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Bump Phreecq to version 3.8.2

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This commit is contained in:
Max Lübke 2024-10-23 13:43:30 +02:00
parent 017d6bd69d
commit 7cc00e335a
122 changed files with 144138 additions and 112010 deletions
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94
.github/workflows/cmake.yml vendored
View File

@ -44,6 +44,8 @@ jobs:
os: [macos-latest, ubuntu-latest, windows-latest] os: [macos-latest, ubuntu-latest, windows-latest]
runs-on: ${{ matrix.os }} runs-on: ${{ matrix.os }}
env:
BUILD_DIR: _ctest # set in ctest.cmake
steps: steps:
- uses: actions/checkout@v4 - uses: actions/checkout@v4
@ -68,9 +70,97 @@ jobs:
- name: Upload results - name: Upload results
uses: actions/upload-artifact@v4 uses: actions/upload-artifact@v4
with: with:
name: ${{ matrix.os }}-test-results name: ${{ matrix.os }}-${{ github.job }}-results
path: ${{ github.workspace }}/_ctest/Testing/ path: ${{ github.workspace }}/${{ env.BUILD_DIR }}/Testing/
test-shared:
strategy:
fail-fast: false
matrix:
os: [macos-latest, ubuntu-latest, windows-latest]
runs-on: ${{ matrix.os }}
env:
BUILD_DIR: _ctest_shared # set in ctest-shared.cmake
steps:
- uses: actions/checkout@v4
- name: Install ninja valgrind (Linux)
if: runner.os == 'Linux'
run: sudo apt-get update && sudo apt-get install -y ninja-build valgrind
- name: Install ninja (macOS)
if: runner.os == 'macOS'
run: brew install ninja
- name: Set up Visual Studio shell (Windows)
if: runner.os == 'Windows'
uses: egor-tensin/vs-shell@v2
with:
arch: x64
- name: CTest
run: ctest -S ctest-shared.cmake -V --output-on-failure --timeout 900
- name: Upload results
uses: actions/upload-artifact@v4
with:
name: ${{ matrix.os }}-${{ github.job }}-results
path: ${{ github.workspace }}/${{ env.BUILD_DIR }}/Testing/
test-clang:
strategy:
fail-fast: false
matrix:
os: [macos-latest, ubuntu-latest, windows-latest]
shared_libs: [OFF, ON]
enable_module: [OFF, ON]
runs-on: ${{ matrix.os }}
env:
BUILD_DIR: _build
steps:
- uses: actions/checkout@v4
- name: Install ninja valgrind (Linux)
if: runner.os == 'Linux'
run: sudo apt-get update && sudo apt-get install -y ninja-build clang valgrind
- name: Install ninja (macOS)
if: runner.os == 'macOS'
run: brew install ninja
- name: Set up Visual Studio shell (Windows)
if: runner.os == 'Windows'
uses: egor-tensin/vs-shell@v2
with:
arch: x64
- name: CMake configure
if: runner.os == 'Linux'
run: CC=clang CXX=clang++ cmake -B ${{ env.BUILD_DIR }} -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON
- name: CMake configure
if: runner.os == 'macOS'
run: CC=$(brew --prefix llvm@15)/bin/clang CXX=$(brew --prefix llvm@15)/bin/clang++ cmake -B ${{ env.BUILD_DIR }} -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON
- name: CMake configure
if: runner.os == 'Windows'
run: cmake -B ${{ env.BUILD_DIR }} -A x64 -T "ClangCL" -DBUILD_SHARED_LIBS=${{ matrix.shared_libs }} -DIPHREEQC_ENABLE_MODULE=${{ matrix.enable_module }} -DCMAKE_CXX_STANDARD=20 -DCMAKE_CXX_STANDARD_REQUIRED=ON
- name: CMake build
run: cmake --build ${{ env.BUILD_DIR }}
- name: CTest
run: ctest --test-dir ${{ env.BUILD_DIR }}
- name: Upload results
uses: actions/upload-artifact@v4
with:
name: ${{ matrix.os }}-${{ github.job }}-SHARED=${{ matrix.shared_libs }}-MODULE=${{ matrix.enable_module }}-results
path: ${{ github.workspace }}/${{ env.BUILD_DIR }}/Testing/
chm: chm:
runs-on: windows-latest runs-on: windows-latest

21
CMakeLists.txt
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@ -271,6 +271,12 @@ if (MSVC_VERSION EQUAL 1400 OR MSVC_VERSION GREATER 1400)
target_compile_definitions(IPhreeqc PUBLIC _SCL_SECURE_NO_WARNINGS) target_compile_definitions(IPhreeqc PUBLIC _SCL_SECURE_NO_WARNINGS)
endif() endif()
if (WIN32 AND BUILD_SHARED_LIBS)
# Required to build IMPLIB
# (Seems to be automatically set when using Visual Studio as the generator)
target_compile_definitions(IPhreeqc PRIVATE _WINDLL)
endif()
# Allow user to override POSTFIX properties (but mandate them so that # Allow user to override POSTFIX properties (but mandate them so that
# all builds can be installed to the same directory) # all builds can be installed to the same directory)
if (NOT CMAKE_DEBUG_POSTFIX) if (NOT CMAKE_DEBUG_POSTFIX)
@ -409,10 +415,14 @@ if (STANDALONE_BUILD)
if (BUILD_TESTING) # may need to add MSVC version check if (BUILD_TESTING) # may need to add MSVC version check
include(FetchContent) include(FetchContent)
# Avoid warning about DOWNLOAD_EXTRACT_TIMESTAMP in CMake 3.24:
if (CMAKE_VERSION VERSION_GREATER_EQUAL "3.24.0")
cmake_policy(SET CMP0135 NEW)
endif()
FetchContent_Declare( FetchContent_Declare(
googletest googletest
GIT_REPOSITORY https://github.com/google/googletest.git URL https://github.com/google/googletest/archive/release-1.12.1.tar.gz
GIT_TAG 58d77fa8070e8cec2dc1ed015d66b454c8d78850 # release-1.12.1
) )
mark_as_advanced( mark_as_advanced(
@ -449,8 +459,11 @@ if (STANDALONE_BUILD)
FetchContent_MakeAvailable(googletest) FetchContent_MakeAvailable(googletest)
if (NOT googletest_POPULATED) if (NOT googletest_POPULATED)
FetchContent_Populate(googletest) # Always build googletest static
add_subdirectory(${googletest_SOURCE_DIR} ${googletest_BINARY_DIR}) set(SAVE_BUILD_SHARED_LIBS ${BUILD_SHARED_LIBS})
set(BUILD_SHARED_LIBS OFF)
FetchContent_MakeAvailable(googletest)
set(BUILD_SHARED_LIBS ${SAVE_BUILD_SHARED_LIBS})
endif() endif()
add_subdirectory(gtest) add_subdirectory(gtest)

4
R/Makefile
View File

@ -32,9 +32,13 @@ DBS = \
ex15.ascii \ ex15.ascii \
frezchem.ascii \ frezchem.ascii \
iso.ascii \ iso.ascii \
Kinec_v3.ascii \
Kinec.v2.ascii \
llnl.ascii \ llnl.ascii \
minteq.ascii \ minteq.ascii \
minteq.v4.ascii \ minteq.v4.ascii \
phreeqc_rates.ascii \
PHREEQC_ThermoddemV1.10_15Dec2020.ascii \
phreeqc.ascii \ phreeqc.ascii \
pitzer.ascii \ pitzer.ascii \
sit.ascii \ sit.ascii \

270
R/R.cpp
View File

@ -30,14 +30,14 @@ accumLine(SEXP line)
const char* str_in; const char* str_in;
// check args // check args
if (!isString(line) || length(line) != 1 || STRING_ELT(line, 0) == NA_STRING) { if (!Rf_isString(line) || Rf_length(line) != 1 || STRING_ELT(line, 0) == NA_STRING) {
error("AccumulateLine:line is not a single string\n"); Rf_error("AccumulateLine:line is not a single string\n");
} }
if (STRING_ELT(line, 0) != NA_STRING) { if (STRING_ELT(line, 0) != NA_STRING) {
str_in = CHAR(STRING_ELT(line, 0)); str_in = CHAR(STRING_ELT(line, 0));
if (R::singleton().AccumulateLine(str_in) != VR_OK) { if (R::singleton().AccumulateLine(str_in) != VR_OK) {
error("%s", R::singleton().GetErrorString()); Rf_error("%s", R::singleton().GetErrorString());
} }
} }
@ -50,18 +50,18 @@ accumLineLst(SEXP line)
const char* str_in; const char* str_in;
// check args // check args
if (!isString(line)) { if (!Rf_isString(line)) {
error("a character vector argument expected"); Rf_error("a character vector argument expected");
} }
int n = length(line); int n = Rf_length(line);
//std::ostringstream oss; //std::ostringstream oss;
for (int i = 0; i < n; ++i) { for (int i = 0; i < n; ++i) {
if (STRING_ELT(line, i) != NA_STRING) { if (STRING_ELT(line, i) != NA_STRING) {
str_in = CHAR(STRING_ELT(line, 0)); str_in = CHAR(STRING_ELT(line, 0));
if (R::singleton().AccumulateLine(str_in) != VR_OK) { if (R::singleton().AccumulateLine(str_in) != VR_OK) {
error("%s", R::singleton().GetErrorString()); Rf_error("%s", R::singleton().GetErrorString());
} }
} }
} }
@ -90,10 +90,10 @@ getAccumLines(void)
{ {
lines.push_back(line); lines.push_back(line);
} }
PROTECT(ans = allocVector(STRSXP, lines.size())); Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
for (size_t i = 0; i < lines.size(); ++i) for (size_t i = 0; i < lines.size(); ++i)
{ {
SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
} }
UNPROTECT(1); UNPROTECT(1);
} }
@ -132,22 +132,22 @@ getCol(int ncol)
if (ns) { if (ns) {
// all strings // all strings
PROTECT(ans = allocVector(STRSXP, rows-1)); Rf_protect(ans = Rf_allocVector(STRSXP, rows-1));
for (int r = 1; r < rows; ++r) { for (int r = 1; r < rows; ++r) {
VarInit(&vv); VarInit(&vv);
R::singleton().GetSelectedOutputValue(r, ncol, &vv); R::singleton().GetSelectedOutputValue(r, ncol, &vv);
switch (vv.type) { switch (vv.type) {
case TT_EMPTY: case TT_EMPTY:
SET_STRING_ELT(ans, r-1, mkChar("")); SET_STRING_ELT(ans, r-1, Rf_mkChar(""));
break; break;
case TT_ERROR: case TT_ERROR:
switch (vv.u.vresult) { switch (vv.u.vresult) {
case VR_OK: SET_STRING_ELT(ans, r-1, mkChar("VR_OK")); break; case VR_OK: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_OK")); break;
case VR_OUTOFMEMORY: SET_STRING_ELT(ans, r-1, mkChar("VR_OUTOFMEMORY")); break; case VR_OUTOFMEMORY: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_OUTOFMEMORY")); break;
case VR_BADVARTYPE: SET_STRING_ELT(ans, r-1, mkChar("VR_BADVARTYPE")); break; case VR_BADVARTYPE: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_BADVARTYPE")); break;
case VR_INVALIDARG: SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDARG")); break; case VR_INVALIDARG: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDARG")); break;
case VR_INVALIDROW: SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDROW")); break; case VR_INVALIDROW: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDROW")); break;
case VR_INVALIDCOL: SET_STRING_ELT(ans, r-1, mkChar("VR_INVALIDCOL")); break; case VR_INVALIDCOL: SET_STRING_ELT(ans, r-1, Rf_mkChar("VR_INVALIDCOL")); break;
} }
break; break;
case TT_LONG: case TT_LONG:
@ -156,7 +156,7 @@ getCol(int ncol)
} else { } else {
snprintf(buffer, sizeof(buffer), "%ld", vv.u.lVal); snprintf(buffer, sizeof(buffer), "%ld", vv.u.lVal);
} }
SET_STRING_ELT(ans, r-1, mkChar(buffer)); SET_STRING_ELT(ans, r-1, Rf_mkChar(buffer));
break; break;
case TT_DOUBLE: case TT_DOUBLE:
if (vv.u.dVal == -999.999 || vv.u.dVal == -99.) { if (vv.u.dVal == -999.999 || vv.u.dVal == -99.) {
@ -164,10 +164,10 @@ getCol(int ncol)
} else { } else {
snprintf(buffer, sizeof(buffer), "%g", vv.u.dVal); snprintf(buffer, sizeof(buffer), "%g", vv.u.dVal);
} }
SET_STRING_ELT(ans, r-1, mkChar(buffer)); SET_STRING_ELT(ans, r-1, Rf_mkChar(buffer));
break; break;
case TT_STRING: case TT_STRING:
SET_STRING_ELT(ans, r-1, mkChar(vv.u.sVal)); SET_STRING_ELT(ans, r-1, Rf_mkChar(vv.u.sVal));
break; break;
} }
VarClear(&vv); VarClear(&vv);
@ -176,7 +176,7 @@ getCol(int ncol)
} // if (ns) } // if (ns)
else if (nd) { else if (nd) {
// all reals // all reals
PROTECT(ans = allocVector(REALSXP, rows-1)); Rf_protect(ans = Rf_allocVector(REALSXP, rows-1));
for (int r = 1; r < rows; ++r) { for (int r = 1; r < rows; ++r) {
VarInit(&vv); VarInit(&vv);
R::singleton().GetSelectedOutputValue(r, ncol, &vv); R::singleton().GetSelectedOutputValue(r, ncol, &vv);
@ -210,7 +210,7 @@ getCol(int ncol)
} // if (nd) } // if (nd)
else if (nl) { else if (nl) {
// all ints // all ints
PROTECT(ans = allocVector(INTSXP, rows-1)); Rf_protect(ans = Rf_allocVector(INTSXP, rows-1));
for (int r = 1; r < rows; ++r) { for (int r = 1; r < rows; ++r) {
VarInit(&vv); VarInit(&vv);
R::singleton().GetSelectedOutputValue(r, ncol, &vv); R::singleton().GetSelectedOutputValue(r, ncol, &vv);
@ -237,7 +237,7 @@ getCol(int ncol)
} // if (nl) } // if (nl)
else { else {
// all NA // all NA
PROTECT(ans = allocVector(INTSXP, rows-1)); Rf_protect(ans = Rf_allocVector(INTSXP, rows-1));
for (int r = 1; r < rows; ++r) { for (int r = 1; r < rows; ++r) {
INTEGER(ans)[r-1] = NA_INTEGER; INTEGER(ans)[r-1] = NA_INTEGER;
} // for } // for
@ -250,8 +250,8 @@ SEXP
getDumpFileName(void) getDumpFileName(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(STRSXP, 1)); Rf_protect(ans = Rf_allocVector(STRSXP, 1));
SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetDumpFileName())); SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetDumpFileName()));
UNPROTECT(1); UNPROTECT(1);
return ans; return ans;
} }
@ -270,10 +270,10 @@ getDumpStrings(void)
{ {
lines.push_back(line); lines.push_back(line);
} }
PROTECT(ans = allocVector(STRSXP, lines.size())); Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
for (size_t i = 0; i < lines.size(); ++i) for (size_t i = 0; i < lines.size(); ++i)
{ {
SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
} }
UNPROTECT(1); UNPROTECT(1);
} }
@ -284,8 +284,8 @@ SEXP
getErrorFileName(void) getErrorFileName(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(STRSXP, 1)); Rf_protect(ans = Rf_allocVector(STRSXP, 1));
SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetErrorFileName())); SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetErrorFileName()));
UNPROTECT(1); UNPROTECT(1);
return ans; return ans;
} }
@ -294,7 +294,7 @@ SEXP
getDumpFileOn(void) getDumpFileOn(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(LGLSXP, 1)); Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
if (R::singleton().GetDumpFileOn()) { if (R::singleton().GetDumpFileOn()) {
LOGICAL(ans)[0] = TRUE; LOGICAL(ans)[0] = TRUE;
} }
@ -309,7 +309,7 @@ SEXP
getDumpStringOn(void) getDumpStringOn(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(LGLSXP, 1)); Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
if (R::singleton().GetDumpStringOn()) { if (R::singleton().GetDumpStringOn()) {
LOGICAL(ans)[0] = TRUE; LOGICAL(ans)[0] = TRUE;
} }
@ -324,7 +324,7 @@ SEXP
getErrorFileOn(void) getErrorFileOn(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(LGLSXP, 1)); Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
if (R::singleton().GetErrorFileOn()) { if (R::singleton().GetErrorFileOn()) {
LOGICAL(ans)[0] = TRUE; LOGICAL(ans)[0] = TRUE;
} }
@ -339,7 +339,7 @@ SEXP
getErrorStringOn(void) getErrorStringOn(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(LGLSXP, 1)); Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
if (R::singleton().GetErrorStringOn()) { if (R::singleton().GetErrorStringOn()) {
LOGICAL(ans)[0] = TRUE; LOGICAL(ans)[0] = TRUE;
} }
@ -354,7 +354,7 @@ SEXP
getLogFileOn(void) getLogFileOn(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(LGLSXP, 1)); Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
if (R::singleton().GetLogFileOn()) { if (R::singleton().GetLogFileOn()) {
LOGICAL(ans)[0] = TRUE; LOGICAL(ans)[0] = TRUE;
} }
@ -369,7 +369,7 @@ SEXP
getLogStringOn(void) getLogStringOn(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(LGLSXP, 1)); Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
if (R::singleton().GetLogStringOn()) { if (R::singleton().GetLogStringOn()) {
LOGICAL(ans)[0] = TRUE; LOGICAL(ans)[0] = TRUE;
} }
@ -384,7 +384,7 @@ SEXP
getOutputStringOn(void) getOutputStringOn(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(LGLSXP, 1)); Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
if (R::singleton().GetOutputStringOn()) { if (R::singleton().GetOutputStringOn()) {
LOGICAL(ans)[0] = TRUE; LOGICAL(ans)[0] = TRUE;
} }
@ -409,10 +409,10 @@ getErrorStrings(void)
{ {
lines.push_back(line); lines.push_back(line);
} }
PROTECT(ans = allocVector(STRSXP, lines.size())); Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
for (size_t i = 0; i < lines.size(); ++i) for (size_t i = 0; i < lines.size(); ++i)
{ {
SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
} }
UNPROTECT(1); UNPROTECT(1);
} }
@ -423,8 +423,8 @@ SEXP
getLogFileName(void) getLogFileName(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(STRSXP, 1)); Rf_protect(ans = Rf_allocVector(STRSXP, 1));
SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetLogFileName())); SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetLogFileName()));
UNPROTECT(1); UNPROTECT(1);
return ans; return ans;
} }
@ -443,10 +443,10 @@ getLogStrings(void)
{ {
lines.push_back(line); lines.push_back(line);
} }
PROTECT(ans = allocVector(STRSXP, lines.size())); Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
for (size_t i = 0; i < lines.size(); ++i) for (size_t i = 0; i < lines.size(); ++i)
{ {
SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
} }
UNPROTECT(1); UNPROTECT(1);
} }
@ -457,8 +457,8 @@ SEXP
getOutputFileName(void) getOutputFileName(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(STRSXP, 1)); Rf_protect(ans = Rf_allocVector(STRSXP, 1));
SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetOutputFileName())); SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetOutputFileName()));
UNPROTECT(1); UNPROTECT(1);
return ans; return ans;
} }
@ -467,7 +467,7 @@ SEXP
getOutputFileOn(void) getOutputFileOn(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(LGLSXP, 1)); Rf_protect(ans = Rf_allocVector(LGLSXP, 1));
if (R::singleton().GetOutputFileOn()) { if (R::singleton().GetOutputFileOn()) {
LOGICAL(ans)[0] = 1; LOGICAL(ans)[0] = 1;
} }
@ -492,10 +492,10 @@ getOutputStrings(void)
{ {
lines.push_back(line); lines.push_back(line);
} }
PROTECT(ans = allocVector(STRSXP, lines.size())); Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
for (size_t i = 0; i < lines.size(); ++i) for (size_t i = 0; i < lines.size(); ++i)
{ {
SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
} }
UNPROTECT(1); UNPROTECT(1);
} }
@ -507,13 +507,13 @@ getSelectedOutputFileName(SEXP nuser)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isInteger(nuser) || length(nuser) != 1) { if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
error("GetSelectedOutputFileName:nuser must be a single integer\n"); Rf_error("GetSelectedOutputFileName:nuser must be a single integer\n");
} }
int save = R::singleton().GetCurrentSelectedOutputUserNumber(); int save = R::singleton().GetCurrentSelectedOutputUserNumber();
R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]); R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]);
PROTECT(ans = allocVector(STRSXP, 1)); Rf_protect(ans = Rf_allocVector(STRSXP, 1));
SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetSelectedOutputFileName())); SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetSelectedOutputFileName()));
UNPROTECT(1); UNPROTECT(1);
R::singleton().SetCurrentSelectedOutputUserNumber(save); R::singleton().SetCurrentSelectedOutputUserNumber(save);
return ans; return ans;
@ -533,10 +533,10 @@ getSelectedOutputStrings(void)
{ {
lines.push_back(line); lines.push_back(line);
} }
PROTECT(ans = allocVector(STRSXP, lines.size())); Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
for (size_t i = 0; i < lines.size(); ++i) for (size_t i = 0; i < lines.size(); ++i)
{ {
SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
} }
UNPROTECT(1); UNPROTECT(1);
} }
@ -555,21 +555,21 @@ getSelectedOutputStringsLst(void)
SEXP so; SEXP so;
char buffer[80]; char buffer[80];
PROTECT(list = allocVector(VECSXP, n)); Rf_protect(list = Rf_allocVector(VECSXP, n));
PROTECT(attr = allocVector(STRSXP, n)); Rf_protect(attr = Rf_allocVector(STRSXP, n));
int save = R::singleton().GetCurrentSelectedOutputUserNumber(); int save = R::singleton().GetCurrentSelectedOutputUserNumber();
for (int i = 0; i < n; ++i) { for (int i = 0; i < n; ++i) {
int d = R::singleton().GetNthSelectedOutputUserNumber(i); int d = R::singleton().GetNthSelectedOutputUserNumber(i);
::snprintf(buffer, sizeof(buffer), "n%d", d); ::snprintf(buffer, sizeof(buffer), "n%d", d);
SET_STRING_ELT(attr, i, mkChar(buffer)); SET_STRING_ELT(attr, i, Rf_mkChar(buffer));
R::singleton().SetCurrentSelectedOutputUserNumber(d); R::singleton().SetCurrentSelectedOutputUserNumber(d);
PROTECT(so = getSelectedOutputStrings()); Rf_protect(so = getSelectedOutputStrings());
SET_VECTOR_ELT(list, i, so); SET_VECTOR_ELT(list, i, so);
UNPROTECT(1); UNPROTECT(1);
} }
R::singleton().SetCurrentSelectedOutputUserNumber(save); R::singleton().SetCurrentSelectedOutputUserNumber(save);
setAttrib(list, R_NamesSymbol, attr); Rf_setAttrib(list, R_NamesSymbol, attr);
UNPROTECT(2); UNPROTECT(2);
} }
@ -600,34 +600,34 @@ getSelOut(void)
return list; return list;
} }
PROTECT(list = allocVector(VECSXP, cols)); Rf_protect(list = Rf_allocVector(VECSXP, cols));
PROTECT(attr = allocVector(STRSXP, cols)); Rf_protect(attr = Rf_allocVector(STRSXP, cols));
for (c = 0; c < cols; ++c) { for (c = 0; c < cols; ++c) {
VarInit(&vn); VarInit(&vn);
R::singleton().GetSelectedOutputValue(0, c, &vn); R::singleton().GetSelectedOutputValue(0, c, &vn);
PROTECT(col = getCol(c)); Rf_protect(col = getCol(c));
SET_VECTOR_ELT(list, c, col); SET_VECTOR_ELT(list, c, col);
SET_STRING_ELT(attr, c, mkChar(vn.u.sVal)); SET_STRING_ELT(attr, c, Rf_mkChar(vn.u.sVal));
UNPROTECT(1); UNPROTECT(1);
VarClear(&vn); VarClear(&vn);
} }
setAttrib(list, R_NamesSymbol, attr); Rf_setAttrib(list, R_NamesSymbol, attr);
// Turn the data "list" into a "data.frame" // Turn the data "list" into a "data.frame"
// see model.c // see model.c
PROTECT(klass = mkString("data.frame")); Rf_protect(klass = Rf_mkString("data.frame"));
setAttrib(list, R_ClassSymbol, klass); Rf_setAttrib(list, R_ClassSymbol, klass);
UNPROTECT(1); UNPROTECT(1);
PROTECT(row_names = allocVector(INTSXP, rows-1)); Rf_protect(row_names = Rf_allocVector(INTSXP, rows-1));
for (r = 0; r < rows-1; ++r) INTEGER(row_names)[r] = r+1; for (r = 0; r < rows-1; ++r) INTEGER(row_names)[r] = r+1;
setAttrib(list, R_RowNamesSymbol, row_names); Rf_setAttrib(list, R_RowNamesSymbol, row_names);
UNPROTECT(1); UNPROTECT(1);
UNPROTECT(2); UNPROTECT(2);
@ -646,21 +646,21 @@ getSelOutLst(void)
SEXP so; SEXP so;
char buffer[80]; char buffer[80];
PROTECT(list = allocVector(VECSXP, n)); Rf_protect(list = Rf_allocVector(VECSXP, n));
PROTECT(attr = allocVector(STRSXP, n)); Rf_protect(attr = Rf_allocVector(STRSXP, n));
int save = R::singleton().GetCurrentSelectedOutputUserNumber(); int save = R::singleton().GetCurrentSelectedOutputUserNumber();
for (int i = 0; i < n; ++i) { for (int i = 0; i < n; ++i) {
int d = R::singleton().GetNthSelectedOutputUserNumber(i); int d = R::singleton().GetNthSelectedOutputUserNumber(i);
::snprintf(buffer, sizeof(buffer), "n%d", d); ::snprintf(buffer, sizeof(buffer), "n%d", d);
SET_STRING_ELT(attr, i, mkChar(buffer)); SET_STRING_ELT(attr, i, Rf_mkChar(buffer));
R::singleton().SetCurrentSelectedOutputUserNumber(d); R::singleton().SetCurrentSelectedOutputUserNumber(d);
PROTECT(so = getSelOut()); Rf_protect(so = getSelOut());
SET_VECTOR_ELT(list, i, so); SET_VECTOR_ELT(list, i, so);
UNPROTECT(1); UNPROTECT(1);
} }
R::singleton().SetCurrentSelectedOutputUserNumber(save); R::singleton().SetCurrentSelectedOutputUserNumber(save);
setAttrib(list, R_NamesSymbol, attr); Rf_setAttrib(list, R_NamesSymbol, attr);
UNPROTECT(2); UNPROTECT(2);
} }
@ -671,8 +671,8 @@ SEXP
getVersionString(void) getVersionString(void)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
PROTECT(ans = allocVector(STRSXP, 1)); Rf_protect(ans = Rf_allocVector(STRSXP, 1));
SET_STRING_ELT(ans, 0, mkChar(R::singleton().GetVersionString())); SET_STRING_ELT(ans, 0, Rf_mkChar(R::singleton().GetVersionString()));
UNPROTECT(1); UNPROTECT(1);
return ans; return ans;
} }
@ -691,10 +691,10 @@ getWarningStrings(void)
{ {
lines.push_back(line); lines.push_back(line);
} }
PROTECT(ans = allocVector(STRSXP, lines.size())); Rf_protect(ans = Rf_allocVector(STRSXP, lines.size()));
for (size_t i = 0; i < lines.size(); ++i) for (size_t i = 0; i < lines.size(); ++i)
{ {
SET_STRING_ELT(ans, i, mkChar(lines[i].c_str())); SET_STRING_ELT(ans, i, Rf_mkChar(lines[i].c_str()));
} }
UNPROTECT(1); UNPROTECT(1);
} }
@ -708,10 +708,10 @@ listComps(void)
std::list< std::string > lc = R::singleton().ListComponents(); std::list< std::string > lc = R::singleton().ListComponents();
if (lc.size() > 0) { if (lc.size() > 0) {
PROTECT(ans = allocVector(STRSXP, lc.size())); Rf_protect(ans = Rf_allocVector(STRSXP, lc.size()));
std::list< std::string >::iterator li = lc.begin(); std::list< std::string >::iterator li = lc.begin();
for (int i = 0; li != lc.end(); ++i, ++li) { for (int i = 0; li != lc.end(); ++i, ++li) {
SET_STRING_ELT(ans, i, mkChar((*li).c_str())); SET_STRING_ELT(ans, i, Rf_mkChar((*li).c_str()));
} }
UNPROTECT(1); UNPROTECT(1);
return(ans); return(ans);
@ -726,14 +726,14 @@ loadDB(SEXP filename)
const char* name; const char* name;
// check args // check args
if (!isString(filename) || length(filename) != 1) { if (!Rf_isString(filename) || Rf_length(filename) != 1) {
error("'filename' is not a single string"); Rf_error("'filename' is not a single string");
} }
name = CHAR(STRING_ELT(filename, 0)); name = CHAR(STRING_ELT(filename, 0));
if (R::singleton().LoadDatabase(name) != VR_OK) { if (R::singleton().LoadDatabase(name) != VR_OK) {
error("%s", R::singleton().GetErrorString()); Rf_error("%s", R::singleton().GetErrorString());
} }
return(R_NilValue); return(R_NilValue);
@ -743,11 +743,11 @@ SEXP
loadDBLst(SEXP input) loadDBLst(SEXP input)
{ {
// check args // check args
if (!isString(input)) { if (!Rf_isString(input)) {
error("a character vector argument expected"); Rf_error("a character vector argument expected");
} }
int n = length(input); int n = Rf_length(input);
std::ostringstream *poss = new std::ostringstream(); std::ostringstream *poss = new std::ostringstream();
for (int i = 0; i < n; ++i) { for (int i = 0; i < n; ++i) {
@ -759,7 +759,7 @@ loadDBLst(SEXP input)
if (R::singleton().LoadDatabaseString((*poss).str().c_str()) != VR_OK) { if (R::singleton().LoadDatabaseString((*poss).str().c_str()) != VR_OK) {
// all dtors must be called before error // all dtors must be called before error
delete poss; delete poss;
error("%s", R::singleton().GetErrorString()); Rf_error("%s", R::singleton().GetErrorString());
} }
delete poss; delete poss;
@ -772,14 +772,14 @@ loadDBStr(SEXP input)
const char* string; const char* string;
// check args // check args
if (!isString(input) || length(input) != 1) { if (!Rf_isString(input) || Rf_length(input) != 1) {
error("'input' is not a single string"); Rf_error("'input' is not a single string");
} }
string = CHAR(STRING_ELT(input, 0)); string = CHAR(STRING_ELT(input, 0));
if (R::singleton().LoadDatabaseString(string) != VR_OK) { if (R::singleton().LoadDatabaseString(string) != VR_OK) {
error("%s", R::singleton().GetErrorString()); Rf_error("%s", R::singleton().GetErrorString());
} }
return(R_NilValue); return(R_NilValue);
@ -789,7 +789,7 @@ SEXP
runAccum(void) runAccum(void)
{ {
if (R::singleton().RunAccumulated() != VR_OK) { if (R::singleton().RunAccumulated() != VR_OK) {
error("%s", R::singleton().GetErrorString()); Rf_error("%s", R::singleton().GetErrorString());
} }
return(R_NilValue); return(R_NilValue);
} }
@ -800,13 +800,13 @@ runFile(SEXP filename)
const char* name; const char* name;
// check args // check args
if (!isString(filename) || length(filename) != 1 || STRING_ELT(filename, 0) == NA_STRING) { if (!Rf_isString(filename) || Rf_length(filename) != 1 || STRING_ELT(filename, 0) == NA_STRING) {
error("'filename' must be a single character string"); Rf_error("'filename' must be a single character string");
} }
name = CHAR(STRING_ELT(filename, 0)); name = CHAR(STRING_ELT(filename, 0));
if (R::singleton().RunFile(name) != VR_OK) { if (R::singleton().RunFile(name) != VR_OK) {
error("%s", R::singleton().GetErrorString()); Rf_error("%s", R::singleton().GetErrorString());
} }
return(R_NilValue); return(R_NilValue);
@ -818,13 +818,13 @@ runString(SEXP input)
const char* in; const char* in;
// check args // check args
if (!isString(input)) { if (!Rf_isString(input)) {
error("a character vector argument expected"); Rf_error("a character vector argument expected");
} }
in = CHAR(STRING_ELT(input, 0)); in = CHAR(STRING_ELT(input, 0));
if (R::singleton().RunString(in) != VR_OK) { if (R::singleton().RunString(in) != VR_OK) {
error("%s", R::singleton().GetErrorString()); Rf_error("%s", R::singleton().GetErrorString());
} }
return(R_NilValue); return(R_NilValue);
@ -834,11 +834,11 @@ SEXP
runStringLst(SEXP input) runStringLst(SEXP input)
{ {
// check args // check args
if (!isString(input)) { if (!Rf_isString(input)) {
error("a character vector argument expected"); Rf_error("a character vector argument expected");
} }
int n = length(input); int n = Rf_length(input);
std::ostringstream *poss = new std::ostringstream(); std::ostringstream *poss = new std::ostringstream();
for (int i = 0; i < n; ++i) { for (int i = 0; i < n; ++i) {
@ -849,7 +849,7 @@ runStringLst(SEXP input)
if (R::singleton().RunString((*poss).str().c_str()) != VR_OK) { if (R::singleton().RunString((*poss).str().c_str()) != VR_OK) {
delete poss; delete poss;
error("%s", R::singleton().GetErrorString()); Rf_error("%s", R::singleton().GetErrorString());
} }
delete poss; delete poss;
@ -862,8 +862,8 @@ setDumpFileName(SEXP filename)
const char* name; const char* name;
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isString(filename) || length(filename) != 1) { if (!Rf_isString(filename) || Rf_length(filename) != 1) {
error("SetDumpFileName:filename is not a single string\n"); Rf_error("SetDumpFileName:filename is not a single string\n");
} }
name = CHAR(STRING_ELT(filename, 0)); name = CHAR(STRING_ELT(filename, 0));
@ -876,9 +876,9 @@ setDumpFileOn(SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isLogical(value) || length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) { if (!Rf_isLogical(value) || Rf_length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) {
R::singleton().AddError("SetDumpFileOn: value must either be \"TRUE\" or \"FALSE\""); R::singleton().AddError("SetDumpFileOn: value must either be \"TRUE\" or \"FALSE\"");
error("value must either be \"TRUE\" or \"FALSE\"\n"); Rf_error("value must either be \"TRUE\" or \"FALSE\"\n");
} }
R::singleton().SetDumpFileOn(LOGICAL(value)[0]); R::singleton().SetDumpFileOn(LOGICAL(value)[0]);
return(ans); return(ans);
@ -889,8 +889,8 @@ setDumpStringOn(SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isLogical(value) || length(value) != 1) { if (!Rf_isLogical(value) || Rf_length(value) != 1) {
error("SetDumpStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); Rf_error("SetDumpStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
} }
R::singleton().SetDumpStringOn(LOGICAL(value)[0]); R::singleton().SetDumpStringOn(LOGICAL(value)[0]);
return(ans); return(ans);
@ -902,8 +902,8 @@ setErrorFileName(SEXP filename)
const char* name; const char* name;
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isString(filename) || length(filename) != 1) { if (!Rf_isString(filename) || Rf_length(filename) != 1) {
error("SetErrorFileName:filename is not a single string\n"); Rf_error("SetErrorFileName:filename is not a single string\n");
} }
name = CHAR(STRING_ELT(filename, 0)); name = CHAR(STRING_ELT(filename, 0));
@ -916,9 +916,9 @@ setErrorFileOn(SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isLogical(value) || length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) { if (!Rf_isLogical(value) || Rf_length(value) != 1 || LOGICAL(value)[0] == NA_LOGICAL) {
R::singleton().AddError("SetErrorFileOn: value must either be \"TRUE\" or \"FALSE\""); R::singleton().AddError("SetErrorFileOn: value must either be \"TRUE\" or \"FALSE\"");
error("value must either be \"TRUE\" or \"FALSE\"\n"); Rf_error("value must either be \"TRUE\" or \"FALSE\"\n");
} }
R::singleton().SetErrorFileOn(LOGICAL(value)[0]); R::singleton().SetErrorFileOn(LOGICAL(value)[0]);
return(ans); return(ans);
@ -929,8 +929,8 @@ setErrorStringOn(SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isLogical(value) || length(value) != 1) { if (!Rf_isLogical(value) || Rf_length(value) != 1) {
error("SetErrorStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); Rf_error("SetErrorStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
} }
R::singleton().SetErrorStringOn(LOGICAL(value)[0]); R::singleton().SetErrorStringOn(LOGICAL(value)[0]);
return(ans); return(ans);
@ -942,8 +942,8 @@ setLogFileName(SEXP filename)
const char* name; const char* name;
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isString(filename) || length(filename) != 1) { if (!Rf_isString(filename) || Rf_length(filename) != 1) {
error("SetLogFileName:filename is not a single string\n"); Rf_error("SetLogFileName:filename is not a single string\n");
} }
name = CHAR(STRING_ELT(filename, 0)); name = CHAR(STRING_ELT(filename, 0));
@ -956,9 +956,9 @@ setLogFileOn(SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isLogical(value) || length(value) != 1) { if (!Rf_isLogical(value) || Rf_length(value) != 1) {
R::singleton().AddError("SetLogFileOn: value must either be \"TRUE\" or \"FALSE\""); R::singleton().AddError("SetLogFileOn: value must either be \"TRUE\" or \"FALSE\"");
error("value must either be \"TRUE\" or \"FALSE\""); Rf_error("value must either be \"TRUE\" or \"FALSE\"");
} }
R::singleton().SetLogFileOn(LOGICAL(value)[0]); R::singleton().SetLogFileOn(LOGICAL(value)[0]);
return(ans); return(ans);
@ -969,8 +969,8 @@ setLogStringOn(SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isLogical(value) || length(value) != 1) { if (!Rf_isLogical(value) || Rf_length(value) != 1) {
error("SetLogStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); Rf_error("SetLogStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
} }
R::singleton().SetLogStringOn(LOGICAL(value)[0]); R::singleton().SetLogStringOn(LOGICAL(value)[0]);
return(ans); return(ans);
@ -982,8 +982,8 @@ setOutputFileName(SEXP filename)
const char* name; const char* name;
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isString(filename) || length(filename) != 1) { if (!Rf_isString(filename) || Rf_length(filename) != 1) {
error("SetOutputFileName:filename is not a single string\n"); Rf_error("SetOutputFileName:filename is not a single string\n");
} }
name = CHAR(STRING_ELT(filename, 0)); name = CHAR(STRING_ELT(filename, 0));
@ -996,8 +996,8 @@ setOutputFileOn(SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isLogical(value) || length(value) != 1) { if (!Rf_isLogical(value) || Rf_length(value) != 1) {
error("value must either be \"TRUE\" or \"FALSE\"\n"); Rf_error("value must either be \"TRUE\" or \"FALSE\"\n");
} }
R::singleton().SetOutputFileOn(LOGICAL(value)[0]); R::singleton().SetOutputFileOn(LOGICAL(value)[0]);
return(ans); return(ans);
@ -1008,8 +1008,8 @@ setOutputStringOn(SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isLogical(value) || length(value) != 1) { if (!Rf_isLogical(value) || Rf_length(value) != 1) {
error("SetOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); Rf_error("SetOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
} }
R::singleton().SetOutputStringOn(LOGICAL(value)[0]); R::singleton().SetOutputStringOn(LOGICAL(value)[0]);
return(ans); return(ans);
@ -1020,11 +1020,11 @@ setSelectedOutputFileName(SEXP nuser, SEXP filename)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isInteger(nuser) || length(nuser) != 1) { if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
error("SetSelectedOutputFileName:nuser must be a single integer\n"); Rf_error("SetSelectedOutputFileName:nuser must be a single integer\n");
} }
if (!isString(filename) || length(filename) != 1) { if (!Rf_isString(filename) || Rf_length(filename) != 1) {
error("SetSelectedOutputFileName:filename is not a single string\n"); Rf_error("SetSelectedOutputFileName:filename is not a single string\n");
} }
int save = R::singleton().GetCurrentSelectedOutputUserNumber(); int save = R::singleton().GetCurrentSelectedOutputUserNumber();
const char* name = CHAR(STRING_ELT(filename, 0)); const char* name = CHAR(STRING_ELT(filename, 0));
@ -1039,11 +1039,11 @@ setSelectedOutputFileOn(SEXP nuser, SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isInteger(nuser) || length(nuser) != 1) { if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
error("nuser must be a single integer\n"); Rf_error("nuser must be a single integer\n");
} }
if (!isLogical(value) || length(value) != 1) { if (!Rf_isLogical(value) || Rf_length(value) != 1) {
error("value must either be \"TRUE\" or \"FALSE\"\n"); Rf_error("value must either be \"TRUE\" or \"FALSE\"\n");
} }
int save = R::singleton().GetCurrentSelectedOutputUserNumber(); int save = R::singleton().GetCurrentSelectedOutputUserNumber();
R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]); R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]);
@ -1057,11 +1057,11 @@ setSelectedOutputStringOn(SEXP nuser, SEXP value)
{ {
SEXP ans = R_NilValue; SEXP ans = R_NilValue;
// check args // check args
if (!isInteger(nuser) || length(nuser) != 1) { if (!Rf_isInteger(nuser) || Rf_length(nuser) != 1) {
error("SetSelectedOutputStringOn:nuser must be a single integer\n"); Rf_error("SetSelectedOutputStringOn:nuser must be a single integer\n");
} }
if (!isLogical(value) || length(value) != 1) { if (!Rf_isLogical(value) || Rf_length(value) != 1) {
error("SetSelectedOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n"); Rf_error("SetSelectedOutputStringOn:value must either be \"TRUE\" or \"FALSE\"\n");
} }
int save = R::singleton().GetCurrentSelectedOutputUserNumber(); int save = R::singleton().GetCurrentSelectedOutputUserNumber();
R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]); R::singleton().SetCurrentSelectedOutputUserNumber(INTEGER(nuser)[0]);

4
R/build-databases.R
View File

@ -16,9 +16,13 @@ core10.dat <- scan("core10.ascii", what="", sep="\n")
ex15.dat <- scan("ex15.ascii", what="", sep="\n") ex15.dat <- scan("ex15.ascii", what="", sep="\n")
frezchem.dat <- scan("frezchem.ascii", what="", sep="\n") frezchem.dat <- scan("frezchem.ascii", what="", sep="\n")
iso.dat <- scan("iso.ascii", what="", sep="\n") iso.dat <- scan("iso.ascii", what="", sep="\n")
Kinec_v3.dat <- scan("Kinec_v3.ascii", what="", sep="\n")
Kinec.v2.dat <- scan("Kinec.v2.ascii", what="", sep="\n")
llnl.dat <- scan("llnl.ascii", what="", sep="\n") llnl.dat <- scan("llnl.ascii", what="", sep="\n")
minteq.dat <- scan("minteq.ascii", what="", sep="\n") minteq.dat <- scan("minteq.ascii", what="", sep="\n")
minteq.v4.dat <- scan("minteq.v4.ascii", what="", sep="\n") minteq.v4.dat <- scan("minteq.v4.ascii", what="", sep="\n")
phreeqc_rates.dat <- scan("phreeqc_rates.ascii", what="", sep="\n")
PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n")
pitzer.dat <- scan("pitzer.ascii", what="", sep="\n") pitzer.dat <- scan("pitzer.ascii", what="", sep="\n")
sit.dat <- scan("sit.ascii", what="", sep="\n") sit.dat <- scan("sit.ascii", what="", sep="\n")
Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n") Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n")

162
R/phreeqc.R.in
View File

@ -1377,37 +1377,6 @@ function(nuser, value) {
##' @name phreeqc.dat
##' @title The phreeqc.dat database
##' @description phreeqc.dat is a phreeqc database file derived from PHREEQE,
##' which is consistent with wateq4f.dat, but has a smaller set of elements and
##' aqueous species. The database has been reformatted for use by
##' \code{\link{phrLoadDatabaseString}}.
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat)
##' @keywords dataset
NULL
##' @name ex15.dat
##' @title The ex15.dat database
##' @description ex15.dat is a database used by example 15 (\code{\link{ex15}}).
##' The database has been reformatted for use by
##' \code{\link{phrLoadDatabaseString}}.
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat)
##' @keywords dataset
NULL
##' @name Amm.dat ##' @name Amm.dat
##' @title The Amm.dat database. ##' @title The Amm.dat database.
##' @description Amm.dat is the same as phreeqc.dat, except that ammonia redox ##' @description Amm.dat is the same as phreeqc.dat, except that ammonia redox
@ -1456,14 +1425,16 @@ NULL
##' @name Tipping_Hurley.dat ##' @name ex15.dat
##' @title The Tipping_Hurley.dat database ##' @title The ex15.dat database
##' @description Tipping_Hurley.dat is a database for organic-ligand ##' @description ex15.dat is a database used by example 15 (\code{\link{ex15}}).
##' binding approximating WHAM by Tipping and Hurley. ##' The database has been reformatted for use by
##' \code{\link{phrLoadDatabaseString}}. ##' \code{\link{phrLoadDatabaseString}}.
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @usage Tipping_Hurley.dat # phrLoadDatabaseString(Tipping_Hurley.dat) ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1484,15 +1455,51 @@ NULL
##' @name wateq4f.dat ##' @name iso.dat
##' @title The wateq4f.dat database. ##' @title The iso.dat database.
##' @description wateq4f.dat is a database derived from WATEQ4F. The database ##' @description iso.dat is a partial implementation of the individual component
##' has been reformatted for use by \code{\link{phrLoadDatabaseString}}. ##' approach to isotope calculations as described by Thorstenson and Parkhurst.
##' The database has been reformatted for use by
##' \code{\link{phrLoadDatabaseString}}.
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat) ##' @usage iso.dat # phrLoadDatabaseString(iso.dat)
##' @keywords dataset
NULL
##' @name Kinec_v3.dat
##' @title Thermodynamic and rates database from Oelkers and coworkers.
##' @description Kinec_v3.dat contains the parameters for calculating mineral
##' dissolution rates for primary and secondary silicate minerals using the equations
##' and parameters reported by Hermanska et al. (2022, 2023), and dissolution rates
##' for other non)-silicate mineral systems using the equations and parameters
##' reported by Oelkers and Addassi (2024, in preparation).
##' @docType data
##' @family Databases
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage Kinec_v3.dat # phrLoadDatabaseString(Kinec_v3.dat)
##' @keywords dataset
NULL
##' @name Kinec.v2.dat
##' @title Thermodynamic and rates database from Oelkers and coworkers.
##' @description Kinec.v2.dat contains the parameters for calculating mineral
##' dissolution rates for primary and secondary silicate minerals using the equations
##' and parameters reported by Hermanska et al. (2022, 2023), and dissolution rates
##' for other non)-silicate mineral systems using the equations and parameters
##' reported by Oelkers and Addassi (2024, in preparation).
##' @docType data
##' @family Databases
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage Kinec.v2.dat # phrLoadDatabaseString(Kinec.v2.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1543,6 +1550,56 @@ NULL
##' @name phreeqc_rates.dat
##' @title Thermodynamic and rates database
##' @description Same as the phreeqc.dat database, but with new data blocks
##' RATE_PARAMETERS_HERMANSKA, RATE_PARAMETERS_PK, and
##' RATE_PARAMETERS_SVD that tabulate rate parameters from Hermanska
##' and others (2023), Palandri and Kharaka (2004), and Sverdrup and
##' others (2019). The Sverdrup parameters are only for two minerals
##' as a demonstration. Basic functions RATE_HERMANSKA, RATE_PK, and
##' RATE_SVD can be used to calculate rates using the corresponding
##' parameters.
##' @docType data
##' @family Databases
##' @references Hermanska and others (2023), Palandri and Kharaka (2004),
##' and Sverdrup and others (2019).
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage phreeqc_rates.dat # phrLoadDatabaseString(phreeqc_rates.dat)
##' @keywords dataset
NULL
##' @name PHREEQC_ThermoddemV1.10_15Dec2020.dat
##' @title Thermochemical Database from the BRGM institute (French Geological Survey)
##' @description Thermochemical Database from the BRGM institute (French Geological Survey)
##' @docType data
##' @family Databases
##' @references \url{https://thermoddem.brgm.fr/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat
##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat)
NULL
##' @name phreeqc.dat
##' @title The phreeqc.dat database
##' @description phreeqc.dat is a phreeqc database file derived from PHREEQE,
##' which is consistent with wateq4f.dat, but has a smaller set of elements and
##' aqueous species. The database has been reformatted for use by
##' \code{\link{phrLoadDatabaseString}}.
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat)
##' @keywords dataset
NULL
##' @name pitzer.dat ##' @name pitzer.dat
##' @title The pitzer.dat database. ##' @title The pitzer.dat database.
##' @description pitzer.dat is a database for the specific-ion-interaction model ##' @description pitzer.dat is a database for the specific-ion-interaction model
@ -1574,17 +1631,28 @@ NULL
##' @name iso.dat ##' @name Tipping_Hurley.dat
##' @title The iso.dat database. ##' @title The Tipping_Hurley.dat database
##' @description iso.dat is a partial implementation of the individual component ##' @description Tipping_Hurley.dat is a database for organic-ligand
##' approach to isotope calculations as described by Thorstenson and Parkhurst. ##' binding approximating WHAM by Tipping and Hurley.
##' The database has been reformatted for use by
##' \code{\link{phrLoadDatabaseString}}. ##' \code{\link{phrLoadDatabaseString}}.
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @usage Tipping_Hurley.dat # phrLoadDatabaseString(Tipping_Hurley.dat)
##' @keywords dataset
NULL
##' @name wateq4f.dat
##' @title The wateq4f.dat database.
##' @description wateq4f.dat is a database derived from WATEQ4F. The database
##' has been reformatted for use by \code{\link{phrLoadDatabaseString}}.
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage iso.dat # phrLoadDatabaseString(iso.dat) ##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL

32
ctest-shared.cmake Normal file
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@ -0,0 +1,32 @@
include(CTestConfig.cmake)
site_name(CTEST_SITE)
set(CTEST_BUILD_NAME ${CMAKE_HOST_SYSTEM_NAME})
set(CTEST_SOURCE_DIRECTORY "${CTEST_SCRIPT_DIRECTORY}")
set(CTEST_BINARY_DIRECTORY "${CTEST_SCRIPT_DIRECTORY}/_ctest_shared")
##set(ENV{CXXFLAGS} "--coverage")
set(CTEST_CMAKE_GENERATOR Ninja)
set(CTEST_CONFIGURATION_TYPE Debug)
set(CTEST_BUILD_CONFIGURATION Debug)
set(CTEST_USE_LAUNCHERS 1)
set(CTEST_UPDATE_TYPE git)
set(CTEST_UPDATE_COMMAND git)
set(CTEST_UPDATE_VERSION_ONLY TRUE)
##set(CTEST_COVERAGE_COMMAND "gcov")
##find_program(CTEST_MEMORYCHECK_COMMAND NAMES valgrind)
ctest_empty_binary_directory(${CTEST_BINARY_DIRECTORY})
ctest_start("Continuous")
ctest_update()
ctest_configure(OPTIONS "-L;-DBUILD_SHARED_LIBS:BOOL=ON")
ctest_build()
ctest_test()
#ctest_coverage()
if (CTEST_MEMORYCHECK_COMMAND)
ctest_memcheck()
endif()
##ctest_submit()

720
database/Amm.dat
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File diff suppressed because it is too large Load Diff

9
database/CMakeLists.txt
View File

@ -1,14 +1,19 @@
set(phreeqc_DATABASE set(phreeqc_DATABASE
Amm.dat Amm.dat
core10.dat
ColdChem.dat ColdChem.dat
Concrete_PHR.dat
Concrete_PZ.dat
core10.dat
frezchem.dat frezchem.dat
iso.dat iso.dat
Kinec_v3.dat
Kinec.v2.dat
llnl.dat llnl.dat
minteq.dat minteq.dat
minteq.v4.dat minteq.v4.dat
phreeqc.dat phreeqc_rates.dat
PHREEQC_ThermoddemV1.10_15Dec2020.dat PHREEQC_ThermoddemV1.10_15Dec2020.dat
phreeqc.dat
pitzer.dat pitzer.dat
sit.dat sit.dat
Tipping_Hurley.dat Tipping_Hurley.dat

158
database/Concrete_PHR.dat Normal file
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@ -0,0 +1,158 @@
# Concrete minerals
# Read this file in your input file with
# INCLUDE$ c:\phreeqc\database\concrete_phr.dat
PRINT; -reset false
# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
# #
# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
# SURFACE_MASTER_SPECIES
# Sura Sura+
# SURFACE_SPECIES
# Sura+ = Sura+
# SOLUTION 1
# pH 7 charge
# REACTION 1
# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
# SAVE solution 2
# END
# RATES
# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
# 10 tot_ss = 2 * equi("AFmsura")
# 20 SAVE (m - tot_ss) * time
# -end
# USE solution 2
# EQUILIBRIUM_PHASES 2
# AFmsura 0 0
# KINETICS 2
# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
# SURFACE 2
# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
# END
PHASES
Portlandite # Reardon, 1990
Ca(OH)2 = Ca+2 + 2 OH-
-log_k -5.19; -Vm 33.1
Gibbsite
Al(OH)3 + OH- = Al(OH)4-
-log_k -1.123; -Vm 32.2
-analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065
# AFm with a single exchange site...
OH-AFm # Appelo, 2021
Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
-log_k -12.84; -Vm 185
OH-AFmsura
Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
-log_k -12.74; -Vm 185
Cl-AFm # Friedel's salt. Appelo, 2021
Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
-log_k -13.68; -Vm 136
Cl-AFmsura
Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
-log_k -13.59; -Vm 136
# AFm with a double exchange site...
SO4-AFm # Monosulfoaluminate. Appelo, 2021
Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
-log_k -29.15; -Vm 309
SO4-AFmsura
Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O
-log_k -28.88; -Vm 309
SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
-log_k -27.24; -Vm 340
SO4-OH-AFmsura
Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
-log_k -26.94; -Vm 340
CO3-AFm # Monocarboaluminate. Appelo, 2021
Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
-log_k -31.32; -Vm 261
CO3-AFmsura
Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O
-log_k -31.05; -Vm 261
CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
-log_k -29.06; -Vm 284
CO3-OH-AFmsura
Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
-log_k -28.84; -Vm 284
SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
-log_k -28.52; -Vm 290
SO4-Cl-AFmsura
Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
-log_k -28.41; -Vm 290
SO4-AFem # Lothenbach 2019
Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
-log_k -31.57; -Vm 321
CO3-AFem # Lothenbach 2019
Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
-log_k -34.59; -Vm 292
CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
-log_k -30.83; -Vm 273
Ettringite # Matschei, 2007, fig. 27
Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
-log_k -44.8; -Vm 707
-analyt 334.09 0 -26251 -117.57 # 5 - 75 C
CO3-ettringite # Matschei, 2007, tbl 13
Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
-log_k -46.50; -Vm 652
C2AH8 # Matschei, fig. 19
Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
-log_k -13.55; -Vm 184
-analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC
CAH10 # Matschei, fig. 19
CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
-log_k -7.60; -Vm 194
-delta_h 43.2 # 1 - 20 ºC
Hydrogarnet_Al # Matschei, 2007, Table 5
(CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
-log_k -20.84; -Vm 150
# -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC
# -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
Hydrogarnet_Fe # Lothenbach 2019
(CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH-
-log_k -26.3; -Vm 155
Hydrogarnet_Si # Matschei, 2007, Table 6
Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
-log_k -33.69; -Vm 143
-analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC
Jennite # CSH2.1. Lothenbach 2019
Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
-log_k -13.12; -Vm 78.4
Tobermorite-I # Lothenbach 2019
CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
-log_k -6.80; -Vm 70.4
Tobermorite-II # Lothenbach 2019
Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
-log_k -7.99; -Vm 58.7
PRINT; -reset true
# Refs
# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270.
# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410.

195
database/Concrete_PZ.dat Normal file
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@ -0,0 +1,195 @@
# Concrete minerals for use with
# DATABASE c:\phreeqc\database\pitzer.dat
# Read this file in your input file with
# INCLUDE$ c:\phreeqc\database\concrete_pz.dat
PRINT; -reset false
SOLUTION_MASTER_SPECIES
Al Al(OH)4- 0 Al 26.9815
H(0) H2 0 H
O(0) O2 0 O
SOLUTION_SPECIES
Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959
2 H2O = O2 + 4 H+ + 4 e-; log_k -86.08; delta_h 134.79 kcal; -dw 2.35e-9
2 H+ + 2 e- = H2; log_k -3.15; delta_h -1.759 kcal; -dw 5.13e-9
PITZER # Using data from Weskolowski, 1992, GCA
#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski.
-B0
Al(OH)4- K+ -0.0669 0 0 8.24e-3
Al(OH)4- Na+ -0.0289 0 0 1.18e-3
-B1
Al(OH)4- K+ 0.668 0 0 -1.93e-2
Al(OH)4- Na+ 0.461 0 0 -2.33e-3
-C0
Al(OH)4- K+ 0.0499 0 0 -3.63e-3
Al(OH)4- Na+ 0.0073 0 0 -1.56e-4
-THETA
Al(OH)4- Cl- -0.0233 0 0 -8.11e-4
Al(OH)4- OH- 0.0718 0 0 -7.29e-4
# Al(OH)4- SO4-2 -0.012
-PSI
Al(OH)4- Cl- K+ 0.0009 0 0 9.94e-4
Al(OH)4- Cl- Na+ 0.0048 0 0 1.32e-4
Al(OH)4- OH- Na+ -0.0048 0 0 1.00e-4
Al(OH)4- OH- K+ 0 0 0 0
Al(OH)4- K+ Na+ 0 0 0 0
END
# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
# #
# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
# SURFACE_MASTER_SPECIES
# Sura Sura+
# SURFACE_SPECIES
# Sura+ = Sura+
# SOLUTION 1
# pH 7 charge
# REACTION 1
# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
# SAVE solution 2
# END
# RATES
# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
# 10 tot_ss = 2 * equi("AFmsura")
# 20 SAVE (m - tot_ss) * time
# -end
# USE solution 2
# EQUILIBRIUM_PHASES 2
# AFmsura 0 0
# KINETICS 2
# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
# SURFACE 2
# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
# END
PHASES
O2(g)
O2 = O2; -log_k -2.8983
-analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
H2(g)
H2 = H2; -log_k -3.1050
-analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5
Portlandite # Reardon, 1990
Ca(OH)2 = Ca+2 + 2 OH-
-log_k -5.19; -Vm 33.1
Gibbsite
Al(OH)3 + OH- = Al(OH)4-
-log_k -1.123; -Vm 32.2
-analyt -7.234 1.068e-2 0 1.1829 # data from Wesolowski, 1992, GCA 56, 1065
# AFm with a single exchange site...
OH-AFm # Appelo, 2021
Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
-log_k -12.84; -Vm 185
OH-AFmsura
Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
-log_k -12.74; -Vm 185
Cl-AFm # Friedel's salt. Appelo, 2021
Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
-log_k -13.68; -Vm 136
Cl-AFmsura
Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
-log_k -13.59; -Vm 136
# AFm with a double exchange site...
SO4-AFm # Monosulfoaluminate. Appelo, 2021
Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
-log_k -29.15; -Vm 309
SO4-AFmsura
Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 SO4-2 + 4 OH- + 6 H2O
-log_k -28.88; -Vm 309
SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
-log_k -27.24; -Vm 340
SO4-OH-AFmsura
Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
-log_k -26.94; -Vm 340
CO3-AFm # Monocarboaluminate. Appelo, 2021
Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
-log_k -31.32; -Vm 261
CO3-AFmsura
Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95 CO3-2 + 4 OH- + 5 H2O
-log_k -31.05; -Vm 261
CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
-log_k -29.06; -Vm 284
CO3-OH-AFmsura
Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
-log_k -28.84; -Vm 284
SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
-log_k -28.52; -Vm 290
SO4-Cl-AFmsura
Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
-log_k -28.41; -Vm 290
# No Fe(OH)4- in Pitzer...
# SO4-AFem # Lothenbach 2019
# Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
# -log_k -31.57; -Vm 321
# CO3-AFem # Lothenbach 2019
# Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
# -log_k -34.59; -Vm 292
# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
# Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
# -log_k -30.83; -Vm 273
Ettringite # Matschei, 2007, fig. 27
Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
-log_k -44.8; -Vm 707
-analyt 334.09 0 -26251 -117.57 # 5 - 75 C
CO3-ettringite # Matschei, 2007, tbl 13
Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
-log_k -46.50; -Vm 652
C2AH8 # Matschei, fig. 19
Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
-log_k -13.55; -Vm 184
-analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC
CAH10 # Matschei, fig. 19
CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
-log_k -7.60; -Vm 194
-delta_h 43.2 # 1 - 20 ºC
Hydrogarnet_Al # Matschei, 2007, Table 5
(CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
-log_k -20.84; -Vm 150
# -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC
# -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
Hydrogarnet_Si # Matschei, 2007, Table 6
Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
-log_k -33.69; -Vm 143
-analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC
Jennite # CSH2.1. Lothenbach 2019
Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
-log_k -13.12; -Vm 78.4
Tobermorite-I # Lothenbach 2019
CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
-log_k -6.80; -Vm 70.4
Tobermorite-II # Lothenbach 2019
Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
-log_k -7.99; -Vm 58.7
PRINT; -reset true
# Refs
# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270
# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410.

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database/Makefile.am
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@ -9,12 +9,18 @@ dist_database_DATA=$(DATABASE)
DATABASE=\ DATABASE=\
Amm.dat\ Amm.dat\
ColdChem.dat\ ColdChem.dat\
Concrete_PHR.dat\
Concrete_PZ.dat\
core10.dat\ core10.dat\
frezchem.dat\ frezchem.dat\
iso.dat\ iso.dat\
Kinec_v3.dat\
Kinec.v2.dat\
llnl.dat\ llnl.dat\
minteq.dat\ minteq.dat\
minteq.v4.dat\ minteq.v4.dat\
phreeqc_rates.dat\
PHREEQC_ThermoddemV1.10_15Dec2020.dat\
phreeqc.dat\ phreeqc.dat\
pitzer.dat\ pitzer.dat\
sit.dat\ sit.dat\

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database/minimum.dat
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@ -1,40 +1,44 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\minimum.dat, 19/11/2023 20:31, 66 lines, 2360 bytes, md5=7edb88ba80cce39d28c29b0da2e5527d
# Created 17 May 2024 14:30:40
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minimum.dat"
SOLUTION_MASTER_SPECIES SOLUTION_MASTER_SPECIES
H H+ -1.0 H 1.008 H H+ -1 H 1.008
H(0) H2 0 H H(0) H2 0 H
H(1) H+ -1.0 0 1 H(1) H+ -1 0 1
E e- 0 0.0 0 E e- 1 0 0
O H2O 0 O 16.0 O H2O 0 O 16
O(0) O2 0 O O(0) O2 0 O
O(-2) H2O 0 0 O(-2) H2O 0 0
C CO3-2 2.0 HCO3 12.0111 60 12 C CO3-2 2 HCO3 12.0111
Ca Ca+2 0 40.08 40.08 Ca Ca+2 0 40.08 40.08
Al Al+3 0 27 27 Al Al+3 0 27 27
Si H4SiO4 0 SiO2 28.0843 Si H4SiO4 0 SiO2 28.0843
SOLUTION_SPECIES SOLUTION_SPECIES
H+ = H+ H+ = H+
-gamma 9.0 0 -gamma 9 0
-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3. -dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 3
# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc # Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
e- = e- e- = e-
H2O = H2O H2O = H2O
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Ca+2 = Ca+2 Ca+2 = Ca+2
-gamma 5.0 0.1650 -gamma 5 0.165
-dw 0.793e-9 97 3.4 24.6 -dw 0.793e-9 97 3.4 24.6
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
Al+3 = Al+3 Al+3 = Al+3
-gamma 9.0 0 -gamma 9 0
-dw 0.559e-9 -dw 0.559e-9
-Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353
H4SiO4 = H4SiO4 H4SiO4 = H4SiO4
-dw 1.10e-9 -dw 1.1e-9
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1
H2O = OH- + H+ H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0 -gamma 3.5 0
-dw 5.27e-9 548 0.52 1e-10 -dw 5.27e-9 548 0.52 1e-10
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
2 H2O = O2 + 4 H+ + 4 e- 2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08 -log_k -86.08
-delta_h 134.79 kcal -delta_h 134.79 kcal
@ -61,6 +65,6 @@ CO3-2 + 2 H+ = CO2 + H2O
-delta_h -5.738 kcal -delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171 -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
-gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431
END END

178
database/minteq.dat
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@ -1,28 +1,32 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.dat, 15/03/2024 15:27, 5650 lines, 159592 bytes, md5=4c6f21f3073c15690f089901794039db
# Created 17 May 2024 14:30:40
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minteq.dat"
# $Id: minteq.dat 11091 2016-04-21 15:20:05Z dlpark $ # $Id: minteq.dat 11091 2016-04-21 15:20:05Z dlpark $
SOLUTION_MASTER_SPECIES SOLUTION_MASTER_SPECIES
####################################################### #######################################################
# essential definitions # essential definitions
####################################################### #######################################################
Alkalinity CO3-2 2.0 61.0173 61.0173 Alkalinity CO3-2 2 61.0173 61.0173
E e- 0 0 0 E e- 1 0 0
H H+ -1. 1.008 1.008 H H+ -1 1.008 1.008
H(0) H2 0.0 1.008 H(0) H2 0 1.008
H(1) H+ -1. 1.008 H(1) H+ -1 1.008
O H2O 0 16.00 16.00 O H2O 0 16 16
O(-2) H2O 0 16.00 16.00 O(-2) H2O 0 16 16
O(0) O2 0 16.00 16.00 O(0) O2 0 16 16
####################################################### #######################################################
Ag Ag+ 0 107.868 107.868 Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815 Al Al+3 0 26.9815 26.9815
As H3AsO4 -1.0 74.9216 74.9216 As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0.0 74.9216 As(+3) H3AsO3 0 74.9216
As(+5) H3AsO4 -1.0 74.9216 As(+5) H3AsO4 -1 74.9216
B H3BO3 0.0 10.81 10.81 B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34 Ba Ba+2 0 137.34 137.34
Be Be+2 0 9.0122 9.0122 Be Be+2 0 9.0122 9.0122
Br Br- 0 79.904 79.904 Br Br- 0 79.904 79.904
C CO3-2 2.0 61.0173 12.0111 C CO3-2 2 61.0173 12.0111
C(+4) CO3-2 2.0 61.0173 C(+4) CO3-2 2 61.0173
#C(-4) CH4 0.0 16.042 #C(-4) CH4 0.0 16.042
Cyanide Cyanide- 0 26.018 26.018 Cyanide Cyanide- 0 26.018 26.018
Cyanate Cyanate- 0 42.017 42.017 Cyanate Cyanate- 0 42.017 42.017
@ -39,9 +43,9 @@ Cu Cu+2 0 63.546 63.546
Cu(1) Cu+ 0 63.546 Cu(1) Cu+ 0 63.546
Cu(2) Cu+2 0 63.546 Cu(2) Cu+2 0 63.546
F F- 0 18.9984 18.9984 F F- 0 18.9984 18.9984
Fe Fe+3 0.0 55.847 55.847 Fe Fe+3 0 55.847 55.847
Fe(+2) Fe+2 0.0 55.847 Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2.0 55.847 Fe(+3) Fe+3 -2 55.847
Hg Hg(OH)2 0 200.59 200.59 Hg Hg(OH)2 0 200.59 200.59
Hg(2) Hg(OH)2 0 200.59 Hg(2) Hg(OH)2 0 200.59
Hg(1) Hg2+2 0 200.59 Hg(1) Hg2+2 0 200.59
@ -50,46 +54,46 @@ I I- 0 126.904 126.904
K K+ 0 39.102 39.102 K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939 Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312 Mg Mg+2 0 24.312 24.312
Mn Mn+3 0.0 54.938 54.938 Mn Mn+3 0 54.938 54.938
Mn(2) Mn+2 0.0 54.938 Mn(2) Mn+2 0 54.938
Mn(3) Mn+3 0.0 54.938 Mn(3) Mn+3 0 54.938
Mn(6) MnO4-2 0.0 54.938 Mn(6) MnO4-2 0 54.938
Mn(7) MnO4- 0.0 54.938 Mn(7) MnO4- 0 54.938
N NO3- 0.0 14.0067 14.0067 N NO3- 0 14.0067 14.0067
N(-3) NH4+ 0.0 14.0067 N(-3) NH4+ 0 14.0067
#N(0) N2 0.0 14.0067 #N(0) N2 0.0 14.0067
N(+3) NO2- 0.0 14.0067 N(+3) NO2- 0 14.0067
N(+5) NO3- 0.0 14.0067 N(+5) NO3- 0 14.0067
Na Na+ 0 22.9898 22.9898 Na Na+ 0 22.9898 22.9898
Ni Ni+2 0 58.71 58.71 Ni Ni+2 0 58.71 58.71
P PO4-3 2.0 30.9738 30.9738 P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19 Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.4699 85.4699 Rb Rb+ 0 85.4699 85.4699
S SO4-2 0.0 96.0616 32.064 S SO4-2 0 96.0616 32.064
S(-2) HS- 1.0 32.064 S(-2) HS- 1 32.064
S(6) SO4-2 0.0 96.0616 S(6) SO4-2 0 96.0616
Sb Sb(OH)6- 0. Sb 121.75 Sb Sb(OH)6- 0 Sb 121.75
Sb(3) Sb(OH)3 0. Sb Sb(3) Sb(OH)3 0 Sb
Sb(5) Sb(OH)6- 0 Sb Sb(5) Sb(OH)6- 0 Sb
Se SeO4-2 0.0 78.96 78.96 Se SeO4-2 0 78.96 78.96
Se(-2) HSe- 0.0 78.96 Se(-2) HSe- 0 78.96
Se(4) SeO3-2 0.0 78.96 Se(4) SeO3-2 0 78.96
Se(6) SeO4-2 0.0 78.96 Se(6) SeO4-2 0 78.96
Si H4SiO4 0 96.1155 28.0843 Si H4SiO4 0 96.1155 28.0843
Sr Sr+2 0 87.62 87.62 Sr Sr+2 0 87.62 87.62
Tl Tl(OH)3 0 204.37 204.37 Tl Tl(OH)3 0 204.37 204.37
Tl(1) Tl+ 0 204.37 Tl(1) Tl+ 0 204.37
Tl(3) Tl(OH)3 0 204.37 Tl(3) Tl(OH)3 0 204.37
U UO2+2 0.0 238.0290 238.0290 U UO2+2 0 238.029 238.029
U(3) U+3 0.0 238.0290 U(3) U+3 0 238.029
U(4) U+4 0.0 238.0290 U(4) U+4 0 238.029
U(5) UO2+ 0.0 238.0290 U(5) UO2+ 0 238.029
U(6) UO2+2 0.0 238.0290 U(6) UO2+2 0 238.029
V VO2+ -2.0 50.94 50.94 V VO2+ -2 50.94 50.94
V(2) V+2 0 50.94 V(2) V+2 0 50.94
V(3) V+3 -3.0 50.94 V(3) V+3 -3 50.94
V(4) VO+2 0 50.94 V(4) VO+2 0 50.94
V(5) VO2+ -2.0 50.94 V(5) VO2+ -2 50.94
Zn Zn+2 0 65.37 65.37 Zn Zn+2 0 65.37 65.37
Benzoate Benzoate- 0 121.12 121.12 Benzoate Benzoate- 0 121.12 121.12
Para_acetate Para_acetate- 1 134.14 134.14 Para_acetate Para_acetate- 1 134.14 134.14
@ -132,7 +136,7 @@ e- = e-
H+ = H+ H+ = H+
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 9.0 0.0 -gamma 9 0
H2O = H2O H2O = H2O
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
@ -145,7 +149,7 @@ H2O = H2O
CO3-2 = CO3-2 CO3-2 = CO3-2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 5.4 0.0 -gamma 5.4 0
####################################################### #######################################################
Ag+ = Ag+ Ag+ = Ag+
log_k 0 log_k 0
@ -153,7 +157,7 @@ Ag+ = Ag+
Al+3 = Al+3 Al+3 = Al+3
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 9.0 0.0 -gamma 9 0
H3AsO4 = H3AsO4 H3AsO4 = H3AsO4
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
@ -166,14 +170,14 @@ H3BO3 = H3BO3
Ba+2 = Ba+2 Ba+2 = Ba+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 5.0 0.0 -gamma 5 0
Be+2 = Be+2 Be+2 = Be+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
Br- = Br- Br- = Br-
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 4.0 0.0 -gamma 4 0
Cyanide- = Cyanide- Cyanide- = Cyanide-
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
@ -183,18 +187,18 @@ Cyanate- = Cyanate-
Ca+2 = Ca+2 Ca+2 = Ca+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 6.0 .165 -gamma 6 .165
Cd+2 = Cd+2 Cd+2 = Cd+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
Cl- = Cl- Cl- = Cl-
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 3.0 .015 -gamma 3 .015
CrO4-2 = CrO4-2 CrO4-2 = CrO4-2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 4.0 0.0 -gamma 4 0
Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O
log_k 2.947 log_k 2.947
delta_h 6.36 kcal delta_h 6.36 kcal
@ -204,30 +208,30 @@ CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O
Cu+2 = Cu+2 Cu+2 = Cu+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 2.5 0.0 -gamma 2.5 0
Cu+2 + e- = Cu+ Cu+2 + e- = Cu+
log_k 2.72 log_k 2.72
delta_h 1.65 kcal delta_h 1.65 kcal
-gamma 2.5 0.0 -gamma 2.5 0
F- = F- F- = F-
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 3.5 0.0 -gamma 3.5 0
Fe+3 = Fe+3 Fe+3 = Fe+3
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 9.0 0.0 -gamma 9 0
Fe+3 + e- = Fe+2 Fe+3 + e- = Fe+2
log_k 13.032 log_k 13.032
delta_h -10 kcal delta_h -10 kcal
-gamma 6.0 0.0 -gamma 6 0
Hg(OH)2 = Hg(OH)2 Hg(OH)2 = Hg(OH)2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O 2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O
log_k 42.987 log_k 42.987
delta_h -63.59 kcal delta_h -63.59 kcal
-gamma 4.0 0.0 -gamma 4 0
0.5 Hg2+2 + e- = Hg 0.5 Hg2+2 + e- = Hg
log_k 6.9316 log_k 6.9316
delta_h -16.605 kcal delta_h -16.605 kcal
@ -237,53 +241,53 @@ I- = I-
K+ = K+ K+ = K+
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 3.0 .015 -gamma 3 .015
Li+ = Li+ Li+ = Li+
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 6.0 0.0 -gamma 6 0
Mg+2 = Mg+2 Mg+2 = Mg+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 6.5 .20 -gamma 6.5 .2
Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
log_k -127.824 log_k -127.824
delta_h 176.62 kcal delta_h 176.62 kcal
-gamma 3.0 0 -gamma 3 0
Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e-
log_k -118.44 log_k -118.44
delta_h 150.02 kcal delta_h 150.02 kcal
-gamma 5.0 0 -gamma 5 0
Mn+3 = Mn+3 Mn+3 = Mn+3
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 9.0 0.0 -gamma 9 0
Mn+3 + e- = Mn+2 Mn+3 + e- = Mn+2
log_k 25.507 log_k 25.507
delta_h 25.76 kcal delta_h 25.76 kcal
-gamma 6.0 0.0 -gamma 6 0
NO3- = NO3- NO3- = NO3-
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 3.0 0.0 -gamma 3 0
NO3- + 2 H+ + 2 e- = NO2- + H2O NO3- + 2 H+ + 2 e- = NO2- + H2O
log_k 28.57 log_k 28.57
delta_h -43.76 kcal delta_h -43.76 kcal
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
log_k 119.077 log_k 119.077
delta_h -187.055 kcal delta_h -187.055 kcal
-gamma 2.5 0.0 -gamma 2.5 0
Na+ = Na+ Na+ = Na+
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 4.0 .075 -gamma 4 .075
Ni+2 = Ni+2 Ni+2 = Ni+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
PO4-3 = PO4-3 PO4-3 = PO4-3
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 5.0 0.0 -gamma 5 0
Pb+2 = Pb+2 Pb+2 = Pb+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
@ -293,11 +297,11 @@ Rb+ = Rb+
SO4-2 = SO4-2 SO4-2 = SO4-2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 4.0 -.04 -gamma 4 -.04
SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O
log_k 33.66 log_k 33.66
delta_h -60.14 kcal delta_h -60.14 kcal
-gamma 3.5 0.0 -gamma 3.5 0
Sb(OH)6- = Sb(OH)6- Sb(OH)6- = Sb(OH)6-
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
@ -307,7 +311,7 @@ Sb(OH)6- + 2e- + 3H+ = Sb(OH)3 + 3H2O
SeO4-2 = SeO4-2 SeO4-2 = SeO4-2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 4.0 0.0 -gamma 4 0
HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O
log_k 35.38 log_k 35.38
delta_h -78.17 kcal delta_h -78.17 kcal
@ -320,7 +324,7 @@ H4SiO4 = H4SiO4
Sr+2 = Sr+2 Sr+2 = Sr+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 5.0 0.0 -gamma 5 0
Tl(OH)3 = Tl(OH)3 Tl(OH)3 = Tl(OH)3
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
@ -354,7 +358,7 @@ VO2+ + 3e- + 4H+ = V+2 + 2H2O
Zn+2 = Zn+2 Zn+2 = Zn+2
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
-gamma 6.0 0.0 -gamma 6 0
Benzoate- = Benzoate- Benzoate- = Benzoate-
log_k 0 log_k 0
delta_h 0 kcal delta_h 0 kcal
@ -541,7 +545,7 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
Ca+2 + CO3-2 = CaCO3 Ca+2 + CO3-2 = CaCO3
log_k 3.15 log_k 3.15
delta_h 4.03 kcal delta_h 4.03 kcal
-analytical -27.393 0.05617 4114.0 -analytical -27.393 0.05617 4114
Ca+2 + SO4-2 = CaSO4 Ca+2 + SO4-2 = CaSO4
log_k 2.309 log_k 2.309
delta_h 1.47 kcal delta_h 1.47 kcal
@ -582,7 +586,7 @@ K+ + SO4-2 = KSO4-
log_k 0.85 log_k 0.85
delta_h 2.25 kcal delta_h 2.25 kcal
-gamma 5.4 0 -gamma 5.4 0
-analytical 3.106 0.00 -673.6 -analytical 3.106 0 -673.6
K+ + PO4-3 + H+ = KHPO4- K+ + PO4-3 + H+ = KHPO4-
log_k 12.64 log_k 12.64
-gamma 5.4 0 -gamma 5.4 0
@ -839,7 +843,7 @@ Cu+2 + 4H2O = Cu(OH)4-2 + 4H+
2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+
log_k -10.359 log_k -10.359
delta_h 17.539 kcal delta_h 17.539 kcal
-analytical 2.497 0.0 -3833.0 -analytical 2.497 0 -3833
Cu+2 + SO4-2 = CuSO4 Cu+2 + SO4-2 = CuSO4
log_k 2.31 log_k 2.31
delta_h 1.22 kcal delta_h 1.22 kcal
@ -1291,7 +1295,7 @@ PO4-3 + 3H+ = H3PO4
HS- + H+ = H2S HS- + H+ = H2S
log_k 6.994 log_k 6.994
delta_h -5.3 kcal delta_h -5.3 kcal
-analytical -11.17 0.02386 3279.0 -analytical -11.17 0.02386 3279
HS- = S-2 + H+ HS- = S-2 + H+
log_k -12.918 log_k -12.918
delta_h 12.1 kcal delta_h 12.1 kcal
@ -1366,7 +1370,7 @@ UO2+2 + H2O = UO2OH+ + H+
UO2+2 + CO3-2 = UO2CO3 UO2+2 + CO3-2 = UO2CO3
log_k 10.071 log_k 10.071
delta_h 0.84 kcal delta_h 0.84 kcal
-analytical -9.56 0.03434 2809.0 -analytical -9.56 0.03434 2809
UO2+2 + 2 CO3-2 = UO2(CO3)2-2 UO2+2 + 2 CO3-2 = UO2(CO3)2-2
log_k 17.008 log_k 17.008
delta_h 3.48 kcal delta_h 3.48 kcal
@ -2909,7 +2913,7 @@ Ni+2 + 4Four_methylpyridine = NiFour_methylpyridine4+2
log_k 4.7 log_k 4.7
delta_h 0 kcal delta_h 0 kcal
-gamma 0 0.04 -gamma 0 0.04
Ni+2 + Diethylamine = NiDiethylamine1+2 Ni+2 + Diethylamine = NiDiethylamine+2
log_k 2.78 log_k 2.78
delta_h 0 kcal delta_h 0 kcal
Ni+2 + 2 Diethylamine = NiDiethylamine2+2 Ni+2 + 2 Diethylamine = NiDiethylamine2+2
@ -3074,7 +3078,7 @@ Zn+2 + 3Npropylamine = ZnNpropylamine3+2
Zn+2 + 4 Npropylamine = ZnNpropylamine4+2 Zn+2 + 4 Npropylamine = ZnNpropylamine4+2
log_k 9.49 log_k 9.49
delta_h 0 kcal delta_h 0 kcal
Zn+2 + Isopropylamine = ZnIsopropylamine1+2 Zn+2 + Isopropylamine = ZnIsopropylamine+2
log_k 2.37 log_k 2.37
delta_h 0 kcal delta_h 0 kcal
Zn+2 + 2 Isopropylamine = ZnIsopropylamine2+2 Zn+2 + 2 Isopropylamine = ZnIsopropylamine2+2
@ -3457,7 +3461,7 @@ Rutherfordine
UO2CO3 = UO2+2 + CO3-2 UO2CO3 = UO2+2 + CO3-2
log_k -14.439 log_k -14.439
delta_h -1.44 kcal delta_h -1.44 kcal
-analytical 4.54 -0.03318 -2716.0 -analytical 4.54 -0.03318 -2716
(UO2)3(PO4)2 (UO2)3(PO4)2
(UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3 (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3
log_k -49.037 log_k -49.037
@ -3557,7 +3561,7 @@ Aragonite
# Minteq a_e has more constants than phreeqc, can not use # Minteq a_e has more constants than phreeqc, can not use
# -analytical_expression 10.21 -0.0217 0.0 0.0 5.170E-005 # -analytical_expression 10.21 -0.0217 0.0 0.0 5.170E-005
# This a_e is from wateq4f # This a_e is from wateq4f
-analytical -171.9773 -0.077993 2903.293 71.595 0.0 -analytical -171.9773 -0.077993 2903.293 71.595 0
Artinite Artinite
MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O
log_k 9.6 log_k 9.6
@ -3582,7 +3586,7 @@ Calcite
CaCO3 = Ca+2 + CO3-2 CaCO3 = Ca+2 + CO3-2
log_k -8.475 log_k -8.475
delta_h -2.585 kcal delta_h -2.585 kcal
-analytical_expression 13.543 -0.0401 -3000.0 -analytical_expression 13.543 -0.0401 -3000
Celestite Celestite
SrSO4 = Sr+2 + SO4-2 SrSO4 = Sr+2 + SO4-2
log_k -6.465 log_k -6.465
@ -3659,7 +3663,7 @@ Fluorite
# Minteq a_e has more constants than phreeqc, can not use # Minteq a_e has more constants than phreeqc, can not use
# -analytical_expression -109.25 -0.0024 3120.98 37.624 4.900E-007 2088.47 298.4 # -analytical_expression -109.25 -0.0024 3120.98 37.624 4.900E-007 2088.47 298.4
# This a_e is from wateq4f # This a_e is from wateq4f
-analytical 66.348 0.0 -4298.2 -25.271 0.0 -analytical 66.348 0 -4298.2 -25.271 0
Forsterite Forsterite
Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4
@ -5559,9 +5563,9 @@ SURFACE_MASTER_SPECIES
Hfo_w Hfo_wOH Hfo_w Hfo_wOH
SURFACE_SPECIES SURFACE_SPECIES
Hfo_wOH = Hfo_wOH Hfo_wOH = Hfo_wOH
log_k 0.0 log_k 0
Hfo_sOH = Hfo_sOH Hfo_sOH = Hfo_sOH
log_k 0.0 log_k 0
Hfo_wOH = Hfo_wO- + H+ Hfo_wOH = Hfo_wO- + H+
log_k -8.93 log_k -8.93
Hfo_wOH + H+ = Hfo_wOH2+ Hfo_wOH + H+ = Hfo_wOH2+

262
database/minteq.v4.dat
View File

@ -1,127 +1,131 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\minteq.v4.dat, 15/03/2024 15:27, 13208 lines, 399299 bytes, md5=fa307060a8f8affd6f41cb15d2225ff6
# Created 17 May 2024 14:30:41
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "minteq.v4.dat"
# $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $ # $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $
SOLUTION_MASTER_SPECIES SOLUTION_MASTER_SPECIES
Alkalinity CO3-2 2.0 HCO3 61.0173 Alkalinity CO3-2 2 HCO3 61.0173
E e- 0 0 0 E e- 1 0 0
O H2O 0 O 16.00 O H2O 0 O 16
O(-2) H2O 0 O O(-2) H2O 0 O
O(0) O2 0 O O(0) O2 0 O
Ag Ag+ 0.0 Ag 107.868 Ag Ag+ 0 Ag 107.868
Al Al+3 0.0 Al 26.9815 Al Al+3 0 Al 26.9815
As H3AsO4 -1.0 As 74.9216 As H3AsO4 -1 As 74.9216
As(3) H3AsO3 0.0 As As(3) H3AsO3 0 As
As(5) H3AsO4 -1.0 As As(5) H3AsO4 -1 As
B H3BO3 0.0 B 10.81 B H3BO3 0 B 10.81
Ba Ba+2 0.0 Ba 137.33 Ba Ba+2 0 Ba 137.33
Be Be+2 0.0 Be 9.0122 Be Be+2 0 Be 9.0122
Br Br- 0.0 Br 79.904 Br Br- 0 Br 79.904
C CO3-2 2.0 CO3 12.0111 C CO3-2 2 CO3 12.0111
C(4) CO3-2 2.0 CO3 12.0111 C(4) CO3-2 2 CO3 12.0111
Cyanide Cyanide- 1.0 Cyanide 26.0177 Cyanide Cyanide- 1 Cyanide 26.0177
Dom_a Dom_a 0.0 C 12.0111 Dom_a Dom_a 0 C 12.0111
Dom_b Dom_b 0.0 C 12.0111 Dom_b Dom_b 0 C 12.0111
Dom_c Dom_c 0.0 C 12.0111 Dom_c Dom_c 0 C 12.0111
Ca Ca+2 0.0 Ca 40.078 Ca Ca+2 0 Ca 40.078
Cd Cd+2 0.0 Cd 112.41 Cd Cd+2 0 Cd 112.41
Cl Cl- 0.0 Cl 35.453 Cl Cl- 0 Cl 35.453
Co Co+3 -1.0 Co 58.9332 Co Co+3 -1 Co 58.9332
Co(2) Co+2 0.0 Co Co(2) Co+2 0 Co
Co(3) Co+3 -1.0 Co Co(3) Co+3 -1 Co
Cr CrO4-2 1.0 Cr 51.996 Cr CrO4-2 1 Cr 51.996
Cr(2) Cr+2 0.0 Cr Cr(2) Cr+2 0 Cr
Cr(3) Cr(OH)2+ 0.0 Cr Cr(3) Cr(OH)2+ 0 Cr
Cr(6) CrO4-2 1.0 Cr Cr(6) CrO4-2 1 Cr
Cu Cu+2 0.0 Cu 63.546 Cu Cu+2 0 Cu 63.546
Cu(1) Cu+ 0.0 Cu Cu(1) Cu+ 0 Cu
Cu(2) Cu+2 0.0 Cu Cu(2) Cu+2 0 Cu
F F- 0.0 F 18.9984 F F- 0 F 18.9984
Fe Fe+3 -2.0 Fe 55.847 Fe Fe+3 -2 Fe 55.847
Fe(2) Fe+2 0.0 Fe Fe(2) Fe+2 0 Fe
Fe(3) Fe+3 -2.0 Fe Fe(3) Fe+3 -2 Fe
H H+ -1.0 H 1.0079 H H+ -1 H 1.0079
H(0) H2 0 H H(0) H2 0 H
H(1) H+ -1.0 H H(1) H+ -1 H
Hg Hg(OH)2 0.0 Hg 200.59 Hg Hg(OH)2 0 Hg 200.59
Hg(0) Hg 0.0 Hg Hg(0) Hg 0 Hg
Hg(1) Hg2+2 0.0 Hg Hg(1) Hg2+2 0 Hg
Hg(2) Hg(OH)2 0.0 Hg Hg(2) Hg(OH)2 0 Hg
I I- 0.0 I 126.904 I I- 0 I 126.904
K K+ 0.0 K 39.0983 K K+ 0 K 39.0983
Li Li+ 0.0 Li 6.941 Li Li+ 0 Li 6.941
Mg Mg+2 0.0 Mg 24.305 Mg Mg+2 0 Mg 24.305
Mn Mn+3 0.0 Mn 54.938 Mn Mn+3 0 Mn 54.938
Mn(2) Mn+2 0.0 Mn Mn(2) Mn+2 0 Mn
Mn(3) Mn+3 0.0 Mn Mn(3) Mn+3 0 Mn
Mn(6) MnO4-2 0.0 Mn Mn(6) MnO4-2 0 Mn
Mn(7) MnO4- 0.0 Mn Mn(7) MnO4- 0 Mn
Mo MoO4-2 0.0 Mo 95.94 Mo MoO4-2 0 Mo 95.94
N NO3- 0.0 N 14.0067 N NO3- 0 N 14.0067
N(-3) NH4+ 0.0 N N(-3) NH4+ 0 N
N(3) NO2- 0.0 N N(3) NO2- 0 N
N(5) NO3- 0.0 N N(5) NO3- 0 N
Na Na+ 0.0 Na 22.9898 Na Na+ 0 Na 22.9898
Ni Ni+2 0.0 Ni 58.69 Ni Ni+2 0 Ni 58.69
P PO4-3 2.0 P 30.9738 P PO4-3 2 P 30.9738
Pb Pb+2 0.0 Pb 207.2 Pb Pb+2 0 Pb 207.2
S SO4-2 0.0 SO4 32.066 S SO4-2 0 SO4 32.066
S(-2) HS- 1.0 S S(-2) HS- 1 S
#S(0) S 0.0 S #S(0) S 0.0 S
S(6) SO4-2 0.0 SO4 S(6) SO4-2 0 SO4
Sb Sb(OH)6- 0.0 Sb 121.75 Sb Sb(OH)6- 0 Sb 121.75
Sb(3) Sb(OH)3 0.0 Sb Sb(3) Sb(OH)3 0 Sb
Sb(5) Sb(OH)6- 0.0 Sb Sb(5) Sb(OH)6- 0 Sb
Se SeO4-2 0.0 Se 78.96 Se SeO4-2 0 Se 78.96
Se(-2) HSe- 0.0 Se Se(-2) HSe- 0 Se
Se(4) HSeO3- 0.0 Se Se(4) HSeO3- 0 Se
Se(6) SeO4-2 0.0 Se Se(6) SeO4-2 0 Se
Si H4SiO4 0.0 SiO2 28.0843 Si H4SiO4 0 SiO2 28.0843
Sn Sn(OH)6-2 0.0 Sn 118.71 Sn Sn(OH)6-2 0 Sn 118.71
Sn(2) Sn(OH)2 0.0 Sn Sn(2) Sn(OH)2 0 Sn
Sn(4) Sn(OH)6-2 0.0 Sn Sn(4) Sn(OH)6-2 0 Sn
Sr Sr+2 0.0 Sr 87.62 Sr Sr+2 0 Sr 87.62
Tl Tl(OH)3 0.0 Tl 204.383 Tl Tl(OH)3 0 Tl 204.383
Tl(1) Tl+ 0.0 Tl Tl(1) Tl+ 0 Tl
Tl(3) Tl(OH)3 0.0 Tl Tl(3) Tl(OH)3 0 Tl
U UO2+2 0.0 U 238.029 U UO2+2 0 U 238.029
U(3) U+3 0.0 U U(3) U+3 0 U
U(4) U+4 -4.0 U U(4) U+4 -4 U
U(5) UO2+ 0.0 U U(5) UO2+ 0 U
U(6) UO2+2 0.0 U U(6) UO2+2 0 U
V VO2+ -2.0 V 50.94 V VO2+ -2 V 50.94
V(2) V+2 0.0 V V(2) V+2 0 V
V(3) V+3 -3.0 V V(3) V+3 -3 V
V(4) VO+2 0.0 V V(4) VO+2 0 V
V(5) VO2+ -2.0 V V(5) VO2+ -2 V
Zn Zn+2 0.0 Zn 65.39 Zn Zn+2 0 Zn 65.39
Benzoate Benzoate- 0.0 121.116 121.116 Benzoate Benzoate- 0 121.116 121.116
Phenylacetate Phenylacetate- 0.0 135.142 135.142 Phenylacetate Phenylacetate- 0 135.142 135.142
Isophthalate Isophthalate-2 0.0 164.117 164.117 Isophthalate Isophthalate-2 0 164.117 164.117
Diethylamine Diethylamine 1.0 73.138 73.138 Diethylamine Diethylamine 1 73.138 73.138
Butylamine Butylamine 1.0 73.138 73.138 Butylamine Butylamine 1 73.138 73.138
Methylamine Methylamine 1.0 31.057 31.057 Methylamine Methylamine 1 31.057 31.057
Dimethylamine Dimethylamine 1.0 45.084 45.084 Dimethylamine Dimethylamine 1 45.084 45.084
Hexylamine Hexylamine 1.0 101.192 101.192 Hexylamine Hexylamine 1 101.192 101.192
Ethylenediamine Ethylenediamine 2.0 60.099 60.099 Ethylenediamine Ethylenediamine 2 60.099 60.099
Propylamine Propylamine 1.0 59.111 59.111 Propylamine Propylamine 1 59.111 59.111
Isopropylamine Isopropylamine 1.0 59.111 59.111 Isopropylamine Isopropylamine 1 59.111 59.111
Trimethylamine Trimethylamine 1.0 59.111 59.111 Trimethylamine Trimethylamine 1 59.111 59.111
Citrate Citrate-3 2.0 189.102 189.102 Citrate Citrate-3 2 189.102 189.102
Nta Nta-3 1.0 188.117 188.117 Nta Nta-3 1 188.117 188.117
Edta Edta-4 2.0 288.214 288.214 Edta Edta-4 2 288.214 288.214
Propionate Propionate- 1.0 73.072 73.072 Propionate Propionate- 1 73.072 73.072
Butyrate Butyrate- 1.0 87.098 87.098 Butyrate Butyrate- 1 87.098 87.098
Isobutyrate Isobutyrate- 1.0 87.098 87.098 Isobutyrate Isobutyrate- 1 87.098 87.098
Two_picoline Two_picoline 1.0 93.128 93.128 Two_picoline Two_picoline 1 93.128 93.128
Three_picoline Three_picoline 1.0 93.128 93.128 Three_picoline Three_picoline 1 93.128 93.128
Four_picoline Four_picoline 1.0 93.128 93.128 Four_picoline Four_picoline 1 93.128 93.128
Formate Formate- 0.0 45.018 45.018 Formate Formate- 0 45.018 45.018
Isovalerate Isovalerate- 1.0 101.125 101.125 Isovalerate Isovalerate- 1 101.125 101.125
Valerate Valerate- 1.0 101.125 101.125 Valerate Valerate- 1 101.125 101.125
Acetate Acetate- 1.0 59.045 59.045 Acetate Acetate- 1 59.045 59.045
Tartarate Tartarate-2 0.0 148.072 148.072 Tartarate Tartarate-2 0 148.072 148.072
Glycine Glycine- 1.0 74.059 74.059 Glycine Glycine- 1 74.059 74.059
Salicylate Salicylate-2 1.0 136.107 136.107 Salicylate Salicylate-2 1 136.107 136.107
Glutamate Glutamate-2 1.0 145.115 145.115 Glutamate Glutamate-2 1 145.115 145.115
Phthalate Phthalate-2 1.0 164.117 164.117 Phthalate Phthalate-2 1 164.117 164.117
SOLUTION_SPECIES SOLUTION_SPECIES
e- = e- e- = e-
log_k 0 log_k 0
@ -447,21 +451,21 @@ CrO4-2 + 6H+ + 3e- = Cr(OH)2+ + 2H2O
2 H2O = O2 + 4 H+ + 4 e- 2 H2O = O2 + 4 H+ + 4 e-
# Adjusted for equation to aqueous species # Adjusted for equation to aqueous species
log_k -85.9951 log_k -85.9951
-analytic 38.0229 7.99407E-03 -2.7655e+004 -1.4506e+001 199838.45 -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45
2 H+ + 2 e- = H2 2 H+ + 2 e- = H2
log_k -3.15 log_k -3.15
delta_h -1.759 kcal delta_h -1.759 kcal
NO3- + 2 H+ + 2 e- = NO2- + H2O NO3- + 2 H+ + 2 e- = NO2- + H2O
log_k 28.570 log_k 28.57
delta_h -43.760 kcal delta_h -43.76 kcal
-gamma 3.0000 0.0000 -gamma 3 0
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
log_k 119.077 log_k 119.077
delta_h -187.055 kcal delta_h -187.055 kcal
-gamma 2.5000 0.0000 -gamma 2.5 0
Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e-
log_k -127.794 log_k -127.794
@ -11367,7 +11371,7 @@ CdCl2
log_k -0.6588 log_k -0.6588
delta_h -18.58 kJ delta_h -18.58 kJ
CdCl2:1H2O CdCl2:1H2O
CdCl2:1H2O = Cd+2 + 2Cl- + H2O CdCl2:H2O = Cd+2 + 2 Cl- + H2O
log_k -1.6932 log_k -1.6932
delta_h -7.47 kJ delta_h -7.47 kJ
CdCl2:2.5H2O CdCl2:2.5H2O
@ -11615,7 +11619,7 @@ Smithsonite
log_k -10 log_k -10
delta_h -15.84 kJ delta_h -15.84 kJ
ZnCO3:1H2O ZnCO3:1H2O
ZnCO3:1H2O = Zn+2 + CO3-2 + H2O ZnCO3:H2O = Zn+2 + CO3-2 + H2O
log_k -10.26 log_k -10.26
delta_h -0 kJ delta_h -0 kJ
Otavite Otavite
@ -11823,7 +11827,7 @@ Zincosite
log_k 3.9297 log_k 3.9297
delta_h -82.586 kJ delta_h -82.586 kJ
ZnSO4:1H2O ZnSO4:1H2O
ZnSO4:1H2O = Zn+2 + SO4-2 + H2O ZnSO4:H2O = Zn+2 + SO4-2 + H2O
log_k -0.638 log_k -0.638
delta_h -44.0699 kJ delta_h -44.0699 kJ
Bianchite Bianchite
@ -11851,7 +11855,7 @@ CdSO4
log_k -0.1722 log_k -0.1722
delta_h -51.98 kJ delta_h -51.98 kJ
CdSO4:1H2O CdSO4:1H2O
CdSO4:1H2O = Cd+2 + SO4-2 + H2O CdSO4:H2O = Cd+2 + SO4-2 + H2O
log_k -1.7261 log_k -1.7261
delta_h -31.5399 kJ delta_h -31.5399 kJ
CdSO4:2.67H2O CdSO4:2.67H2O
@ -12668,9 +12672,9 @@ SURFACE_MASTER_SPECIES
Hfo_w Hfo_wOH Hfo_w Hfo_wOH
SURFACE_SPECIES SURFACE_SPECIES
Hfo_wOH = Hfo_wOH Hfo_wOH = Hfo_wOH
log_k 0.0 log_k 0
Hfo_sOH = Hfo_sOH Hfo_sOH = Hfo_sOH
log_k 0.0 log_k 0
Hfo_sOH + H+ = Hfo_sOH2+ Hfo_sOH + H+ = Hfo_sOH2+
log_k 7.29 log_k 7.29
delta_h 0 kJ delta_h 0 kJ

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database/pitzer.dat
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@ -1,3 +1,7 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024 19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133
# Created 22 May 2024 19:49:25
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat
# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
# diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
# Details are given at the end of this file. # Details are given at the end of this file.
@ -11,7 +15,7 @@ C CO3-2 2 HCO3 12.0111
C(4) CO3-2 2 HCO3 12.0111 C(4) CO3-2 2 HCO3 12.0111
Ca Ca+2 0 Ca 40.08 Ca Ca+2 0 Ca 40.08
Cl Cl- 0 Cl 35.453 Cl Cl- 0 Cl 35.453
E e- 0 0.0 0.0 E e- 1 0.0 0.0
Fe Fe+2 0 Fe 55.847 Fe Fe+2 0 Fe 55.847
H H+ -1 H 1.008 H H+ -1 H 1.008
H(1) H+ -1 0.0 H(1) H+ -1 0.0
@ -29,127 +33,135 @@ Sr Sr+2 0 Sr 87.62
# redox-uncoupled gases # redox-uncoupled gases
Hdg Hdg 0 Hdg 2.016 # H2 gas Hdg Hdg 0 Hdg 2.016 # H2 gas
Oxg Oxg 0 Oxg 32 # Oxygen gas Oxg Oxg 0 Oxg 32 # Oxygen gas
Mtg Mtg 0.0 Mtg 16.032 # CH4 gas Mtg Mtg 0 Mtg 16.032 # CH4 gas
Sg H2Sg 0.0 H2Sg 32.064 # H2S gas Sg H2Sg 0 H2Sg 32.064 # H2S gas
Ntg Ntg 0 Ntg 28.0134 # N2 gas Ntg Ntg 0 Ntg 28.0134 # N2 gas
SOLUTION_SPECIES SOLUTION_SPECIES
H+ = H+ H+ = H+
-dw 9.31e-9 1000 0.46 1e-10 # The dw parameters are defined in ref. 4. -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
# Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc -dw 9.31e-9 823 5.55 0 3.07 24.01 0
# Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75))) # Dw(25 C) dw_T a a2 visc a3 a_v_dif
-viscosity 9.35e-2 -7.87e-2 2.89e-2 2.7e-4 3.42e-2 1.704 # for viscosity parameters see ref. 5 # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 3.07 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.)
# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e- e- = e-
H2O = H2O H2O = H2O
-dw 2.299e-9 -254
Li+ = Li+ Li+ = Li+
-dw 1.03e-9 80 -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2 For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138 -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
-viscosity 0.162 -2.41e-2 3.91e-2 9.6e-4 6.3e-4 2.094 -dw 1.03e-9 -14 4.03 0.8341 1.679
Na+ = Na+ Na+ = Na+
-dw 1.33e-9 122 1.52 3.70
-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
# for calculating densities (rho) when I > 3... # for calculating densities (rho) when I > 3...
# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
-viscosity 0.139 -8.71e-2 1.24e-2 1.45e-2 7.5e-3 1.062 -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
-dw 1.33e-9 75 3.627 0 0.7037
K+ = K+ K+ = K+
-dw 1.96e-9 395 2.5 21 -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.70 0 1 -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028
-viscosity 0.114 -0.203 1.60e-2 2.42e-2 2.53e-2 0.682 -dw 1.96e-9 254 3.484 0 0.1964
Mg+2 = Mg+2 Mg+2 = Mg+2
-dw 0.705e-9 111 2.4 13.7 -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
-viscosity 0.423 0 0 1.67e-3 8.1e-3 2.50 -dw 0.705e-9 -4 5.569 0 1.047
Ca+2 = Ca+2 Ca+2 = Ca+2
-dw 0.793e-9 97 3.4 24.6 -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
-viscosity 0.379 -0.171 3.59e-2 1.55e-3 9.0e-3 2.282 -dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2 Sr+2 = Sr+2
-dw 0.794e-9 161 -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
Ba+2 = Ba+2 Ba+2 = Ba+2
-dw 0.848e-9 46
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
-viscosity 0.339 -0.226 1.38e-2 3.06e-2 0 0.768 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
-dw 0.848e-9 174 10.53 0 3
Mn+2 = Mn+2 Mn+2 = Mn+2
-Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
-dw 0.688e-9 -dw 0.688e-9
-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
Fe+2 = Fe+2 Fe+2 = Fe+2
-dw 0.719e-9
-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
-dw 0.719e-9
Cl- = Cl- Cl- = Cl-
-dw 2.03e-9 194 1.6 6.9
-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
-viscosity 0 0 0 0 0 0 1 # the reference solute -viscosity 0 0 0 0 0 0 1 # the reference solute
-dw 2.033e-9 216 3.16 0.2071 0.7432
CO3-2 = CO3-2 CO3-2 = CO3-2
-dw 0.955e-9 225 1.002 3.96 -Vm 8.569 -10.4 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872
-Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872 -viscosity 0 0.296 3.63e-2 2e-4 -1.9e-2 1.881 -1.754
-viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754 -dw 0.955e-9 -60 2.257 0.1022 0.4136
SO4-2 = SO4-2 SO4-2 = SO4-2
-dw 1.07e-9 138 3.95 25.9 -Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45
-Vm 8.75 5.48 0 -6.41 3.32 0 0 0 -9.33E-2 0 -viscosity -4.1e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.21
-viscosity -7.63e-2 0.229 1.34e-2 1.76e-3 -1.52e-3 2.079 0.271 -dw 1.07e-9 -63 0.397 0.982 1.01
B(OH)3 = B(OH)3 B(OH)3 = B(OH)3
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2 # supcrt
-dw 1.1e-9 -dw 1.1e-9
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
Br- = Br- Br- = Br-
-dw 2.01e-9 258 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2
-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818 -viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
-dw 2.09e-9 208 3.5 0 0.5737
H4SiO4 = H4SiO4 H4SiO4 = H4SiO4
-dw 1.10e-9 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1
-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 -dw 1.1e-9
# redox-uncoupled gases # redox-uncoupled gases
Hdg = Hdg # H2 Hdg = Hdg # H2
-dw 5.13e-9
-Vm 6.52 0.78 0.12 # supcrt -Vm 6.52 0.78 0.12 # supcrt
-dw 5.13e-9
Oxg = Oxg # O2 Oxg = Oxg # O2
-dw 2.35e-9
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
-dw 2.35e-9
Mtg = Mtg # CH4 Mtg = Mtg # CH4
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9 -dw 1.85e-9
-Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
Ntg = Ntg # N2 Ntg = Ntg # N2
-Vm 7 # Pray et al., 1952, IEC 44 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
-Vm 7 # Pray et al., 1952, IEC 44. 1146
H2Sg = H2Sg # H2S H2Sg = H2Sg # H2S
-dw 2.1e-9
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 2.1e-9
# aqueous species # aqueous species
H2O = OH- + H+ H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-dw 5.27e-9 548 0.52 1e-10 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1
-viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH -viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH
-dw 5.27e-9 491 1.851 0 0.3256
CO3-2 + H+ = HCO3- CO3-2 + H+ = HCO3-
log_k 10.3393 log_k 10.3393; delta_h -3.561 kcal
delta_h -3.561 kcal
-analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9
-dw 1.18e-9 -79.0 0.956 -3.29
-Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691 -Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691
-viscosity 0 0.633 7.2e-3 0 0 0 1.087 -viscosity 0 0.633 7.2e-3 0 0 0 1.087
-dw 1.18e-9 -108 9.955 0 1.4928
CO3-2 + 2 H+ = CO2 + H2O CO3-2 + 2 H+ = CO2 + H2O
log_k 16.6767 log_k 16.6767
delta_h -5.738 kcal delta_h -5.738 kcal
-analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9
-Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171
-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
-Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171
SO4-2 + H+ = HSO4- SO4-2 + H+ = HSO4-
log_k 1.979 -log_k 1.988; -delta_h 3.85 kcal
delta_h 4.91 kcal -analytic -56.889 0.006473 2307.9 19.8858
-analytic -5.3585 0.0183412 557.2461 -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
-dw 1.33e-9 -viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371
-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 -dw 0.731e-9 1e3 7.082 3 0.86
H2Sg = HSg- + H+ H2Sg = HSg- + H+
log_k -6.994 log_k -6.994
delta_h 5.30 kcal delta_h 5.3 kcal
-analytical 11.17 -0.02386 -3279.0 -analytical 11.17 -0.02386 -3279
-Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt
-dw 1.73e-9 -dw 1.73e-9
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T 2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
-analytical 10.227 -0.01384 -2200 -analytical 10.227 -0.01384 -2200
-dw 2.1e-9
-Vm 36.41 -71.95 0 0 2.58 -Vm 36.41 -71.95 0 0 2.58
-dw 2.1e-9
B(OH)3 + H2O = B(OH)4- + H+ B(OH)3 + H2O = B(OH)4- + H+
log_k -9.239 log_k -9.239
delta_h 0 kcal delta_h 0 kcal
@ -163,7 +175,7 @@ Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+
log_k -7.589 log_k -7.589
delta_h 0 kcal delta_h 0 kcal
Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+
log_k -7.840 log_k -7.84
delta_h 0 kcal delta_h 0 kcal
# Ca+2 + CO3-2 = CaCO3 # Ca+2 + CO3-2 = CaCO3
# log_k 3.151 # log_k 3.151
@ -177,16 +189,16 @@ Mg+2 + H2O = MgOH+ + H+
Mg+2 + CO3-2 = MgCO3 Mg+2 + CO3-2 = MgCO3
log_k 2.928 log_k 2.928
delta_h 2.535 kcal delta_h 2.535 kcal
-analytic -32.225 0.0 1093.486 12.72433 -analytic -32.225 0 1093.486 12.72433
-dw 4.21e-10 -dw 4.21e-10
-Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt -Vm -.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt
H4SiO4 = H3SiO4- + H+ H4SiO4 = H3SiO4- + H+
-log_k -9.83; -delta_h 6.12 kcal -log_k -9.83; -delta_h 6.12 kcal
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
-Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
H4SiO4 = H2SiO4-2 + 2 H+ H4SiO4 = H2SiO4-2 + 2 H+
-log_k -23.0; -delta_h 17.6 kcal -log_k -23; -delta_h 17.6 kcal
-analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
PHASES PHASES
Akermanite Akermanite
@ -201,7 +213,7 @@ Anhydrite
-Vm 46.1 # 136.14 / 2.95 -Vm 46.1 # 136.14 / 2.95
Anthophyllite Anthophyllite
Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 - 8 H2O + 8 H4SiO4 # llnl.dat
log_k 66.80 log_k 66.8
-delta_H -483 kJ/mol -delta_H -483 kJ/mol
Vm 269 Vm 269
Antigorite Antigorite
@ -237,17 +249,17 @@ Bischofite
-analytical_expression 7.526 -1.114e-2 115.7 # ref. 3 -analytical_expression 7.526 -1.114e-2 115.7 # ref. 3
Vm 127.1 Vm 127.1
Bloedite Bloedite
Na2Mg(SO4)2:4H2O = Mg++ + 2 Na+ + 2 SO4-- + 4 H2O Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O
log_k -2.347 log_k -2.347
-delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite
Vm 147 Vm 147
Brucite Brucite
Mg(OH)2 = Mg++ + 2 OH- Mg(OH)2 = Mg+2 + 2 OH-
log_k -10.88 log_k -10.88
-delta_H 4.85 kcal/mol -delta_H 4.85 kcal/mol
Vm 24.6 Vm 24.6
Burkeite Burkeite
Na6CO3(SO4)2 = CO3-2 + 2 SO4-- + 6 Na+ Na6CO3(SO4)2 = CO3-2 + 2 SO4-2 + 6 Na+
log_k -0.772 log_k -0.772
Vm 152 Vm 152
Calcite Calcite
@ -263,18 +275,18 @@ Carnallite
Vm 173.7 Vm 173.7
Celestite Celestite
SrSO4 = Sr+2 + SO4-2 SrSO4 = Sr+2 + SO4-2
log_k -6.630 log_k -6.63
-analytic -7.14 6.11E-03 75 0 0 -1.79E-05 # ref. 3 -analytic -7.14 6.11E-3 75 0 0 -1.79E-5 # ref. 3
-Vm 46.4 -Vm 46.4
Chalcedony Chalcedony
SiO2 + 2 H2O = H4SiO4 SiO2 + 2 H2O = H4SiO4
-log_k -3.55; -delta_h 4.720 kcal -log_k -3.55; -delta_h 4.72 kcal
-Vm 23.1 -Vm 23.1
Chrysotile Chrysotile
Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 # phreeqc.dat
-log_k 32.2 -log_k 32.2
-delta_h -46.800 kcal -delta_h -46.8 kcal
-analytic 13.248 0.0 10217.1 -6.1894 -analytic 13.248 0 10217.1 -6.1894
-Vm 110 -Vm 110
Diopside Diopside
CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 - 2 H2O + 2 H4SiO4 # llnl.dat
@ -285,7 +297,7 @@ Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
log_k -17.09 log_k -17.09
delta_h -9.436 kcal delta_h -9.436 kcal
-analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275. -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275
-Vm 64.5 -Vm 64.5
Enstatite Enstatite
MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
@ -326,17 +338,17 @@ Gypsum
-Vm 73.9 -Vm 73.9
Halite Halite
NaCl = Cl- + Na+ NaCl = Cl- + Na+
log_k 1.570 log_k 1.57
-analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3 -analytical_expression 159.605 8.4294e-2 -3975.6 -66.857 0 -4.9364e-5 # ref. 3
-Vm 27.1 -Vm 27.1
Hexahydrite Hexahydrite
MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O
log_k -1.635 log_k -1.635
-analytical_expression -0.733 -2.80e-3 -8.57e-3 # ref. 3 -analytical_expression -0.733 -2.8e-3 -8.57e-3 # ref. 3
Vm 132 Vm 132
Huntite Huntite
CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- # llnl.dat
log_k 10.30 log_k 10.3
-analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2 -analytical_expression -1.145e3 -3.249e-1 3.941e4 4.526e2
Vm 130.8 Vm 130.8
Kainite Kainite
@ -380,7 +392,7 @@ Misenite
Nahcolite Nahcolite
NaHCO3 = CO3-2 + H+ + Na+ NaHCO3 = CO3-2 + H+ + Na+
log_k -10.742 log_k -10.742
Vm 38.0 Vm 38
Natron Natron
Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O Na2CO3:10H2O = CO3-2 + 2 Na+ + 10 H2O
log_k -0.825 log_k -0.825
@ -399,10 +411,10 @@ Polyhalite
Vm 218 Vm 218
Portlandite Portlandite
Ca(OH)2 = Ca+2 + 2 OH- Ca(OH)2 = Ca+2 + 2 OH-
log_k -5.190 log_k -5.19
Quartz Quartz
SiO2 + 2 H2O = H4SiO4 SiO2 + 2 H2O = H4SiO4
-log_k -3.98; -delta_h 5.990 kcal -log_k -3.98; -delta_h 5.99 kcal
-Vm 22.67 -Vm 22.67
Schoenite Schoenite
K2Mg(SO4)2:6H2O = 2 K+ + Mg+2 + 2 SO4-2 + 6 H2O K2Mg(SO4)2:6H2O = 2 K+ + Mg+2 + 2 SO4-2 + 6 H2O
@ -413,17 +425,17 @@ Sepiolite(d)
-Vm 162 -Vm 162
Sepiolite Sepiolite
Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 # phreeqc.dat
-log_k 15.760 -log_k 15.76
-delta_h -10.700 kcal -delta_h -10.7 kcal
-Vm 154 -Vm 154
SiO2(a) SiO2(a)
SiO2 + 2 H2O = H4SiO4 SiO2 + 2 H2O = H4SiO4
-log_k -2.71; -delta_h 3.340 kcal -log_k -2.71; -delta_h 3.34 kcal
-analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3 -analytic 20.42 3.107e-3 -1492 -7.68 # ref. 3
-Vm 25.7 -Vm 25.7
Sylvite Sylvite
KCl = K+ + Cl- KCl = K+ + Cl-
log_k 0.90; -delta_h 8 log_k 0.9; -delta_h 8
-analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3 -analytical_expression -50.571 9.8815e-2 1.3135e4 0 -1.3754e6 -7.393e-5 # ref. 3
Vm 37.5 Vm 37.5
Syngenite Syngenite
@ -449,7 +461,7 @@ Borax
Vm 223 Vm 223
Boric_acid,s Boric_acid,s
B(OH)3 = B(OH)3 B(OH)3 = B(OH)3
log_k -0.030 log_k -0.03
KB5O8:4H2O KB5O8:4H2O
KB5O8:4H2O + 3 H2O + H+ = 5 B(OH)3 + K+ KB5O8:4H2O + 3 H2O + H+ = 5 B(OH)3 + K+
log_k 4.671 log_k 4.671
@ -464,43 +476,43 @@ NaB5O8:5H2O
log_k 5.895 log_k 5.895
Teepleite Teepleite
Na2B(OH)4Cl + H+ = B(OH)3 + 2 Na+ + Cl- + H2O Na2B(OH)4Cl + H+ = B(OH)3 + 2 Na+ + Cl- + H2O
log_k 10.840 log_k 10.84
CO2(g) CO2(g)
CO2 = CO2 CO2 = CO2
log_k -1.468 log_k -1.468
delta_h -4.776 kcal delta_h -4.776 kcal
-analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5
-T_c 304.2 # critical T, K -T_c 304.2 # critical T, K
-P_c 72.80 # critical P, atm -P_c 72.8 # critical P, atm
-Omega 0.225 # acentric factor -Omega 0.225 # acentric factor
H2O(g) H2O(g)
H2O = H2O H2O = H2O
log_k 1.506; delta_h -44.03 kJ log_k 1.506; delta_h -44.03 kJ
-T_c 647.3 # critical T, K -T_c 647.3 # critical T, K
-P_c 217.60 # critical P, atm -P_c 217.6 # critical P, atm
-Omega 0.344 # acentric factor -Omega 0.344 # acentric factor
-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
# redox-uncoupled gases # redox-uncoupled gases
Oxg(g) Oxg(g)
Oxg = Oxg Oxg = Oxg
-analytic -7.5001 7.8981e-003 0.0 0.0 2.0027e+005 -analytic -7.5001 7.8981e-3 0 0 2.0027e+5
T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 T_c 154.6; -P_c 49.8; -Omega 0.021
Hdg(g) Hdg(g)
Hdg = Hdg Hdg = Hdg
-analytic -9.3114e+000 4.6473e-003 -4.9335e+001 1.4341e+000 1.2815e+005 -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5
-T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 -T_c 33.2; -P_c 12.8; -Omega -0.225
Ntg(g) Ntg(g)
Ntg = Ntg Ntg = Ntg
-analytic -58.453 1.81800E-03 3199 17.909 -27460 -analytic -58.453 1.818E-3 3199 17.909 -27460
T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 T_c 126.2; -P_c 33.5; -Omega 0.039
Mtg(g) Mtg(g)
Mtg = Mtg Mtg = Mtg
-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 T_c 190.6; -P_c 45.4; -Omega 0.008
H2Sg(g) H2Sg(g)
H2Sg = H+ + HSg- H2Sg = H+ + HSg-
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 T_c 373.2; -P_c 88.2; -Omega 0.1
PITZER PITZER
-B0 -B0
B(OH)4- K+ 0.035 B(OH)4- K+ 0.035
@ -512,7 +524,7 @@ PITZER
Ba+2 Br- 0.31455 0 0 -0.33825E-3 Ba+2 Br- 0.31455 0 0 -0.33825E-3
Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3 Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3
Ba+2 OH- 0.17175 Ba+2 OH- 0.17175
Br- H+ 0.1960 0 0 -2.049E-4 Br- H+ 0.196 0 0 -2.049E-4
Br- K+ 0.0569 0 0 7.39E-4 Br- K+ 0.0569 0 0 7.39E-4
Br- Li+ 0.1748 0 0 -1.819E-4 Br- Li+ 0.1748 0 0 -1.819E-4
Br- Mg+2 0.4327 0 0 -5.625E-5 Br- Mg+2 0.4327 0 0 -5.625E-5
@ -554,19 +566,19 @@ PITZER
Li+ SO4-2 0.136275 0 0 0.5055E-3 Li+ SO4-2 0.136275 0 0 0.5055E-3
Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3 Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3
Mn+2 SO4-2 0.2065 Mn+2 SO4-2 0.2065
Na+ OH- 0.0864 0 0 7.00E-4 Na+ OH- 0.0864 0 0 7E-4
Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3 Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3
SO4-2 Sr+2 0.200 0 0 -2.9E-3 SO4-2 Sr+2 0.2 0 0 -2.9E-3
-B1 -B1
B(OH)4- K+ 0.14 B(OH)4- K+ 0.14
B(OH)4- Na+ 0.089 B(OH)4- Na+ 0.089
B3O3(OH)4- Na+ -0.910 B3O3(OH)4- Na+ -0.91
B4O5(OH)4-2 Na+ -0.40 B4O5(OH)4-2 Na+ -0.4
Ba+2 Br- 1.56975 0 0 6.78E-3 Ba+2 Br- 1.56975 0 0 6.78E-3
Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3
Ba+2 OH- 1.2 Ba+2 OH- 1.2
Br- H+ 0.3564 0 0 4.467E-4 Br- H+ 0.3564 0 0 4.467E-4
Br- K+ 0.2212 0 0 17.40E-4 Br- K+ 0.2212 0 0 17.4E-4
Br- Li+ 0.2547 0 0 6.636E-4 Br- Li+ 0.2547 0 0 6.636E-4
Br- Mg+2 1.753 0 0 3.8625E-3 Br- Mg+2 1.753 0 0 3.8625E-3
Br- Na+ 0.2791 0 0 10.79E-4 Br- Na+ 0.2791 0 0 10.79E-4
@ -581,7 +593,7 @@ PITZER
Cl- H+ 0.2945 0 0 1.419E-4 Cl- H+ 0.2945 0 0 1.419E-4
Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3 Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3
Cl- Li+ 0.3074 0 0 5.366E-4 Cl- Li+ 0.3074 0 0 5.366E-4
Cl- Mg+2 1.65 0 0 -1.09e-2 2.60e-5 # ref. 3 Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3
Cl- MgOH+ 1.658 Cl- MgOH+ 1.658
Cl- Mn+2 1.55025 Cl- Mn+2 1.55025
Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3 Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3
@ -610,7 +622,7 @@ PITZER
Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3
Ca+2 OH- -5.72 Ca+2 OH- -5.72
Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3
Fe+2 SO4-2 -42.0 Fe+2 SO4-2 -42
HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite
Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3 Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3
Mn+2 SO4-2 -40.0 Mn+2 SO4-2 -40.0
@ -621,28 +633,28 @@ PITZER
Ba+2 Cl- -0.143 -114.5 # ref. 3 Ba+2 Cl- -0.143 -114.5 # ref. 3
Br- Ca+2 -0.00257 Br- Ca+2 -0.00257
Br- H+ 0.00827 0 0 -5.685E-5 Br- H+ 0.00827 0 0 -5.685E-5
Br- K+ -0.00180 0 0 -7.004E-5 Br- K+ -0.0018 0 0 -7.004E-5
Br- Li+ 0.0053 0 0 -2.813E-5 Br- Li+ 0.0053 0 0 -2.813E-5
Br- Mg+2 0.00312 Br- Mg+2 0.00312
Br- Na+ 0.00116 0 0 -9.30E-5 Br- Na+ 0.00116 0 0 -9.3E-5
Br- Sr+2 0.00122506 Br- Sr+2 0.00122506
Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3 Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3
Ca+2 SO4-2 0.114 # ref. 3 Ca+2 SO4-2 0.114 # ref. 3
Cl- Fe+2 -0.00860725 Cl- Fe+2 -0.00860725
Cl- H+ 0.0008 0 0 6.213E-5 Cl- H+ 0.0008 0 0 6.213E-5
Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3 Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3
Cl- Li+ 0.00359 0 0 -4.520E-5 Cl- Li+ 0.00359 0 0 -4.52E-5
Cl- Mg+2 0.00651 0 0 -2.50e-4 2.418e-7 # ref. 3 Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3
Cl- Mn+2 -0.0204972 Cl- Mn+2 -0.0204972
Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3
Cl- Sr+2 -0.00130 Cl- Sr+2 -0.0013
CO3-2 K+ -0.0015 CO3-2 K+ -0.0015
CO3-2 Na+ 0.0044 CO3-2 Na+ 0.0044
Fe+2 SO4-2 0.0209 Fe+2 SO4-2 0.0209
H+ SO4-2 0.0438 H+ SO4-2 0.0438
HCO3- K+ -0.008 HCO3- K+ -0.008
K+ OH- 0.0041 K+ OH- 0.0041
K+ SO4-2 8.18e-3 -625 -3.30 4.06e-3 # ref. 3 K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3
Li+ SO4-2 -0.00399338 0 0 -2.33345e-4 Li+ SO4-2 -0.00399338 0 0 -2.33345e-4
Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3 Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3
Mn+2 SO4-2 0.01636 Mn+2 SO4-2 0.01636
@ -652,8 +664,8 @@ PITZER
B(OH)4- Cl- -0.065 B(OH)4- Cl- -0.065
B(OH)4- SO4-2 -0.012 B(OH)4- SO4-2 -0.012
B3O3(OH)4- Cl- 0.12 B3O3(OH)4- Cl- 0.12
B3O3(OH)4- HCO3- -0.10 B3O3(OH)4- HCO3- -0.1
B3O3(OH)4- SO4-2 0.10 B3O3(OH)4- SO4-2 0.1
B4O5(OH)4-2 Cl- 0.074 B4O5(OH)4-2 Cl- 0.074
B4O5(OH)4-2 HCO3- -0.087 B4O5(OH)4-2 HCO3- -0.087
B4O5(OH)4-2 SO4-2 0.12 B4O5(OH)4-2 SO4-2 0.12
@ -684,7 +696,7 @@ PITZER
B(OH)3 K+ -0.14 B(OH)3 K+ -0.14
B(OH)3 Na+ -0.097 B(OH)3 Na+ -0.097
B(OH)3 SO4-2 0.018 B(OH)3 SO4-2 0.018
B3O3(OH)4- B(OH)3 -0.20 B3O3(OH)4- B(OH)3 -0.2
Ca+2 CO2 0.183 Ca+2 CO2 0.183
Ca+2 H4SiO4 0.238 # ref. 3 Ca+2 H4SiO4 0.238 # ref. 3
Cl- CO2 -0.005 Cl- CO2 -0.005
@ -770,18 +782,18 @@ PITZER
HSO4- Mg+2 SO4-2 -0.0425 HSO4- Mg+2 SO4-2 -0.0425
HSO4- Na+ SO4-2 -0.0094 HSO4- Na+ SO4-2 -0.0094
K+ Mg+2 SO4-2 -0.048 K+ Mg+2 SO4-2 -0.048
K+ Na+ SO4-2 -0.010 K+ Na+ SO4-2 -0.01
K+ OH- SO4-2 -0.050 K+ OH- SO4-2 -0.05
Mg+2 Na+ SO4-2 -0.015 Mg+2 Na+ SO4-2 -0.015
Na+ OH- SO4-2 -0.009 Na+ OH- SO4-2 -0.009
EXCHANGE_MASTER_SPECIES EXCHANGE_MASTER_SPECIES
X X- X X-
EXCHANGE_SPECIES EXCHANGE_SPECIES
X- = X- X- = X-
log_k 0.0 log_k 0
Na+ + X- = NaX Na+ + X- = NaX
log_k 0.0 log_k 0
K+ + X- = KX K+ + X- = KX
log_k 0.7 log_k 0.7
@ -826,7 +838,7 @@ SURFACE_SPECIES
# strong binding site--Hfo_s, # strong binding site--Hfo_s,
Hfo_sOH = Hfo_sOH Hfo_sOH = Hfo_sOH
log_k 0.0 log_k 0
Hfo_sOH + H+ = Hfo_sOH2+ Hfo_sOH + H+ = Hfo_sOH2+
log_k 7.29 # = pKa1,int log_k 7.29 # = pKa1,int
@ -837,7 +849,7 @@ SURFACE_SPECIES
# weak binding site--Hfo_w # weak binding site--Hfo_w
Hfo_wOH = Hfo_wOH Hfo_wOH = Hfo_wOH
log_k 0.0 log_k 0
Hfo_wOH + H+ = Hfo_wOH2+ Hfo_wOH + H+ = Hfo_wOH2+
log_k 7.29 # = pKa1,int log_k 7.29 # = pKa1,int
@ -865,7 +877,7 @@ SURFACE_SPECIES
log_k -6.58 log_k -6.58
Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+
log_k -17.60 log_k -17.6
# Barium # Barium
Hfo_sOH + Ba+2 = Hfo_sOHBa+2 Hfo_sOH + Ba+2 = Hfo_sOHBa+2
log_k 5.46 log_k 5.46
@ -938,30 +950,28 @@ SURFACE_SPECIES
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
END MEAN_GAMMAS
MEAN GAM CaCl2 Ca+2 1 Cl- 2
CaCl2 CaSO4 Ca+2 1 SO4-2 1
CaSO4 CaCO3 Ca+2 1 CO3-2 1
CaCO3 Ca(OH)2 Ca+2 1 OH- 2
Ca(OH)2 MgCl2 Mg+2 1 Cl- 2
MgCl2 MgSO4 Mg+2 1 SO4-2 1
MgSO4 MgCO3 Mg+2 1 CO3-2 1
MgCO3 Mg(OH)2 Mg+2 1 OH- 2
Mg(OH)2 NaCl Na+ 1 Cl- 1
NaCl Na2SO4 Na+ 2 SO4-2 1
Na2SO4 NaHCO3 Na+ 1 HCO3- 1
NaHCO3 Na2CO3 Na+ 2 CO3-2 1
Na2CO3 NaOH Na+ 1 OH- 1
NaOH KCl K+ 1 Cl- 1
KCl K2SO4 K+ 2 SO4-2 1
K2SO4 HCO3 K+ 1 HCO3- 1
KHCO3 K2CO3 K+ 2 CO3-2 1
K2CO3 KOH K+ 1 OH- 1
KOH HCl H+ 1 Cl- 1
HCl H2SO4 H+ 2 SO4-2 1
H2SO4 HBr H+ 1 Br- 1
HBr
END END
# For the reaction aA + bB = cC + dD, # For the reaction aA + bB = cC + dD,

25127
database/sit.dat
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1064
database/wateq4f.dat
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38
examples/com/python/parallel_advect.py
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@ -45,7 +45,7 @@ class CoupledModel(object):
processes) processes)
self.reaction_model.make_initial_state() self.reaction_model.make_initial_state()
init_conc = dict([(name, [value] * ncells) for name, value in init_conc = dict([(name, [value] * ncells) for name, value in
self.reaction_model.init_conc.items()]) list(self.reaction_model.init_conc.items())])
self.advection_model = AdvectionModel(init_conc, self.advection_model = AdvectionModel(init_conc,
self.reaction_model.inflow_conc) self.reaction_model.inflow_conc)
self.component_names = self.reaction_model.component_names self.component_names = self.reaction_model.component_names
@ -56,7 +56,7 @@ class CoupledModel(object):
def run(self): def run(self):
"""Go over all time steps (shifts). """Go over all time steps (shifts).
""" """
for shift in xrange(self.nshifts): for shift in range(self.nshifts):
self.advection_model.advect() self.advection_model.advect()
self.advection_model.save_results(self.results) self.advection_model.save_results(self.results)
self.reaction_model.modify(self.advection_model.conc) self.reaction_model.modify(self.advection_model.conc)
@ -155,7 +155,7 @@ class ReactionModel(object):
self.initial_conditions) self.initial_conditions)
self.calculators = [root_calculator] self.calculators = [root_calculator]
self.cell_ranges = [(0, root_ncells)] self.cell_ranges = [(0, root_ncells)]
for process in xrange(self.processes - 1): for process in range(self.processes - 1):
self.calculators.append(PhreeqcCalculatorProxy(slave_ncells, self.calculators.append(PhreeqcCalculatorProxy(slave_ncells,
self.initial_conditions)) self.initial_conditions))
self.cell_ranges.append((current_cell, self.cell_ranges.append((current_cell,
@ -193,7 +193,7 @@ class ReactionModel(object):
self.conc[name] = [] self.conc[name] = []
for cell_range, calculator in zip(self.cell_ranges, self.calculators): for cell_range, calculator in zip(self.cell_ranges, self.calculators):
current_conc = dict([(name, value[cell_range[0]:cell_range[1]]) for current_conc = dict([(name, value[cell_range[0]:cell_range[1]]) for
name, value in new_conc.items()]) name, value in list(new_conc.items())])
calculator.modify(current_conc) calculator.modify(current_conc)
for calculator in self.calculators: for calculator in self.calculators:
conc = calculator.get_modified() conc = calculator.get_modified()
@ -251,7 +251,7 @@ class PhreeqcCalculator(object):
code += self.make_selected_output(self.components) code += self.make_selected_output(self.components)
self.phreeqc.RunString(code) self.phreeqc.RunString(code)
self.conc = self.get_selected_output() self.conc = self.get_selected_output()
all_names = self.conc.keys() all_names = list(self.conc.keys())
self.component_names = [name for name in all_names if name not in self.component_names = [name for name in all_names if name not in
('cb', 'H', 'O')] ('cb', 'H', 'O')]
code = '' code = ''
@ -270,7 +270,7 @@ class PhreeqcCalculator(object):
end = self.ncells + 1 end = self.ncells + 1
conc.update(new_conc) conc.update(new_conc)
modify = [] modify = []
for index, cell in enumerate(xrange(1, end)): for index, cell in enumerate(range(1, end)):
modify.append("SOLUTION_MODIFY %d" % cell) modify.append("SOLUTION_MODIFY %d" % cell)
modify.append("\t-cb %e" % conc['cb'][index]) modify.append("\t-cb %e" % conc['cb'][index])
modify.append("\t-total_h %s" % conc['H'][index]) modify.append("\t-total_h %s" % conc['H'][index])
@ -375,7 +375,7 @@ class PhreeqcCalculatorProxy(object):
def process_worker(ncells, initial_conditions, in_queue, out_queue): def process_worker(ncells, initial_conditions, in_queue, out_queue):
"""This runs in another process. """This runs in another process.
""" """
print 'Started process with ID', os.getpid() print('Started process with ID', os.getpid())
calculator = PhreeqcCalculator(ncells, initial_conditions) calculator = PhreeqcCalculator(ncells, initial_conditions)
out_queue.put((calculator.inflow_conc, calculator.init_conc, out_queue.put((calculator.inflow_conc, calculator.init_conc,
calculator.component_names)) calculator.component_names))
@ -393,7 +393,7 @@ def plot(ncells, outflow, specie_names):
""" """
colors = {'Ca': 'r', 'Cl': 'b', 'K': 'g', 'N': 'y', 'Na': 'm'} colors = {'Ca': 'r', 'Cl': 'b', 'K': 'g', 'N': 'y', 'Na': 'm'}
x = [i / float(ncells) for i in x = [i / float(ncells) for i in
xrange(1, len(outflow[specie_names[0]]) + 1)] range(1, len(outflow[specie_names[0]]) + 1)]
args = [] args = []
for name in specie_names: for name in specie_names:
args.extend([x, outflow[name], colors[name]]) args.extend([x, outflow[name], colors[name]])
@ -410,15 +410,9 @@ def measure_time(func, *args, **kwargs):
"""Convenience function to measure run times. """Convenience function to measure run times.
""" """
import sys import sys
if sys.platform == 'win32': start = time.perf_counter()
# time.clock is more accurate on Windows
timer_func = time.clock
else:
# but behaves differently on other platforms
timer_func = time.time
start = timer_func()
result = func(*args, **kwargs) result = func(*args, **kwargs)
return result, time.clock() - start return result, time.perf_counter() - start
if __name__ == '__main__': if __name__ == '__main__':
@ -460,12 +454,12 @@ if __name__ == '__main__':
model.run() model.run()
return model, model.results return model, model.results
(model, outflow), run_time = measure_time(run) (model, outflow), run_time = measure_time(run)
print 'Statistics' print('Statistics')
print '==========' print('==========')
print 'number of cells: ', ncells print('number of cells: ', ncells)
print 'number of shifts: ', nshifts print('number of shifts: ', nshifts)
print 'number of processes:', processes print('number of processes:', processes)
print 'run_time: ', run_time print('run_time: ', run_time)
plot(ncells, outflow, model.component_names) plot(ncells, outflow, model.component_names)
main(ncells=400, nshifts=1200, processes=2) main(ncells=400, nshifts=1200, processes=2)

56
gtest/CMakeLists.txt
View File

@ -28,59 +28,29 @@ target_link_libraries(TestSelectedOutput IPhreeqc gtest gtest_main gmock)
gtest_discover_tests(TestSelectedOutput) gtest_discover_tests(TestSelectedOutput)
if (MSVC AND BUILD_SHARED_LIBS) if (MSVC AND BUILD_SHARED_LIBS)
# copy dlls # copy dlls for TestCVar
add_custom_command(TARGET TestCVar PRE_BUILD add_custom_command(TARGET TestCVar PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestCVar> COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestCVar>
)
add_custom_command(TARGET TestCVar PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestCVar>
)
add_custom_command(TARGET TestCVar PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestCVar>
) )
# copy dlls # copy dlls for TestVar
add_custom_command(TARGET TestVar PRE_BUILD add_custom_command(TARGET TestVar PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestVar> COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestVar>
)
add_custom_command(TARGET TestVar PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestVar>
)
add_custom_command(TARGET TestVar PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestVar>
) )
# copy dlls # copy dlls for TestIPhreeqcLib
add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestIPhreeqcLib> COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestIPhreeqcLib>
)
add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestIPhreeqcLib>
)
add_custom_command(TARGET TestIPhreeqcLib PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestIPhreeqcLib>
) )
# copy dlls # copy dlls for TestIPhreeqc
add_custom_command(TARGET TestIPhreeqc PRE_BUILD add_custom_command(TARGET TestIPhreeqc PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestIPhreeqc> COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestIPhreeqc>
)
add_custom_command(TARGET TestIPhreeqc PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestIPhreeqc>
)
add_custom_command(TARGET TestIPhreeqc PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestIPhreeqc>
) )
# copy dlls # copy dlls for TestSelectedOutput
add_custom_command(TARGET TestSelectedOutput PRE_BUILD add_custom_command(TARGET TestSelectedOutput PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestSelectedOutput> COMMAND ${CMAKE_COMMAND} -E copy_if_different $<TARGET_FILE:IPhreeqc> $<TARGET_FILE_DIR:TestSelectedOutput>
)
add_custom_command(TARGET TestSelectedOutput PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest> $<TARGET_FILE_DIR:TestSelectedOutput>
)
add_custom_command(TARGET TestSelectedOutput PRE_BUILD
COMMAND ${CMAKE_COMMAND} -E copy $<TARGET_FILE:gtest_main> $<TARGET_FILE_DIR:TestSelectedOutput>
) )
endif() endif()
@ -92,6 +62,12 @@ configure_file(
COPYONLY COPYONLY
) )
configure_file(
phreeqc.dat.90a6449
phreeqc.dat.90a6449
COPYONLY
)
configure_file( configure_file(
../database/phreeqc.dat ../database/phreeqc.dat
phreeqc.dat phreeqc.dat

3
gtest/Makefile.am
View File

@ -7,8 +7,9 @@ EXTRA_DIST =\
iso.dat\ iso.dat\
kinn20140218\ kinn20140218\
missing_e.dat\ missing_e.dat\
multi_punch\
multi_punch_no_set\ multi_punch_no_set\
multi_punch\
phreeqc.dat.90a6449\
phreeqc.dat.old\ phreeqc.dat.old\
TestCVar.cpp\ TestCVar.cpp\
TestIPhreeqc.cpp\ TestIPhreeqc.cpp\

6
gtest/TestIPhreeqc.cpp
View File

@ -2608,7 +2608,7 @@ TEST(TestIPhreeqc, TestSetLogFileName)
ASSERT_EQ(std::string("Number of infeasible solutions: 0"), lines[line++]); ASSERT_EQ(std::string("Number of infeasible solutions: 0"), lines[line++]);
ASSERT_EQ(std::string("Number of basis changes: 0"), lines[line++]); ASSERT_EQ(std::string("Number of basis changes: 0"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]); ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("Number of iterations: 6"), lines[line++]); ASSERT_EQ(std::string("Number of iterations: 8"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]); ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("------------------"), lines[line++]); ASSERT_EQ(std::string("------------------"), lines[line++]);
ASSERT_EQ(std::string("End of simulation."), lines[line++]); ASSERT_EQ(std::string("End of simulation."), lines[line++]);
@ -2844,7 +2844,7 @@ TEST(TestIPhreeqc, TestGetLogStringLine)
ASSERT_EQ(std::string("Number of infeasible solutions: 0"), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string("Number of infeasible solutions: 0"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Number of basis changes: 0"), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string("Number of basis changes: 0"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("Number of iterations: 6"), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string("Number of iterations: 8"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string(""), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("------------------"), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string("------------------"), std::string(obj.GetLogStringLine(line++)));
ASSERT_EQ(std::string("End of simulation."), std::string(obj.GetLogStringLine(line++))); ASSERT_EQ(std::string("End of simulation."), std::string(obj.GetLogStringLine(line++)));
@ -4098,7 +4098,7 @@ TEST(TestIPhreeqc, TestMultiPunchCSelectedOutput)
CVar var; CVar var;
IPhreeqc obj; IPhreeqc obj;
ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat")); ASSERT_EQ(0, obj.LoadDatabase("phreeqc.dat.90a6449"));
ASSERT_EQ(0, obj.RunFile("multi_punch")); ASSERT_EQ(0, obj.RunFile("multi_punch"));
ASSERT_EQ(6, obj.GetSelectedOutputRowCount()); ASSERT_EQ(6, obj.GetSelectedOutputRowCount());

6
gtest/TestIPhreeqcLib.cpp
View File

@ -2853,7 +2853,7 @@ TEST(TestIPhreeqcLib, TestSetLogFileName)
ASSERT_EQ(std::string("Number of infeasible solutions: 0"), lines[line++]); ASSERT_EQ(std::string("Number of infeasible solutions: 0"), lines[line++]);
ASSERT_EQ(std::string("Number of basis changes: 0"), lines[line++]); ASSERT_EQ(std::string("Number of basis changes: 0"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]); ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("Number of iterations: 6"), lines[line++]); ASSERT_EQ(std::string("Number of iterations: 8"), lines[line++]);
ASSERT_EQ(std::string(""), lines[line++]); ASSERT_EQ(std::string(""), lines[line++]);
ASSERT_EQ(std::string("------------------"), lines[line++]); ASSERT_EQ(std::string("------------------"), lines[line++]);
ASSERT_EQ(std::string("End of simulation."), lines[line++]); ASSERT_EQ(std::string("End of simulation."), lines[line++]);
@ -3115,7 +3115,7 @@ TEST(TestIPhreeqcLib, TestGetLogStringLine)
ASSERT_EQ(std::string("Number of infeasible solutions: 0"), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string("Number of infeasible solutions: 0"), std::string(::GetLogStringLine(n, line++)));
ASSERT_EQ(std::string("Number of basis changes: 0"), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string("Number of basis changes: 0"), std::string(::GetLogStringLine(n, line++)));
ASSERT_EQ(std::string(""), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string(""), std::string(::GetLogStringLine(n, line++)));
ASSERT_EQ(std::string("Number of iterations: 6"), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string("Number of iterations: 8"), std::string(::GetLogStringLine(n, line++)));
ASSERT_EQ(std::string(""), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string(""), std::string(::GetLogStringLine(n, line++)));
ASSERT_EQ(std::string("------------------"), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string("------------------"), std::string(::GetLogStringLine(n, line++)));
ASSERT_EQ(std::string("End of simulation."), std::string(::GetLogStringLine(n, line++))); ASSERT_EQ(std::string("End of simulation."), std::string(::GetLogStringLine(n, line++)));
@ -4064,7 +4064,7 @@ TEST(TestIPhreeqcLib, TestMultiPunchCSelectedOutput)
int id = ::CreateIPhreeqc(); int id = ::CreateIPhreeqc();
ASSERT_TRUE(id >= 0); ASSERT_TRUE(id >= 0);
ASSERT_EQ(0, ::LoadDatabase(id, "phreeqc.dat")); ASSERT_EQ(0, ::LoadDatabase(id, "phreeqc.dat.90a6449"));
ASSERT_EQ(0, ::RunFile(id, "multi_punch")); ASSERT_EQ(0, ::RunFile(id, "multi_punch"));
ASSERT_EQ(6, ::GetSelectedOutputRowCount(id)); ASSERT_EQ(6, ::GetSelectedOutputRowCount(id));

1935
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393
phreeqc3-doc/RELEASE.TXT
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@ -1,4 +1,294 @@
Version @PHREEQC_VER@: @PHREEQC_DATE@ Version @PHREEQC_VER@: @PHREEQC_DATE@
-----------------
August 27, 2024
-----------------
Added variable "viscos_DDL" in EDL("viscos_DDL", "surface_name") to give the
viscosity of a Donnan layer on a surface in BASIC. Note that the "surface_name"
should not contain an underscore "_", the Donnan properties are for the surface,
not for surface charge, thus use the surface name "Hfo", not "Hfo_w". If
"surface_name" is omitted, the viscosity is given for the first surface in the
alphabetical order.
The viscosity of the Donnan layer on a surface is printed now in the output file.
The viscosity calculation was adapted for high concentrations of neutral species
and gases. Viscosity parameters for CO2 were added using data from McBride et
al., 2015, JCED 60, 171-180. See example c:\phreeqc\viscosity\CO2.phr.
Version 3.8.1: August 23, 2024
-----------------
August 20, 2024
-----------------
PhreeqcRM (Python): Expanded documentation in BMI Python example notebook for
PHREEQC example 11 (ex11-advect.ipynb), courtesy of LimnoTech.
-----------------
August 14, 2024
-----------------
IPhreeqc: Pull request for modifications of class definition order and header file to
accommodate Clang 15 on Mac.
-----------------
August 13, 2024
-----------------
IPhreeqc: This resolves an issue when building shared libraries (DLLs) on Windows with
BUILD_SHARED_LIBS=ON and BUILD_TESTING=ON enabled in CMake.
Sets BUILD_SHARED_LIBS=OFF when building the googletest framework.
Adds ctest-shared.cmake for testing shared library builds.
It also resolves a build error that occurred when building shared libraries (DLLs) on
Windows using the Ninja generator.
Adds the _WINDLL preprocessor definition for shared Windows builds.
-----------------
August 8, 2024
-----------------
PhreeqcRM (Python): Fixed one docstring. Added code to handle numpy arrays
in yamlphreeqc.
-----------------
July 11, 2024
-----------------
PHREEQC: Fixed a bug in the DUMP routines. Under some circumstances
erroneous output was dumped for a user number. In most cases, the
correct output was dumped following the erroneous output, which
caused the erroneous output to be ignored.
Version 3.8.0: July 3, 2024
-----------------
May 18, 2024
-----------------
DATABASES:
sit.dat was updated to version 12a (Aug 22, 2023) from www.thermochimie-tdb.com.
Amm.dat, iso.dat, llnl.dat, minteq.dat, minteq.v4.dat, phreeqc.dat,
phreeqc_rates.dat, pitzer.dat. Tipping_Hurley.dat, and wateq4f.dat were
reformatted by using the lsp utility by David Kinniburgh from phreeplot.org.
-----------------
May 3, 2024
-----------------
PHREEQC: The -dw identifier of SOLUTION_SPECIES now has up to 7 items.
-dw Dw(25C) dw_T a a2 visc a3 a_v_dif
where,
Dw(25C)--Tracer diffusion coefficient for the species at 25 °C, m 2 /s.
dw_T--Temperature dependence for diffusion coefficient.
a--Debye-Hückel ion size.
a2--exponent.
Visc--Viscosity exponent.
a3--Ionic strength exponent.
A_v_dif--Exponent for (viscosity_0/viscosity).
The diffusion coefficient is calculated as follows:
Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15)
ka = DH_B * a2 * I0.5/ (1 + a3)
av = (viscos_0/viscos)a_v_diff
ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka))
Dw = Dw * ff
Where T is temperature in Kelvin, DH_B is the Debye-Hückel B parameter,
I is ionic strength, viscos_0 is the viscosity of pure water at T, viscos is
the viscosity of the solution at T, DH_A is the Debye-Hückel A parameter,
and z is the charge on the species,the viscosity of the solution.
See Robinson and Stokes, 2002, Chpt 11 for examples.
The Dw and a_v_dif can be set in a USER_ program with
setdiff_c("name", Dw, a_v_dif), for example:
10 print setdiff_c("H+", 9.31e-9, 1).
The diffusion coefficient of H+ is handled differently with
Falkenhagen equations.
-----------------
May 3, 2024
-----------------
PHREEQC: The ionic strength correction is for electromigration calculations
(Appelo, 2017, CCR 101, 102). The correction is applied when the 6th parameter
option is set to true for -multi_D in TRANSPORT:
-multi_d true/false 1e-9 0.3 0.05 1.0 true/false # multicomponent diffusion
true/false, multicomponent diffusion is used,
default tracer diffusion coefficient (used in case -dw is not defined for a species),
porosity (por = 0.3),
limiting porosity (0.05) below which diffusion stops,
exponent n (1.0) used in calculating the effect of tortuosity on the
porewater diffusion coefficient Dp = Dw * por^n,
true/false: correct Dw for ionic strength (false by default).
-----------------
May 3, 2024
-----------------
Database: Added new database phreeqc_rates.dat. The database augments
phreeqc.dat with rate parameters from Palandri and Kharaka (2004),
Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019) (only
Albite and quartz), and Hermanska, Voigt, Marieni, Declercq,
and Oelkers (2023). Parameters are defined in data blocks
RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD, and RATE_PARAMETERS_HERMANSKA.
All minerals with rate parameters have been added in a PHASES
data block. Example RATES definitions using the different RATE_PARAMETERS_
parameters are provided for Albite and Quartz.
-----------------
April 27, 2024
-----------------
Databases: Added new keyword data block MEAN_GAMMAS. Each line
of the data block defines how to calculate the mean activity
coefficient for a salt with a series of pairs of
aqueous species and stoichiometric coefficient. Phreeqc.dat,
Amm.dat, pitzer.dat, and phreeqc_rates.dat have this data block.
MEAN_GAMMAS
MgCl2 Mg+2 1 Cl 2
A new Basic function MEANG will calculate mean activity coefficients
for salts listed in the MEAN_GAMMAS data block.
10 g_MgCl2 = MEANG("MgCl2")
-----------------
April 27, 2024
-----------------
PHREEQC: Added new keyword data blocks RATE_PARAMETERS_PK, RATE_PARAMETERS_SVD,
and RATE_PARAMETERS_HERMANSKA and Basic functions RATE_PK, RATE_SVD, and
RATE_HERMANSKA
RATE_PARAMETERS_PK
# Acid Neutral Base
# log K E n(H+) log K E log K E n(OH-)
# ======== ======== ======== ======== ======== ======== ======== ========
Quartz -30 0 0 -13.4 90.9 -30 0 0 # Table 4
# Acid Neutral P_CO2
# log K E n(H+) log K E log K E n(P_CO2) Table
# ======== ======== ======== ======== ======== ======== ======== ======== ========
calcite -0.3 14.4 1 -5.81 23.5 -3.48 35.4 1 33 # specify Table number for P_CO2^n(P_CO2)
# Acid and Fe+3 Neutral and O2 Base
# log K E n(H+) n(Fe+3) log K E n(O2) log K E n(OH-) Table
# ======== ======== ======== ======== ======== ======== ======== ======== ======== ======== ========
pyrite -7.52 56.9 -0.5 0.5 -4.55 56.9 0.5 -30 0 0 35 # specify Table number for Fe+3 and O2
Three rate equations from Palandri and Kharaka (2004) can be entered. Most minerals use
use the first form above with 8 parameters. Table 33 has a term for CO2 as in
the calcite example above; parameters from table 33 are identified with a 33 in the 9th
field following 8 parameters. Table 35 has additional terms and data from this table
is identified with 35 in field 11 following 10 rate parameters. The rates for the
the minerals listed in the data block can be calculated with the Basic function RATE_PK.
The calculated rate does not include factors for surface area or affinity.
10 rate = RATE_PK("Calcite")
RATE_PARAMETERS_SVD
# Table 4: E's Table 3: H+-reaction H2O-reaction CO2-reaction Organic_acids OH--reaction Table 5
# H+ H2O CO2 Org_acids OH- pkH nH yAl CAl xBC CBC pkH2O yAl CAl xBC CBC zSi CSi pkCO2 nCO2 pkOrg nOrg COrg pkOH- wOH- yAl CAl xBC CBC zSi CSi # Num Mineral Formula
# ====== ====== ====== ========= ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ===== ====== ====== ====== ====== ====== ====== ====== ====== ====== ====== ======= ======
Albite 3350 2500 1680 1200 3100 14.6 0.5 0.4 0.4 0.4 0.5 16.8 0.15 4 0.15 200 3 900 16.05 0.6 14.7 0.5 5 15.4 0.3 0.1 12 0.5 5 3 900 # 1.6 Albite NaAlSi3O8
Rate parameters from Sverdrup, Oelkers, Lampa, Belyazid, Kurz, and Akselsson (2019)
can be specified with the RATE_PARAMETERS_SVD data block. A total of 31 parameters
are entered for each mineral. The rates for minerals minerals listed in the data
block can be calculated with the Basic function RATE_SVD. The calculated rate does
not include factors for surface area or affinity.
10 rate = RATE_SVD("Albite")
RATE_PARAMETERS_HERMANSKA
# Acid mechanism Neutral mechanism Basic mechanism
# logk25 Aa Eaa n(H+) logk25 Ab Eab logk25 Ac Eac n(OH) # Formula
# ======== ========= ======== ======== ======== ========= ======== ======== ========= ======== ======== =========================================
# Amphiboles
Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 0 0 0 0
Rate parameters from Hermanska, Voigt, Marieni, Declercq, and Oelkers (2023) can
be specified with the RATE_PARAMETERS_HERMANSKA data block. A total of 11 parameters
are entered for each mineral. The rates for minerals listed in the data block can
be calculated with the Basic function RATE_HERMANSKA. The calculated rate does not
include factors for surface area or affinity.
10 rate = RATE_HERMANSKA("Anthophyllite")
-----------------
April 21, 2024
-----------------
PHREEQC: Added Basic functions GET$ and PUT$. They are are the same as
GET and PUT, except the first argument for PUT$ is a character string,
and GET$ returns a character string. You may use one or more indices as
needed to identify the value that is saved (PUT$) or retrieved (GET$).
PUT$("MgCl2", 1, 1, 1)
x$ = GET$(1, 1, 1)
-----------------
April 19, 2024
-----------------
DATABASE: Kinec.v2.dat is a new llnl.dat style database from the
CarbFix2 and GECO projects that is included in new distributions of
PHREEQC. This database contains the parameters for calculating mineral
dissolution rates for primary and secondary silicate minerals using the
equations and parameters reported by Hermanska et al. (2022, 2023)
and dissolution rates for other non-silicate mineral systems using the
equations and parameters reported by Oelkers and Addassi (2024, in
preparation).
-----------------
April 15, 2024
-----------------
PHREEQC: Fixed a memory error with iso.dat because it uses H3O+ instead of
H+. The SC variable was uninitialized in that situation.
DATABASES: Amm.dat, phreeqc.dat, and pitzer.dat were updated with
revisions to viscosity and specific conductance.
PhreeqcRM and IPhreeqc: Fixed bug with the temperature grid for llnl. Some
internal testing and list generators used the default temperature of 25C,
which caused an error if the temperature grid did not span 25C.
-----------------
March 25, 2024
-----------------
DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the
specific conductance can now be done with a Debye-Hückel-Onsager equation
that has both the electrophoretic and the relaxation term. (The standard
phreeqc calculation uses a simple electrophoretic term only.) For
individual ions, the equation can be multiplied with the viscosity ratio of
the solvent and the solution, and the ion-size a in the Debye-Hückel term
kappa_a can be made a function of the apparent molar volume of the ion. The
options are described and used in the databases. The additions extend the
applicability of the DHO equation to concentrations in the molar range,
reducing AARD (average of the absolute relative deviations) for SC and
transference numbers to less than 1% in many cases. For high KHCO3
concentrations, the SCs indicate the presence of a KHCO3 complex that was
added to phreeqc.dat and Amm.dat. The AARD's are 0.18 % for NaCl, 0.48 %
for KCl, 0.51 % for MgCl2 and 0.89 % for CaCl2. More example files are
available at http://hydrochemistry.eu.
PHREEQC Bug-fix: Option -density c[alculate] in SOLUTION_SPREAD was
corrected to give the iterated density of the solutions.
PHREEQC: A new option has been added. The viscosity of the EDL
layer on SURFACE(s) can now be calculated and will then be used to
modify the diffusion coefficients. It is set by adding c(alculate)
after viscosity, for example, "-donnan 1e-8 viscosity calc".
PHREEQC Bug-fix: Viscosity of the EDL layer on SURFACE(s), defined with, for
example, "-donnan 1e-8 viscosity 3", was omitted in Version 3.4.2. It is
now re-introduced in the calculations.
PHREEQC Bug-fix: Basic now returns the contributions to the specific conductance
(t_sc("H+")) and the viscosity (f_visc("H+")) only when the species is present
in the solution. In previous versions a dummy value was returned when the
species was predefined, but absent in the actual solution calculation.
PHREEQC Bug-fix: Limits for fugacity coefficients were set to be 0.01 < phi < 85 in
Peng-Robinson calculations. The limits were removed in version 3.7 (when calculating
H2S(g) solubilities). However, without the limits, all water turned into H2O(g) in some
cases and calculations failed.
----------------- -----------------
November 15, 2023 November 15, 2023
----------------- -----------------
@ -27,7 +317,7 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
----------------- -----------------
June 1, 2023 June 1, 2023
----------------- -----------------
Finalizing a Python version of PhreeqcRM that includes the BMI capabilities. PhreeqcRM: Finalizing a Python version of PhreeqcRM that includes the BMI capabilities.
Methods are documented in Python style and two test cases are available, one Methods are documented in Python style and two test cases are available, one
of which uses every Python method that is available. of which uses every Python method that is available.
@ -45,27 +335,26 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
viscosity of the solution when parameters are defined for the species with -viscosity. viscosity of the solution when parameters are defined for the species with -viscosity.
Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole Actually, it gives the contribution of the species to the B and D terms in the Jones-Dole
eqution, assuming that the A term is small. The fractional contribution can be negative, for eqution, assuming that the A term is small. The fractional contribution can be negative, for
example f_visc("K+") is usually smaller than zero. example f_visc("K+") is usually less than zero.
Bug-fix: High T/P water phi became too small. Now limit how small phi of water can be
so that gas phase has reasonable H2O(g).
Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the Bug-fix: When -Vm parameters of SOLUTION_SPECIES were read after -viscosity parameters, the
first viscosity parameter was set to 0. first viscosity parameter was set to 0.
Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)22- species in Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in
PHREEQC.dat, fitting the activities from pitzer.dat from 0 - 200 °C, and the solubilities of phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 °C, and the solubilities of
mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4
and new species Mg(SO4)22-). The parameters for calculating the apparent volume (-Vm) and the and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the
diffusion coefficients (-Dw) of the species were adapted using measured data of density and diffusion coefficients (-Dw) of the species were adapted using measured data of density and
conductance (SC). conductance (SC). Example files are available at http://hydrochemistry.eu
Removed the NaCO3- species in PHREEQC.dat since they are not necessary for the calculation of Removed the NaCO3- species in PHREEQC.dat since it is not necessary for the calculation of
the specific conductance (SC) and their origin is unknown. Defined parameters in the the specific conductance (SC) and its origin is unknown.
-analytical_expression, -gamma, -dw, -Vm and -viscosity for the NaHCO3 species in PHREEQC.dat,
using the data in Appelo, 2015, Appl. Geochem. 55, 62-71. (These data were used for defining Defined parameters in the -analytical_expression, -gamma, -dw, -Vm and -viscosity for
interaction parameters in pitzer.dat.) The parameters for the apparent volume (-Vm), the the NaHCO3 species in phreeqc.dat and Amm.dat, using the data in Appelo, 2015, Appl. Geochem.
diffusion coefficient (-Dw) and the viscosity of CO32- and HCO3- were adapted using measured 55, 62-71. (These data were used for defining interaction parameters in
pitzer.dat.) The parameters for the apparent volume (-Vm), the diffusion
coefficient (-Dw) and the viscosity of CO3-2 and HCO3- were adapted using measured
data of density, conductance and viscosity of binary solutions. data of density, conductance and viscosity of binary solutions.
The viscosity of the solution at P, T is now calculated and printed in the output file, and can The viscosity of the solution at P, T is now calculated and printed in the output file, and can
@ -79,14 +368,16 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the
temperature and pressure of the solution, mi is the molality of species i, made dimensionless temperature and pressure of the solution, mi is the molality of species i, made dimensionless
by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel
theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and
temperature effects. The coefficients are: temperature effects.
The coefficients are:
B = b0 + b1 exp(-b2 tC) B = b0 + b1 exp(-b2 tC)
where b0, b1, and b2 are coefficients, and tC is the temperature in ºC. The temperature is where b0, b1, and b2 are coefficients, and tC is the temperature in °C. The temperature is
limited to 200°C. limited to 200 °C.
fan = (2 - tan * Van / VCl-) fan = (2 - tan * Van / VCl-)
@ -99,7 +390,8 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
n = ((1 + fI)^d3 + ((zi^2 + zi) / 2 * mi)^d3 / (2 + fI) n = ((1 + fI)^d3 + ((zi^2 + zi) / 2 * mi)^d3 / (2 + fI)
where fI averages ionic strength effects and d3 is a parameter. where fI averages ionic strength effects and d3 is a coefficient.
The coefficients are fitted on measured viscosities of binary solutions and entered The coefficients are fitted on measured viscosities of binary solutions and entered
with item -viscosity under keyword SOLUTION_SPECIES, for example for H+: with item -viscosity under keyword SOLUTION_SPECIES, for example for H+:
@ -111,8 +403,10 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
When the solute concentrations are seawater-like or higher, the viscosity is different When the solute concentrations are seawater-like or higher, the viscosity is different
from pure water (see figure at). To obtain a valid model for natural waters with phreeqc.dat, from pure water (see figure at). To obtain a valid model for natural waters with phreeqc.dat,
the complexes of SO42- with the major cations were redefined, as noted above. the complexes of SO42- with the major cations were redefined, as noted above.
The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients of the species, and therefore the parameters for calculating the I and T dependency of the diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32- species. The A parameter in the Jones-Dole equation needs temperature dependent diffusion coefficients
Example files are in c:\phreeqc\viscosity. of the species, and therefore the parameters for calculating the I and T dependency of the
diffusion coefficients (-dw parameters of SOLUTION_SPECIES) were refitted for SO42- and CO32-
species. Example files are available at http://hydrochemistry.eu.
Implicit calculations with option -fix_current will now account for changing concentrations in Implicit calculations with option -fix_current will now account for changing concentrations in
the boundary solutions of the column. the boundary solutions of the column.
@ -138,18 +432,19 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@
It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc
and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))), and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))),
where viscos_0_25 is the viscosity of pure water at 25 °C, viscos_0_tc is the viscosity of pure where viscos_0_25 is the viscosity of pure water at 25 °C, viscos_0_tc is the viscosity of pure
water at the temperature of the solution. DH_A and DH_B are Debye-Hückel parameters, water at the temperature of the solution. DH_A and DH_B are Debye-Hückel parameters,
retrievable with PHREEQC Basic. retrievable with PHREEQC Basic.
The temperature correction is always applied in multicomponent, diffusive transport and for The temperature correction is always applied in multicomponent, diffusive transport and for
calculating the viscosity. calculating the viscosity.
The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102). The correction is applied when the option is set true in TRANSPORT, item -multi_D: The ionic strength correction is for electromigration calculations (Appelo, 2017, CCR 101, 102).
The correction is applied when the option is set true in TRANSPORT, item -multi_D:
-multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion -multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion
# true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in # true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in
case -dw is not defined for a species), porosity (por = 0.3), limiting porosity (0.05) below case -dw is not defined for a species), porosity (por = 0.3), limiting porosity (0.05) below
which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient
Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default).
@ -558,9 +853,9 @@ DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression
Delta H is at reaction temperature, otherwise Delta H is at reaction temperature, otherwise
Delta H at 25C. Delta H at 25C.
DH_A0(Na+") Debye-Huckel species-specific ion size parameter. DH_A0(Na+") Debye-Hückel species-specific ion size parameter.
DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient.
EOL_NOTAB$ Omits the tab that is normally printed after EOL$. EOL_NOTAB$ Omits the tab that is normally printed after EOL$.
@ -588,8 +883,8 @@ type$ , moles, 1) 0 sorted by 5th argument, 1, sorted by 3rd a
March 10, 2021 March 10, 2021
------------- -------------
PHREEQC: New Basic functions return (1) delta H of species, PHREEQC: New Basic functions return (1) delta H of species,
(2) delta H of a phase, (3) Debye Huckel a0 (species-specific (2) delta H of a phase, (3) Debye Hückel a0 (species-specific
ion size), and (4) Debye Huckel bdot (species-specific ion ion size), and (4) Debye Hückel bdot (species-specific ion
strength coefficient). strength coefficient).
DELTA_H_PHASE("Calcite") Delta H in KJ/mol. If an analytic expression exists, DELTA_H_PHASE("Calcite") Delta H in KJ/mol. If an analytic expression exists,
@ -600,9 +895,9 @@ DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression exists
Delta H is at reaction temperature, otherwise Delta H is at reaction temperature, otherwise
Delta H at 25C. Delta H at 25C.
DH_A0(Na+") Debye-Huckel species-specific ion size parameter. DH_A0(Na+") Debye-Hückel species-specific ion size parameter.
DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient.
------------- -------------
March 10, 2021 March 10, 2021
@ -622,8 +917,8 @@ DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient.
Busenberg (1982) used in pitzer.dat. Busenberg (1982) used in pitzer.dat.
Modified the -analytical_expression for dolomite in Modified the -analytical_expression for dolomite in
phreeqc.dat and pitzer.dat, using data at 25°C from Hemingway phreeqc.dat and pitzer.dat, using data at 25 °C from Hemingway
and Robie (1994) and 50-175°C from Bénézeth et al. (2018), GCA and Robie (1994) and 50-175 °C from Bénézeth et al. (2018), GCA
224, 262-275. 224, 262-275.
------------- -------------
@ -941,11 +1236,11 @@ Version 3.6.1: January 7, 2020
solution 0: MIX 0; 6 0. solution 0: MIX 0; 6 0.
-- Thermal diffusion with the stagnant cells will be calculated when -- Thermal diffusion with the stagnant cells will be calculated when
temperatures differ by more than 0.1 oC. Multicomponent diffusion temperatures differ by more than 0.1 °C. Multicomponent diffusion
coefficients decrease with the viscosity of the solution, markedly coefficients decrease with the viscosity of the solution, markedly
affecting the results. File ex12b.phr in c:\phreeqc\exmpls compares affecting the results. File ex12b.phr in c:\phreeqc\exmpls compares
traditional and multicomponent diffusive transport of heat and solutes traditional and multicomponent diffusive transport of heat and solutes
with temperatures changing from 0 to 25 oC. with temperatures changing from 0 to 25 °C.
TRANSPORT TRANSPORT
-implicit false/true 1 -30 -implicit false/true 1 -30
@ -1485,7 +1780,7 @@ Version 3.6.1: January 7, 2020
Eliminated prints of Total Carbon and Total CO2 in Eliminated prints of Total Carbon and Total CO2 in
"Description of solution" when values are zero. "Description of solution" when values are zero.
Pring and punch of cells in transport calculations with Print and punch of cells in transport calculations with
stagnant zones follows the order of the cell numbers. stagnant zones follows the order of the cell numbers.
Enabled multicomponent diffusion among boundary and stagnant Enabled multicomponent diffusion among boundary and stagnant
@ -1569,7 +1864,7 @@ Version 3.4.0: November 9, 2017 (svn 12927)
where the first number is the diffusion coeficient at 25 C, and the second number is a damping where the first number is the diffusion coeficient at 25 C, and the second number is a damping
factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka, factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka,
1997, Ind. Chem. Eng. Res. 36, 1932–1943: 1997, Ind. Chem. Eng. Res. 36, 1932-1943:
Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos). Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos).
@ -1817,7 +2112,7 @@ Version 3.3.8: September 13, 2016 (svn 11728)
This function identifies all of the kinetic reactants in the current KINETICS definition This function identifies all of the kinetic reactants in the current KINETICS definition
and returns the sum of moles of all kinetic reactants. Count is number of kinetic and returns the sum of moles of all kinetic reactants. Count is number of kinetic
reactants. Name$ contains the kinetic reactant names. Type$ is “kin”. Moles contains the reactants. Name$ contains the kinetic reactant names. Type$ is "kin". Moles contains the
moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be
determined by using a reaction name from Name$ as the first argument of the determined by using a reaction name from Name$ as the first argument of the
KINETICS_FORMULA$ Basic function. KINETICS_FORMULA$ Basic function.
@ -3028,11 +3323,11 @@ Version 3.0.0: February 1, 2013
reactions, the nonideal gas formulation of Peng and reactions, the nonideal gas formulation of Peng and
Robinson, and charting. All features of PHREEQC Robinson, and charting. All features of PHREEQC
Version 3 are documented in U.S. Geological Survey Version 3 are documented in U.S. Geological Survey
Techniques and Methods 6-A43, “Description of input Techniques and Methods 6-A43, "Description of input
and examples for PHREEQC Version 3--A computer and examples for PHREEQC Version 3--A computer
program for speciation, batch-reaction, one- program for speciation, batch-reaction, one-
dimensional transport, and inverse geochemical dimensional transport, and inverse geochemical
calculations”, available at calculations", available at
http://pubs.usgs.gov/tm/06/a43/. Features not http://pubs.usgs.gov/tm/06/a43/. Features not
previously documented include Pitzer and SIT aqueous previously documented include Pitzer and SIT aqueous
models, CD-MUSIC surface complexation, isotopic models, CD-MUSIC surface complexation, isotopic
@ -3957,9 +4252,9 @@ Version 2.17.0: February 25, 2010
Changed the calculation of Specific Conductance (SC, uS/cm) Changed the calculation of Specific Conductance (SC, uS/cm)
to be for the actual temperature of the SOLUTION (in output to be for the actual temperature of the SOLUTION (in output
and in BASIC function SC). and in BASIC function SC).
Previous versions calculated SC for 25 oC, whereas the Previous versions calculated SC for 25 °C, whereas the
complexation model is done at the actual temperature. complexation model is done at the actual temperature.
To obtain SC at 25 oC, use keyword REACTION_TEMPERATURE, To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE,
for example: for example:
SOLUTION 1; K 1; Cl 1; -temp 99 SOLUTION 1; K 1; Cl 1; -temp 99
@ -4059,12 +4354,12 @@ Version 2.17.0: February 25, 2010
log(K) of an exchange-half reaction depends on the equivalent log(K) of an exchange-half reaction depends on the equivalent
fraction on the exchanger: fraction on the exchanger:
log(K) = log_k + a_f * (1 - ß_i) log(K) = log_k + a_f * (1 - x_i)
where log_k is the log of the equilibrium constant when all the where log_k is the log of the equilibrium constant when all the
sites are occupied by ion i, sites are occupied by ion i,
a_f is an empirical coefficient, and a_f is an empirical coefficient, and
ß_i is the equivalent fraction of i. x_i is the equivalent fraction of i.
a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ
Debye-Hueckel parameters. Debye-Hueckel parameters.
@ -4075,7 +4370,7 @@ Version 2.17.0: February 25, 2010
-gamma 4.0 0.075 0.50 -gamma 4.0 0.075 0.50
The association constant for NaX becomes: The association constant for NaX becomes:
log(K) = -0.5 + 0.50 * (1 - ß_Na) log(K) = -0.5 + 0.50 * (1 - x_Na)
-------- --------
svn 3453 svn 3453
@ -4163,7 +4458,7 @@ Version 2.17.0: February 25, 2010
phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I
where phi(i,inf) is the apparent molar volume of species i at where phi(i,inf) is the apparent molar volume of species i at
infinite dilution, s(t) is the Debije-Huckel limiting slope, beta(i) infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i)
is an empirical constant, and I is the ionic strength. is an empirical constant, and I is the ionic strength.
s(t) is calculated as a function of temperature. Parameterizations of s(t) is calculated as a function of temperature. Parameterizations of
@ -5262,7 +5557,7 @@ LLNL_AQUEOUS_MODEL_PARAMETERS--New keyword data block
Added new keyword to make aqueous model similar to Added new keyword to make aqueous model similar to
EQ3/6 and Geochemists Workbench when using EQ3/6 and Geochemists Workbench when using
llnl.dat as the database file. Values llnl.dat as the database file. Values
of Debye-Huckel a and b and bdot (ionic strength of Debye-Hückel a and b and bdot (ionic strength
coefficient) are read at fixed temperatures. coefficient) are read at fixed temperatures.
Linear interpolation occurs between temperatures. Linear interpolation occurs between temperatures.
@ -6783,7 +7078,7 @@ Version 2.3: Date: Tue January 2, 2001
Added new keyword to make aqueous model similar to Added new keyword to make aqueous model similar to
LLNL and Geochemists Workbench when using LLNL and Geochemists Workbench when using
llnl.dat as the database file. Values llnl.dat as the database file. Values
of Debye-Huckel a and b and bdot (ionic strength of Debye-Hückel a and b and bdot (ionic strength
coefficient) are read at fixed temperatures. coefficient) are read at fixed temperatures.
Linear interpolation occurs between temperatures. Linear interpolation occurs between temperatures.

317
phreeqc3-examples/ex1.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -111,7 +112,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
N(-3) 1.724e-06 1.724e-06 N(-3) 1.724e-06 1.724e-06
N(5) 4.847e-06 4.847e-06 N(5) 4.847e-06 4.847e-06
Na 4.854e-01 4.854e-01 Na 4.854e-01 4.854e-01
O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g) O(0) 4.381e-04 4.381e-04 Equilibrium with O2(g)
S(6) 2.926e-02 2.926e-02 S(6) 2.926e-02 2.926e-02
Si 7.382e-05 7.382e-05 Si 7.382e-05 7.382e-05
U 1.437e-08 1.437e-08 U 1.437e-08 1.437e-08
@ -120,15 +121,15 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52731 Specific Conductance (µS/cm, 25°C) = 52856
Density (g/cm³) = 1.02327 Density (g/cm³) = 1.02328
Volume (L) = 1.01279 Volume (L) = 1.01278
Viscosity (mPa s) = 0.95702 Viscosity (mPa s) = 0.96029
Activity of water = 0.981 Activity of water = 0.981
Ionic strength (mol/kgw) = 6.741e-01 Ionic strength (mol/kgw) = 6.704e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.239e-03 Total carbon (mol/kg) = 2.238e-03
Total CO2 (mol/kg) = 2.239e-03 Total CO2 (mol/kg) = 2.238e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.936e-04 Electrical balance (eq) = 7.936e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
@ -140,7 +141,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
Redox couple pe Eh (volts) Redox couple pe Eh (volts)
N(-3)/N(5) 4.6754 0.2766 N(-3)/N(5) 4.6747 0.2765
O(-2)/O(0) 12.4061 0.7339 O(-2)/O(0) 12.4061 0.7339
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
@ -148,182 +149,184 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07
C(4) 2.239e-03 C(4) 2.238e-03
HCO3- 1.572e-03 1.062e-03 -2.804 -2.974 -0.170 26.61 HCO3- 1.541e-03 1.041e-03 -2.812 -2.983 -0.170 25.99
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 CO3-2 3.888e-05 8.103e-06 -4.410 -5.091 -0.681 -0.52
CO3-2 3.972e-05 8.263e-06 -4.401 -5.083 -0.682 -0.40 CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43 CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43
UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03
UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0)
MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0)
MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0)
UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0)
(CO2)2 3.382e-12 3.949e-12 -11.471 -11.403 0.067 68.87 UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0)
FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) (CO2)2 3.254e-12 3.797e-12 -11.488 -11.421 0.067 68.87
FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0)
FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0)
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70 Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0) CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0)
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79
HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0) HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0)
MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.471e-19 Fe(2) 6.342e-19
Fe+2 4.889e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71 Fe+2 4.879e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72
FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97
FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0)
FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0)
FeOH+ 8.696e-21 5.768e-21 -20.061 -20.239 -0.178 (0) FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.098 0.067 (0) Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0)
Fe(OH)3- 7.282e-26 4.830e-26 -25.138 -25.316 -0.178 (0) Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
Fe(3) 3.711e-08 Fe(3) 3.711e-08
Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.113e-09 4.804e-09 -8.148 -8.318 -0.170 (0) Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0)
Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0) Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0)
FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0) FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0)
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.430e-19 2.727e-20 -18.465 -19.564 -1.100 (0) Fe+3 3.421e-19 2.725e-20 -18.466 -19.565 -1.099 (0)
Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.362e-24 2.210e-26 -23.627 -25.656 -2.029 (0) Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0)
FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
Fe3(OH)4+5 1.055e-29 7.127e-33 -28.977 -32.147 -3.170 (0) Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61
K 1.058e-02 K 1.058e-02
K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66 K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41 Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0) MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0)
Mn(2) 3.773e-09 Mn(2) 3.773e-09
Mn+2 2.095e-09 4.803e-10 -8.679 -9.318 -0.640 -16.36 Mn+2 2.125e-09 4.877e-10 -8.673 -9.312 -0.639 -16.37
MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79
MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0)
MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54
MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89
MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0)
MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78
MnOH+ 3.029e-12 2.009e-12 -11.519 -11.697 -0.178 (0) MnOH+ 3.075e-12 2.040e-12 -11.512 -11.690 -0.178 (0)
Mn(OH)3- 4.946e-20 3.281e-20 -19.306 -19.484 -0.178 (0) Mn(OH)3- 5.021e-20 3.332e-20 -19.299 -19.477 -0.178 (0)
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04
Mn(3) 5.274e-26 Mn(3) 5.345e-26
Mn+3 5.274e-26 4.193e-27 -25.278 -26.377 -1.100 (0) Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0)
N(-3) 1.724e-06 N(-3) 1.724e-06
NH4+ 1.597e-06 8.981e-07 -5.797 -6.047 -0.250 18.44 NH4+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48
NH3 7.272e-08 8.494e-08 -7.138 -7.071 0.067 24.42 NH3 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42
NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66
N(5) 4.847e-06 N(5) 4.847e-06
NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29 NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04
Na 4.854e-01 Na 4.854e-01
Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50 Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0) NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0)
O(0) 4.377e-04 O(0) 4.381e-04
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40 O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77 NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66
HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96 HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97
FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
Si 7.382e-05 Si 7.382e-05
H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08 H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
U(4) 9.204e-22 U(4) 9.706e-22
U(OH)5- 9.202e-22 6.872e-22 -21.036 -21.163 -0.127 (0) U(OH)5- 9.704e-22 7.243e-22 -21.013 -21.140 -0.127 (0)
U(OH)4 1.470e-25 1.716e-25 -24.833 -24.765 0.067 (0) U(OH)4 1.550e-25 1.809e-25 -24.810 -24.743 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.044 -49.073 -2.029 (0) U+4 0.000e+00 0.000e+00 -47.018 -49.051 -2.032 (0)
U(5) 1.445e-18 U(5) 1.521e-18
UO2+ 1.445e-18 1.079e-18 -17.840 -17.967 -0.127 (0) UO2+ 1.521e-18 1.135e-18 -17.818 -17.945 -0.127 (0)
U(6) 1.437e-08 U(6) 1.437e-08
UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0)
UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0)
UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0)
UO2OH+ 3.018e-14 2.254e-14 -13.520 -13.647 -0.127 (0) UO2OH+ 3.172e-14 2.368e-14 -13.499 -13.626 -0.127 (0)
UO2+2 2.696e-16 8.384e-17 -15.569 -16.077 -0.507 (0) UO2+2 2.837e-16 8.807e-17 -15.547 -16.055 -0.508 (0)
(UO2)2(OH)2+2 1.416e-21 4.405e-22 -20.849 -21.356 -0.507 (0) (UO2)2(OH)2+2 1.566e-21 4.860e-22 -20.805 -21.313 -0.508 (0)
(UO2)3(OH)5+ 2.059e-23 1.538e-23 -22.686 -22.813 -0.127 (0) (UO2)3(OH)5+ 2.388e-23 1.782e-23 -22.622 -22.749 -0.127 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.96 -5.24 -4.28 CaSO4 Anhydrite -1.09 -5.37 -4.28 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3 Aragonite 0.64 -7.69 -8.34 CaCO3
Arcanite -5.12 -7.00 -1.88 K2SO4 Arcanite -5.26 -7.14 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3 Calcite 0.79 -7.69 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2 Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4 Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.83 -1.47 CO2 CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2 Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2
Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2 H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl Halite -2.49 -0.92 1.57 NaCl
Hausmannite 1.55 62.58 61.03 Mn3O4 Hausmannite 1.57 62.60 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3 Hematite 14.17 10.17 -4.01 Fe2O3
Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O
Jarosite-K -7.65 -16.86 -9.21 KFe3(SO4)2(OH)6 Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.33 -4.49 -1.16 MgSO4:H2O Kieserite -3.45 -4.62 -1.16 MgSO4:H2O
Manganite 2.39 27.73 25.34 MnOOH Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.42 -21.63 -2.21 FeSO4:7H2O Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O
Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
NH3(g) -8.87 -7.07 1.80 NH3 NH3(g) -8.86 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.10 7.10 15.20 Mn(OH)2 Pyrochroite -8.09 7.11 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O Pyrolusite 6.97 48.35 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2 Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.27 -14.40 -11.13 MnCO3 Rhodochrosite -3.27 -14.40 -11.13 MnCO3
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.14 -24.03 -10.89 FeCO3 Siderite -13.15 -24.04 -10.89 FeCO3
SiO2(a) -1.35 -4.07 -2.71 SiO2 SiO2(a) -1.36 -4.07 -2.71 SiO2
Sylvite -3.53 -2.63 0.90 KCl Sylvite -3.54 -2.64 0.90 KCl
Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2 Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2
Thenardite -3.25 -3.56 -0.30 Na2SO4 Thenardite -3.41 -3.71 -0.30 Na2SO4
Uraninite -12.72 -16.21 -3.49 UO2 Uraninite -12.70 -16.19 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -59,16 +60,16 @@ Initial solution 0. CaCl2
pH = 6.995 Charge balance pH = 6.995 Charge balance
pe = 13.632 Equilibrium with O2(g) pe = 13.632 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 152 Specific Conductance (µS/cm, 25°C) = 155
Density (g/cm³) = 0.99710 Density (g/cm³) = 0.99710
Volume (L) = 1.00298 Volume (L) = 1.00298
Viscosity (mPa s) = 0.89067 Viscosity (mPa s) = 0.89067
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.800e-03 Ionic strength (mol/kgw) = 1.800e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.687e-21 Total alkalinity (eq/kg) = -1.854e-20
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 4.260e-18 Electrical balance (eq) = 2.979e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4 Iterations = 4
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -125,9 +126,9 @@ Initial solution 1. Initial solution for column
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.200e-03 Ionic strength (mol/kgw) = 1.200e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.247e-19 Total alkalinity (eq/kg) = -1.017e-18
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -9.243e-17 Electrical balance (eq) = -9.088e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 (7 overall) Iterations = 3 (7 overall)
Total H = 1.110124e+02 Total H = 1.110124e+02

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@ -7,96 +7,96 @@
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73 6.668225222763e-05 1.197519877322e-03 1.024937206780e-03 5.419027048699e-05 1.837500000000e+00 73 6.668225222783e-05 1.197519877322e-03 1.024937206784e-03 5.419027048444e-05 1.837500000000e+00
74 5.053198367588e-05 1.197971659937e-03 7.350507107017e-04 2.072086528056e-04 1.862500000000e+00 74 5.053198367604e-05 1.197971659937e-03 7.350507107061e-04 2.072086528030e-04 1.862500000000e+00
75 3.879701357384e-05 1.198343349753e-03 5.356918142740e-04 3.127555860725e-04 1.887500000000e+00 75 3.879701357395e-05 1.198343349753e-03 5.356918142768e-04 3.127555860708e-04 1.887500000000e+00
76 3.007678322714e-05 1.198648658204e-03 4.021188008075e-04 3.839022079803e-04 1.912500000000e+00 76 3.007678322722e-05 1.198648658204e-03 4.021188008094e-04 3.839022079790e-04 1.912500000000e+00
77 2.344463549477e-05 1.198899057198e-03 3.068522371398e-04 4.348515636811e-04 1.937500000000e+00 77 2.344463549483e-05 1.198899057198e-03 3.068522371412e-04 4.348515636801e-04 1.937500000000e+00
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80 1.130287552752e-05 1.199408780438e-03 1.435541337147e-04 5.225714953785e-04 2.012500000000e+00 80 1.130287552755e-05 1.199408780437e-03 1.435541337153e-04 5.225714953778e-04 2.012500000000e+00
81 8.894854154079e-06 1.199520488471e-03 1.125953626074e-04 5.392548916190e-04 2.037500000000e+00 81 8.894854154099e-06 1.199520488471e-03 1.125953626079e-04 5.392548916185e-04 2.037500000000e+00
82 7.008145850795e-06 1.199611487223e-03 8.861328635320e-05 5.521892838979e-04 2.062500000000e+00 82 7.008145850810e-06 1.199611487223e-03 8.861328635354e-05 5.521892838974e-04 2.062500000000e+00
83 5.526939767874e-06 1.199685527006e-03 6.993373977280e-05 5.622696602297e-04 2.087500000000e+00 83 5.526939767886e-06 1.199685527005e-03 6.993373977306e-05 5.622696602292e-04 2.087500000000e+00
84 4.362237388662e-06 1.199745698858e-03 5.532050326723e-05 5.701586296722e-04 2.112500000000e+00 84 4.362237388672e-06 1.199745698858e-03 5.532050326743e-05 5.701586296717e-04 2.112500000000e+00
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91 8.435890597760e-07 1.199943859609e-03 1.119149963190e-05 5.939824556553e-04 2.287500000000e+00 91 8.435890597776e-07 1.199943859609e-03 1.119149963194e-05 5.939824556550e-04 2.287500000000e+00
92 6.678659094751e-07 1.199954896813e-03 8.944331673348e-06 5.951939012097e-04 2.312500000000e+00 92 6.678659094764e-07 1.199954896813e-03 8.944331673377e-06 5.951939012093e-04 2.312500000000e+00
93 5.288312745980e-07 1.199963789378e-03 7.153523668271e-06 5.961588225295e-04 2.337500000000e+00 93 5.288312745990e-07 1.199963789378e-03 7.153523668295e-06 5.961588225292e-04 2.337500000000e+00
94 4.187957414419e-07 1.199970948302e-03 5.724978921438e-06 5.969281126694e-04 2.362500000000e+00 94 4.187957414427e-07 1.199970948301e-03 5.724978921457e-06 5.969281126691e-04 2.362500000000e+00
95 3.316912256402e-07 1.199976707113e-03 4.584400974699e-06 5.975419539006e-04 2.387500000000e+00 95 3.316912256408e-07 1.199976707113e-03 4.584400974714e-06 5.975419539002e-04 2.387500000000e+00
96 2.627259549752e-07 1.199981336185e-03 3.673012861550e-06 5.980321305924e-04 2.412500000000e+00 96 2.627259549757e-07 1.199981336185e-03 3.673012861562e-06 5.980321305921e-04 2.412500000000e+00
97 2.081138874130e-07 1.199985054463e-03 2.944235324396e-06 5.984238253947e-04 2.437500000000e+00 97 2.081138874134e-07 1.199985054462e-03 2.944235324406e-06 5.984238253944e-04 2.437500000000e+00
98 1.648621779962e-07 1.199988039067e-03 2.361099157045e-06 5.987370193330e-04 2.462500000000e+00 98 1.648621779965e-07 1.199988039067e-03 2.361099157053e-06 5.987370193327e-04 2.462500000000e+00
99 1.306040218714e-07 1.199990433149e-03 1.894222604006e-06 5.989875866876e-04 2.487500000000e+00 99 1.306040218716e-07 1.199990433149e-03 1.894222604012e-06 5.989875866872e-04 2.487500000000e+00
100 1.034670378744e-07 1.199992352295e-03 1.520225735969e-06 5.991881536136e-04 2.512500000000e+00 100 1.034670378746e-07 1.199992352295e-03 1.520225735974e-06 5.991881536132e-04 2.512500000000e+00

1
phreeqc3-examples/ex12.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------

124
phreeqc3-examples/ex12.sel
View File

@ -2,7 +2,7 @@
-99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
-99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
-99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -99 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.166666 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.499999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.499999 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
@ -63,64 +63,64 @@
19.1666 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.1666 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
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0.499999 1.732877881413e+01 1.732819001088e+01 6.671809981450e+00 2.011807085413e+01 0.499999 1.732877881413e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01
0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430459e+01 1.760856603205e+01 0.833333 1.328084086748e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01
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1.5 6.876991640216e+00 6.875215357914e+00 1.712478462909e+01 1.296595961052e+01 1.5 6.876991640216e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01
1.83333 4.633455928133e+00 4.631602980060e+00 1.936839700748e+01 1.089879733963e+01 1.83333 4.633455928133e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01
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3.5 3.237709470080e-01 3.232490525631e-01 2.367675094204e+01 3.667800399955e+00 3.5 3.237709470080e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00
3.83333 1.655104664086e-01 1.651896628001e-01 2.383481033299e+01 2.816701882845e+00 3.83333 1.655104664086e-01 1.651896628001e-01 2.383481033299e+01 2.816701882844e+00
4.16666 8.080257204240e-02 8.061777229747e-02 2.391938222449e+01 2.128773573946e+00 4.16666 8.080257204240e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00
4.5 3.768568646672e-02 3.758557520673e-02 2.396241442239e+01 1.582986272154e+00 4.5 3.768568646672e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00
4.83333 1.679767756894e-02 1.674652868457e-02 2.398325346955e+01 1.157966472263e+00 4.83333 1.679767756894e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00
5.16666 7.158752063679e-03 7.134045500772e-03 2.399286595323e+01 8.331126368302e-01 5.16666 7.158752063679e-03 7.134045500782e-03 2.399286595322e+01 8.331126368298e-01
5.49999 2.918449214332e-03 2.907143229950e-03 2.399709285587e+01 5.894176946330e-01 5.49999 2.918449214332e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01
5.83333 1.138722696040e-03 1.133812460283e-03 2.399886618691e+01 4.099979928623e-01 5.83333 1.138722696040e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01
6.16666 4.254688736287e-04 4.234417524586e-04 2.399957655782e+01 2.803568840130e-01 6.16666 4.254688736287e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01
6.49999 1.523139982618e-04 1.515173752174e-04 2.399984848234e+01 1.884293356575e-01 6.49999 1.523139982618e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01
6.83333 5.227267557720e-05 5.197429168621e-05 2.399994802552e+01 1.244625136586e-01 6.83333 5.227267557720e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01
7.16666 1.720732480116e-05 1.710067686707e-05 2.399998289920e+01 8.078763518550e-02 7.16666 1.720732480116e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02
7.49999 5.436192373459e-06 5.399780020750e-06 2.399999460014e+01 5.153271367857e-02 7.49999 5.436192373459e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02
7.83333 1.649130959657e-06 1.637243353855e-06 2.399999836271e+01 3.231654723820e-02 7.83333 1.649130959657e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02
8.16666 4.806491381349e-07 4.769347036536e-07 2.399999952304e+01 1.995365519989e-02 8.16666 4.806491381349e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02
8.49999 1.346725366297e-07 1.335606226395e-07 2.399999986642e+01 1.218958904341e-02 8.49999 1.346725366297e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02
8.83332 3.634765898121e-08 3.602792250425e-08 2.399999996396e+01 7.477287156792e-03 8.83332 3.634765898121e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03
9.16666 9.688623034758e-09 9.597781456181e-09 2.399999999040e+01 4.798487471579e-03 9.16666 9.688623034758e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03
9.49999 3.521368975345e-09 3.486221174492e-09 2.399999999651e+01 3.529761278079e-03 9.49999 3.521368975345e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03
9.83332 5.266906600210e-09 5.215747970469e-09 2.399999999478e+01 3.350250042338e-03 9.83332 5.266906600210e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03
10.1667 1.826871464229e-08 1.810246493771e-08 2.399999998189e+01 4.187235209478e-03 10.1667 1.826871464229e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03
10.5 6.734356349056e-08 6.676736728834e-08 2.399999993323e+01 6.195716015130e-03 10.5 6.734356349056e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03
10.8333 2.402639314420e-07 2.383343475330e-07 2.399999976165e+01 9.768664014259e-03 10.8333 2.402639314420e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03
11.1667 8.242843018529e-07 8.180891310089e-07 2.399999918189e+01 1.557505013667e-02 11.1667 8.242843018529e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02
11.5 2.716922549622e-06 2.697877300180e-06 2.399999730209e+01 2.462264894765e-02 11.5 2.716922549622e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02
11.8333 8.598959192629e-06 8.542946913497e-06 2.399999145700e+01 3.834165440595e-02 11.8333 8.598959192629e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02
12.1667 2.611819663843e-05 2.596074280449e-05 2.399997403917e+01 5.868305693760e-02 12.1667 2.611819663843e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02
12.5 7.608967015818e-05 7.566701745603e-05 2.399992433285e+01 8.822247450201e-02 12.5 7.608967015818e-05 7.566701745618e-05 2.399992433285e+01 8.822247450200e-02
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13.5 1.456506511045e-03 1.450373187820e-03 2.399854962640e+01 2.689568433456e-01 13.5 1.456506511045e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01
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14.1667 8.372702446682e-03 8.344318209107e-03 2.399165568100e+01 5.167554989993e-01 14.1667 8.372702446682e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01
14.5 1.876668623423e-02 1.871028306260e-02 2.398128971588e+01 6.972801618698e-01 14.5 1.876668623423e-02 1.871028306261e-02 2.398128971588e+01 6.972801618698e-01
14.8333 4.018855158439e-02 4.008246069530e-02 2.395991753791e+01 9.242091443387e-01 14.8333 4.018855158439e-02 4.008246069532e-02 2.395991753791e+01 9.242091443386e-01
15.1667 8.218587185627e-02 8.199729506176e-02 2.391800270314e+01 1.203352315083e+00 15.1667 8.218587185627e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00
15.5 1.604262488969e-01 1.601100284715e-01 2.383988996926e+01 1.539191520809e+00 15.5 1.604262488969e-01 1.601100284715e-01 2.383988996925e+01 1.539191520808e+00
15.8333 2.987859018573e-01 2.982865097096e-01 2.370171348749e+01 1.934133647612e+00 15.8333 2.987859018573e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00
16.1667 5.307585250720e-01 5.300169112942e-01 2.346998308535e+01 2.387754908519e+00 16.1667 5.307585250720e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00
16.5 8.989956902916e-01 8.979611508073e-01 2.310203884528e+01 2.896121734266e+00 16.5 8.989956902916e-01 8.979611508074e-01 2.310203884528e+01 2.896121734265e+00
16.8333 1.451582042996e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00 16.8333 1.451582042996e+00 1.450226361452e+00 2.254977363414e+01 3.451285434101e+00
17.1666 2.233972730862e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00 17.1666 2.233972730862e+00 2.232300602876e+00 2.176769939234e+01 4.041047732561e+00
17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00 17.5 3.276610346604e+00 3.274658958333e+00 2.072534103671e+01 4.649079608377e+00
17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00 17.8333 4.580032365347e+00 4.577856581120e+00 1.942214341402e+01 5.255445898756e+00
18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888776e+01 5.837544906627e+00 18.1666 6.101263069883e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00
18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572386e+00 18.5 7.746550873541e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00
18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00 18.8333 9.375124349924e+00 9.372456106636e+00 1.462754389061e+01 6.833351769770e+00
19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00 19.1666 1.081616435699e+01 1.081332243663e+01 1.318667756164e+01 7.201577340318e+00
19.5 1.189711477283e+01 1.189411416971e+01 1.210588582944e+01 7.457984760712e+00 19.5 1.189711477283e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00
19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00 19.8333 1.247718192302e+01 1.247408415261e+01 1.152591584704e+01 7.589581188889e+00

1
phreeqc3-examples/ex12a.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------

90
phreeqc3-examples/ex12a.sel
View File

@ -1,5 +1,5 @@
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
@ -20,17 +20,17 @@
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000001e+01 0.000000000000e+00 2.400000000001e+01 -2.401100845928e-11 -2.401057130896e-11 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11
0.5 1.686181418415e+01 1.686133609178e+01 7.138663899854e+00 2.011377529319e+01 4.381717848272e-06 5.068336357383e-04 0.5 1.686181418415e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04
1.5 6.421492325960e+00 6.419558988193e+00 1.758044099841e+01 1.294968671941e+01 1.730376475858e-05 5.127073405275e-04 1.5 6.421492325960e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04
2.5 1.759908541854e+00 1.758534659760e+00 2.224146533044e+01 7.342808261289e+00 3.561257293223e-05 9.186006160917e-05 2.5 1.759908541854e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161037e-05
3.5 3.571924631562e-01 3.567054178267e-01 2.364329457694e+01 3.623408283677e+00 4.959925524357e-05 -3.682506955372e-05 3.5 3.571924631562e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05
4.5 5.490209781371e-02 5.479279662420e-02 2.394520720114e+01 1.538555967128e+00 5.006313596798e-05 -1.968447681420e-05 4.5 5.490209781371e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05
5.5 6.484238380348e-03 6.467124487003e-03 2.399353287476e+01 5.556625533108e-01 3.820767165765e-05 -4.051252484619e-06 5.5 6.484238380348e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06
6.5 5.926340095484e-04 5.906785140034e-04 2.399940932133e+01 1.684990632467e-01 2.262672987214e-05 -4.873052767781e-07 6.5 5.926340095484e-04 5.906785140029e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07
7.5 4.190926756604e-05 4.174299654829e-05 2.399995825704e+01 4.224784404202e-02 1.054699173426e-05 -3.900783491554e-08 7.5 4.190926756604e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08
8.5 2.276345750780e-06 2.265781717013e-06 2.399999773430e+01 8.664946370890e-03 3.823149392512e-06 -2.221207693064e-09 8.5 2.276345750780e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09
9.5 1.396593677778e-07 1.389123928276e-07 2.399999986118e+01 2.055609847092e-03 9.5 1.396593677778e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03
10.5 1.138869021831e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03 10.5 1.138869021831e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03
11.5 2.090811414205e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02 11.5 2.090811414205e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02
12.5 2.951795282278e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02 12.5 2.951795282278e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02
@ -101,44 +101,44 @@
19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305916e+01 2.173403386064e+01 2.265966136453e+00 2.269804666232e+01 0.166667 2.173421305916e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01
0.5 1.732877230198e+01 1.732818349806e+01 6.671816494266e+00 2.011806700219e+01 9.000885020996e-08 3.998622945188e-05 0.5 1.732877230198e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885944563e-08 3.998622946029e-05
0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398538e+01 1.760855984596e+01 0.833333 1.328083118787e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01
1.16667 9.764783869793e+00 9.763295612556e+00 1.423670437487e+01 1.521226338238e+01 1.16667 9.764783869793e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01
1.5 6.876979954453e+00 6.875203671277e+00 1.712479631572e+01 1.296594983170e+01 1.040652464979e-06 5.706265744324e-05 1.5 6.876979954453e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470946e-06 5.706265744742e-05
1.83333 4.633445178532e+00 4.631592230631e+00 1.936840775690e+01 1.089878644682e+01 1.83333 4.633445178532e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01
2.16667 2.983957613764e+00 2.982233846718e+00 2.101776614197e+01 9.031332911154e+00 2.16667 2.983957613764e+00 2.982233846716e+00 2.101776614197e+01 9.031332911150e+00
2.5 1.835670035272e+00 1.834219344985e+00 2.216578064517e+01 7.375218041925e+00 3.202792296072e-06 1.617537638391e-05 2.5 1.835670035272e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299459e-06 1.617537638526e-05
2.83333 1.078309641703e+00 1.077193213981e+00 2.292280677774e+01 5.933464823770e+00 2.83333 1.078309641703e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00
3.16667 6.047271172834e-01 6.039348411910e-01 2.339606515204e+01 4.701369003158e+00 3.16667 6.047271172834e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00
3.5 3.237687663205e-01 3.232468743681e-01 2.367675312023e+01 3.667790507030e+00 5.217031890525e-06 -3.366526095183e-06 3.5 3.237687663205e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892205e-06 -3.366526094913e-06
3.83333 1.655091653734e-01 1.651883636812e-01 2.383481163211e+01 2.816693051605e+00 3.83333 1.655091653734e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00
4.16667 8.080184009388e-02 8.061704168694e-02 2.391938295510e+01 2.128765894912e+00 4.16667 8.080184009388e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00
4.5 3.768529738011e-02 3.758518697828e-02 2.396241481061e+01 1.582979760725e+00 5.639342371762e-06 -2.476867168276e-06 4.5 3.768529738011e-02 3.758518697824e-02 2.396241481061e+01 1.582979760724e+00 5.639342372489e-06 -2.476867168243e-06
4.83333 1.679748179371e-02 1.674633341903e-02 2.398325366481e+01 1.157961083143e+00 4.83333 1.679748179371e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00
5.16667 7.158658672534e-03 7.133952391650e-03 2.399286604633e+01 8.331082803358e-01 5.16667 7.158658672534e-03 7.133952391643e-03 2.399286604633e+01 8.331082803354e-01
5.5 2.918406916536e-03 2.907101078214e-03 2.399709289802e+01 5.894142528792e-01 4.455972089240e-06 -4.912290758305e-07 5.5 2.918406916536e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089510e-06 -4.912290758279e-07
5.83333 1.138704483513e-03 1.133794318824e-03 2.399886620505e+01 4.099953343115e-01 5.83333 1.138704483513e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01
6.16667 4.254614091982e-04 4.234343206141e-04 2.399957656525e+01 2.803548753978e-01 6.16667 4.254614091982e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01
6.5 1.523110828883e-04 1.515144739609e-04 2.399984848524e+01 1.884278508359e-01 2.697942282987e-06 -4.814123673560e-08 6.5 1.523110828883e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673546e-08
6.83333 5.227158933236e-05 5.197321123251e-05 2.399994802660e+01 1.244614394111e-01 6.83333 5.227158933236e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01
7.16667 1.720693831522e-05 1.710029263506e-05 2.399998289958e+01 8.078687428985e-02 7.16667 1.720693831522e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02
7.5 5.436060934909e-06 5.399649415902e-06 2.399999460027e+01 5.153218579106e-02 1.262649985228e-06 -2.664487783145e-09 7.5 5.436060934909e-06 5.399649415897e-06 2.399999460027e+01 5.153218579103e-02 1.262649985251e-06 -2.664487783140e-09
7.83333 1.649088195275e-06 1.637200882996e-06 2.399999836275e+01 3.231618817632e-02 7.83333 1.649088195275e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02
8.16667 4.806358157844e-07 4.769214798039e-07 2.399999952305e+01 1.995341519605e-02 8.16667 4.806358157844e-07 4.769214798034e-07 2.399999952305e+01 1.995341519604e-02
8.5 1.346685590700e-07 1.335566766313e-07 2.399999986642e+01 1.218943044883e-02 2.986653145740e-07 -8.898265268258e-11 8.5 1.346685590700e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268245e-11
8.83333 3.634651793240e-08 3.602679113547e-08 2.399999996396e+01 7.477181955867e-03 8.83333 3.634651793240e-08 3.602679113544e-08 2.399999996396e+01 7.477181955864e-03
9.16667 9.688299803978e-09 9.597461159252e-09 2.399999999040e+01 4.798414843919e-03 9.16667 9.688299803978e-09 9.597461159243e-09 2.399999999040e+01 4.798414843917e-03
9.5 3.521245209155e-09 3.486098607352e-09 2.399999999651e+01 3.529705336617e-03 9.5 3.521245209155e-09 3.486098607350e-09 2.399999999651e+01 3.529705336616e-03
9.83333 5.266729325119e-09 5.215572366277e-09 2.399999999478e+01 3.350197792357e-03 9.83333 5.266729325119e-09 5.215572366276e-09 2.399999999478e+01 3.350197792357e-03
10.1667 1.826814042878e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03 10.1667 1.826814042878e-08 1.810189577525e-08 2.399999998189e+01 4.187174719459e-03
10.5 6.734157441183e-08 6.676539459885e-08 2.399999993322e+01 6.195634766519e-03 10.5 6.734157441183e-08 6.676539459885e-08 2.399999993322e+01 6.195634766519e-03
10.8333 2.402572726136e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03 10.8333 2.402572726136e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03
11.1667 8.242629300769e-07 8.180679126565e-07 2.399999918191e+01 1.557488011882e-02 11.1667 8.242629300769e-07 8.180679126564e-07 2.399999918191e+01 1.557488011882e-02
11.5 2.716856871595e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02 11.5 2.716856871595e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02
11.8333 8.598766106045e-06 8.542755015542e-06 2.399999145719e+01 3.834130428025e-02 11.8333 8.598766106045e-06 8.542755015542e-06 2.399999145719e+01 3.834130428025e-02
12.1667 2.611765408526e-05 2.596020332212e-05 2.399997403971e+01 5.868256892109e-02 12.1667 2.611765408526e-05 2.596020332212e-05 2.399997403971e+01 5.868256892109e-02
12.5 7.608821445992e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02 12.5 7.608821445992e-05 7.566556929142e-05 2.399992433429e+01 8.822180939210e-02
12.8333 2.124903882618e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01 12.8333 2.124903882618e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01
13.1667 5.685276979853e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01 13.1667 5.685276979853e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01
13.5 1.456485427866e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01 13.5 1.456485427866e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01

7
phreeqc3-examples/ex13a.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011 Viscosity (mPa s) = 0.89011
@ -227,7 +228,7 @@ X 1.000e-03 mol
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011 Viscosity (mPa s) = 0.89011
@ -255,7 +256,7 @@ H(0) 0.000e+00
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29

7
phreeqc3-examples/ex13ac.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011 Viscosity (mPa s) = 0.89011
@ -227,7 +228,7 @@ X 1.000e-03 mol
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011 Viscosity (mPa s) = 0.89011
@ -255,7 +256,7 @@ H(0) 0.000e+00
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29

7
phreeqc3-examples/ex13b.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011 Viscosity (mPa s) = 0.89011
@ -227,7 +228,7 @@ X 1.000e-03 mol
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011 Viscosity (mPa s) = 0.89011
@ -255,7 +256,7 @@ H(0) 0.000e+00
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29

7
phreeqc3-examples/ex13c.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -141,7 +142,7 @@ Initial solution 1.
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011 Viscosity (mPa s) = 0.89011
@ -227,7 +228,7 @@ X 1.000e-03 mol
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 140 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89011 Viscosity (mPa s) = 0.89011
@ -255,7 +256,7 @@ H(0) 0.000e+00
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.96 NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19 N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29

639
phreeqc3-examples/ex14.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -87,21 +88,21 @@ Initial solution 1. Brine
pH = 5.713 pH = 5.713
pe = 14.962 Equilibrium with O2(g) pe = 14.962 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 264118 Specific Conductance (µS/cm, 25°C) = 243000
Density (g/cm³) = 1.21637 Density (g/cm³) = 1.21629
Volume (L) = 1.13692 Volume (L) = 1.13700
Viscosity (mPa s) = 1.95530 Viscosity (mPa s) = 1.95441
Activity of water = 0.785 Activity of water = 0.785
Ionic strength (mol/kgw) = 7.269e+00 Ionic strength (mol/kgw) = 7.270e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.725e-03 Total alkalinity (eq/kg) = 3.608e-03
Total CO2 (mol/kg) = 3.960e-03 Total CO2 (mol/kg) = 3.960e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -2.164e-15 Electrical balance (eq) = -3.249e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12 Iterations = 14
Total H = 1.110162e+02 Total H = 1.110160e+02
Total O = 5.553686e+01 Total O = 5.553674e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
@ -113,83 +114,83 @@ Initial solution 1. Brine
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08 As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.668e-12 4.623e-11 -11.062 -10.335 0.727 (0) H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.510e-12 7.778e-09 -11.070 -8.109 2.961 (0) HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0)
AsO4-3 2.765e-21 1.270e-14 -20.558 -13.896 6.662 (0) AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.672 -143.945 0.727 35.46 CH4 0.000e+00 0.000e+00 -144.496 -143.769 0.727 35.46
C(4) 3.960e-03 C(4) 3.960e-03
CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08 MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01 CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
CO2 2.346e-04 7.083e-04 -3.630 -3.150 0.480 34.43 CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43
HCO3- 2.207e-04 1.276e-04 -3.656 -3.894 -0.238 36.42 HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32
NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00 NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60 CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09 MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
CO3-2 2.763e-08 3.091e-09 -7.559 -8.510 -0.951 9.50 CO3-2 4.143e-08 4.635e-09 -7.383 -8.334 -0.951 10.19
(CO2)2 1.727e-09 9.208e-09 -8.763 -8.036 0.727 68.87 (CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87
Ca 4.655e-01 Ca 4.655e-01
Ca+2 4.635e-01 7.115e-01 -0.334 -0.148 0.186 -13.79 Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79
CaHCO3+ 1.913e-03 1.159e-03 -2.718 -2.936 -0.218 10.08 CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50 CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
CaCO3 6.929e-07 3.695e-06 -6.159 -5.432 0.727 -14.60 CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
CaOH+ 8.702e-09 4.785e-08 -8.060 -7.320 0.740 (0) CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 0.740 (0)
CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0) CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0) HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.609e-01 Mg 1.609e-01
Mg+2 1.593e-01 5.239e-01 -0.798 -0.281 0.517 -17.22 Mg+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22
MgHCO3+ 1.571e-03 7.824e-04 -2.804 -3.107 -0.303 6.01 MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83 MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
MgOH+ 1.231e-06 7.707e-07 -5.910 -6.113 -0.204 (0) MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0)
MgCO3 2.898e-07 1.545e-06 -6.538 -5.811 0.727 -17.09 MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47 Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
Na 5.402e+00 Na 5.402e+00
Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52 Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00 NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 1.947e-05 9.149e-04 -4.711 -3.039 1.672 28.00 NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0) NaOH 8.245e-19 4.397e-18 -18.084 -17.357 0.727 (0)
O(0) 9.586e-05 O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.880 -141.153 0.727 36.27 H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27
HS- 0.000e+00 0.000e+00 -142.046 -142.382 -0.335 23.12 HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0) S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -284.311 -283.584 0.727 30.09 (H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 4.504e-03 1.899e-04 -2.346 -3.722 -1.375 44.00 NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 1.076e-04 5.737e-04 -3.968 -3.241 0.727 7.50 CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
SO4-2 9.132e-05 4.534e-06 -4.039 -5.344 -1.304 24.85 SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 2.187e-05 6.220e-04 -4.660 -3.206 1.454 -0.83 MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
Mg(SO4)2-2 2.456e-08 9.289e-09 -7.610 -8.032 -0.422 60.47 Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
CaHSO4+ 1.328e-09 7.302e-09 -8.877 -8.137 0.740 (0) CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0)
HSO4- 1.553e-10 8.536e-10 -9.809 -9.069 0.740 42.16 HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.21 -5.49 -4.28 CaSO4 Anhydrite -0.74 -5.01 -4.28 CaSO4
Aragonite -0.32 -8.66 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.18 -8.66 -8.48 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -141.14 -143.95 -2.80 CH4 CH4(g) -140.97 -143.77 -2.80 CH4
CO2(g) -1.68 -3.15 -1.47 CO2 CO2(g) -1.51 -2.97 -1.47 CO2
Dolomite -0.36 -17.45 -17.08 CaMg(CO3)2 Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2
Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -140.16 -148.09 -7.94 H2S H2S(g) -139.68 -147.62 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.69 -6.26 -1.57 MgSO4:6H2O Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O
Kieserite -4.57 -5.73 -1.16 MgSO4:H2O Kieserite -4.09 -5.26 -1.16 MgSO4:H2O
Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -104.69 -99.80 4.88 S Sulfur -104.21 -99.33 4.88 S
Thenardite -2.98 -3.28 -0.30 Na2SO4 Thenardite -2.51 -2.81 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -229,128 +230,128 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-01 1.049e-01 4.907e-03 Calcite 0.00 -8.48 -8.48 1.000e-01 1.065e-01 6.536e-03
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.598e+00 -2.489e-03 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
As 2.500e-08 2.500e-08 As 2.500e-08 2.500e-08
C 4.031e-03 4.031e-03 C 3.968e-03 3.968e-03
Ca 4.631e-01 4.631e-01 Ca 4.622e-01 4.622e-01
Cl 6.642e+00 6.642e+00 Cl 6.642e+00 6.642e+00
Mg 1.634e-01 1.634e-01 Mg 1.642e-01 1.642e-01
Na 5.402e+00 5.402e+00 Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03 S 4.725e-03 4.725e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.879 Charge balance pH = 5.720 Charge balance
pe = 14.796 Adjusted to redox equilibrium pe = 14.955 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 264107 Specific Conductance (µS/cm, 25°C) = 242937
Density (g/cm³) = 1.21635 Density (g/cm³) = 1.21626
Volume (L) = 1.13691 Volume (L) = 1.13699
Viscosity (mPa s) = 1.95565 Viscosity (mPa s) = 1.95490
Activity of water = 0.785 Activity of water = 0.785
Ionic strength (mol/kgw) = 7.269e+00 Ionic strength (mol/kgw) = 7.270e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.867e-03 Total alkalinity (eq/kg) = 3.625e-03
Total CO2 (mol/kg) = 4.031e-03 Total CO2 (mol/kg) = 3.968e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.756e-13 Electrical balance (eq) = 3.117e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 3 Iterations = 2
Total H = 1.110162e+02 Total H = 1.110160e+02
Total O = 5.553707e+01 Total O = 5.553677e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.882e-06 1.322e-06 -5.725 -5.879 -0.153 0.00 H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00
OH- 1.300e-08 6.005e-09 -7.886 -8.221 -0.335 6.33 OH- 9.023e-09 4.168e-09 -8.045 -8.380 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08 As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 1.246e-11 1.139e-08 -10.904 -7.944 2.961 (0) HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0)
H3AsO4 5.919e-12 3.157e-11 -11.228 -10.501 0.727 (0) H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0)
AsO4-3 5.930e-21 2.724e-14 -20.227 -13.565 6.662 (0) AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.824 -144.097 0.727 35.46 CH4 0.000e+00 0.000e+00 -144.506 -143.780 0.727 35.46
C(4) 4.031e-03 C(4) 3.968e-03
CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08 MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01 CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
HCO3- 2.281e-04 1.319e-04 -3.642 -3.880 -0.238 36.42 CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43
CO2 1.656e-04 5.000e-04 -3.781 -3.301 0.480 34.43 HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32
NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00 NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
CO3-2 4.182e-08 4.679e-09 -7.379 -8.330 -0.951 9.50 CO3-2 4.181e-08 4.678e-09 -7.379 -8.330 -0.951 10.19
(CO2)2 8.605e-10 4.588e-09 -9.065 -8.338 0.727 68.87 (CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87
Ca 4.631e-01 Ca 4.622e-01
Ca+2 4.610e-01 7.077e-01 -0.336 -0.150 0.186 -13.79 Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79
CaHCO3+ 1.967e-03 1.191e-03 -2.706 -2.924 -0.218 10.08 CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50 CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
CaOH+ 1.267e-08 6.969e-08 -7.897 -7.157 0.740 (0) CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 0.740 (0)
CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0) CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 1.529e-09 1.897e-06 -8.816 -5.722 3.094 (0) HCl 2.202e-09 2.734e-06 -8.657 -5.563 3.094 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.634e-01 Mg 1.642e-01
Mg+2 1.617e-01 5.318e-01 -0.791 -0.274 0.517 -17.22 Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22
MgHCO3+ 1.648e-03 8.210e-04 -2.783 -3.086 -0.303 6.01 MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83 MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
MgOH+ 1.831e-06 1.146e-06 -5.737 -5.941 -0.204 (0) MgOH+ 1.271e-06 7.954e-07 -5.896 -6.099 -0.204 (0)
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47 Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
Na 5.402e+00 Na 5.402e+00
Na+ 5.397e+00 1.072e+01 0.732 1.030 0.298 1.52 Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99 NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 2.013e-05 9.457e-04 -4.696 -3.024 1.672 28.00 NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
NaOH 1.207e-18 6.438e-18 -17.918 -17.191 0.727 (0) NaOH 8.380e-19 4.469e-18 -18.077 -17.350 0.727 (0)
O(0) 9.586e-05 O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -142.211 -141.484 0.727 36.27 H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27
HS- 0.000e+00 0.000e+00 -142.212 -142.547 -0.335 23.12 HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.573 -149.587 -1.013 (0) S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -284.974 -284.247 0.727 30.09 (H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 4.504e-03 1.899e-04 -2.346 -3.721 -1.375 43.99 NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 1.070e-04 5.707e-04 -3.971 -3.244 0.727 7.50 CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50
SO4-2 9.132e-05 4.534e-06 -4.039 -5.343 -1.304 24.85 SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 2.220e-05 6.314e-04 -4.654 -3.200 1.454 -0.83 MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
Mg(SO4)2-2 2.494e-08 9.431e-09 -7.603 -8.025 -0.422 60.47 Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
CaHSO4+ 9.022e-10 4.961e-09 -9.045 -8.304 0.740 (0) CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0)
HSO4- 1.060e-10 5.830e-10 -9.975 -9.234 0.740 42.16 HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.22 -5.49 -4.28 CaSO4 Anhydrite -0.74 -5.02 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -141.29 -144.10 -2.80 CH4 CH4(g) -140.98 -143.78 -2.80 CH4
CO2(g) -1.83 -3.30 -1.47 CO2 CO2(g) -1.52 -2.98 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -4.62 -6.36 -1.74 MgSO4:7H2O Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -140.49 -148.43 -7.94 H2S H2S(g) -139.70 -147.63 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.68 -6.25 -1.57 MgSO4:6H2O Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O
Kieserite -4.56 -5.72 -1.16 MgSO4:H2O Kieserite -4.09 -5.25 -1.16 MgSO4:H2O
Mirabilite -3.10 -4.34 -1.24 Na2SO4:10H2O Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -105.02 -100.14 4.88 S Sulfur -104.22 -99.34 4.88 S
Thenardite -2.98 -3.28 -0.30 Na2SO4 Thenardite -2.51 -2.81 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -396,11 +397,11 @@ Surface 1.
Diffuse Double Layer Surface-Complexation Model Diffuse Double Layer Surface-Complexation Model
Surf Surf
5.179e-02 Surface charge, eq 5.630e-02 Surface charge, eq
2.776e-01 sigma, C/m² 3.018e-01 sigma, C/m²
4.071e-02 psi, V 4.360e-02 psi, V
-1.584e+00 -F*psi/RT -1.697e+00 -F*psi/RT
2.051e-01 exp(-F*psi/RT) 1.832e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g 6.000e+02 specific area, m²/g
1.800e+04 m² for 3.000e+01 g 1.800e+04 m² for 3.000e+01 g
@ -410,12 +411,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH2+ 5.673e-02 0.810 5.673e-02 -1.246 SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226
SurfOH 1.073e-02 0.153 1.073e-02 -1.969 SurfOH 8.727e-03 0.125 8.727e-03 -2.059
SurfOHAsO4-3 1.289e-03 0.018 1.289e-03 -2.890 SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029
SurfHAsO4- 1.028e-03 0.015 1.028e-03 -2.988 SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150
SurfH2AsO4 1.759e-04 0.003 1.759e-04 -3.755 SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686
SurfO- 4.649e-05 0.001 4.649e-05 -4.333 SurfO- 2.938e-05 0.000 2.938e-05 -4.532
------------------ ------------------
End of simulation. End of simulation.
@ -463,17 +464,17 @@ Initial solution 0. 20 x precipitation
pH = 4.600 pH = 4.600
pe = 16.022 Equilibrium with O2(g) pe = 16.022 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 82 Specific Conductance (µS/cm, 25°C) = 81
Density (g/cm³) = 0.99708 Density (g/cm³) = 0.99708
Volume (L) = 1.00298 Volume (L) = 1.00298
Viscosity (mPa s) = 0.89051 Viscosity (mPa s) = 0.89050
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.037e-03 Ionic strength (mol/kgw) = 1.036e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.630e-05 Total alkalinity (eq/kg) = -2.630e-05
Total CO2 (mol/kg) = 1.096e-05 Total CO2 (mol/kg) = 1.096e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.501e-16 Electrical balance (eq) = 1.978e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
@ -491,53 +492,53 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46
C(4) 1.096e-05 C(4) 1.096e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.55 HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64
MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00 NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
(CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87 (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87
CO3-2 4.106e-13 3.558e-13 -12.387 -12.449 -0.062 -4.07 CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93
CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14
CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50 CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0) CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67 CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64
CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0)
CaCO3 9.631e-14 9.633e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0) HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
Mg 3.580e-05 Mg 3.580e-05
Mg+2 3.426e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83 MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98 Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
MgHCO3+ 6.871e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
MgOH+ 4.450e-12 4.295e-12 -11.352 -11.367 -0.015 (0) MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0)
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Na 1.227e-04 Na 1.227e-04
Na+ 1.226e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48 Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48
NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54 NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
NaHCO3 1.506e-11 1.507e-11 -10.822 -10.822 0.000 28.00 NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
NaOH 4.763e-24 4.764e-24 -23.322 -23.322 0.000 (0) NaOH 4.751e-24 4.753e-24 -23.323 -23.323 0.000 (0)
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 36.27 H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60 HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.887 -147.949 -0.062 (0) S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0)
(H2S)2 0.000e+00 0.000e+00 -275.857 -275.857 0.000 30.09 (H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 2.273e-04 1.969e-04 -3.643 -3.706 -0.062 14.79 SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61
CaSO4 5.640e-06 5.642e-06 -5.249 -5.249 0.000 7.50 CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
MgSO4 1.531e-06 1.532e-06 -5.815 -5.815 0.000 -0.83 MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
HSO4- 4.985e-07 4.808e-07 -6.302 -6.318 -0.016 40.28 HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28
NaSO4- 9.443e-08 9.092e-08 -7.025 -7.041 -0.016 14.54 NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
Mg(SO4)2-2 1.143e-09 9.931e-10 -8.942 -9.003 -0.061 34.98 Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
CaHSO4+ 9.659e-10 9.315e-10 -9.015 -9.031 -0.016 (0) CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -553,7 +554,7 @@ S(6) 2.351e-04
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -136.29 -144.23 -7.94 H2S H2S(g) -136.30 -144.23 -7.94 H2S
Halite -9.39 -7.82 1.57 NaCl Halite -9.39 -7.82 1.57 NaCl
Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O
Kieserite -7.07 -8.23 -1.16 MgSO4:H2O Kieserite -7.07 -8.23 -1.16 MgSO4:H2O
@ -579,100 +580,100 @@ Using pure phase assemblage 0.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.073e-03 CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.032e-03
Calcite 0.00 -8.48 -8.48 1.000e-01 9.968e-02 -3.160e-04 Calcite 0.00 -8.48 -8.48 1.000e-01 9.974e-02 -2.569e-04
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.366e-03 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 7.132e-03 7.132e-03 C 7.051e-03 7.051e-03
Ca 1.874e-03 1.874e-03 Ca 1.824e-03 1.824e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.402e-03 1.402e-03 Mg 1.411e-03 1.411e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.048 Charge balance pH = 7.047 Charge balance
pe = 13.574 Adjusted to redox equilibrium pe = 13.576 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 588 Specific Conductance (µS/cm, 25°C) = 603
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99746
Volume (L) = 1.00305 Volume (L) = 1.00305
Viscosity (mPa s) = 0.89326 Viscosity (mPa s) = 0.89401
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 9.649e-03 Ionic strength (mol/kgw) = 9.649e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.070e-03 Total alkalinity (eq/kg) = 5.989e-03
Total CO2 (mol/kg) = 7.132e-03 Total CO2 (mol/kg) = 7.051e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.096e-15 Electrical balance (eq) = 2.051e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.552498e+01 Total O = 5.552478e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.254e-07 1.130e-07 -6.902 -6.947 -0.045 -4.04 OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04
H+ 9.790e-08 8.953e-08 -7.009 -7.048 -0.039 0.00 H+ 9.823e-08 8.983e-08 -7.008 -7.047 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.132e-03 C(4) 7.051e-03
HCO3- 5.895e-03 5.344e-03 -2.229 -2.272 -0.043 24.65 HCO3- 5.875e-03 5.326e-03 -2.231 -2.274 -0.043 24.65
CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43
CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72 MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53
MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CO3-2 4.146e-06 2.799e-06 -5.382 -5.553 -0.171 -3.79 CO3-2 4.119e-06 2.780e-06 -5.385 -5.556 -0.171 -3.67
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73
(CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87
Ca 1.874e-03 Ca 1.824e-03
Ca+2 1.754e-03 1.183e-03 -2.756 -2.927 -0.171 -17.93 Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93
CaHCO3+ 8.885e-05 8.066e-05 -4.051 -4.093 -0.042 9.72 CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69
CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50 CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.427e-09 2.193e-09 -8.615 -8.659 -0.044 (0) CaOH+ 2.435e-09 2.200e-09 -8.613 -8.658 -0.044 (0)
CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0) CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.686e-12 3.721e-12 -11.433 -11.429 0.004 (0) HCl 3.698e-12 3.733e-12 -11.432 -11.428 0.004 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.402e-03 Mg 1.411e-03
Mg+2 1.310e-03 8.890e-04 -2.883 -3.051 -0.168 -21.62 Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62
MgHCO3+ 6.157e-05 5.559e-05 -4.211 -4.255 -0.044 5.53 MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53
MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83 MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
MgOH+ 3.965e-08 3.605e-08 -7.402 -7.443 -0.041 (0) MgOH+ 3.979e-08 3.617e-08 -7.400 -7.442 -0.041 (0)
Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49 Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
Na 1.227e-04 Na 1.227e-04
Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73
NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84 NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
NaOH 1.247e-21 1.250e-21 -20.904 -20.903 0.001 (0) NaOH 1.240e-21 1.243e-21 -20.907 -20.906 0.001 (0)
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.245 -142.290 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.397 -142.396 0.001 36.27 H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0) S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.071 -286.070 0.001 30.09 (H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04 SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
MgSO4 2.820e-05 2.833e-05 -4.550 -4.548 0.002 -0.83 MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92
CaSO4 2.555e-05 2.560e-05 -4.593 -4.592 0.001 7.50 CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50
NaSO4- 5.900e-08 5.257e-08 -7.229 -7.279 -0.050 14.84 NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Mg(SO4)2-2 1.653e-08 1.136e-08 -7.782 -7.945 -0.163 38.49 Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
HSO4- 1.173e-09 1.059e-09 -8.931 -8.975 -0.044 40.34 HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34
CaHSO4+ 1.668e-11 1.507e-11 -10.778 -10.822 -0.044 (0) CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -684,14 +685,14 @@ S(6) 2.351e-04
CH4(g) -140.75 -143.56 -2.80 CH4 CH4(g) -140.75 -143.56 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.23 -6.97 -1.74 MgSO4:7H2O Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.44 -7.87 1.57 NaCl Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.40 -6.97 -1.57 MgSO4:6H2O Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.97 -1.16 MgSO4:H2O Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.15 4.88 S Sulfur -106.03 -101.15 4.88 S
@ -942,19 +943,19 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00 Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.08 -17.08 1.569e+00 1.569e+00 3.047e-07 Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 3.988e-07
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model Diffuse Double Layer Surface-Complexation Model
Surf Surf
2.274e-03 Surface charge, eq 2.452e-03 Surface charge, eq
1.219e-02 sigma, C/m² 1.314e-02 sigma, C/m²
4.736e-02 psi, V 5.022e-02 psi, V
-1.843e+00 -F*psi/RT -1.955e+00 -F*psi/RT
1.583e-01 exp(-F*psi/RT) 1.416e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g 6.000e+02 specific area, m²/g
1.800e+04 m² for 3.000e+01 g 1.800e+04 m² for 3.000e+01 g
@ -964,12 +965,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH 4.969e-02 0.710 4.969e-02 -1.304 SurfOH 5.085e-02 0.726 5.086e-02 -1.294
SurfOH2+ 1.374e-02 0.196 1.374e-02 -1.862 SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899
SurfO- 4.117e-03 0.059 4.117e-03 -2.385 SurfO- 4.692e-03 0.067 4.693e-03 -2.329
SurfOHAsO4-3 2.448e-03 0.035 2.448e-03 -2.611 SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738
SurfHAsO4- 4.191e-06 0.000 4.191e-06 -5.378 SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598
SurfH2AsO4 3.750e-08 0.000 3.750e-08 -7.426 SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694
-----------------------------Exchange composition------------------------------ -----------------------------Exchange composition------------------------------
@ -978,124 +979,124 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 3.379e-01 6.758e-01 6.758e-01 -0.171 CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171
MgX2 1.616e-01 3.232e-01 3.232e-01 -0.168 MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168
NaX 9.585e-04 9.585e-04 9.585e-04 -0.043 NaX 9.536e-04 9.536e-04 9.536e-04 -0.043
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
As 3.503e-10 3.503e-10 As 1.837e-10 1.837e-10
C 7.132e-03 7.131e-03 C 7.050e-03 7.050e-03
Ca 1.862e-03 1.861e-03 Ca 1.803e-03 1.803e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.414e-03 1.414e-03 Mg 1.431e-03 1.431e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.048 Charge balance pH = 7.046 Charge balance
pe = 13.574 Adjusted to redox equilibrium pe = 13.576 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 588 Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99746
Volume (L) = 1.00305 Volume (L) = 1.00305
Viscosity (mPa s) = 0.89326 Viscosity (mPa s) = 0.89401
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 9.647e-03 Ionic strength (mol/kgw) = 9.645e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 6.069e-03 Total alkalinity (eq/kg) = 5.987e-03
Total CO2 (mol/kg) = 7.132e-03 Total CO2 (mol/kg) = 7.050e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.593e-09 Electrical balance (eq) = 7.167e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 13 Iterations = 11
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.552498e+01 Total O = 5.552477e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.253e-07 1.129e-07 -6.902 -6.947 -0.045 -4.04 OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04
H+ 9.797e-08 8.960e-08 -7.009 -7.048 -0.039 0.00 H+ 9.833e-08 8.993e-08 -7.007 -7.046 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
As 3.503e-10 As 1.837e-10
HAsO4-2 2.186e-10 1.456e-10 -9.660 -9.837 -0.177 (0) HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0)
H2AsO4- 1.317e-10 1.190e-10 -9.880 -9.925 -0.044 (0) H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0)
AsO4-3 1.282e-14 5.138e-15 -13.892 -14.289 -0.397 (0) AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0)
H3AsO4 1.848e-15 1.852e-15 -14.733 -14.732 0.001 (0) H3AsO4 9.752e-16 9.773e-16 -15.011 -15.010 0.001 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.132e-03 C(4) 7.050e-03
HCO3- 5.894e-03 5.343e-03 -2.230 -2.272 -0.043 24.65 HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.001 34.43 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43
CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72 MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53
MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53 CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60 CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
CO3-2 4.143e-06 2.797e-06 -5.383 -5.553 -0.171 -3.79 CO3-2 4.113e-06 2.776e-06 -5.386 -5.557 -0.171 -3.67
MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09 MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
(CO2)2 2.122e-08 2.127e-08 -7.673 -7.672 0.001 68.87 (CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87
Ca 1.862e-03 Ca 1.803e-03
Ca+2 1.742e-03 1.175e-03 -2.759 -2.930 -0.171 -17.93 Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93
CaHCO3+ 8.825e-05 8.012e-05 -4.054 -4.096 -0.042 9.72 CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50 CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
CaCO3 5.510e-06 5.522e-06 -5.259 -5.258 0.001 -14.60 CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
CaOH+ 2.410e-09 2.177e-09 -8.618 -8.662 -0.044 (0) CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0)
CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0) CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.688e-12 3.723e-12 -11.433 -11.429 0.004 (0) HCl 3.702e-12 3.737e-12 -11.432 -11.427 0.004 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.414e-03 Mg 1.431e-03
Mg+2 1.321e-03 8.965e-04 -2.879 -3.047 -0.168 -21.62 Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62
MgHCO3+ 6.207e-05 5.604e-05 -4.207 -4.251 -0.044 5.53 MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53
MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83 MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
MgCO3 2.387e-06 2.392e-06 -5.622 -5.621 0.001 -17.09 MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
MgOH+ 3.996e-08 3.632e-08 -7.398 -7.440 -0.041 (0) MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0)
Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49 Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
Na 1.227e-04 Na 1.227e-04
Na+ 1.222e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38 Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 3.930e-07 3.951e-07 -6.406 -6.403 0.002 28.00 NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84 NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
NaOH 1.246e-21 1.249e-21 -20.904 -20.903 0.001 (0) NaOH 1.239e-21 1.242e-21 -20.907 -20.906 0.001 (0)
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.396 -142.395 0.001 36.27 H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.987 -148.160 -0.173 (0) S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.070 -286.069 0.001 30.09 (H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.812e-04 1.217e-04 -3.742 -3.915 -0.173 15.04 SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
MgSO4 2.843e-05 2.856e-05 -4.546 -4.544 0.002 -0.83 MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
CaSO4 2.537e-05 2.543e-05 -4.596 -4.595 0.001 7.50 CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
NaSO4- 5.899e-08 5.256e-08 -7.229 -7.279 -0.050 14.84 NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Mg(SO4)2-2 1.666e-08 1.144e-08 -7.778 -7.941 -0.163 38.49 Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
HSO4- 1.173e-09 1.060e-09 -8.931 -8.975 -0.044 40.34 HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34
CaHSO4+ 1.658e-11 1.498e-11 -10.780 -10.825 -0.044 (0) CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.57 -6.84 -4.28 CaSO4 Anhydrite -2.57 -6.84 -4.28 CaSO4
Aragonite -0.15 -8.48 -8.34 CaCO3 Aragonite -0.15 -8.49 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -140.75 -143.55 -2.80 CH4 CH4(g) -140.75 -143.55 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.44 -7.87 1.57 NaCl Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2

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phreeqc3-examples/ex14.sel
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@ -1,202 +1,202 @@
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
1 4.6308e-01 1.6339e-01 5.4020e+00 2.5000e-02 5.8786e+00 0.0000e+00 1 4.6224e-01 1.6417e-01 5.4020e+00 2.5000e-02 5.7200e+00 0.0000e+00
1 3.4327e-04 2.4766e-04 9.3588e-02 1.4981e-03 7.2249e+00 2.4922e+00 1 3.4012e-04 2.8376e-04 9.8893e-02 6.9061e-04 7.1604e+00 1.8502e+00
2 2.8134e-05 1.9155e-05 2.3251e-02 1.7865e-01 8.6678e+00 2.4920e+00 2 2.8798e-05 2.0914e-05 2.4017e-02 7.7563e-02 8.6169e+00 1.8501e+00
3 1.4944e-05 9.4043e-06 1.4415e-02 1.1859e+00 9.1722e+00 2.4908e+00 3 1.4730e-05 9.6045e-06 1.4376e-02 6.0687e-01 9.1600e+00 1.8495e+00
4 1.3035e-05 7.9897e-06 1.2375e-02 2.0059e+00 9.3149e+00 2.4888e+00 4 1.2797e-05 8.0657e-06 1.2262e-02 1.0664e+00 9.3111e+00 1.8485e+00
5 1.2625e-05 7.6873e-06 1.1591e-02 2.3392e+00 9.3565e+00 2.4865e+00 5 1.2388e-05 7.7402e-06 1.1473e-02 1.2555e+00 9.3547e+00 1.8472e+00
6 1.2652e-05 7.7097e-06 1.1203e-02 2.3871e+00 9.3613e+00 2.4841e+00 6 1.2412e-05 7.7568e-06 1.1090e-02 1.2842e+00 9.3600e+00 1.8459e+00
7 1.2855e-05 7.8626e-06 1.0972e-02 2.3063e+00 9.3510e+00 2.4818e+00 7 1.2606e-05 7.9080e-06 1.0866e-02 1.2413e+00 9.3499e+00 1.8447e+00
8 1.3141e-05 8.0776e-06 1.0812e-02 2.1765e+00 9.3343e+00 2.4796e+00 8 1.2879e-05 8.1219e-06 1.0710e-02 1.1714e+00 9.3334e+00 1.8435e+00
9 1.3473e-05 8.3263e-06 1.0686e-02 2.0333e+00 9.3149e+00 2.4776e+00 9 1.3195e-05 8.3693e-06 1.0588e-02 1.0944e+00 9.3143e+00 1.8424e+00
10 1.3833e-05 8.5963e-06 1.0578e-02 1.8915e+00 9.2945e+00 2.4757e+00 10 1.3537e-05 8.6376e-06 1.0483e-02 1.0181e+00 9.2942e+00 1.8414e+00
11 1.4214e-05 8.8822e-06 1.0481e-02 1.7565e+00 9.2738e+00 2.4739e+00 11 1.3899e-05 8.9215e-06 1.0388e-02 9.4559e-01 9.2738e+00 1.8405e+00
12 1.4614e-05 9.1817e-06 1.0391e-02 1.6301e+00 9.2531e+00 2.4723e+00 12 1.4278e-05 9.2189e-06 1.0300e-02 8.7770e-01 9.2533e+00 1.8396e+00
13 1.5031e-05 9.4944e-06 1.0306e-02 1.5127e+00 9.2325e+00 2.4708e+00 13 1.4674e-05 9.5292e-06 1.0218e-02 8.1456e-01 9.2330e+00 1.8388e+00
14 1.5466e-05 9.8202e-06 1.0226e-02 1.4036e+00 9.2119e+00 2.4694e+00 14 1.5086e-05 9.8526e-06 1.0139e-02 7.5594e-01 9.2127e+00 1.8380e+00
15 1.5919e-05 1.0160e-05 1.0151e-02 1.3025e+00 9.1915e+00 2.4681e+00 15 1.5516e-05 1.0190e-05 1.0065e-02 7.0154e-01 9.1925e+00 1.8373e+00
16 1.6391e-05 1.0514e-05 1.0078e-02 1.2086e+00 9.1712e+00 2.4669e+00 16 1.5964e-05 1.0541e-05 9.9941e-03 6.5104e-01 9.1725e+00 1.8367e+00
17 1.6884e-05 1.0884e-05 1.0009e-02 1.1215e+00 9.1510e+00 2.4658e+00 17 1.6431e-05 1.0908e-05 9.9263e-03 6.0413e-01 9.1525e+00 1.8361e+00
18 1.7399e-05 1.1270e-05 9.9436e-03 1.0406e+00 9.1309e+00 2.4647e+00 18 1.6919e-05 1.1291e-05 9.8615e-03 5.6054e-01 9.1325e+00 1.8355e+00
19 1.7937e-05 1.1673e-05 9.8806e-03 9.6530e-01 9.1108e+00 2.4638e+00 19 1.7429e-05 1.1691e-05 9.7994e-03 5.2000e-01 9.1127e+00 1.8350e+00
20 1.8500e-05 1.2095e-05 9.8202e-03 8.9530e-01 9.0907e+00 2.4629e+00 20 1.7963e-05 1.2109e-05 9.7399e-03 4.8229e-01 9.0928e+00 1.8345e+00
21 1.9088e-05 1.2536e-05 9.7623e-03 8.3017e-01 9.0707e+00 2.4620e+00 21 1.8521e-05 1.2547e-05 9.6827e-03 4.4720e-01 9.0729e+00 1.8340e+00
22 1.9705e-05 1.2999e-05 9.7066e-03 7.6955e-01 9.0507e+00 2.4613e+00 22 1.9106e-05 1.3006e-05 9.6278e-03 4.1452e-01 9.0531e+00 1.8336e+00
23 2.0352e-05 1.3483e-05 9.6531e-03 7.1311e-01 9.0306e+00 2.4605e+00 23 1.9719e-05 1.3487e-05 9.5749e-03 3.8410e-01 9.0332e+00 1.8332e+00
24 2.1030e-05 1.3992e-05 9.6016e-03 6.6055e-01 9.0106e+00 2.4599e+00 24 2.0362e-05 1.3991e-05 9.5240e-03 3.5576e-01 9.0133e+00 1.8329e+00
25 2.1742e-05 1.4526e-05 9.5519e-03 6.1160e-01 8.9904e+00 2.4593e+00 25 2.1037e-05 1.4521e-05 9.4749e-03 3.2937e-01 8.9934e+00 1.8326e+00
26 2.2490e-05 1.5086e-05 9.5040e-03 5.6601e-01 8.9703e+00 2.4587e+00 26 2.1746e-05 1.5077e-05 9.4275e-03 3.0479e-01 8.9733e+00 1.8323e+00
27 2.3276e-05 1.5676e-05 9.4577e-03 5.2355e-01 8.9501e+00 2.4582e+00 27 2.2492e-05 1.5662e-05 9.3817e-03 2.8190e-01 8.9533e+00 1.8320e+00
28 2.4103e-05 1.6296e-05 9.4129e-03 4.8400e-01 8.9297e+00 2.4577e+00 28 2.3276e-05 1.6277e-05 9.3374e-03 2.6057e-01 8.9331e+00 1.8317e+00
29 2.4975e-05 1.6950e-05 9.3695e-03 4.4718e-01 8.9094e+00 2.4573e+00 29 2.4102e-05 1.6925e-05 9.2944e-03 2.4072e-01 8.9128e+00 1.8315e+00
30 2.5893e-05 1.7638e-05 9.3274e-03 4.1289e-01 8.8889e+00 2.4568e+00 30 2.4972e-05 1.7607e-05 9.2528e-03 2.2224e-01 8.8925e+00 1.8313e+00
31 2.6861e-05 1.8364e-05 9.2866e-03 3.8098e-01 8.8683e+00 2.4565e+00 31 2.5890e-05 1.8327e-05 9.2123e-03 2.0503e-01 8.8720e+00 1.8310e+00
32 2.7883e-05 1.9130e-05 9.2469e-03 3.5129e-01 8.8475e+00 2.4561e+00 32 2.6858e-05 1.9087e-05 9.1730e-03 1.8903e-01 8.8514e+00 1.8309e+00
33 2.8962e-05 1.9940e-05 9.2083e-03 3.2367e-01 8.8267e+00 2.4558e+00 33 2.7881e-05 1.9889e-05 9.1347e-03 1.7414e-01 8.8307e+00 1.8307e+00
34 3.0104e-05 2.0795e-05 9.1706e-03 2.9799e-01 8.8057e+00 2.4555e+00 34 2.8963e-05 2.0738e-05 9.0973e-03 1.6030e-01 8.8098e+00 1.8305e+00
35 3.1311e-05 2.1701e-05 9.1338e-03 2.7413e-01 8.7845e+00 2.4552e+00 35 3.0107e-05 2.1635e-05 9.0608e-03 1.4744e-01 8.7887e+00 1.8304e+00
36 3.2589e-05 2.2659e-05 9.0978e-03 2.5196e-01 8.7632e+00 2.4550e+00 36 3.1318e-05 2.2585e-05 9.0251e-03 1.3549e-01 8.7675e+00 1.8302e+00
37 3.3944e-05 2.3675e-05 9.0625e-03 2.3138e-01 8.7417e+00 2.4547e+00 37 3.2602e-05 2.3592e-05 8.9902e-03 1.2440e-01 8.7461e+00 1.8301e+00
38 3.5381e-05 2.4752e-05 9.0279e-03 2.1228e-01 8.7200e+00 2.4545e+00 38 3.3964e-05 2.4659e-05 8.9558e-03 1.1412e-01 8.7246e+00 1.8300e+00
39 3.6906e-05 2.5896e-05 8.9938e-03 1.9457e-01 8.6982e+00 2.4543e+00 39 3.5409e-05 2.5793e-05 8.9221e-03 1.0458e-01 8.7028e+00 1.8299e+00
40 3.8527e-05 2.7111e-05 8.9603e-03 1.7817e-01 8.6761e+00 2.4541e+00 40 3.6945e-05 2.6997e-05 8.8888e-03 9.5744e-02 8.6808e+00 1.8298e+00
41 4.0250e-05 2.8404e-05 8.9271e-03 1.6297e-01 8.6538e+00 2.4540e+00 41 3.8578e-05 2.8278e-05 8.8559e-03 8.7564e-02 8.6586e+00 1.8297e+00
42 4.2085e-05 2.9779e-05 8.8942e-03 1.4892e-01 8.6313e+00 2.4538e+00 42 4.0316e-05 2.9641e-05 8.8234e-03 7.9998e-02 8.6362e+00 1.8296e+00
43 4.4039e-05 3.1245e-05 8.8616e-03 1.3593e-01 8.6085e+00 2.4537e+00 43 4.2168e-05 3.1093e-05 8.7911e-03 7.3004e-02 8.6136e+00 1.8296e+00
44 4.6123e-05 3.2808e-05 8.8292e-03 1.2393e-01 8.5856e+00 2.4536e+00 44 4.4143e-05 3.2641e-05 8.7589e-03 6.6546e-02 8.5907e+00 1.8295e+00
45 4.8348e-05 3.4476e-05 8.7967e-03 1.1285e-01 8.5623e+00 2.4535e+00 45 4.6251e-05 3.4294e-05 8.7268e-03 6.0588e-02 8.5675e+00 1.8294e+00
46 5.0725e-05 3.6258e-05 8.7643e-03 1.0265e-01 8.5388e+00 2.4534e+00 46 4.8503e-05 3.6060e-05 8.6947e-03 5.5097e-02 8.5441e+00 1.8294e+00
47 5.3267e-05 3.8165e-05 8.7317e-03 9.3246e-02 8.5150e+00 2.4533e+00 47 5.0912e-05 3.7949e-05 8.6625e-03 5.0041e-02 8.5204e+00 1.8293e+00
48 5.5988e-05 4.0205e-05 8.6989e-03 8.4599e-02 8.4910e+00 2.4532e+00 48 5.3491e-05 3.9971e-05 8.6300e-03 4.5392e-02 8.4964e+00 1.8293e+00
49 5.8905e-05 4.2392e-05 8.6657e-03 7.6655e-02 8.4666e+00 2.4531e+00 49 5.6256e-05 4.2138e-05 8.5972e-03 4.1120e-02 8.4721e+00 1.8292e+00
50 6.2033e-05 4.4738e-05 8.6320e-03 6.9364e-02 8.4420e+00 2.4530e+00 50 5.9221e-05 4.4462e-05 8.5640e-03 3.7201e-02 8.4475e+00 1.8292e+00
51 6.5393e-05 4.7257e-05 8.5977e-03 6.2681e-02 8.4170e+00 2.4530e+00 51 6.2406e-05 4.6958e-05 8.5301e-03 3.3609e-02 8.4226e+00 1.8292e+00
52 6.9004e-05 4.9965e-05 8.5627e-03 5.6563e-02 8.3917e+00 2.4529e+00 52 6.5830e-05 4.9642e-05 8.4956e-03 3.0322e-02 8.3973e+00 1.8291e+00
53 7.2890e-05 5.2879e-05 8.5268e-03 5.0970e-02 8.3661e+00 2.4529e+00 53 6.9514e-05 5.2529e-05 8.4602e-03 2.7317e-02 8.3718e+00 1.8291e+00
54 7.7076e-05 5.6019e-05 8.4899e-03 4.5865e-02 8.3401e+00 2.4528e+00 54 7.3485e-05 5.5640e-05 8.4238e-03 2.4574e-02 8.3459e+00 1.8291e+00
55 8.1590e-05 5.9404e-05 8.4518e-03 4.1211e-02 8.3138e+00 2.4528e+00 55 7.7766e-05 5.8996e-05 8.3863e-03 2.2075e-02 8.3196e+00 1.8291e+00
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145 1.8528e-03 1.4174e-03 1.3325e-04 3.5061e-04 7.0480e+00 2.4524e+00 145 1.7906e-03 1.4388e-03 1.3293e-04 1.8386e-04 7.0464e+00 1.8289e+00
146 1.8532e-03 1.4175e-03 1.3206e-04 3.5056e-04 7.0480e+00 2.4524e+00 146 1.7911e-03 1.4388e-03 1.3177e-04 1.8383e-04 7.0463e+00 1.8289e+00
147 1.8536e-03 1.4176e-03 1.3100e-04 3.5051e-04 7.0479e+00 2.4524e+00 147 1.7915e-03 1.4388e-03 1.3075e-04 1.8381e-04 7.0463e+00 1.8289e+00
148 1.8540e-03 1.4176e-03 1.3007e-04 3.5047e-04 7.0479e+00 2.4524e+00 148 1.7920e-03 1.4387e-03 1.2983e-04 1.8379e-04 7.0462e+00 1.8289e+00
149 1.8543e-03 1.4176e-03 1.2924e-04 3.5044e-04 7.0479e+00 2.4524e+00 149 1.7924e-03 1.4387e-03 1.2903e-04 1.8377e-04 7.0462e+00 1.8289e+00
150 1.8546e-03 1.4177e-03 1.2850e-04 3.5041e-04 7.0478e+00 2.4524e+00 150 1.7928e-03 1.4386e-03 1.2831e-04 1.8376e-04 7.0462e+00 1.8289e+00
151 1.8549e-03 1.4177e-03 1.2784e-04 3.5038e-04 7.0478e+00 2.4524e+00 151 1.7931e-03 1.4385e-03 1.2768e-04 1.8375e-04 7.0462e+00 1.8289e+00
152 1.8552e-03 1.4177e-03 1.2726e-04 3.5036e-04 7.0478e+00 2.4524e+00 152 1.7935e-03 1.4384e-03 1.2711e-04 1.8373e-04 7.0461e+00 1.8289e+00
153 1.8555e-03 1.4176e-03 1.2675e-04 3.5033e-04 7.0478e+00 2.4524e+00 153 1.7938e-03 1.4383e-03 1.2661e-04 1.8372e-04 7.0461e+00 1.8289e+00
154 1.8557e-03 1.4176e-03 1.2629e-04 3.5032e-04 7.0478e+00 2.4524e+00 154 1.7941e-03 1.4382e-03 1.2617e-04 1.8372e-04 7.0461e+00 1.8289e+00
155 1.8559e-03 1.4176e-03 1.2588e-04 3.5030e-04 7.0477e+00 2.4524e+00 155 1.7944e-03 1.4381e-03 1.2578e-04 1.8371e-04 7.0461e+00 1.8289e+00
156 1.8561e-03 1.4175e-03 1.2552e-04 3.5029e-04 7.0477e+00 2.4524e+00 156 1.7947e-03 1.4380e-03 1.2543e-04 1.8370e-04 7.0461e+00 1.8289e+00
157 1.8563e-03 1.4175e-03 1.2520e-04 3.5028e-04 7.0477e+00 2.4524e+00 157 1.7950e-03 1.4378e-03 1.2512e-04 1.8370e-04 7.0461e+00 1.8289e+00
158 1.8565e-03 1.4174e-03 1.2492e-04 3.5027e-04 7.0477e+00 2.4524e+00 158 1.7953e-03 1.4377e-03 1.2484e-04 1.8369e-04 7.0461e+00 1.8289e+00
159 1.8567e-03 1.4173e-03 1.2467e-04 3.5026e-04 7.0477e+00 2.4524e+00 159 1.7955e-03 1.4376e-03 1.2460e-04 1.8369e-04 7.0461e+00 1.8289e+00
160 1.8569e-03 1.4173e-03 1.2444e-04 3.5025e-04 7.0477e+00 2.4524e+00 160 1.7958e-03 1.4374e-03 1.2438e-04 1.8369e-04 7.0460e+00 1.8289e+00
161 1.8571e-03 1.4172e-03 1.2425e-04 3.5025e-04 7.0477e+00 2.4524e+00 161 1.7960e-03 1.4372e-03 1.2419e-04 1.8369e-04 7.0460e+00 1.8289e+00
162 1.8572e-03 1.4171e-03 1.2407e-04 3.5024e-04 7.0477e+00 2.4524e+00 162 1.7963e-03 1.4371e-03 1.2402e-04 1.8368e-04 7.0460e+00 1.8289e+00
163 1.8574e-03 1.4170e-03 1.2391e-04 3.5024e-04 7.0477e+00 2.4524e+00 163 1.7965e-03 1.4369e-03 1.2387e-04 1.8368e-04 7.0460e+00 1.8289e+00
164 1.8575e-03 1.4169e-03 1.2377e-04 3.5023e-04 7.0477e+00 2.4524e+00 164 1.7967e-03 1.4368e-03 1.2374e-04 1.8368e-04 7.0460e+00 1.8289e+00
165 1.8577e-03 1.4168e-03 1.2365e-04 3.5023e-04 7.0477e+00 2.4524e+00 165 1.7970e-03 1.4366e-03 1.2362e-04 1.8368e-04 7.0460e+00 1.8289e+00
166 1.8578e-03 1.4168e-03 1.2354e-04 3.5023e-04 7.0477e+00 2.4524e+00 166 1.7972e-03 1.4364e-03 1.2351e-04 1.8368e-04 7.0460e+00 1.8289e+00
167 1.8580e-03 1.4167e-03 1.2345e-04 3.5023e-04 7.0477e+00 2.4524e+00 167 1.7974e-03 1.4363e-03 1.2342e-04 1.8368e-04 7.0460e+00 1.8289e+00
168 1.8581e-03 1.4166e-03 1.2336e-04 3.5023e-04 7.0477e+00 2.4524e+00 168 1.7976e-03 1.4361e-03 1.2334e-04 1.8368e-04 7.0460e+00 1.8289e+00
169 1.8582e-03 1.4165e-03 1.2328e-04 3.5023e-04 7.0477e+00 2.4524e+00 169 1.7978e-03 1.4359e-03 1.2326e-04 1.8368e-04 7.0460e+00 1.8289e+00
170 1.8583e-03 1.4164e-03 1.2322e-04 3.5023e-04 7.0477e+00 2.4524e+00 170 1.7980e-03 1.4358e-03 1.2320e-04 1.8368e-04 7.0460e+00 1.8289e+00
171 1.8585e-03 1.4163e-03 1.2316e-04 3.5023e-04 7.0477e+00 2.4524e+00 171 1.7982e-03 1.4356e-03 1.2314e-04 1.8368e-04 7.0460e+00 1.8289e+00
172 1.8586e-03 1.4162e-03 1.2310e-04 3.5023e-04 7.0477e+00 2.4524e+00 172 1.7984e-03 1.4354e-03 1.2309e-04 1.8368e-04 7.0460e+00 1.8289e+00
173 1.8587e-03 1.4161e-03 1.2306e-04 3.5023e-04 7.0477e+00 2.4524e+00 173 1.7986e-03 1.4353e-03 1.2304e-04 1.8369e-04 7.0460e+00 1.8289e+00
174 1.8588e-03 1.4160e-03 1.2301e-04 3.5023e-04 7.0477e+00 2.4524e+00 174 1.7988e-03 1.4351e-03 1.2300e-04 1.8369e-04 7.0460e+00 1.8289e+00
175 1.8590e-03 1.4159e-03 1.2298e-04 3.5023e-04 7.0477e+00 2.4524e+00 175 1.7990e-03 1.4349e-03 1.2297e-04 1.8369e-04 7.0460e+00 1.8289e+00
176 1.8591e-03 1.4158e-03 1.2294e-04 3.5023e-04 7.0477e+00 2.4524e+00 176 1.7992e-03 1.4348e-03 1.2294e-04 1.8369e-04 7.0460e+00 1.8289e+00
177 1.8592e-03 1.4157e-03 1.2291e-04 3.5023e-04 7.0477e+00 2.4524e+00 177 1.7993e-03 1.4346e-03 1.2291e-04 1.8369e-04 7.0460e+00 1.8289e+00
178 1.8593e-03 1.4156e-03 1.2289e-04 3.5023e-04 7.0477e+00 2.4524e+00 178 1.7995e-03 1.4344e-03 1.2288e-04 1.8369e-04 7.0460e+00 1.8289e+00
179 1.8594e-03 1.4155e-03 1.2286e-04 3.5024e-04 7.0477e+00 2.4524e+00 179 1.7997e-03 1.4343e-03 1.2286e-04 1.8369e-04 7.0460e+00 1.8289e+00
180 1.8595e-03 1.4154e-03 1.2284e-04 3.5024e-04 7.0477e+00 2.4524e+00 180 1.7999e-03 1.4341e-03 1.2284e-04 1.8370e-04 7.0461e+00 1.8289e+00
181 1.8596e-03 1.4153e-03 1.2283e-04 3.5024e-04 7.0477e+00 2.4524e+00 181 1.8001e-03 1.4339e-03 1.2282e-04 1.8370e-04 7.0461e+00 1.8289e+00
182 1.8597e-03 1.4152e-03 1.2281e-04 3.5024e-04 7.0477e+00 2.4524e+00 182 1.8002e-03 1.4338e-03 1.2281e-04 1.8370e-04 7.0461e+00 1.8289e+00
183 1.8598e-03 1.4151e-03 1.2279e-04 3.5024e-04 7.0477e+00 2.4524e+00 183 1.8004e-03 1.4336e-03 1.2279e-04 1.8370e-04 7.0461e+00 1.8289e+00
184 1.8599e-03 1.4150e-03 1.2278e-04 3.5025e-04 7.0477e+00 2.4524e+00 184 1.8006e-03 1.4335e-03 1.2278e-04 1.8370e-04 7.0461e+00 1.8289e+00
185 1.8601e-03 1.4150e-03 1.2277e-04 3.5025e-04 7.0477e+00 2.4524e+00 185 1.8008e-03 1.4333e-03 1.2277e-04 1.8371e-04 7.0461e+00 1.8289e+00
186 1.8602e-03 1.4149e-03 1.2276e-04 3.5025e-04 7.0477e+00 2.4524e+00 186 1.8009e-03 1.4331e-03 1.2276e-04 1.8371e-04 7.0461e+00 1.8289e+00
187 1.8603e-03 1.4148e-03 1.2275e-04 3.5025e-04 7.0477e+00 2.4524e+00 187 1.8011e-03 1.4330e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00
188 1.8604e-03 1.4147e-03 1.2274e-04 3.5026e-04 7.0477e+00 2.4524e+00 188 1.8013e-03 1.4328e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00
189 1.8605e-03 1.4146e-03 1.2274e-04 3.5026e-04 7.0477e+00 2.4524e+00 189 1.8014e-03 1.4327e-03 1.2274e-04 1.8371e-04 7.0461e+00 1.8289e+00
190 1.8606e-03 1.4145e-03 1.2273e-04 3.5026e-04 7.0477e+00 2.4524e+00 190 1.8016e-03 1.4325e-03 1.2273e-04 1.8371e-04 7.0461e+00 1.8289e+00
191 1.8607e-03 1.4144e-03 1.2273e-04 3.5026e-04 7.0477e+00 2.4524e+00 191 1.8018e-03 1.4324e-03 1.2273e-04 1.8372e-04 7.0461e+00 1.8289e+00
192 1.8608e-03 1.4143e-03 1.2272e-04 3.5027e-04 7.0477e+00 2.4524e+00 192 1.8019e-03 1.4322e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00
193 1.8608e-03 1.4142e-03 1.2272e-04 3.5027e-04 7.0477e+00 2.4524e+00 193 1.8021e-03 1.4321e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00
194 1.8609e-03 1.4141e-03 1.2271e-04 3.5027e-04 7.0477e+00 2.4524e+00 194 1.8022e-03 1.4319e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00
195 1.8610e-03 1.4140e-03 1.2271e-04 3.5027e-04 7.0477e+00 2.4524e+00 195 1.8024e-03 1.4318e-03 1.2271e-04 1.8372e-04 7.0461e+00 1.8289e+00
196 1.8611e-03 1.4140e-03 1.2271e-04 3.5028e-04 7.0477e+00 2.4524e+00 196 1.8025e-03 1.4316e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00
197 1.8612e-03 1.4139e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00 197 1.8027e-03 1.4315e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00
198 1.8613e-03 1.4138e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00 198 1.8028e-03 1.4313e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00
199 1.8614e-03 1.4137e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00 199 1.8030e-03 1.4312e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00
200 1.8615e-03 1.4136e-03 1.2270e-04 3.5028e-04 7.0477e+00 2.4524e+00 200 1.8032e-03 1.4310e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00

213
phreeqc3-examples/ex16.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -78,19 +79,19 @@ Initial solution 1.
pH = 6.200 pH = 6.200
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 37 Specific Conductance (µS/cm, 25°C) = 38
Density (g/cm³) = 0.99708 Density (g/cm³) = 0.99708
Volume (L) = 1.00300 Volume (L) = 1.00300
Viscosity (mPa s) = 0.89033 Viscosity (mPa s) = 0.89038
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 4.852e-04 Ionic strength (mol/kgw) = 4.855e-04
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 7.825e-04 Total carbon (mol/kg) = 7.828e-04
Total CO2 (mol/kg) = 7.825e-04 Total CO2 (mol/kg) = 7.828e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.400e-05 Electrical balance (eq) = 1.400e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.90
Iterations = 7 Iterations = 8
Total H = 1.110139e+02 Total H = 1.110139e+02
Total O = 5.550924e+01 Total O = 5.550924e+01
@ -102,54 +103,56 @@ Initial solution 1.
H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00 H+ 6.465e-07 6.310e-07 -6.189 -6.200 -0.011 0.00
OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12 OH- 1.645e-08 1.604e-08 -7.784 -7.795 -0.011 -4.12
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 7.825e-04 C(4) 7.828e-04
CO2 4.540e-04 4.540e-04 -3.343 -3.343 0.000 34.43 CO2 4.542e-04 4.543e-04 -3.343 -3.343 0.000 34.43
HCO3- 3.281e-04 3.200e-04 -3.484 -3.495 -0.011 24.54 HCO3- 3.283e-04 3.202e-04 -3.484 -3.495 -0.011 24.57
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47
MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47 CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 122.63
NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00 NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73
CO3-2 2.628e-08 2.379e-08 -7.580 -7.624 -0.043 -4.11 CO3-2 2.629e-08 2.380e-08 -7.580 -7.623 -0.043 -3.97
(CO2)2 3.783e-09 3.783e-09 -8.422 -8.422 0.000 68.87 KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 (CO2)2 3.787e-09 3.788e-09 -8.422 -8.422 0.000 68.87
MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60
MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09
Ca 7.800e-05 Ca 7.800e-05
Ca+2 7.760e-05 7.023e-05 -4.110 -4.153 -0.043 -18.17 Ca+2 7.780e-05 7.042e-05 -4.109 -4.152 -0.043 -18.17
CaHCO3+ 2.940e-07 2.868e-07 -6.532 -6.542 -0.011 9.66 CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50
CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50 CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 122.63
CaCO3 2.806e-09 2.807e-09 -8.552 -8.552 0.000 -14.60 CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60
CaOH+ 1.894e-11 1.847e-11 -10.723 -10.733 -0.011 (0) CaOH+ 1.899e-11 1.852e-11 -10.721 -10.732 -0.011 (0)
CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0)
Cl 1.400e-05 Cl 1.400e-05
Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07
HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0) HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0)
H(0) 5.636e-24 H(0) 5.636e-24
H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61 H2 2.818e-24 2.818e-24 -23.550 -23.550 0.000 28.61
K 2.800e-05 K 2.800e-05
K+ 2.800e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 K+ 2.799e-05 2.730e-05 -4.553 -4.564 -0.011 9.00
KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32 KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03
KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13
Mg 2.900e-05 Mg 2.900e-05
Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86 Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86
MgHCO3+ 1.003e-07 9.779e-08 -6.999 -7.010 -0.011 5.47 MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47
MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83 MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92
MgCO3 5.927e-10 5.927e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09
MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0) MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0)
Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91 Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04
Na 1.340e-04 Na 1.340e-04
Na+ 1.340e-04 1.307e-04 -3.873 -3.884 -0.011 -1.49 Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49
NaHCO3 2.795e-08 2.796e-08 -7.554 -7.554 0.000 28.00 NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73
NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50 NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22
NaOH 2.096e-22 2.096e-22 -21.679 -21.679 0.000 (0) NaOH 2.095e-22 2.096e-22 -21.679 -21.679 0.000 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40
S(6) 1.000e-05 S(6) 1.000e-05
SO4-2 9.823e-06 8.889e-06 -5.008 -5.051 -0.043 14.75 SO4-2 9.805e-06 8.872e-06 -5.009 -5.052 -0.043 15.25
CaSO4 1.110e-07 1.110e-07 -6.955 -6.955 0.000 7.50 CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50
MgSO4 6.076e-08 6.077e-08 -7.216 -7.216 0.000 -0.83 MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92
NaSO4- 4.656e-09 4.537e-09 -8.332 -8.343 -0.011 14.50 NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22
KSO4- 9.153e-10 8.919e-10 -9.038 -9.050 -0.011 17.32 KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13
HSO4- 5.592e-10 5.453e-10 -9.252 -9.263 -0.011 40.27 HSO4- 5.581e-10 5.443e-10 -9.253 -9.264 -0.011 40.27
Mg(SO4)2-2 1.963e-12 1.779e-12 -11.707 -11.750 -0.043 33.91 Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04
CaHSO4+ 4.721e-13 4.604e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0)
Si 2.730e-04 Si 2.730e-04
H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08
H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96 H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96
@ -167,13 +170,13 @@ Si 2.730e-04
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.87 -3.34 -1.47 CO2 CO2(g) -1.87 -3.34 -1.47 CO2
Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2 Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2
Epsomite -7.90 -9.63 -1.74 MgSO4:7H2O Epsomite -7.90 -9.64 -1.74 MgSO4:7H2O
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O
H2(g) -20.45 -23.55 -3.10 H2 H2(g) -20.45 -23.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -10.32 -8.75 1.57 NaCl Halite -10.32 -8.75 1.57 NaCl
Hexahydrite -8.07 -9.63 -1.57 MgSO4:6H2O Hexahydrite -8.07 -9.64 -1.57 MgSO4:6H2O
Kieserite -8.47 -9.63 -1.16 MgSO4:H2O Kieserite -8.47 -9.64 -1.16 MgSO4:H2O
Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O
O2(g) -42.39 -45.28 -2.89 O2 O2(g) -42.39 -45.28 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2 Quartz 0.42 -3.56 -3.98 SiO2
@ -206,19 +209,19 @@ Initial solution 2.
pH = 6.800 pH = 6.800
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 95 Specific Conductance (µS/cm, 25°C) = 97
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89066 Viscosity (mPa s) = 0.89080
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.313e-03 Ionic strength (mol/kgw) = 1.317e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 1.199e-03 Total carbon (mol/kg) = 1.200e-03
Total CO2 (mol/kg) = 1.199e-03 Total CO2 (mol/kg) = 1.200e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.400e-05 Electrical balance (eq) = -1.400e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.73
Iterations = 6 (13 overall) Iterations = 6 (14 overall)
Total H = 1.110150e+02 Total H = 1.110150e+02
Total O = 5.551125e+01 Total O = 5.551125e+01
@ -228,80 +231,82 @@ Initial solution 2.
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00 H+ 1.647e-07 1.585e-07 -6.783 -6.800 -0.017 0.00
OH- 6.652e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10 OH- 6.653e-08 6.386e-08 -7.177 -7.195 -0.018 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 1.199e-03 C(4) 1.200e-03
HCO3- 8.907e-04 8.558e-04 -3.050 -3.068 -0.017 24.56 HCO3- 8.924e-04 8.574e-04 -3.049 -3.067 -0.017 24.58
CO2 3.049e-04 3.050e-04 -3.516 -3.516 0.000 34.43 CO2 3.055e-04 3.055e-04 -3.515 -3.515 0.000 34.43
CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 122.64
MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48 MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48
CO3-2 2.972e-07 2.532e-07 -6.527 -6.596 -0.069 -4.05 CO3-2 2.978e-07 2.537e-07 -6.526 -6.596 -0.070 -3.92
NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00 NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73
CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60
MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03
(CO2)2 1.707e-09 1.707e-09 -8.768 -8.768 0.000 68.87 MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09
(CO2)2 1.713e-09 1.713e-09 -8.766 -8.766 0.000 68.87
Ca 2.600e-04 Ca 2.600e-04
Ca+2 2.567e-04 2.187e-04 -3.591 -3.660 -0.070 -18.13 Ca+2 2.584e-04 2.201e-04 -3.588 -3.657 -0.070 -18.13
CaHCO3+ 2.484e-06 2.388e-06 -5.605 -5.622 -0.017 9.68 CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50
CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50 CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 122.64
CaCO3 9.300e-08 9.302e-08 -7.032 -7.031 0.000 -14.60 CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60
CaOH+ 2.385e-10 2.290e-10 -9.623 -9.640 -0.018 (0) CaOH+ 2.400e-10 2.305e-10 -9.620 -9.637 -0.018 (0)
CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0) CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0)
Cl 3.000e-05 Cl 3.000e-05
Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08
HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0) HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0)
H(0) 3.555e-25 H(0) 3.555e-25
H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61 H2 1.778e-25 1.778e-25 -24.750 -24.750 0.000 28.61
K 4.000e-05 K 4.000e-05
K+ 4.000e-05 3.840e-05 -4.398 -4.416 -0.018 9.01 K+ 3.998e-05 3.838e-05 -4.398 -4.416 -0.018 9.01
KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43 KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03
KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15
Mg 7.101e-05 Mg 7.101e-05
Mg+2 7.005e-05 5.974e-05 -4.155 -4.224 -0.069 -21.81 Mg+2 7.005e-05 5.973e-05 -4.155 -4.224 -0.069 -21.81
MgHCO3+ 6.230e-07 5.982e-07 -6.205 -6.223 -0.018 5.48 MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48
MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83 MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92
MgCO3 1.443e-08 1.444e-08 -7.841 -7.841 0.000 -17.09 MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09
MgOH+ 1.424e-09 1.369e-09 -8.847 -8.864 -0.017 (0) MgOH+ 1.424e-09 1.368e-09 -8.847 -8.864 -0.017 (0)
Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32 Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35
Na 2.590e-04 Na 2.590e-04
Na+ 2.589e-04 2.486e-04 -3.587 -3.604 -0.018 -1.47 Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47
NaHCO3 1.422e-07 1.423e-07 -6.847 -6.847 0.000 28.00 NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73
NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55 NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40
NaOH 1.587e-21 1.588e-21 -20.799 -20.799 0.000 (0) NaOH 1.587e-21 1.587e-21 -20.800 -20.799 0.000 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40
S(6) 2.500e-05 S(6) 2.500e-05
SO4-2 2.387e-05 2.032e-05 -4.622 -4.692 -0.070 14.81 SO4-2 2.380e-05 2.026e-05 -4.624 -4.693 -0.070 15.76
CaSO4 7.901e-07 7.903e-07 -6.102 -6.102 0.000 7.50 CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50
MgSO4 3.177e-07 3.179e-07 -6.498 -6.498 0.000 -0.83 MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92
NaSO4- 2.060e-08 1.974e-08 -7.686 -7.705 -0.018 14.55 NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40
KSO4- 2.993e-09 2.869e-09 -8.524 -8.542 -0.018 18.43 KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15
HSO4- 3.262e-10 3.132e-10 -9.487 -9.504 -0.018 40.28 HSO4- 3.251e-10 3.121e-10 -9.488 -9.506 -0.018 40.28
Mg(SO4)2-2 2.490e-11 2.128e-11 -10.604 -10.672 -0.068 35.32 Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35
CaHSO4+ 8.575e-13 8.234e-13 -12.067 -12.084 -0.018 (0) CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0)
Si 4.100e-04 Si 4.100e-04
H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08
H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98
H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.069 (0) H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.070 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -4.07 -8.35 -4.28 CaSO4 Anhydrite -4.07 -8.35 -4.28 CaSO4
Aragonite -1.92 -10.26 -8.34 CaCO3 Aragonite -1.92 -10.25 -8.34 CaCO3
Arcanite -11.64 -13.52 -1.88 K2SO4 Arcanite -11.65 -13.53 -1.88 K2SO4
Calcite -1.78 -10.26 -8.48 CaCO3 Calcite -1.77 -10.25 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2 Chalcedony 0.16 -3.39 -3.55 SiO2
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
CO2(g) -2.05 -3.52 -1.47 CO2 CO2(g) -2.05 -3.51 -1.47 CO2
Dolomite -3.99 -21.08 -17.08 CaMg(CO3)2 Dolomite -3.99 -21.07 -17.08 CaMg(CO3)2
Epsomite -7.18 -8.92 -1.74 MgSO4:7H2O Epsomite -7.18 -8.92 -1.74 MgSO4:7H2O
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O
H2(g) -21.65 -24.75 -3.10 H2 H2(g) -21.65 -24.75 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -9.71 -8.14 1.57 NaCl Halite -9.72 -8.15 1.57 NaCl
Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O
Kieserite -7.75 -8.92 -1.16 MgSO4:H2O Kieserite -7.76 -8.92 -1.16 MgSO4:H2O
Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O
O2(g) -39.99 -42.88 -2.89 O2 O2(g) -39.99 -42.88 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2 Quartz 0.59 -3.39 -3.98 SiO2
@ -328,7 +333,7 @@ Solution 1:
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 C(4) 7.828e-04 + 0.000e+00 = 7.828e-04
Ca 7.800e-05 + -2.550e-06 = 7.545e-05 Ca 7.800e-05 + -2.550e-06 = 7.545e-05
Cl 1.400e-05 + 0.000e+00 = 1.400e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
@ -347,7 +352,7 @@ Solution 2:
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04 Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 C(4) 1.200e-03 + 0.000e+00 = 1.200e-03
Ca 2.600e-04 + 0.000e+00 = 2.600e-04 Ca 2.600e-04 + 0.000e+00 = 2.600e-04
Cl 3.000e-05 + 0.000e+00 = 3.000e-05 Cl 3.000e-05 + 0.000e+00 = 3.000e-05
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
@ -364,12 +369,12 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71) Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72)
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77)
Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , ) Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , )
Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , ) Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , )
CO2(g) 3.006e-04 2.363e-04 3.656e-04 CO2 ( -1.87, -2.05) CO2(g) 3.009e-04 2.365e-04 3.659e-04 CO2 ( -1.87, -2.05)
Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 ( -3.30, -1.78) Calcite 1.161e-04 1.007e-04 1.309e-04 CaCO3 ( -3.30, -1.77)
Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , ) Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , )
Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , ) Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , )
@ -390,7 +395,7 @@ Solution 1:
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04 Alkalinity 3.280e-04 + 8.200e-06 = 3.362e-04
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 7.825e-04 + 0.000e+00 = 7.825e-04 C(4) 7.828e-04 + 0.000e+00 = 7.828e-04
Ca 7.800e-05 + -2.550e-06 = 7.545e-05 Ca 7.800e-05 + -2.550e-06 = 7.545e-05
Cl 1.400e-05 + 0.000e+00 = 1.400e-05 Cl 1.400e-05 + 0.000e+00 = 1.400e-05
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
@ -409,7 +414,7 @@ Solution 2:
Al 0.000e+00 + 0.000e+00 = 0.000e+00 Al 0.000e+00 + 0.000e+00 = 0.000e+00
Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04 Alkalinity 8.951e-04 + -1.480e-05 = 8.803e-04
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 1.199e-03 + 0.000e+00 = 1.199e-03 C(4) 1.200e-03 + 0.000e+00 = 1.200e-03
Ca 2.600e-04 + 0.000e+00 = 2.600e-04 Ca 2.600e-04 + 0.000e+00 = 2.600e-04
Cl 3.000e-05 + 0.000e+00 = 3.000e-05 Cl 3.000e-05 + 0.000e+00 = 3.000e-05
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00 H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
@ -426,11 +431,11 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.71) Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72)
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77)
Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , ) Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , )
CO2(g) 3.140e-04 2.490e-04 3.795e-04 CO2 ( -1.87, -2.05) CO2(g) 3.143e-04 2.493e-04 3.798e-04 CO2 ( -1.87, -2.05)
Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.78) Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.77)
Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 ( -0.01, 0.16) Chalcedony -1.084e-04 -1.473e-04 -6.906e-05 SiO2 ( -0.01, 0.16)
Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , ) Biotite 1.370e-05 1.317e-05 1.370e-05 KMg3AlSi3O10(OH)2 ( , )
Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , ) Plagioclase 1.758e-04 1.582e-04 1.935e-04 Na0.62Ca0.38Al1.38Si2.62O ( , )

29
phreeqc3-examples/ex17.out
View File

@ -14,6 +14,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
END END
------------------------------------ ------------------------------------
Reading input data for simulation 1. Reading input data for simulation 1.
@ -90,10 +91,10 @@ Initial solution 1. Black Sea water
pH = 8.000 pH = 8.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 30482 Specific Conductance (µS/cm, 25°C) = 29777
Density (g/cm³) = 1.01090 Density (g/cm³) = 1.01091
Volume (L) = 1.00790 Volume (L) = 1.00789
Viscosity (mPa s) = 0.92638 Viscosity (mPa s) = 0.92658
Activity of water = 0.990 Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01 Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -138,8 +139,8 @@ Mg 2.807e-02
Na 2.544e-01 Na 2.544e-01
Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74
S(6) 1.527e-02 S(6) 1.527e-02
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45
HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -212,14 +213,14 @@ Initial solution 2. Composition during halite precipitation
pH = 5.000 pH = 5.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189938 Specific Conductance (µS/cm, 25°C) = 150248
Density (g/cm³) = 1.27454 Density (g/cm³) = 1.27237
Volume (L) = 1.12971 Volume (L) = 1.13163
Viscosity (mPa s) = 3.68619 Viscosity (mPa s) = 3.75438
Activity of water = 0.678 Activity of water = 0.678
Ionic strength (mol/kgw) = 1.111e+01 Ionic strength (mol/kgw) = 1.111e+01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.522e-06 Total alkalinity (eq/kg) = 7.463e-06
Total CO2 (mol/kg) = 6.950e-06 Total CO2 (mol/kg) = 6.950e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 4.629e-02 Electrical balance (eq) = 4.629e-02
@ -258,8 +259,8 @@ Mg 2.354e+00
Na 2.720e+00 Na 2.720e+00
Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22 Na+ 2.720e+00 8.832e+00 0.435 0.946 0.511 2.22
S(6) 8.986e-01 S(6) 8.986e-01
SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 28.39 SO4-2 8.986e-01 2.396e-03 -0.046 -2.621 -2.574 30.53
HSO4- 2.838e-06 2.282e-06 -5.547 -5.642 -0.095 42.44 HSO4- 2.897e-06 2.329e-06 -5.538 -5.633 -0.095 42.44
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -324,7 +325,7 @@ Solution 2: Composition during halite precipitation
Input Delta Input+Delta Input Delta Input+Delta
pH 5.000e+00 + 0.000e+00 = 5.000e+00 pH 5.000e+00 + 0.000e+00 = 5.000e+00
Alkalinity 7.522e-06 + -1.880e-07 = 7.334e-06 Alkalinity 7.463e-06 + -1.866e-07 = 7.277e-06
Br 3.785e-02 + 9.440e-04 = 3.880e-02 Br 3.785e-02 + 9.440e-04 = 3.880e-02
C(4) 6.950e-06 + 1.737e-07 = 7.123e-06 C(4) 6.950e-06 + 1.737e-07 = 7.123e-06
Ca 0.000e+00 + 0.000e+00 = 0.000e+00 Ca 0.000e+00 + 0.000e+00 = 0.000e+00

361
phreeqc3-examples/ex17b.out
View File

@ -14,6 +14,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
END END
------------------------------------ ------------------------------------
Reading input data for simulation 1. Reading input data for simulation 1.
@ -92,10 +93,10 @@ Initial solution 1. Black Sea water
pH = 8.000 pH = 8.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 30482 Specific Conductance (µS/cm, 25°C) = 29777
Density (g/cm³) = 1.01090 Density (g/cm³) = 1.01091
Volume (L) = 1.00790 Volume (L) = 1.00789
Viscosity (mPa s) = 0.92638 Viscosity (mPa s) = 0.92658
Activity of water = 0.990 Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01 Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -140,8 +141,8 @@ Mg 2.807e-02
Na 2.544e-01 Na 2.544e-01
Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74
S(6) 1.527e-02 S(6) 1.527e-02
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45
HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -255,10 +256,10 @@ Polyhalite -9.73 -23.47 -13.74 0.000e+00 0 0.000e+00
pH = 8.000 Charge balance pH = 8.000 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 30482 Specific Conductance (µS/cm, 25°C) = 29777
Density (g/cm³) = 1.01090 Density (g/cm³) = 1.01091
Volume (L) = 1.00790 Volume (L) = 1.00789
Viscosity (mPa s) = 0.92638 Viscosity (mPa s) = 0.92658
Activity of water = 0.990 Activity of water = 0.990
Ionic strength (mol/kgw) = 3.751e-01 Ionic strength (mol/kgw) = 3.751e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -303,8 +304,8 @@ Mg 2.807e-02
Na 2.544e-01 Na 2.544e-01
Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74 Na+ 2.544e-01 1.837e-01 -0.595 -0.736 -0.141 -0.74
S(6) 1.527e-02 S(6) 1.527e-02
SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 18.12 SO4-2 1.527e-02 2.084e-03 -1.816 -2.681 -0.865 17.45
HSO4- 2.901e-09 1.985e-09 -8.537 -8.702 -0.165 40.79 HSO4- 2.961e-09 2.026e-09 -8.529 -8.693 -0.165 40.79
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -414,10 +415,10 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00
pH = 7.848 Charge balance pH = 7.848 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 73783 Specific Conductance (µS/cm, 25°C) = 73063
Density (g/cm³) = 1.03526 Density (g/cm³) = 1.03527
Volume (L) = 0.35767 Volume (L) = 0.35767
Viscosity (mPa s) = 0.99317 Viscosity (mPa s) = 0.99372
Activity of water = 0.972 Activity of water = 0.972
Ionic strength (mol/kgw) = 1.065e+00 Ionic strength (mol/kgw) = 1.065e+00
Mass of water (kg) = 3.514e-01 Mass of water (kg) = 3.514e-01
@ -445,7 +446,7 @@ Polyhalite -7.26 -21.00 -13.74 0.000e+00 0 0.000e+00
Br 1.252e-03 Br 1.252e-03
Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.39 Br- 1.252e-03 7.919e-04 -2.902 -3.101 -0.199 25.39
C(4) 6.589e-04 C(4) 6.589e-04
HCO3- 6.116e-04 3.357e-04 -3.214 -3.474 -0.260 27.27 HCO3- 6.116e-04 3.357e-04 -3.214 -3.474 -0.260 27.28
CO3-2 1.917e-05 1.083e-06 -4.717 -5.965 -1.248 0.59 CO3-2 1.917e-05 1.083e-06 -4.717 -5.965 -1.248 0.59
MgCO3 1.884e-05 1.884e-05 -4.725 -4.725 0.000 -17.09 MgCO3 1.884e-05 1.884e-05 -4.725 -4.725 0.000 -17.09
CO2 9.195e-06 1.076e-05 -5.036 -4.968 0.068 34.43 CO2 9.195e-06 1.076e-05 -5.036 -4.968 0.068 34.43
@ -462,8 +463,8 @@ Mg 7.987e-02
Na 7.238e-01 Na 7.238e-01
Na+ 7.238e-01 5.140e-01 -0.140 -0.289 -0.149 -0.27 Na+ 7.238e-01 5.140e-01 -0.140 -0.289 -0.149 -0.27
S(6) 4.345e-02 S(6) 4.345e-02
SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.70 SO4-2 4.345e-02 2.642e-03 -1.362 -2.578 -1.216 19.50
HSO4- 5.845e-09 3.572e-09 -8.233 -8.447 -0.214 41.13 HSO4- 5.966e-09 3.646e-09 -8.224 -8.438 -0.214 41.13
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -573,10 +574,10 @@ Polyhalite -6.70 -20.44 -13.74 0.000e+00 0 0.000e+00
pH = 7.793 Charge balance pH = 7.793 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 88277 Specific Conductance (µS/cm, 25°C) = 88035
Density (g/cm³) = 1.04463 Density (g/cm³) = 1.04464
Volume (L) = 0.28547 Volume (L) = 0.28547
Viscosity (mPa s) = 1.02147 Viscosity (mPa s) = 1.02215
Activity of water = 0.965 Activity of water = 0.965
Ionic strength (mol/kgw) = 1.340e+00 Ionic strength (mol/kgw) = 1.340e+00
Mass of water (kg) = 2.794e-01 Mass of water (kg) = 2.794e-01
@ -621,8 +622,8 @@ Mg 1.005e-01
Na 9.105e-01 Na 9.105e-01
Na+ 9.105e-01 6.552e-01 -0.041 -0.184 -0.143 -0.14 Na+ 9.105e-01 6.552e-01 -0.041 -0.184 -0.143 -0.14
S(6) 5.466e-02 S(6) 5.466e-02
SO4-2 5.466e-02 2.683e-03 -1.262 -2.571 -1.309 20.17 SO4-2 5.466e-02 2.683e-03 -1.262 -2.571 -1.309 20.11
HSO4- 6.924e-09 4.119e-09 -8.160 -8.385 -0.226 41.22 HSO4- 7.066e-09 4.204e-09 -8.151 -8.376 -0.226 41.22
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -732,10 +733,10 @@ Polyhalite -5.93 -19.68 -13.74 0.000e+00 0 0.000e+00
pH = 7.710 Charge balance pH = 7.710 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 110217 Specific Conductance (µS/cm, 25°C) = 111017
Density (g/cm³) = 1.06017 Density (g/cm³) = 1.06016
Volume (L) = 0.21331 Volume (L) = 0.21331
Viscosity (mPa s) = 1.07209 Viscosity (mPa s) = 1.07296
Activity of water = 0.952 Activity of water = 0.952
Ionic strength (mol/kgw) = 1.805e+00 Ionic strength (mol/kgw) = 1.805e+00
Mass of water (kg) = 2.073e-01 Mass of water (kg) = 2.073e-01
@ -765,7 +766,7 @@ Br 2.123e-03
C(4) 5.530e-04 C(4) 5.530e-04
HCO3- 5.064e-04 2.392e-04 -3.295 -3.621 -0.326 28.42 HCO3- 5.064e-04 2.392e-04 -3.295 -3.621 -0.326 28.42
MgCO3 2.004e-05 2.004e-05 -4.698 -4.698 0.000 -17.09 MgCO3 2.004e-05 2.004e-05 -4.698 -4.698 0.000 -17.09
CO3-2 1.833e-05 5.618e-07 -4.737 -6.250 -1.514 2.21 CO3-2 1.833e-05 5.618e-07 -4.737 -6.250 -1.514 2.22
CO2 8.248e-06 1.076e-05 -5.084 -4.968 0.115 34.43 CO2 8.248e-06 1.076e-05 -5.084 -4.968 0.115 34.43
Ca 2.664e-02 Ca 2.664e-02
Ca+2 2.664e-02 6.991e-03 -1.575 -2.155 -0.581 -16.03 Ca+2 2.664e-02 6.991e-03 -1.575 -2.155 -0.581 -16.03
@ -780,8 +781,8 @@ Mg 1.354e-01
Na 1.227e+00 Na 1.227e+00
Na+ 1.227e+00 9.140e-01 0.089 -0.039 -0.128 0.06 Na+ 1.227e+00 9.140e-01 0.089 -0.039 -0.128 0.06
S(6) 7.367e-02 S(6) 7.367e-02
SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 20.87 SO4-2 7.367e-02 2.673e-03 -1.133 -2.573 -1.440 21.01
HSO4- 8.654e-09 4.964e-09 -8.063 -8.304 -0.241 41.36 HSO4- 8.832e-09 5.066e-09 -8.054 -8.295 -0.241 41.36
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -891,10 +892,10 @@ Polyhalite -4.92 -18.67 -13.74 0.000e+00 0 0.000e+00
pH = 7.595 Charge balance pH = 7.595 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 147344 Specific Conductance (µS/cm, 25°C) = 149892
Density (g/cm³) = 1.09024 Density (g/cm³) = 1.09018
Volume (L) = 0.14119 Volume (L) = 0.14120
Viscosity (mPa s) = 1.18521 Viscosity (mPa s) = 1.18635
Activity of water = 0.923 Activity of water = 0.923
Ionic strength (mol/kgw) = 2.742e+00 Ionic strength (mol/kgw) = 2.742e+00
Mass of water (kg) = 1.352e-01 Mass of water (kg) = 1.352e-01
@ -924,7 +925,7 @@ Br 3.255e-03
C(4) 4.882e-04 C(4) 4.882e-04
HCO3- 4.370e-04 1.778e-04 -3.360 -3.750 -0.390 29.65 HCO3- 4.370e-04 1.778e-04 -3.360 -3.750 -0.390 29.65
MgCO3 2.558e-05 2.558e-05 -4.592 -4.592 0.000 -17.09 MgCO3 2.558e-05 2.558e-05 -4.592 -4.592 0.000 -17.09
CO3-2 1.848e-05 3.201e-07 -4.733 -6.495 -1.761 3.92 CO3-2 1.848e-05 3.201e-07 -4.733 -6.495 -1.761 3.93
CO2 7.188e-06 1.076e-05 -5.143 -4.968 0.175 34.43 CO2 7.188e-06 1.076e-05 -5.143 -4.968 0.175 34.43
Ca 3.443e-02 Ca 3.443e-02
Ca+2 3.443e-02 1.227e-02 -1.463 -1.911 -0.448 -15.60 Ca+2 3.443e-02 1.227e-02 -1.463 -1.911 -0.448 -15.60
@ -939,8 +940,8 @@ Mg 2.076e-01
Na 1.881e+00 Na 1.881e+00
Na+ 1.881e+00 1.553e+00 0.274 0.191 -0.083 0.40 Na+ 1.881e+00 1.553e+00 0.274 0.191 -0.083 0.40
S(6) 1.067e-01 S(6) 1.067e-01
SO4-2 1.067e-01 2.402e-03 -0.972 -2.619 -1.648 22.05 SO4-2 1.067e-01 2.402e-03 -0.972 -2.619 -1.648 22.52
HSO4- 1.074e-08 5.820e-09 -7.969 -8.235 -0.266 41.57 HSO4- 1.096e-08 5.940e-09 -7.960 -8.226 -0.266 41.57
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1050,10 +1051,10 @@ Polyhalite -4.70 -18.44 -13.74 0.000e+00 0 0.000e+00
pH = 7.573 Charge balance pH = 7.573 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 161102 Specific Conductance (µS/cm, 25°C) = 163822
Density (g/cm³) = 1.10245 Density (g/cm³) = 1.10237
Volume (L) = 0.12316 Volume (L) = 0.12317
Viscosity (mPa s) = 1.23782 Viscosity (mPa s) = 1.23905
Activity of water = 0.909 Activity of water = 0.909
Ionic strength (mol/kgw) = 3.136e+00 Ionic strength (mol/kgw) = 3.136e+00
Mass of water (kg) = 1.172e-01 Mass of water (kg) = 1.172e-01
@ -1098,8 +1099,8 @@ Mg 2.396e-01
Na 2.171e+00 Na 2.171e+00
Na+ 2.171e+00 1.894e+00 0.337 0.277 -0.059 0.52 Na+ 2.171e+00 1.894e+00 0.337 0.277 -0.059 0.52
S(6) 1.162e-01 S(6) 1.162e-01
SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 22.49 SO4-2 1.162e-01 2.210e-03 -0.935 -2.656 -1.721 23.07
HSO4- 1.060e-08 5.624e-09 -7.975 -8.250 -0.275 41.65 HSO4- 1.081e-08 5.739e-09 -7.966 -8.241 -0.275 41.65
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1209,10 +1210,10 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00
pH = 7.546 Charge balance pH = 7.546 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 177871 Specific Conductance (µS/cm, 25°C) = 180062
Density (g/cm³) = 1.11861 Density (g/cm³) = 1.11850
Volume (L) = 0.10514 Volume (L) = 0.10515
Viscosity (mPa s) = 1.31475 Viscosity (mPa s) = 1.31607
Activity of water = 0.890 Activity of water = 0.890
Ionic strength (mol/kgw) = 3.673e+00 Ionic strength (mol/kgw) = 3.673e+00
Mass of water (kg) = 9.912e-02 Mass of water (kg) = 9.912e-02
@ -1240,9 +1241,9 @@ Polyhalite -4.40 -18.15 -13.74 0.000e+00 0 0.000e+00
Br 4.441e-03 Br 4.441e-03
Br- 4.441e-03 3.024e-03 -2.353 -2.519 -0.167 25.96 Br- 4.441e-03 3.024e-03 -2.353 -2.519 -0.167 25.96
C(4) 5.058e-04 C(4) 5.058e-04
HCO3- 4.339e-04 1.533e-04 -3.363 -3.815 -0.452 30.72 HCO3- 4.339e-04 1.533e-04 -3.363 -3.815 -0.452 30.73
MgCO3 4.351e-05 4.351e-05 -4.361 -4.361 0.000 -17.09 MgCO3 4.351e-05 4.351e-05 -4.361 -4.361 0.000 -17.09
CO3-2 2.218e-05 2.465e-07 -4.654 -6.608 -1.954 5.41 CO3-2 2.218e-05 2.465e-07 -4.654 -6.608 -1.954 5.42
CO2 6.266e-06 1.076e-05 -5.203 -4.968 0.235 34.43 CO2 6.266e-06 1.076e-05 -5.203 -4.968 0.235 34.43
Ca 2.998e-02 Ca 2.998e-02
Ca+2 2.998e-02 1.593e-02 -1.523 -1.798 -0.275 -15.20 Ca+2 2.998e-02 1.593e-02 -1.523 -1.798 -0.275 -15.20
@ -1257,8 +1258,8 @@ Mg 2.832e-01
Na 2.566e+00 Na 2.566e+00
Na+ 2.566e+00 2.428e+00 0.409 0.385 -0.024 0.68 Na+ 2.566e+00 2.428e+00 0.409 0.385 -0.024 0.68
S(6) 1.287e-01 S(6) 1.287e-01
SO4-2 1.287e-01 1.987e-03 -0.891 -2.702 -1.811 23.04 SO4-2 1.287e-01 1.987e-03 -0.891 -2.702 -1.811 23.77
HSO4- 1.044e-08 5.390e-09 -7.981 -8.268 -0.287 41.74 HSO4- 1.065e-08 5.501e-09 -7.973 -8.260 -0.287 41.74
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1368,10 +1369,10 @@ Polyhalite -4.00 -17.74 -13.74 0.000e+00 0 0.000e+00
pH = 7.508 Charge balance pH = 7.508 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 198669 Specific Conductance (µS/cm, 25°C) = 198454
Density (g/cm³) = 1.14104 Density (g/cm³) = 1.14090
Volume (L) = 0.08715 Volume (L) = 0.08716
Viscosity (mPa s) = 1.43745 Viscosity (mPa s) = 1.43886
Activity of water = 0.861 Activity of water = 0.861
Ionic strength (mol/kgw) = 4.446e+00 Ionic strength (mol/kgw) = 4.446e+00
Mass of water (kg) = 8.107e-02 Mass of water (kg) = 8.107e-02
@ -1416,8 +1417,8 @@ Mg 3.463e-01
Na 3.138e+00 Na 3.138e+00
Na+ 3.138e+00 3.377e+00 0.497 0.529 0.032 0.88 Na+ 3.138e+00 3.377e+00 0.497 0.529 0.032 0.88
S(6) 1.463e-01 S(6) 1.463e-01
SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 23.76 SO4-2 1.463e-01 1.730e-03 -0.835 -2.762 -1.927 24.69
HSO4- 1.028e-08 5.113e-09 -7.988 -8.291 -0.303 41.85 HSO4- 1.049e-08 5.218e-09 -7.979 -8.282 -0.303 41.85
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1527,10 +1528,10 @@ Polyhalite -3.38 -17.12 -13.74 0.000e+00 0 0.000e+00
pH = 7.454 Charge balance pH = 7.454 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 224762 Specific Conductance (µS/cm, 25°C) = 217024
Density (g/cm³) = 1.17441 Density (g/cm³) = 1.17419
Volume (L) = 0.06920 Volume (L) = 0.06922
Viscosity (mPa s) = 1.66148 Viscosity (mPa s) = 1.66307
Activity of water = 0.811 Activity of water = 0.811
Ionic strength (mol/kgw) = 5.663e+00 Ionic strength (mol/kgw) = 5.663e+00
Mass of water (kg) = 6.302e-02 Mass of water (kg) = 6.302e-02
@ -1575,8 +1576,8 @@ Mg 4.454e-01
Na 4.036e+00 Na 4.036e+00
Na+ 4.036e+00 5.442e+00 0.606 0.736 0.130 1.18 Na+ 4.036e+00 5.442e+00 0.606 0.736 0.130 1.18
S(6) 1.742e-01 S(6) 1.742e-01
SO4-2 1.742e-01 1.429e-03 -0.759 -2.845 -2.086 24.79 SO4-2 1.742e-01 1.429e-03 -0.759 -2.845 -2.086 25.99
HSO4- 1.023e-08 4.788e-09 -7.990 -8.320 -0.330 42.00 HSO4- 1.044e-08 4.886e-09 -7.981 -8.311 -0.330 42.00
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1686,10 +1687,10 @@ Polyhalite -2.55 -16.29 -13.74 0.000e+00 0 0.000e+00
pH = 7.359 Charge balance pH = 7.359 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 249347 Specific Conductance (µS/cm, 25°C) = 226248
Density (g/cm³) = 1.21449 Density (g/cm³) = 1.21418
Volume (L) = 0.05087 Volume (L) = 0.05088
Viscosity (mPa s) = 2.02761 Viscosity (mPa s) = 2.03087
Activity of water = 0.739 Activity of water = 0.739
Ionic strength (mol/kgw) = 7.301e+00 Ionic strength (mol/kgw) = 7.301e+00
Mass of water (kg) = 4.504e-02 Mass of water (kg) = 4.504e-02
@ -1734,8 +1735,8 @@ Mg 6.232e-01
Na 5.118e+00 Na 5.118e+00
Na+ 5.118e+00 9.795e+00 0.709 0.991 0.282 1.53 Na+ 5.118e+00 9.795e+00 0.709 0.991 0.282 1.53
S(6) 1.916e-01 S(6) 1.916e-01
SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 26.00 SO4-2 1.916e-01 1.013e-03 -0.718 -2.994 -2.277 27.52
HSO4- 9.651e-09 4.224e-09 -8.015 -8.374 -0.359 42.17 HSO4- 9.849e-09 4.310e-09 -8.007 -8.365 -0.359 42.17
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -1845,10 +1846,10 @@ Polyhalite -1.68 -15.43 -13.74 0.000e+00 0 0.000e+00
pH = 7.364 Charge balance pH = 7.364 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 236925 Specific Conductance (µS/cm, 25°C) = 214242
Density (g/cm³) = 1.22037 Density (g/cm³) = 1.21997
Volume (L) = 0.03049 Volume (L) = 0.03050
Viscosity (mPa s) = 2.19147 Viscosity (mPa s) = 2.19817
Activity of water = 0.729 Activity of water = 0.729
Ionic strength (mol/kgw) = 7.901e+00 Ionic strength (mol/kgw) = 7.901e+00
Mass of water (kg) = 2.709e-02 Mass of water (kg) = 2.709e-02
@ -1893,8 +1894,8 @@ Mg 1.036e+00
Na 4.391e+00 Na 4.391e+00
Na+ 4.391e+00 9.485e+00 0.643 0.977 0.334 1.64 Na+ 4.391e+00 9.485e+00 0.643 0.977 0.334 1.64
S(6) 2.312e-01 S(6) 2.312e-01
SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 26.41 SO4-2 2.312e-01 1.052e-03 -0.636 -2.978 -2.342 28.04
HSO4- 8.284e-09 4.332e-09 -8.082 -8.363 -0.281 42.22 HSO4- 8.454e-09 4.421e-09 -8.073 -8.354 -0.281 42.22
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2004,10 +2005,10 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00
pH = 7.367 Charge balance pH = 7.367 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 231007 Specific Conductance (µS/cm, 25°C) = 207916
Density (g/cm³) = 1.22383 Density (g/cm³) = 1.22336
Volume (L) = 0.02540 Volume (L) = 0.02541
Viscosity (mPa s) = 2.29181 Viscosity (mPa s) = 2.30055
Activity of water = 0.724 Activity of water = 0.724
Ionic strength (mol/kgw) = 8.219e+00 Ionic strength (mol/kgw) = 8.219e+00
Mass of water (kg) = 2.260e-02 Mass of water (kg) = 2.260e-02
@ -2029,7 +2030,7 @@ Polyhalite -1.34 -15.08 -13.74 0.000e+00 0 0.000e+00
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.396e-06 1.704e-07 -5.855 -6.768 -0.913 7.52 OH- 1.396e-06 1.704e-07 -5.855 -6.768 -0.913 7.53
H+ 3.969e-09 4.297e-08 -8.401 -7.367 1.035 0.00 H+ 3.969e-09 4.297e-08 -8.401 -7.367 1.035 0.00
H2O 5.551e+01 7.235e-01 1.744 -0.141 0.000 18.07 H2O 5.551e+01 7.235e-01 1.744 -0.141 0.000 18.07
Br 1.947e-02 Br 1.947e-02
@ -2052,8 +2053,8 @@ Mg 1.242e+00
Na 4.043e+00 Na 4.043e+00
Na+ 4.043e+00 9.316e+00 0.607 0.969 0.362 1.71 Na+ 4.043e+00 9.316e+00 0.607 0.969 0.362 1.71
S(6) 2.554e-01 S(6) 2.554e-01
SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 26.62 SO4-2 2.554e-01 1.073e-03 -0.593 -2.969 -2.376 28.31
HSO4- 7.711e-09 4.394e-09 -8.113 -8.357 -0.244 42.24 HSO4- 7.870e-09 4.484e-09 -8.104 -8.348 -0.244 42.24
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2139,7 +2140,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.326e-06
Calcite 0.00 -8.41 -8.41 3.446e-04 3.382e-04 -6.361e-06 Calcite 0.00 -8.41 -8.41 3.446e-04 3.382e-04 -6.361e-06
Carnallite -2.67 1.76 4.42 0.000e+00 0 0.000e+00 Carnallite -2.67 1.76 4.42 0.000e+00 0 0.000e+00
Epsomite -0.81 -2.66 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.81 -2.66 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 4.231e-03 4.522e-03 2.908e-04 Glauberite -0.00 -5.35 -5.35 4.231e-03 4.522e-03 2.908e-04
Gypsum 0.00 -4.60 -4.60 1.036e-03 8.218e-04 -2.145e-04 Gypsum 0.00 -4.60 -4.60 1.036e-03 8.218e-04 -2.145e-04
Halite 0.00 1.58 1.58 1.545e-01 1.812e-01 2.664e-02 Halite 0.00 1.58 1.58 1.545e-01 1.812e-01 2.664e-02
Hexahydrite -0.95 -2.52 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.95 -2.52 -1.57 0.000e+00 0 0.000e+00
@ -2163,10 +2164,10 @@ Polyhalite -0.87 -14.62 -13.74 0.000e+00 0 0.000e+00
pH = 7.371 Charge balance pH = 7.371 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 222459 Specific Conductance (µS/cm, 25°C) = 197853
Density (g/cm³) = 1.22975 Density (g/cm³) = 1.22919
Volume (L) = 0.02032 Volume (L) = 0.02033
Viscosity (mPa s) = 2.47250 Viscosity (mPa s) = 2.48495
Activity of water = 0.714 Activity of water = 0.714
Ionic strength (mol/kgw) = 8.723e+00 Ionic strength (mol/kgw) = 8.723e+00
Mass of water (kg) = 1.810e-02 Mass of water (kg) = 1.810e-02
@ -2211,8 +2212,8 @@ Mg 1.550e+00
Na 3.544e+00 Na 3.544e+00
Na+ 3.544e+00 9.044e+00 0.550 0.956 0.407 1.80 Na+ 3.544e+00 9.044e+00 0.550 0.956 0.407 1.80
S(6) 2.985e-01 S(6) 2.985e-01
SO4-2 2.985e-01 1.109e-03 -0.525 -2.955 -2.430 26.96 SO4-2 2.985e-01 1.109e-03 -0.525 -2.955 -2.430 28.72
HSO4- 6.970e-09 4.496e-09 -8.157 -8.347 -0.190 42.28 HSO4- 7.113e-09 4.588e-09 -8.148 -8.338 -0.190 42.28
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2233,7 +2234,7 @@ S(6) 2.985e-01
Epsomite -0.81 -2.66 -1.85 MgSO4:7H2O Epsomite -0.81 -2.66 -1.85 MgSO4:7H2O
Gaylussite -4.86 -14.28 -9.42 CaNa2(CO3)2:5H2O Gaylussite -4.86 -14.28 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.82 -6.63 -3.80 NaK3(SO4)2 Glaserite -2.82 -6.63 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 3.61 -25.75 -29.37 K2Ca5(SO4)6H2O Goergeyite 3.61 -25.75 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.65 -0.15 1.50 H2O H2O(g) -1.65 -0.15 1.50 H2O
@ -2322,10 +2323,10 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00
pH = 7.375 Charge balance pH = 7.375 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 213703 Specific Conductance (µS/cm, 25°C) = 186206
Density (g/cm³) = 1.23728 Density (g/cm³) = 1.23656
Volume (L) = 0.01674 Volume (L) = 0.01675
Viscosity (mPa s) = 2.71674 Viscosity (mPa s) = 2.73450
Activity of water = 0.702 Activity of water = 0.702
Ionic strength (mol/kgw) = 9.307e+00 Ionic strength (mol/kgw) = 9.307e+00
Mass of water (kg) = 1.493e-02 Mass of water (kg) = 1.493e-02
@ -2347,7 +2348,7 @@ Polyhalite -0.42 -14.16 -13.74 0.000e+00 0 0.000e+00
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.254e-06 1.686e-07 -5.647 -6.773 -1.126 8.89 OH- 2.254e-06 1.686e-07 -5.647 -6.773 -1.126 8.88
H+ 2.982e-09 4.214e-08 -8.525 -7.375 1.150 0.00 H+ 2.982e-09 4.214e-08 -8.525 -7.375 1.150 0.00
H2O 5.551e+01 7.019e-01 1.744 -0.154 0.000 18.07 H2O 5.551e+01 7.019e-01 1.744 -0.154 0.000 18.07
Br 2.947e-02 Br 2.947e-02
@ -2355,7 +2356,7 @@ Br 2.947e-02
C(4) 3.330e-03 C(4) 3.330e-03
MgCO3 2.432e-03 2.432e-03 -2.614 -2.614 0.000 -17.09 MgCO3 2.432e-03 2.432e-03 -2.614 -2.614 0.000 -17.09
HCO3- 6.924e-04 8.164e-05 -3.160 -4.088 -0.928 35.90 HCO3- 6.924e-04 8.164e-05 -3.160 -4.088 -0.928 35.90
CO3-2 2.028e-04 8.870e-08 -3.693 -7.052 -3.359 12.52 CO3-2 2.028e-04 8.870e-08 -3.693 -7.052 -3.359 12.51
CO2 3.191e-06 1.076e-05 -5.496 -4.968 0.528 34.43 CO2 3.191e-06 1.076e-05 -5.496 -4.968 0.528 34.43
Ca 7.467e-03 Ca 7.467e-03
Ca+2 7.467e-03 4.427e-02 -2.127 -1.354 0.773 -13.02 Ca+2 7.467e-03 4.427e-02 -2.127 -1.354 0.773 -13.02
@ -2370,8 +2371,8 @@ Mg 1.880e+00
Na 3.045e+00 Na 3.045e+00
Na+ 3.045e+00 8.730e+00 0.484 0.941 0.457 1.91 Na+ 3.045e+00 8.730e+00 0.484 0.941 0.457 1.91
S(6) 3.561e-01 S(6) 3.561e-01
SO4-2 3.561e-01 1.150e-03 -0.448 -2.939 -2.491 27.32 SO4-2 3.561e-01 1.150e-03 -0.448 -2.939 -2.491 29.18
HSO4- 6.314e-09 4.618e-09 -8.200 -8.336 -0.136 42.32 HSO4- 6.444e-09 4.713e-09 -8.191 -8.327 -0.136 42.32
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2457,7 +2458,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.803e-07
Calcite 0.00 -8.41 -8.41 3.284e-04 3.238e-04 -4.588e-06 Calcite 0.00 -8.41 -8.41 3.284e-04 3.238e-04 -4.588e-06
Carnallite -2.26 2.17 4.42 0.000e+00 0 0.000e+00 Carnallite -2.26 2.17 4.42 0.000e+00 0 0.000e+00
Epsomite -0.60 -2.45 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.60 -2.45 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 4.552e-03 4.508e-03 -4.353e-05 Glauberite -0.00 -5.35 -5.35 4.552e-03 4.508e-03 -4.353e-05
Gypsum 0.00 -4.60 -4.60 8.495e-04 9.107e-04 6.112e-05 Gypsum 0.00 -4.60 -4.60 8.495e-04 9.107e-04 6.112e-05
Halite 0.00 1.58 1.58 1.998e-01 2.051e-01 5.274e-03 Halite 0.00 1.58 1.58 1.998e-01 2.051e-01 5.274e-03
Hexahydrite -0.73 -2.29 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.73 -2.29 -1.57 0.000e+00 0 0.000e+00
@ -2481,10 +2482,10 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00
pH = 7.377 Charge balance pH = 7.377 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 210567 Specific Conductance (µS/cm, 25°C) = 181678
Density (g/cm³) = 1.24041 Density (g/cm³) = 1.23961
Volume (L) = 0.01573 Volume (L) = 0.01574
Viscosity (mPa s) = 2.82291 Viscosity (mPa s) = 2.84317
Activity of water = 0.697 Activity of water = 0.697
Ionic strength (mol/kgw) = 9.534e+00 Ionic strength (mol/kgw) = 9.534e+00
Mass of water (kg) = 1.403e-02 Mass of water (kg) = 1.403e-02
@ -2493,8 +2494,8 @@ Polyhalite -0.26 -14.00 -13.74 0.000e+00 0 0.000e+00
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.359e-03 Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.18
Iterations = 32 Iterations = 9
Gamma iterations = 6 Gamma iterations = 3
Osmotic coefficient = 1.68139 Osmotic coefficient = 1.68139
Density of water = 0.99704 Density of water = 0.99704
Total H = 1.557491e+00 Total H = 1.557491e+00
@ -2529,8 +2530,8 @@ Mg 2.001e+00
Na 2.871e+00 Na 2.871e+00
Na+ 2.871e+00 8.608e+00 0.458 0.935 0.477 1.95 Na+ 2.871e+00 8.608e+00 0.458 0.935 0.477 1.95
S(6) 3.809e-01 S(6) 3.809e-01
SO4-2 3.809e-01 1.167e-03 -0.419 -2.933 -2.514 27.46 SO4-2 3.809e-01 1.167e-03 -0.419 -2.933 -2.514 29.36
HSO4- 6.104e-09 4.667e-09 -8.214 -8.331 -0.117 42.34 HSO4- 6.229e-09 4.763e-09 -8.206 -8.322 -0.117 42.34
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2551,7 +2552,7 @@ S(6) 3.809e-01
Epsomite -0.60 -2.45 -1.85 MgSO4:7H2O Epsomite -0.60 -2.45 -1.85 MgSO4:7H2O
Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O Gaylussite -4.95 -14.37 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.37 -6.17 -3.80 NaK3(SO4)2 Glaserite -2.37 -6.17 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 4.02 -25.35 -29.37 K2Ca5(SO4)6H2O Goergeyite 4.02 -25.35 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.66 -0.16 1.50 H2O H2O(g) -1.66 -0.16 1.50 H2O
@ -2613,7 +2614,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Anhydrite -0.03 -4.28 -4.25 0.000e+00 0 0.000e+00 Anhydrite -0.03 -4.28 -4.25 0.000e+00 0 0.000e+00
Bischofite -2.59 2.00 4.59 0.000e+00 0 0.000e+00 Bischofite -2.59 2.00 4.59 0.000e+00 0 0.000e+00
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.638e-07 CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 5.638e-07
Calcite 0.00 -8.41 -8.41 3.238e-04 3.178e-04 -6.007e-06 Calcite -0.00 -8.41 -8.41 3.238e-04 3.178e-04 -6.007e-06
Carnallite -2.14 2.28 4.42 0.000e+00 0 0.000e+00 Carnallite -2.14 2.28 4.42 0.000e+00 0 0.000e+00
Epsomite -0.54 -2.39 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.54 -2.39 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 4.508e-03 4.428e-03 -8.034e-05 Glauberite 0.00 -5.35 -5.35 4.508e-03 4.428e-03 -8.034e-05
@ -2640,10 +2641,10 @@ Polyhalite -0.08 -13.82 -13.74 0.000e+00 0 0.000e+00
pH = 7.379 Charge balance pH = 7.379 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 207036 Specific Conductance (µS/cm, 25°C) = 176353
Density (g/cm³) = 1.24421 Density (g/cm³) = 1.24332
Volume (L) = 0.01471 Volume (L) = 0.01472
Viscosity (mPa s) = 2.95651 Viscosity (mPa s) = 2.98015
Activity of water = 0.691 Activity of water = 0.691
Ionic strength (mol/kgw) = 9.803e+00 Ionic strength (mol/kgw) = 9.803e+00
Mass of water (kg) = 1.313e-02 Mass of water (kg) = 1.313e-02
@ -2686,10 +2687,10 @@ Mg 2.139e+00
MgCO3 3.427e-03 3.427e-03 -2.465 -2.465 0.000 -17.09 MgCO3 3.427e-03 3.427e-03 -2.465 -2.465 0.000 -17.09
MgOH+ 1.246e-03 1.170e-03 -2.905 -2.932 -0.027 (0) MgOH+ 1.246e-03 1.170e-03 -2.905 -2.932 -0.027 (0)
Na 2.680e+00 Na 2.680e+00
Na+ 2.680e+00 8.467e+00 0.428 0.928 0.500 1.99 Na+ 2.680e+00 8.467e+00 0.428 0.928 0.500 2.00
S(6) 4.118e-01 S(6) 4.118e-01
SO4-2 4.118e-01 1.186e-03 -0.385 -2.926 -2.541 27.62 SO4-2 4.118e-01 1.186e-03 -0.385 -2.926 -2.541 29.56
HSO4- 5.883e-09 4.725e-09 -8.230 -8.326 -0.095 42.36 HSO4- 6.004e-09 4.822e-09 -8.222 -8.317 -0.095 42.36
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2703,7 +2704,7 @@ S(6) 4.118e-01
Bloedite -0.63 -2.98 -2.35 Na2Mg(SO4)2:4H2O Bloedite -0.63 -2.98 -2.35 Na2Mg(SO4)2:4H2O
Brucite -1.01 -11.89 -10.88 Mg(OH)2 Brucite -1.01 -11.89 -10.88 Mg(OH)2
Burkeite -6.57 -7.34 -0.77 Na6CO3(SO4)2 Burkeite -6.57 -7.34 -0.77 Na6CO3(SO4)2
Calcite 0.00 -8.41 -8.41 CaCO3 Calcite -0.00 -8.41 -8.41 CaCO3
Carnallite -2.14 2.28 4.42 KMgCl3:6H2O Carnallite -2.14 2.28 4.42 KMgCl3:6H2O
CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 3.29 -13.80 -17.09 CaMg(CO3)2 Dolomite 3.29 -13.80 -17.09 CaMg(CO3)2
@ -2799,10 +2800,10 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04
pH = 7.379 Charge balance pH = 7.379 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 202501 Specific Conductance (µS/cm, 25°C) = 170258
Density (g/cm³) = 1.24735 Density (g/cm³) = 1.24638
Volume (L) = 0.01368 Volume (L) = 0.01369
Viscosity (mPa s) = 3.09874 Viscosity (mPa s) = 3.12540
Activity of water = 0.686 Activity of water = 0.686
Ionic strength (mol/kgw) = 1.005e+01 Ionic strength (mol/kgw) = 1.005e+01
Mass of water (kg) = 1.221e-02 Mass of water (kg) = 1.221e-02
@ -2811,8 +2812,8 @@ Polyhalite 0.00 -13.74 -13.74 0.000e+00 2.746e-04 2.746e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.359e-03 Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.32 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.32
Iterations = 23 Iterations = 9
Gamma iterations = 5 Gamma iterations = 3
Osmotic coefficient = 1.75312 Osmotic coefficient = 1.75312
Density of water = 0.99704 Density of water = 0.99704
Total H = 1.355889e+00 Total H = 1.355889e+00
@ -2847,8 +2848,8 @@ Mg 2.276e+00
Na 2.509e+00 Na 2.509e+00
Na+ 2.509e+00 8.367e+00 0.399 0.923 0.523 2.04 Na+ 2.509e+00 8.367e+00 0.399 0.923 0.523 2.04
S(6) 4.419e-01 S(6) 4.419e-01
SO4-2 4.419e-01 1.196e-03 -0.355 -2.922 -2.568 27.77 SO4-2 4.419e-01 1.196e-03 -0.355 -2.922 -2.568 29.75
HSO4- 5.641e-09 4.763e-09 -8.249 -8.322 -0.074 42.37 HSO4- 5.757e-09 4.861e-09 -8.240 -8.313 -0.074 42.37
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -2935,7 +2936,7 @@ Calcite 0.00 -8.41 -8.41 3.121e-04 3.058e-04 -6.308e-06
Carnallite -2.05 2.38 4.42 0.000e+00 0 0.000e+00 Carnallite -2.05 2.38 4.42 0.000e+00 0 0.000e+00
Epsomite -0.42 -2.27 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.42 -2.27 -1.85 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.35 -5.35 3.869e-03 3.038e-03 -8.316e-04 Glauberite -0.00 -5.35 -5.35 3.869e-03 3.038e-03 -8.316e-04
Gypsum 0.00 -4.60 -4.60 1.036e-03 1.033e-03 -3.627e-06 Gypsum -0.00 -4.60 -4.60 1.036e-03 1.033e-03 -3.627e-06
Halite 0.00 1.58 1.58 2.160e-01 2.218e-01 5.863e-03 Halite 0.00 1.58 1.58 2.160e-01 2.218e-01 5.863e-03
Hexahydrite -0.54 -2.10 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.54 -2.10 -1.57 0.000e+00 0 0.000e+00
Kieserite -1.00 -1.27 -0.27 0.000e+00 0 0.000e+00 Kieserite -1.00 -1.27 -0.27 0.000e+00 0 0.000e+00
@ -2958,10 +2959,10 @@ Polyhalite 0.00 -13.74 -13.74 2.746e-04 7.008e-04 4.262e-04
pH = 7.378 Charge balance pH = 7.378 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 196990 Specific Conductance (µS/cm, 25°C) = 163252
Density (g/cm³) = 1.25038 Density (g/cm³) = 1.24930
Volume (L) = 0.01263 Volume (L) = 0.01264
Viscosity (mPa s) = 3.26247 Viscosity (mPa s) = 3.29229
Activity of water = 0.680 Activity of water = 0.680
Ionic strength (mol/kgw) = 1.029e+01 Ionic strength (mol/kgw) = 1.029e+01
Mass of water (kg) = 1.130e-02 Mass of water (kg) = 1.130e-02
@ -3006,8 +3007,8 @@ Mg 2.423e+00
Na 2.341e+00 Na 2.341e+00
Na+ 2.341e+00 8.287e+00 0.369 0.918 0.549 2.08 Na+ 2.341e+00 8.287e+00 0.369 0.918 0.549 2.08
S(6) 4.744e-01 S(6) 4.744e-01
SO4-2 4.744e-01 1.200e-03 -0.324 -2.921 -2.597 27.91 SO4-2 4.744e-01 1.200e-03 -0.324 -2.921 -2.597 29.93
HSO4- 5.377e-09 4.790e-09 -8.269 -8.320 -0.050 42.39 HSO4- 5.488e-09 4.888e-09 -8.261 -8.311 -0.050 42.39
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -3030,7 +3031,7 @@ S(6) 4.744e-01
Glaserite -2.40 -6.21 -3.80 NaK3(SO4)2 Glaserite -2.40 -6.21 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 4.10 -25.27 -29.37 K2Ca5(SO4)6H2O Goergeyite 4.10 -25.27 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O H2O(g) -1.67 -0.17 1.50 H2O
Halite 0.00 1.58 1.58 NaCl Halite 0.00 1.58 1.58 NaCl
Hexahydrite -0.54 -2.10 -1.57 MgSO4:6H2O Hexahydrite -0.54 -2.10 -1.57 MgSO4:6H2O
@ -3093,7 +3094,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.369e-07
Calcite 0.00 -8.41 -8.41 3.058e-04 3.007e-04 -5.076e-06 Calcite 0.00 -8.41 -8.41 3.058e-04 3.007e-04 -5.076e-06
Carnallite -2.03 2.40 4.42 0.000e+00 0 0.000e+00 Carnallite -2.03 2.40 4.42 0.000e+00 0 0.000e+00
Epsomite -0.38 -2.23 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.38 -2.23 -1.85 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.35 -5.35 3.038e-03 2.540e-03 -4.976e-04 Glauberite 0.00 -5.35 -5.35 3.038e-03 2.540e-03 -4.976e-04
Gypsum 0.00 -4.60 -4.60 1.033e-03 1.058e-03 2.566e-05 Gypsum 0.00 -4.60 -4.60 1.033e-03 1.058e-03 2.566e-05
Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.499e-03 Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.499e-03
Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00
@ -3117,10 +3118,10 @@ Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04
pH = 7.377 Charge balance pH = 7.377 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 193305 Specific Conductance (µS/cm, 25°C) = 158442
Density (g/cm³) = 1.25269 Density (g/cm³) = 1.25155
Volume (L) = 0.01200 Volume (L) = 0.01201
Viscosity (mPa s) = 3.38595 Viscosity (mPa s) = 3.41850
Activity of water = 0.676 Activity of water = 0.676
Ionic strength (mol/kgw) = 1.047e+01 Ionic strength (mol/kgw) = 1.047e+01
Mass of water (kg) = 1.075e-02 Mass of water (kg) = 1.075e-02
@ -3165,8 +3166,8 @@ Mg 2.524e+00
Na 2.227e+00 Na 2.227e+00
Na+ 2.227e+00 8.227e+00 0.348 0.915 0.567 2.11 Na+ 2.227e+00 8.227e+00 0.348 0.915 0.567 2.11
S(6) 4.989e-01 S(6) 4.989e-01
SO4-2 4.989e-01 1.203e-03 -0.302 -2.920 -2.618 28.02 SO4-2 4.989e-01 1.203e-03 -0.302 -2.920 -2.618 30.06
HSO4- 5.210e-09 4.811e-09 -8.283 -8.318 -0.035 42.40 HSO4- 5.318e-09 4.910e-09 -8.274 -8.309 -0.035 42.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -3187,7 +3188,7 @@ S(6) 4.989e-01
Epsomite -0.38 -2.23 -1.85 MgSO4:7H2O Epsomite -0.38 -2.23 -1.85 MgSO4:7H2O
Gaylussite -5.07 -14.49 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.07 -14.49 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.50 -6.30 -3.80 NaK3(SO4)2 Glaserite -2.50 -6.30 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 4.05 -25.31 -29.37 K2Ca5(SO4)6H2O Goergeyite 4.05 -25.31 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.67 -0.17 1.50 H2O H2O(g) -1.67 -0.17 1.50 H2O
@ -3252,12 +3253,12 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 3.978e-07
Calcite 0.00 -8.41 -8.41 3.007e-04 2.942e-04 -6.456e-06 Calcite 0.00 -8.41 -8.41 3.007e-04 2.942e-04 -6.456e-06
Carnallite -2.01 2.42 4.42 0.000e+00 0 0.000e+00 Carnallite -2.01 2.42 4.42 0.000e+00 0 0.000e+00
Epsomite -0.34 -2.19 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.34 -2.19 -1.85 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.35 -5.35 2.540e-03 2.040e-03 -4.999e-04 Glauberite 0.00 -5.35 -5.35 2.540e-03 2.040e-03 -4.999e-04
Gypsum 0.00 -4.60 -4.60 1.058e-03 1.112e-03 5.332e-05 Gypsum 0.00 -4.60 -4.60 1.058e-03 1.112e-03 5.332e-05
Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03 Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03
Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00
Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00 Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00
Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 Polyhalite 0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -3276,10 +3277,10 @@ Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04
pH = 7.376 Charge balance pH = 7.376 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 189287 Specific Conductance (µS/cm, 25°C) = 153077
Density (g/cm³) = 1.25552 Density (g/cm³) = 1.25429
Volume (L) = 0.01138 Volume (L) = 0.01139
Viscosity (mPa s) = 3.53535 Viscosity (mPa s) = 3.57162
Activity of water = 0.672 Activity of water = 0.672
Ionic strength (mol/kgw) = 1.068e+01 Ionic strength (mol/kgw) = 1.068e+01
Mass of water (kg) = 1.020e-02 Mass of water (kg) = 1.020e-02
@ -3324,8 +3325,8 @@ Mg 2.638e+00
Na 2.104e+00 Na 2.104e+00
Na+ 2.104e+00 8.154e+00 0.323 0.911 0.588 2.15 Na+ 2.104e+00 8.154e+00 0.323 0.911 0.588 2.15
S(6) 5.286e-01 S(6) 5.286e-01
SO4-2 5.286e-01 1.207e-03 -0.277 -2.918 -2.641 28.14 SO4-2 5.286e-01 1.207e-03 -0.277 -2.918 -2.641 30.21
HSO4- 5.038e-09 4.837e-09 -8.298 -8.315 -0.018 42.41 HSO4- 5.141e-09 4.936e-09 -8.289 -8.307 -0.018 42.41
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -3346,7 +3347,7 @@ S(6) 5.286e-01
Epsomite -0.34 -2.19 -1.85 MgSO4:7H2O Epsomite -0.34 -2.19 -1.85 MgSO4:7H2O
Gaylussite -5.10 -14.52 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.10 -14.52 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.61 -6.42 -3.80 NaK3(SO4)2 Glaserite -2.61 -6.42 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 4.01 -25.36 -29.37 K2Ca5(SO4)6H2O Goergeyite 4.01 -25.36 -29.37 K2Ca5(SO4)6H2O
Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.68 -0.17 1.50 H2O H2O(g) -1.68 -0.17 1.50 H2O
@ -3369,7 +3370,7 @@ S(6) 5.286e-01
Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O
Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O
Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.73 0.17 0.90 KCl Sylvite -0.73 0.17 0.90 KCl
@ -3411,7 +3412,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.567e-07
Calcite 0.00 -8.41 -8.41 2.942e-04 2.856e-04 -8.634e-06 Calcite 0.00 -8.41 -8.41 2.942e-04 2.856e-04 -8.634e-06
Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00 Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00
Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04 Glauberite -0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04
Gypsum -0.00 -4.60 -4.60 1.112e-03 0 -1.112e-03 Gypsum -0.00 -4.60 -4.60 1.112e-03 0 -1.112e-03
Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.235e-03 Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.235e-03
Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00
@ -3435,10 +3436,10 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04
pH = 7.378 Charge balance pH = 7.378 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 185142 Specific Conductance (µS/cm, 25°C) = 147417
Density (g/cm³) = 1.25892 Density (g/cm³) = 1.25755
Volume (L) = 0.01080 Volume (L) = 0.01081
Viscosity (mPa s) = 3.70710 Viscosity (mPa s) = 3.74839
Activity of water = 0.667 Activity of water = 0.667
Ionic strength (mol/kgw) = 1.091e+01 Ionic strength (mol/kgw) = 1.091e+01
Mass of water (kg) = 9.689e-03 Mass of water (kg) = 9.689e-03
@ -3447,7 +3448,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.359e-03 Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60
Iterations = 13 Iterations = 11
Gamma iterations = 4 Gamma iterations = 4
Osmotic coefficient = 1.89560 Osmotic coefficient = 1.89560
Density of water = 0.99704 Density of water = 0.99704
@ -3460,7 +3461,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.322e-06 1.613e-07 -5.364 -6.792 -1.428 10.86 OH- 4.322e-06 1.613e-07 -5.364 -6.792 -1.428 10.87
H+ 1.934e-09 4.184e-08 -8.713 -7.378 1.335 0.00 H+ 1.934e-09 4.184e-08 -8.713 -7.378 1.335 0.00
H2O 5.551e+01 6.665e-01 1.744 -0.176 0.000 18.07 H2O 5.551e+01 6.665e-01 1.744 -0.176 0.000 18.07
Br 4.542e-02 Br 4.542e-02
@ -3468,23 +3469,23 @@ Br 4.542e-02
C(4) 9.222e-03 C(4) 9.222e-03
MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09 MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09
HCO3- 1.107e-03 7.810e-05 -2.956 -4.107 -1.151 37.14 HCO3- 1.107e-03 7.810e-05 -2.956 -4.107 -1.151 37.14
CO3-2 7.413e-04 8.547e-08 -3.130 -7.068 -3.938 14.21 CO3-2 7.413e-04 8.547e-08 -3.130 -7.068 -3.938 14.22
CO2 2.728e-06 1.076e-05 -5.564 -4.968 0.596 34.43 CO2 2.728e-06 1.076e-05 -5.564 -4.968 0.596 34.43
Ca 4.617e-03 Ca 4.617e-03
Ca+2 4.617e-03 4.595e-02 -2.336 -1.338 0.998 -12.43 Ca+2 4.617e-03 4.595e-02 -2.336 -1.338 0.998 -12.42
Cl 6.294e+00 Cl 6.294e+00
Cl- 6.294e+00 4.724e+00 0.799 0.674 -0.125 20.69 Cl- 6.294e+00 4.724e+00 0.799 0.674 -0.125 20.69
K 2.293e-01 K 2.293e-01
K+ 2.293e-01 2.918e-01 -0.640 -0.535 0.105 14.24 K+ 2.293e-01 2.918e-01 -0.640 -0.535 0.105 14.25
Mg 2.756e+00 Mg 2.756e+00
Mg+2 2.746e+00 1.018e+02 0.439 2.008 1.569 -15.68 Mg+2 2.746e+00 1.018e+02 0.439 2.008 1.569 -15.67
MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09 MgCO3 7.372e-03 7.372e-03 -2.132 -2.132 0.000 -17.09
MgOH+ 2.160e-03 2.517e-03 -2.666 -2.599 0.067 (0) MgOH+ 2.160e-03 2.517e-03 -2.666 -2.599 0.067 (0)
Na 1.983e+00 Na 1.983e+00
Na+ 1.983e+00 8.077e+00 0.297 0.907 0.610 2.18 Na+ 1.983e+00 8.077e+00 0.297 0.907 0.610 2.18
S(6) 5.653e-01 S(6) 5.653e-01
SO4-2 5.653e-01 1.220e-03 -0.248 -2.913 -2.666 28.27 SO4-2 5.653e-01 1.220e-03 -0.248 -2.913 -2.666 30.38
HSO4- 4.875e-09 4.864e-09 -8.312 -8.313 -0.001 42.42 HSO4- 4.975e-09 4.964e-09 -8.303 -8.304 -0.001 42.42
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -3505,7 +3506,7 @@ S(6) 5.653e-01
Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O
Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2 Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.68 -0.18 1.50 H2O H2O(g) -1.68 -0.18 1.50 H2O
@ -3570,7 +3571,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.284e-07
Calcite 0.00 -8.41 -8.41 2.856e-04 2.716e-04 -1.398e-05 Calcite 0.00 -8.41 -8.41 2.856e-04 2.716e-04 -1.398e-05
Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00 Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00
Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00
Glauberite 0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04 Glauberite -0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04
Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00 Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00
Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03 Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03
Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00
@ -3594,10 +3595,10 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04
pH = 7.386 Charge balance pH = 7.386 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 180044 Specific Conductance (µS/cm, 25°C) = 140319
Density (g/cm³) = 1.26371 Density (g/cm³) = 1.26219
Volume (L) = 0.01018 Volume (L) = 0.01020
Viscosity (mPa s) = 3.94431 Viscosity (mPa s) = 3.99402
Activity of water = 0.660 Activity of water = 0.660
Ionic strength (mol/kgw) = 1.122e+01 Ionic strength (mol/kgw) = 1.122e+01
Mass of water (kg) = 9.142e-03 Mass of water (kg) = 9.142e-03
@ -3619,7 +3620,7 @@ Polyhalite 0.00 -13.74 -13.74 1.369e-03 1.563e-03 1.942e-04
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 4.862e-06 1.623e-07 -5.313 -6.790 -1.476 11.24 OH- 4.862e-06 1.623e-07 -5.313 -6.790 -1.476 11.25
H+ 1.765e-09 4.115e-08 -8.753 -7.386 1.368 0.00 H+ 1.765e-09 4.115e-08 -8.753 -7.386 1.368 0.00
H2O 5.551e+01 6.600e-01 1.744 -0.180 0.000 18.07 H2O 5.551e+01 6.600e-01 1.744 -0.180 0.000 18.07
Br 4.814e-02 Br 4.814e-02
@ -3642,8 +3643,8 @@ Mg 2.900e+00
Na 1.845e+00 Na 1.845e+00
Na+ 1.845e+00 7.984e+00 0.266 0.902 0.636 2.24 Na+ 1.845e+00 7.984e+00 0.266 0.902 0.636 2.24
S(6) 6.200e-01 S(6) 6.200e-01
SO4-2 6.200e-01 1.249e-03 -0.208 -2.903 -2.696 28.44 SO4-2 6.200e-01 1.249e-03 -0.208 -2.903 -2.696 30.60
HSO4- 4.695e-09 4.896e-09 -8.328 -8.310 0.018 42.44 HSO4- 4.791e-09 4.997e-09 -8.320 -8.301 0.018 42.44
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -3664,7 +3665,7 @@ S(6) 6.200e-01
Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O
Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2 Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2
Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O
Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O
H2O(g) -1.68 -0.18 1.50 H2O H2O(g) -1.68 -0.18 1.50 H2O
@ -3753,10 +3754,10 @@ Polyhalite 0.00 -13.74 -13.74 1.563e-03 1.740e-03 1.768e-04
pH = 7.394 Charge balance pH = 7.394 Charge balance
pe = 4.000 Adjusted to redox equilibrium pe = 4.000 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 174324 Specific Conductance (µS/cm, 25°C) = 132216
Density (g/cm³) = 1.26978 Density (g/cm³) = 1.26804
Volume (L) = 0.00957 Volume (L) = 0.00958
Viscosity (mPa s) = 4.24936 Viscosity (mPa s) = 4.31212
Activity of water = 0.652 Activity of water = 0.652
Ionic strength (mol/kgw) = 1.158e+01 Ionic strength (mol/kgw) = 1.158e+01
Mass of water (kg) = 8.595e-03 Mass of water (kg) = 8.595e-03
@ -3785,7 +3786,7 @@ Br 5.121e-02
Br- 5.121e-02 7.144e-02 -1.291 -1.146 0.145 26.54 Br- 5.121e-02 7.144e-02 -1.291 -1.146 0.145 26.54
C(4) 1.410e-02 C(4) 1.410e-02
MgCO3 1.149e-02 1.149e-02 -1.940 -1.940 0.000 -17.09 MgCO3 1.149e-02 1.149e-02 -1.940 -1.940 0.000 -17.09
HCO3- 1.399e-03 7.922e-05 -2.854 -4.101 -1.247 37.64 HCO3- 1.399e-03 7.922e-05 -2.854 -4.101 -1.247 37.65
CO3-2 1.213e-03 8.990e-08 -2.916 -7.046 -4.130 14.91 CO3-2 1.213e-03 8.990e-08 -2.916 -7.046 -4.130 14.91
CO2 2.533e-06 1.076e-05 -5.596 -4.968 0.628 34.43 CO2 2.533e-06 1.076e-05 -5.596 -4.968 0.628 34.43
Ca 3.676e-03 Ca 3.676e-03
@ -3801,8 +3802,8 @@ Mg 3.063e+00
Na 1.697e+00 Na 1.697e+00
Na+ 1.697e+00 7.876e+00 0.230 0.896 0.667 2.30 Na+ 1.697e+00 7.876e+00 0.230 0.896 0.667 2.30
S(6) 6.901e-01 S(6) 6.901e-01
SO4-2 6.901e-01 1.284e-03 -0.161 -2.892 -2.730 28.65 SO4-2 6.901e-01 1.284e-03 -0.161 -2.892 -2.730 30.86
HSO4- 4.512e-09 4.934e-09 -8.346 -8.307 0.039 42.46 HSO4- 4.605e-09 5.036e-09 -8.337 -8.298 0.039 42.46
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------

417
phreeqc3-examples/ex18.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -117,18 +118,18 @@ Initial solution 1. Recharge number 3
pH = 7.550 pH = 7.550
pe = 0.000 pe = 0.000
Specific Conductance (µS/cm, 10°C) = 271 Specific Conductance (µS/cm, 10°C) = 278
Density (g/cm³) = 0.99999 Density (g/cm³) = 0.99999
Volume (L) = 1.00035 Volume (L) = 1.00035
Viscosity (mPa s) = 1.31276 Viscosity (mPa s) = 1.31358
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 6.543e-03 Ionic strength (mol/kgw) = 6.588e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.016e-03 Total alkalinity (eq/kg) = 4.014e-03
Total CO2 (mol/kg) = 4.300e-03 Total CO2 (mol/kg) = 4.300e-03
Temperature (°C) = 9.90 Temperature (°C) = 9.90
Electrical balance (eq) = 1.063e-04 Electrical balance (eq) = 1.077e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.24 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25
Iterations = 8 Iterations = 8
Total H = 1.110164e+02 Total H = 1.110164e+02
Total O = 5.551946e+01 Total O = 5.551946e+01
@ -142,93 +143,95 @@ Initial solution 1. Recharge number 3
H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02
C(4) 4.300e-03 C(4) 4.300e-03
HCO3- 3.929e-03 3.622e-03 -2.406 -2.441 -0.035 22.87 HCO3- 3.951e-03 3.642e-03 -2.403 -2.439 -0.035 22.89
CO2 2.971e-04 2.974e-04 -3.527 -3.527 0.000 33.66 CO2 2.987e-04 2.990e-04 -3.525 -3.524 0.000 33.66
MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93
CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96 CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93
CO3-2 5.766e-06 4.167e-06 -5.239 -5.380 -0.141 -6.29 CO3-2 5.802e-06 4.190e-06 -5.236 -5.378 -0.141 -6.10
CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66 CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66
MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0)
NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86
(CO2)2 9.408e-10 9.423e-10 -9.026 -9.026 0.001 67.31 KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92
(CO2)2 9.509e-10 9.523e-10 -9.022 -9.021 0.001 67.31
Ca 1.200e-03 Ca 1.200e-03
Ca+2 1.152e-03 8.324e-04 -2.938 -3.080 -0.141 -18.31 Ca+2 1.176e-03 8.486e-04 -2.930 -3.071 -0.142 -18.31
CaHCO3+ 3.027e-05 2.794e-05 -4.519 -4.554 -0.035 8.96 CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78
CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78 CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93
CaCO3 4.730e-06 4.737e-06 -5.325 -5.324 0.001 -14.66 CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66
CaOH+ 5.328e-09 4.901e-09 -8.273 -8.310 -0.036 (0) CaOH+ 5.433e-09 4.996e-09 -8.265 -8.301 -0.036 (0)
CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0) CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0)
Cl 2.000e-05 Cl 2.000e-05
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0)
HCl 1.948e-13 1.960e-13 -12.711 -12.708 0.003 (0) HCl 1.947e-13 1.960e-13 -12.711 -12.708 0.003 (0)
Fe(2) 1.000e-06 Fe(2) 1.000e-06
Fe+2 7.297e-07 5.298e-07 -6.137 -6.276 -0.139 -23.20 Fe+2 7.288e-07 5.286e-07 -6.137 -6.277 -0.139 -23.19
FeHCO3+ 2.086e-07 1.919e-07 -6.681 -6.717 -0.036 (0) FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.288e-08 5.296e-08 -7.277 -7.276 0.001 (0) FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0)
FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09 FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09
FeOH+ 1.965e-09 1.811e-09 -8.707 -8.742 -0.036 (0) FeOH+ 1.962e-09 1.807e-09 -8.707 -8.743 -0.036 (0)
FeCl+ 1.461e-11 1.344e-11 -10.835 -10.872 -0.036 (0) FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0)
Fe(OH)2 1.369e-13 1.371e-13 -12.864 -12.863 0.001 (0) Fe(OH)2 1.366e-13 1.368e-13 -12.865 -12.864 0.001 (0)
FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0) FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0)
Fe(OH)3- 1.678e-16 1.546e-16 -15.775 -15.811 -0.036 (0) Fe(OH)3- 1.674e-16 1.542e-16 -15.776 -15.812 -0.036 (0)
H(0) 1.316e-18 H(0) 1.316e-18
H2 6.579e-19 6.588e-19 -18.182 -18.181 0.001 28.63 H2 6.578e-19 6.588e-19 -18.182 -18.181 0.001 28.63
K 2.000e-05 K 2.000e-05
K+ 1.999e-05 1.837e-05 -4.699 -4.736 -0.037 8.43 K+ 1.995e-05 1.832e-05 -4.700 -4.737 -0.037 8.43
KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38
KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92
Mg 1.010e-03 Mg 1.010e-03
Mg+2 9.648e-04 7.000e-04 -3.016 -3.155 -0.139 -21.10 Mg+2 9.647e-04 6.992e-04 -3.016 -3.155 -0.140 -21.10
MgHCO3+ 3.094e-05 2.845e-05 -4.510 -4.546 -0.036 4.93 MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93
MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55
MgCO3 2.204e-06 2.208e-06 -5.657 -5.656 0.001 -17.07 MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07
MgOH+ 2.321e-08 2.144e-08 -7.634 -7.669 -0.034 (0) MgOH+ 2.319e-08 2.142e-08 -7.635 -7.669 -0.034 (0)
Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55
Na 2.000e-05 Na 2.000e-05
Na+ 1.996e-05 1.838e-05 -4.700 -4.736 -0.036 -2.42 Na+ 1.994e-05 1.835e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 2.455e-08 2.463e-08 -7.610 -7.608 0.002 28.00 NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86
NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96
NaOH 1.899e-22 1.902e-22 -21.722 -21.721 0.001 (0) NaOH 1.896e-22 1.898e-22 -21.722 -21.722 0.001 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94
S(6) 1.600e-04 S(6) 1.600e-04
SO4-2 1.352e-04 9.734e-05 -3.869 -4.012 -0.143 11.93 SO4-2 1.350e-04 9.710e-05 -3.870 -4.013 -0.143 14.49
CaSO4 1.277e-05 1.279e-05 -4.894 -4.893 0.001 6.78 CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78
MgSO4 1.203e-05 1.206e-05 -4.920 -4.918 0.001 -4.13 MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55
NaSO4- 1.104e-08 1.006e-08 -7.957 -7.997 -0.040 13.45 KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38
KSO4- 9.288e-09 8.467e-09 -8.032 -8.072 -0.040 19.30 NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96
Mg(SO4)2-2 7.112e-09 5.204e-09 -8.148 -8.284 -0.136 35.28 Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55
FeSO4 6.846e-09 6.856e-09 -8.165 -8.164 0.001 39.09 FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09
HSO4- 2.132e-10 1.961e-10 -9.671 -9.708 -0.036 38.92 HSO4- 2.127e-10 1.956e-10 -9.672 -9.709 -0.036 38.92
CaHSO4+ 2.133e-12 1.962e-12 -11.671 -11.707 -0.036 (0) CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0)
FeHSO4+ 1.358e-15 1.249e-15 -14.867 -14.903 -0.036 (0) FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm) Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -2.97 -7.09 -4.12 CaSO4 Anhydrite -2.96 -7.08 -4.12 CaSO4
Aragonite -0.20 -8.46 -8.25 CaCO3 Aragonite -0.19 -8.45 -8.25 CaCO3
Arcanite -11.37 -13.48 -2.11 K2SO4 Arcanite -11.38 -13.49 -2.11 K2SO4
Calcite -0.06 -8.46 -8.40 CaCO3 Calcite -0.05 -8.45 -8.40 CaCO3
CH2O -33.73 -33.73 0.00 CH2O CH2O -33.72 -33.72 0.00 CH2O
CO2(g) -2.26 -3.53 -1.27 CO2 CO2(g) -2.26 -3.52 -1.27 CO2
Dolomite -0.11 -16.99 -16.88 CaMg(CO3)2 Dolomite -0.10 -16.98 -16.88 CaMg(CO3)2
Epsomite -5.33 -7.17 -1.83 MgSO4:7H2O Epsomite -5.34 -7.17 -1.83 MgSO4:7H2O
Gypsum -2.49 -7.09 -4.60 CaSO4:2H2O Gypsum -2.49 -7.08 -4.60 CaSO4:2H2O
H2(g) -15.13 -18.18 -3.05 H2 H2(g) -15.13 -18.18 -3.05 H2
H2O(g) -1.91 -0.00 1.91 H2O H2O(g) -1.91 -0.00 1.91 H2O
Halite -11.03 -9.47 1.56 NaCl Halite -11.03 -9.47 1.56 NaCl
Hexahydrite -5.58 -7.17 -1.59 MgSO4:6H2O Hexahydrite -5.58 -7.17 -1.59 MgSO4:6H2O
Kieserite -5.85 -7.17 -1.32 MgSO4:H2O Kieserite -5.85 -7.17 -1.32 MgSO4:H2O
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O
Mirabilite -11.51 -13.48 -1.97 Na2SO4:10H2O Mirabilite -11.51 -13.49 -1.97 Na2SO4:10H2O
O2(g) -58.39 -61.15 -2.76 O2 O2(g) -58.39 -61.15 -2.76 O2
Siderite -0.86 -11.66 -10.79 FeCO3 Siderite -0.86 -11.65 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl Sylvite -9.47 -9.47 0.00 KCl
Thenardite -13.25 -13.48 -0.23 Na2SO4 Thenardite -13.26 -13.49 -0.23 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -253,138 +256,140 @@ Initial solution 2. Mysse
pH = 6.610 pH = 6.610
pe = 0.000 pe = 0.000
Specific Conductance (µS/cm, 63°C) = 9924 Specific Conductance (µS/cm, 63°C) = 10507
Density (g/cm³) = 0.98525 Density (g/cm³) = 0.98520
Volume (L) = 1.01937 Volume (L) = 1.01942
Viscosity (mPa s) = 0.45381 Viscosity (mPa s) = 0.45606
Activity of water = 0.999 Activity of water = 0.999
Ionic strength (mol/kgw) = 7.390e-02 Ionic strength (mol/kgw) = 7.101e-02
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.286e-03 Total alkalinity (eq/kg) = 5.294e-03
Total CO2 (mol/kg) = 6.870e-03 Total CO2 (mol/kg) = 6.870e-03
Temperature (°C) = 63.00 Temperature (°C) = 63.00
Electrical balance (eq) = 3.215e-03 Electrical balance (eq) = 3.207e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.22
Iterations = 8 (16 overall) Iterations = 8 (16 overall)
Total H = 1.110179e+02 Total H = 1.110179e+02
Total O = 5.560451e+01 Total O = 5.560452e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts) Redox couple pe Eh (volts)
S(-2)/S(6) -3.6464 -0.2432 S(-2)/S(6) -3.6540 -0.2437
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.980e-07 4.607e-07 -6.223 -6.337 -0.113 -3.62 OH- 5.957e-07 4.608e-07 -6.225 -6.337 -0.112 -3.63
H+ 2.965e-07 2.455e-07 -6.528 -6.610 -0.082 0.00 H+ 2.959e-07 2.455e-07 -6.529 -6.610 -0.081 0.00
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03 C(4) 6.870e-03
HCO3- 4.610e-03 3.661e-03 -2.336 -2.436 -0.100 26.07 HCO3- 4.575e-03 3.644e-03 -2.340 -2.438 -0.099 25.86
CO2 1.753e-03 1.773e-03 -2.756 -2.751 0.005 36.36 CO2 1.746e-03 1.765e-03 -2.758 -2.753 0.005 36.36
CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62
NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20
MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10
CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51
CO3-2 2.732e-06 1.086e-06 -5.563 -5.964 -0.401 -2.45 KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50
MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 CO3-2 2.687e-06 1.082e-06 -5.571 -5.966 -0.395 -2.58
(CO2)2 1.558e-07 1.585e-07 -6.807 -6.800 0.007 72.72 MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09
FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) (CO2)2 1.545e-07 1.571e-07 -6.811 -6.804 0.007 72.72
FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0)
FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0)
Ca 1.128e-02 Ca 1.128e-02
Ca+2 7.562e-03 3.022e-03 -2.121 -2.520 -0.398 -17.56 Ca+2 7.821e-03 3.163e-03 -2.107 -2.500 -0.393 -17.58
CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42
CaHCO3+ 2.375e-04 1.901e-04 -3.624 -3.721 -0.097 10.66 CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62
CaCO3 1.588e-05 1.616e-05 -4.799 -4.792 0.007 -14.51 CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51
CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0)
CaOH+ 2.600e-09 2.040e-09 -8.585 -8.690 -0.105 (0) CaOH+ 2.712e-09 2.135e-09 -8.567 -8.671 -0.104 (0)
Cl 1.785e-02 Cl 1.785e-02
Cl- 1.785e-02 1.382e-02 -1.748 -1.859 -0.111 18.29 Cl- 1.785e-02 1.388e-02 -1.748 -1.858 -0.109 18.29
HCl 8.590e-10 9.235e-10 -9.066 -9.035 0.031 (0) HCl 8.646e-10 9.269e-10 -9.063 -9.033 0.030 (0)
FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0)
Fe(2) 4.000e-07 Fe(2) 4.000e-07
Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0)
Fe+2 5.993e-08 2.462e-08 -7.222 -7.609 -0.386 -19.94 Fe+2 5.995e-08 2.491e-08 -7.222 -7.604 -0.381 -19.95
FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81
FeHCO3+ 1.149e-08 9.014e-09 -7.940 -8.045 -0.105 (0) FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0)
Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0)
FeCO3 6.308e-10 6.417e-10 -9.200 -9.193 0.007 (0) FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0)
FeCl+ 5.987e-10 4.698e-10 -9.223 -9.328 -0.105 (0) FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0)
FeOH+ 4.978e-10 3.930e-10 -9.303 -9.406 -0.103 (0) FeOH+ 5.020e-10 3.976e-10 -9.299 -9.401 -0.101 (0)
Fe(OH)2 2.509e-13 2.552e-13 -12.601 -12.593 0.007 (0) Fe(OH)2 2.540e-13 2.582e-13 -12.595 -12.588 0.007 (0)
FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0)
Fe(OH)3- 6.802e-17 5.370e-17 -16.167 -16.270 -0.103 (0) Fe(OH)3- 6.860e-17 5.434e-17 -16.164 -16.265 -0.101 (0)
H(0) 1.177e-09 H(0) 1.219e-09
H2 5.885e-10 5.986e-10 -9.230 -9.223 0.007 28.58 H2 6.097e-10 6.197e-10 -9.215 -9.208 0.007 28.58
K 2.540e-03 K 2.540e-03
K+ 2.503e-03 1.934e-03 -2.601 -2.714 -0.112 10.02 K+ 2.339e-03 1.814e-03 -2.631 -2.741 -0.110 10.01
KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45
KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50
Mg 4.540e-03 Mg 4.540e-03
MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04
Mg+2 1.847e-03 7.643e-04 -2.733 -3.117 -0.383 -22.47 Mg+2 1.985e-03 8.301e-04 -2.702 -3.081 -0.379 -22.49
MgHCO3+ 5.656e-05 4.396e-05 -4.247 -4.357 -0.109 6.11 MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10
Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88
MgCO3 1.396e-06 1.420e-06 -5.855 -5.848 0.007 -17.09 MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09
MgOH+ 2.939e-07 2.368e-07 -6.532 -6.626 -0.094 (0) MgOH+ 3.184e-07 2.572e-07 -6.497 -6.590 -0.093 (0)
Na 3.189e-02 Na 3.189e-02
Na+ 3.123e-02 2.464e-02 -1.505 -1.608 -0.103 0.10 Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09
NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67
NaHCO3 1.921e-04 1.997e-04 -3.717 -3.700 0.017 28.00 NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20
NaOH 1.116e-18 1.135e-18 -17.952 -17.945 0.007 (0) NaOH 1.044e-18 1.062e-18 -17.981 -17.974 0.007 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.066 -63.058 0.007 32.51 O2 0.000e+00 0.000e+00 -63.096 -63.088 0.007 32.51
S(-2) 2.600e-04 S(-2) 2.600e-04
HS- 1.483e-04 1.143e-04 -3.829 -3.942 -0.113 21.39 HS- 1.480e-04 1.145e-04 -3.830 -3.941 -0.112 21.38
H2S 1.111e-04 1.130e-04 -3.954 -3.947 0.007 42.59 H2S 1.114e-04 1.132e-04 -3.953 -3.946 0.007 42.59
Fe(HS)2 2.817e-07 2.865e-07 -6.550 -6.543 0.007 (0) Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0)
Fe(HS)3- 4.544e-09 3.566e-09 -8.343 -8.448 -0.105 (0) Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0)
S-2 1.456e-09 5.657e-10 -8.837 -9.247 -0.411 (0) S-2 1.440e-09 5.668e-10 -8.842 -9.247 -0.405 (0)
(H2S)2 1.345e-09 1.368e-09 -8.871 -8.864 0.007 27.88 (H2S)2 1.351e-09 1.373e-09 -8.869 -8.862 0.007 27.88
S(6) 1.986e-02 S(6) 1.986e-02
SO4-2 1.320e-02 5.093e-03 -1.880 -2.293 -0.414 16.79 SO4-2 1.136e-02 4.443e-03 -1.945 -2.352 -0.408 23.91
CaSO4 3.465e-03 3.524e-03 -2.460 -2.453 0.007 8.42 CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42
MgSO4 2.578e-03 2.668e-03 -2.589 -2.574 0.015 2.94 NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67
NaSO4- 4.703e-04 3.335e-04 -3.328 -3.477 -0.149 16.08 MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04
Mg(SO4)2-2 5.602e-05 2.438e-05 -4.252 -4.613 -0.361 50.17 KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45
KSO4- 3.662e-05 2.600e-05 -4.436 -4.585 -0.149 24.41 Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88
HSO4- 3.953e-07 3.102e-07 -6.403 -6.508 -0.105 41.70 HSO4- 3.438e-07 2.706e-07 -6.464 -6.568 -0.104 41.70
FeSO4 4.060e-08 4.130e-08 -7.391 -7.384 0.007 -6.81 FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81
CaHSO4+ 1.436e-08 1.127e-08 -7.843 -7.948 -0.105 (0) CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0)
FeHSO4+ 1.170e-13 9.183e-14 -12.932 -13.037 -0.105 (0) FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm) Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite -0.07 -4.81 -4.75 CaSO4 Anhydrite -0.11 -4.85 -4.75 CaSO4
Aragonite 0.19 -8.48 -8.67 CaCO3 Aragonite 0.20 -8.47 -8.67 CaCO3
Arcanite -6.17 -7.72 -1.55 K2SO4 Arcanite -6.28 -7.84 -1.55 K2SO4
Calcite 0.44 -8.48 -8.92 CaCO3 Calcite 0.46 -8.47 -8.92 CaCO3
CH2O -14.60 -14.60 0.00 CH2O CH2O -14.58 -14.58 0.00 CH2O
CO2(g) -0.95 -2.75 -1.80 CO2 CO2(g) -0.95 -2.75 -1.80 CO2
Dolomite 0.49 -17.56 -18.06 CaMg(CO3)2 Dolomite 0.54 -17.51 -18.06 CaMg(CO3)2
Epsomite -3.91 -5.41 -1.50 MgSO4:7H2O Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O
FeS(ppt) -1.03 -4.94 -3.92 FeS FeS(ppt) -1.02 -4.93 -3.92 FeS
Gypsum -0.15 -4.81 -4.66 CaSO4:2H2O Gypsum -0.19 -4.85 -4.66 CaSO4:2H2O
H2(g) -6.08 -9.22 -3.14 H2 H2(g) -6.07 -9.21 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.63 -10.55 -7.92 H2S H2S(g) -2.63 -10.55 -7.92 H2S
Halite -5.06 -3.47 1.60 NaCl Halite -5.09 -3.50 1.60 NaCl
Hexahydrite -3.90 -5.41 -1.51 MgSO4:6H2O Hexahydrite -3.92 -5.44 -1.51 MgSO4:6H2O
Kieserite -4.09 -5.41 -1.32 MgSO4:H2O Kieserite -4.11 -5.43 -1.32 MgSO4:H2O
Mackinawite -0.29 -4.94 -4.65 FeS Mackinawite -0.29 -4.93 -4.65 FeS
Melanterite -8.05 -9.91 -1.85 FeSO4:7H2O Melanterite -8.11 -9.96 -1.85 FeSO4:7H2O
Mirabilite -5.46 -5.52 -0.06 Na2SO4:10H2O Mirabilite -5.58 -5.63 -0.06 Na2SO4:10H2O
O2(g) -59.99 -63.06 -3.07 O2 O2(g) -60.02 -63.09 -3.07 O2
Pyrite 7.98 -9.57 -17.54 FeS2 Pyrite 7.97 -9.57 -17.54 FeS2
Siderite -2.48 -13.57 -11.10 FeCO3 Siderite -2.47 -13.57 -11.10 FeCO3
Sulfur -2.11 1.98 4.09 S Sulfur -2.13 1.97 4.09 S
Sylvite -4.57 -4.57 0.00 KCl Sylvite -4.60 -4.60 0.00 KCl
Thenardite -5.02 -5.51 -0.49 Na2SO4 Thenardite -5.14 -5.63 -0.49 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -399,7 +404,7 @@ Solution 1: Recharge number 3
Input Delta Input+Delta Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00 pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.016e-03 + 1.063e-04 = 4.122e-03 Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03
@ -423,17 +428,17 @@ Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00 pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03 Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 C(4) 6.870e-03 + 0.000e+00 = 6.870e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.177e-09 + 0.000e+00 = 1.177e-09 H(0) 1.219e-09 + 0.000e+00 = 1.219e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03 K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.229e-03 = 3.066e-02 Na 3.189e-02 + -1.221e-03 = 3.067e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
@ -446,8 +451,8 @@ Solution 2: Mysse
Isotopic composition of phases: Isotopic composition of phases:
13C Dolomite 3 + 0 = 3 13C Dolomite 3 + 0 = 3
13C Calcite -1.5 + 0 = -1.5 13C Calcite -1.5 + 0 = -1.5
34S Anhydrite 13.5 + -0.715702 = 12.7843 34S Anhydrite 13.5 + -0.70933 = 12.7907
13C CH2O -25 + 3.93546 = -21.0645 13C CH2O -25 + 3.88835 = -21.1116
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum Solution fractions: Minimum Maximum
@ -455,24 +460,24 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 1.120e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.06, 0.49) Dolomite 1.120e-02 1.022e-02 1.195e-02 CaMg(CO3)2 ( 1.07, 0.54)
Calcite -2.404e-02 -2.597e-02 -2.113e-02 CaCO3 ( 0.46, 0.44) Calcite -2.404e-02 -2.597e-02 -2.112e-02 CaCO3 ( 0.47, 0.46)
Anhydrite 2.293e-02 2.037e-02 2.378e-02 CaSO4 ( -2.35, -0.07) Anhydrite 2.292e-02 2.037e-02 2.378e-02 CaSO4 ( -2.34, -0.11)
CH2O 4.222e-03 2.482e-03 5.808e-03 CH2O ( , ) CH2O 4.214e-03 2.473e-03 5.798e-03 CH2O ( , )
Goethite 9.867e-04 5.146e-04 1.418e-03 FeOOH ( , ) Goethite 9.845e-04 5.123e-04 1.415e-03 FeOOH ( , )
Pyrite -9.873e-04 -1.417e-03 -5.163e-04 FeS2 ( , ) Pyrite -9.851e-04 -1.414e-03 -5.140e-04 FeS2 ( , )
MgX2 -7.665e-03 -8.591e-03 -6.972e-03 MgX2 ( , ) MgX2 -7.669e-03 -8.595e-03 -6.972e-03 MgX2 ( , )
NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60)
Redox mole transfers: Redox mole transfers:
Fe(3) 9.867e-04 Fe(3) 9.845e-04
H(0) -1.177e-09 H(0) -1.219e-09
S(-2) -2.235e-03 S(-2) -2.230e-03
Sum of residuals (epsilons in documentation): 2.313e+00 Sum of residuals (epsilons in documentation): 2.315e+00
Sum of delta/uncertainty limit: 4.445e+00 Sum of delta/uncertainty limit: 4.435e+00
Maximum fractional error in element concentration: 5.000e-02 Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases. Model contains minimum number of phases.
@ -483,7 +488,7 @@ Solution 1: Recharge number 3
Input Delta Input+Delta Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00 pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.016e-03 + 1.063e-04 = 4.122e-03 Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03
@ -507,17 +512,17 @@ Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00 pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.286e-03 + 0.000e+00 = 5.286e-03 Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.426e-04 = 6.527e-03 C(4) 6.870e-03 + -3.383e-04 = 6.532e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.177e-09 + 0.000e+00 = 1.177e-09 H(0) 1.219e-09 + 0.000e+00 = 1.219e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03 K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.229e-03 = 3.066e-02 Na 3.189e-02 + -1.221e-03 = 3.067e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
@ -530,7 +535,7 @@ Solution 2: Mysse
Isotopic composition of phases: Isotopic composition of phases:
13C Dolomite 3 + 2 = 5 13C Dolomite 3 + 2 = 5
13C Calcite -1.5 + -1 = -2.5 13C Calcite -1.5 + -1 = -2.5
34S Anhydrite 13.5 + -0.146069 = 13.3539 34S Anhydrite 13.5 + -0.146689 = 13.3533
13C CH2O -25 + 5 = -20 13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
@ -539,24 +544,24 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 5.446e-03 4.995e-03 5.842e-03 CaMg(CO3)2 ( 1.06, 0.49) Dolomite 5.447e-03 4.995e-03 5.843e-03 CaMg(CO3)2 ( 1.07, 0.54)
Calcite -1.215e-02 -1.337e-02 -1.066e-02 CaCO3 ( 0.46, 0.44) Calcite -1.215e-02 -1.336e-02 -1.066e-02 CaCO3 ( 0.47, 0.46)
Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.35, -0.07) Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.34, -0.11)
CH2O 3.488e-03 2.482e-03 4.301e-03 CH2O ( , ) CH2O 3.489e-03 2.473e-03 4.302e-03 CH2O ( , )
Goethite 7.909e-04 5.146e-04 1.016e-03 FeOOH ( , ) Goethite 7.911e-04 5.123e-04 1.016e-03 FeOOH ( , )
Pyrite -7.915e-04 -1.015e-03 -5.163e-04 FeS2 ( , ) Pyrite -7.917e-04 -1.016e-03 -5.140e-04 FeS2 ( , )
Ca.75Mg.25X2 -7.665e-03 -8.591e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) Ca.75Mg.25X2 -7.669e-03 -8.595e-03 -6.972e-03 Ca.75Mg.25X2 ( , )
NaX 1.533e-02 1.394e-02 1.718e-02 NaX ( , ) NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.06) Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.57) Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60)
Redox mole transfers: Redox mole transfers:
Fe(3) 7.909e-04 Fe(3) 7.911e-04
H(0) -1.177e-09 H(0) -1.219e-09
S(-2) -1.843e-03 S(-2) -1.843e-03
Sum of residuals (epsilons in documentation): 3.321e+00 Sum of residuals (epsilons in documentation): 3.311e+00
Sum of delta/uncertainty limit: 7.370e+00 Sum of delta/uncertainty limit: 7.361e+00
Maximum fractional error in element concentration: 5.000e-02 Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases. Model contains minimum number of phases.

1
phreeqc3-examples/ex19.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------

1
phreeqc3-examples/ex19b.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------

1221
phreeqc3-examples/ex2.out
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File diff suppressed because it is too large Load Diff

80
phreeqc3-examples/ex2.sel
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@ -1,53 +1,53 @@
sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
1 react 1 -99 0 1 7.06605 10.7446 25.000 -0.3045 0.0000 1 react 1 -99 0 1 7.06605 10.745 25.000 -0.3045 0.0000
1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000 1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000
1 react 1 -99 0 3 7.03885 10.6068 27.000 -0.2825 0.0000 1 react 1 -99 0 3 7.03885 10.6068 27.000 -0.2825 0.0000
1 react 1 -99 0 4 7.0254 10.5389 28.000 -0.2716 0.0000 1 react 1 -99 0 4 7.0254 10.5392 28.000 -0.2716 0.0000
1 react 1 -99 0 5 7.01206 10.472 29.000 -0.2608 0.0000 1 react 1 -99 0 5 7.01206 10.4719 29.000 -0.2608 0.0000
1 react 1 -99 0 6 6.99884 10.4042 30.000 -0.2500 0.0000 1 react 1 -99 0 6 6.99884 10.4042 30.000 -0.2500 0.0000
1 react 1 -99 0 7 6.98574 10.3381 31.000 -0.2392 0.0000 1 react 1 -99 0 7 6.98574 10.3382 31.000 -0.2392 0.0000
1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000 1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000
1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000 1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000
1 react 1 -99 0 10 6.94718 10.1398 34.000 -0.2073 0.0000 1 react 1 -99 0 10 6.94718 10.1394 34.000 -0.2073 0.0000
1 react 1 -99 0 11 6.93459 10.0744 35.000 -0.1967 0.0000 1 react 1 -99 0 11 6.93459 10.0743 35.000 -0.1967 0.0000
1 react 1 -99 0 12 6.92213 10.0096 36.000 -0.1862 0.0000 1 react 1 -99 0 12 6.92213 10.0094 36.000 -0.1862 0.0000
1 react 1 -99 0 13 6.90981 -1.77748 37.000 -0.1757 0.0000 1 react 1 -99 0 13 6.90981 -1.77753 37.000 -0.1757 0.0000
1 react 1 -99 0 14 6.89762 9.88087 38.000 -0.1653 0.0000 1 react 1 -99 0 14 6.89762 9.88094 38.000 -0.1653 0.0000
1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000 1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000
1 react 1 -99 0 16 6.87366 9.75454 40.000 -0.1445 0.0000 1 react 1 -99 0 16 6.87366 9.75448 40.000 -0.1445 0.0000
1 react 1 -99 0 17 6.86189 9.6907 41.000 -0.1342 0.0000 1 react 1 -99 0 17 6.86189 9.69091 41.000 -0.1342 0.0000
1 react 1 -99 0 18 6.85026 9.62849 42.000 -0.1239 0.0000 1 react 1 -99 0 18 6.85026 9.62849 42.000 -0.1239 0.0000
1 react 1 -99 0 19 6.83878 9.56563 43.000 -0.1137 0.0000 1 react 1 -99 0 19 6.83878 9.56557 43.000 -0.1137 0.0000
1 react 1 -99 0 20 6.82743 9.50339 44.000 -0.1035 0.0000 1 react 1 -99 0 20 6.82743 9.50326 44.000 -0.1035 0.0000
1 react 1 -99 0 21 6.81623 9.4423 45.000 -0.0934 0.0000 1 react 1 -99 0 21 6.81623 9.44229 45.000 -0.0934 0.0000
1 react 1 -99 0 22 6.80517 9.38059 46.000 -0.0833 0.0000 1 react 1 -99 0 22 6.80517 9.38053 46.000 -0.0833 0.0000
1 react 1 -99 0 23 6.79425 9.31892 47.000 -0.0732 0.0000 1 react 1 -99 0 23 6.79425 9.31897 47.000 -0.0732 0.0000
1 react 1 -99 0 24 6.78347 9.28758 48.000 -0.0632 0.0000 1 react 1 -99 0 24 6.78347 9.21452 48.000 -0.0632 0.0000
1 react 1 -99 0 25 6.77284 9.19657 49.000 -0.0532 0.0000 1 react 1 -99 0 25 6.77284 9.19666 49.000 -0.0532 0.0000
1 react 1 -99 0 26 6.76235 -1.65497 50.000 -0.0432 0.0000 1 react 1 -99 0 26 6.76235 -1.65493 50.000 -0.0432 0.0000
1 react 1 -99 0 27 6.752 9.07753 51.000 -0.0333 0.0000 1 react 1 -99 0 27 6.752 -2.0958 51.000 -0.0333 0.0000
1 react 1 -99 0 28 6.7418 9.04685 52.000 -0.0234 0.0000 1 react 1 -99 0 28 6.7418 9.04692 52.000 -0.0234 0.0000
1 react 1 -99 0 29 6.73173 8.91536 53.000 -0.0136 0.0000 1 react 1 -99 0 29 6.73173 8.91531 53.000 -0.0136 0.0000
1 react 1 -99 0 30 6.72181 -1.62166 54.000 -0.0038 0.0000 1 react 1 -99 0 30 6.72181 -1.62167 54.000 -0.0038 0.0000
1 react 1 -99 0 31 6.71125 8.83248 55.000 0.0000 -0.0060 1 react 1 -99 0 31 6.71125 8.8323 55.000 0.0000 -0.0060
1 react 1 -99 0 32 6.70039 8.7747 56.000 0.0000 -0.0157 1 react 1 -99 0 32 6.70039 8.80527 56.000 0.0000 -0.0157
1 react 1 -99 0 33 6.68965 8.71845 57.000 0.0000 -0.0254 1 react 1 -99 0 33 6.68965 8.74835 57.000 0.0000 -0.0254
1 react 1 -99 0 34 6.67903 8.66099 58.000 0.0000 -0.0350 1 react 1 -99 0 34 6.67903 8.66106 58.000 0.0000 -0.0350
1 react 1 -99 0 35 6.66853 8.60479 59.000 0.0000 -0.0446 1 react 1 -99 0 35 6.66853 8.60472 59.000 0.0000 -0.0446
1 react 1 -99 0 36 6.65815 8.54826 60.000 0.0000 -0.0542 1 react 1 -99 0 36 6.65815 8.54858 60.000 0.0000 -0.0542
1 react 1 -99 0 37 6.64789 8.4935 61.000 0.0000 -0.0638 1 react 1 -99 0 37 6.64789 8.49291 61.000 0.0000 -0.0638
1 react 1 -99 0 38 6.63774 8.43683 62.000 0.0000 -0.0733 1 react 1 -99 0 38 6.63774 8.4911 62.000 0.0000 -0.0733
1 react 1 -99 0 39 6.62771 8.38286 63.000 0.0000 -0.0828 1 react 1 -99 0 39 6.62771 8.38287 63.000 0.0000 -0.0828
1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922 1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922
1 react 1 -99 0 41 6.608 8.27289 65.000 0.0000 -0.1016 1 react 1 -99 0 41 6.608 8.27306 65.000 0.0000 -0.1016
1 react 1 -99 0 42 6.59833 8.21823 66.000 0.0000 -0.1110 1 react 1 -99 0 42 6.59833 8.21823 66.000 0.0000 -0.1110
1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204 1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204
1 react 1 -99 0 44 6.57931 8.10992 68.000 0.0000 -0.1297 1 react 1 -99 0 44 6.57931 8.11019 68.000 0.0000 -0.1297
1 react 1 -99 0 45 6.56998 8.05651 69.000 0.0000 -0.1390 1 react 1 -99 0 45 6.56998 8.0567 69.000 0.0000 -0.1390
1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483 1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483
1 react 1 -99 0 47 6.55165 7.94963 71.000 0.0000 -0.1575 1 react 1 -99 0 47 6.55165 7.94953 71.000 0.0000 -0.1575
1 react 1 -99 0 48 6.54265 7.92563 72.000 0.0000 -0.1667 1 react 1 -99 0 48 6.54265 7.92562 72.000 0.0000 -0.1667
1 react 1 -99 0 49 6.53376 7.87284 73.000 0.0000 -0.1758 1 react 1 -99 0 49 6.53376 7.8729 73.000 0.0000 -0.1758
1 react 1 -99 0 50 6.52499 7.79021 74.000 0.0000 -0.1850 1 react 1 -99 0 50 6.52499 7.79009 74.000 0.0000 -0.1850
1 react 1 -99 0 51 6.51633 7.73768 75.000 0.0000 -0.1941 1 react 1 -99 0 51 6.51633 7.73789 75.000 0.0000 -0.1941

78
phreeqc3-examples/ex20a.out
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@ -217,8 +217,8 @@ Calcite 2.54e-07
Isotope Ratio Ratio Input Units Isotope Ratio Ratio Input Units
R(D) 1.55760e-04 -1.3101e-11 permil R(D) 1.55760e-04 -6.6613e-13 permil
R(18O) 2.00520e-03 -3.9447e-07 permil R(18O) 2.00520e-03 -3.9446e-07 permil
R(13C) 1.11802e-02 -0.00026756 permil R(13C) 1.11802e-02 -0.00026756 permil
R(D) H2O(l) 1.55760e-04 1.138e-05 permil R(D) H2O(l) 1.55760e-04 1.138e-05 permil
R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil R(18O) H2O(l) 2.00520e-03 -3.9132e-05 permil
@ -249,15 +249,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435
Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777
Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 Alpha D H3O+/H2O(l) 1.0417 40.82 40.82
Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86
Alpha D H2(aq)/H2O(l) 1 5.7732e-12 0 Alpha D H2(aq)/H2O(l) 1 -2.2204e-12 0
Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223
Alpha D HCO3-/H2O(l) 1 2.2555e-09 0 Alpha D HCO3-/H2O(l) 1 2.2549e-09 0
Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0
Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622
Alpha 18O CO3-2/H2O(l) 1 -1.5554e-09 0 Alpha 18O CO3-2/H2O(l) 1 -1.5561e-09 0
Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261
Alpha D CH4(aq)/H2O(l) 1 -3.7507e-09 0 Alpha D CH4(aq)/H2O(l) 1 -3.7301e-09 0
Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0
Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383
Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
@ -284,7 +284,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.667e-13 Electrical balance (eq) = 1.667e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 64 Iterations = 94
Total H = 1.109971e+02 Total H = 1.109971e+02
Total O = 5.540110e+01 Total O = 5.540110e+01
@ -296,18 +296,18 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641
OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0)
H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00 H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00
H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07
C(-4) 2.777e-27 C(-4) 2.760e-27
CH4 2.775e-27 2.777e-27 -26.557 -26.556 0.000 (0) CH4 2.758e-27 2.759e-27 -26.559 -26.559 0.000 (0)
CH3D 1.729e-30 1.730e-30 -29.762 -29.762 0.000 (0) CH3D 1.718e-30 1.719e-30 -29.765 -29.765 0.000 (0)
C(4) 1.984e-03 C(4) 1.984e-03
HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0) HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0)
CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0) CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0)
CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0) CO3-2 1.661e-05 1.344e-05 -4.780 -4.872 -0.092 (0)
CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0) CaHCO3+ 5.917e-06 5.618e-06 -5.228 -5.250 -0.023 (0)
CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0) CaCO3 5.466e-06 5.469e-06 -5.262 -5.262 0.000 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0) NaCO3- 3.463e-07 3.284e-07 -6.461 -6.484 -0.023 (0)
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
@ -315,14 +315,14 @@ C(4) 1.984e-03
CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0) CO2[18O]-2 9.993e-08 8.086e-08 -7.000 -7.092 -0.092 (0)
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HCO[18O]2- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]2O- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0) HC[18O]O[18O]- 7.705e-09 7.307e-09 -8.113 -8.136 -0.023 (0)
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO2[18O] 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHCO[18O]O 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
Ca 3.098e-04 Ca 3.098e-04
Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0) Ca+2 2.982e-04 2.422e-04 -3.525 -3.616 -0.090 (0)
@ -332,21 +332,21 @@ Ca 3.098e-04
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0) CaCO2[18O] 3.288e-08 3.290e-08 -7.483 -7.483 0.000 (0)
CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHCO2[18O]+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaHC[18O]O2+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0)
CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0)
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
D(0) 5.656e-19 D(0) 5.647e-19
HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0) HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0)
D2 4.404e-23 4.406e-23 -22.356 -22.356 0.000 (0) D2 4.397e-23 4.399e-23 -22.357 -22.357 0.000 (0)
D(1) 1.734e-02 D(1) 1.734e-02
HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0)
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0) D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0)
DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0)
H(0) 3.632e-15 H(0) 3.626e-15
H2 1.815e-15 1.816e-15 -14.741 -14.741 0.000 (0) H2 1.812e-15 1.813e-15 -14.742 -14.742 0.000 (0)
HD 5.655e-19 5.658e-19 -18.248 -18.247 0.000 (0) HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0)
Na 1.385e-03 Na 1.385e-03
Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0)
NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0)
@ -358,11 +358,11 @@ Na 1.385e-03
NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0)
NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -62.901 -62.900 0.000 (0) O2 0.000e+00 0.000e+00 -62.899 -62.899 0.000 (0)
O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0) O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0)
[13C](-4) 3.079e-29 [13C](-4) 3.059e-29
[13C]H4 3.077e-29 3.078e-29 -28.512 -28.512 0.000 (0) [13C]H4 3.057e-29 3.059e-29 -28.515 -28.514 0.000 (0)
[13C]H3D 1.917e-32 1.918e-32 -31.717 -31.717 0.000 (0) [13C]H3D 1.905e-32 1.906e-32 -31.720 -31.720 0.000 (0)
[13C](4) 2.218e-05 [13C](4) 2.218e-05
H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0)
[13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0) [13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0)
@ -370,20 +370,20 @@ O(0) 0.000e+00
CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0) CaH[13C]O3+ 6.616e-08 6.281e-08 -7.179 -7.202 -0.023 (0)
Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0) Ca[13C]O3 6.104e-08 6.107e-08 -7.214 -7.214 0.000 (0)
H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) H[13C]O2[18O]- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0) H[13C][18O]O2- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
H[13C]O[18O]O- 4.296e-08 4.075e-08 -7.367 -7.390 -0.023 (0)
NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0) NaH[13C]O3 1.499e-08 1.499e-08 -7.824 -7.824 0.000 (0)
Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0) Na[13C]O3- 3.866e-09 3.667e-09 -8.413 -8.436 -0.023 (0)
D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0) D[13C]O3- 3.337e-09 3.165e-09 -8.477 -8.500 -0.023 (0)
[13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0) [13C]O[18O] 1.203e-09 1.204e-09 -8.920 -8.920 0.000 (0)
[13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0) [13C]O2[18O]-2 1.116e-09 9.028e-10 -8.952 -9.044 -0.092 (0)
Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0)
CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0) CaH[13C][18O]O2+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) CaH[13C]O[18O]O+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
CaH[13C]O2[18O]+ 1.327e-10 1.260e-10 -9.877 -9.900 -0.023 (0)
H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) H[13C][18O]2O- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0) H[13C][18O]O[18O]- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
H[13C]O[18O]2- 8.615e-11 8.171e-11 -10.065 -10.088 -0.023 (0)
NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C]O2[18O] 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C]O[18O]O 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0) NaH[13C][18O]O2 3.005e-11 3.007e-11 -10.522 -10.522 0.000 (0)
@ -392,11 +392,11 @@ O(0) 0.000e+00
H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0) H2[18O] 1.114e-01 2.001e-03 -0.953 -2.699 -1.746 (0)
HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0)
HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO2[18O]- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0)
[18O](0) 0.000e+00 [18O](0) 0.000e+00
O[18O] 0.000e+00 0.000e+00 -65.297 -65.297 0.000 (0) O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0)
[18O]2 0.000e+00 0.000e+00 -68.296 -68.296 0.000 (0) [18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -407,10 +407,10 @@ O(0) 0.000e+00
[13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2 [13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2
[13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D [13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D
[13C]H4(g) -25.65 -28.51 -2.86 [13C]H4 [13C]H4(g) -25.65 -28.51 -2.86 [13C]H4
[13C]HD3(g) -36.47 -39.93 -3.46 [13C]HD3 [13C]HD3(g) -36.48 -39.94 -3.46 [13C]HD3
[13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2
[13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O]
[18O]2(g) -66.01 -68.30 -2.29 [18O]2 [18O]2(g) -66.00 -68.29 -2.29 [18O]2
C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2
Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3
Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O]
@ -421,8 +421,8 @@ O(0) 0.000e+00
CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2
Calcite -0.01 -8.49 -8.48 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3
CD4(g) -38.93 -41.79 -2.86 CD4 CD4(g) -38.93 -41.79 -2.86 CD4
CH2D2(g) -30.53 -34.17 -3.64 CH2D2 CH2D2(g) -30.54 -34.17 -3.64 CH2D2
CH3D(g) -26.90 -30.36 -3.46 CH3D CH3D(g) -26.90 -30.37 -3.46 CH3D
CH4(g) -23.70 -26.56 -2.86 CH4 CH4(g) -23.70 -26.56 -2.86 CH4
CHD3(g) -34.52 -37.98 -3.46 CHD3 CHD3(g) -34.52 -37.98 -3.46 CHD3
CO2(g) -3.12 -4.59 -1.47 CO2 CO2(g) -3.12 -4.59 -1.47 CO2
@ -437,7 +437,7 @@ O(0) 0.000e+00
HD[18O](g) -7.75 -6.51 1.25 HD[18O] HD[18O](g) -7.75 -6.51 1.25 HD[18O]
HDO(g) -5.05 -3.81 1.24 HDO HDO(g) -5.05 -3.81 1.24 HDO
O2(g) -60.01 -62.90 -2.89 O2 O2(g) -60.01 -62.90 -2.89 O2
O[18O](g) -62.71 -65.60 -2.89 O[18O] O[18O](g) -62.70 -65.60 -2.89 O[18O]
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

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phreeqc3-examples/ex20b.out
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phreeqc3-examples/ex21
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@ -1,6 +1,9 @@
#DATABASE ../database/phreeqc.dat
TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
# NEW: viscosity effects in solution and Donnan EDL, (and, possibly correct co-ion in Donnan layer to the DLVO values)
KNOBS; -tol 1e-16; -diagonal_scale true
KNOBS; -tol 1e-16
SOLUTION_MASTER_SPECIES SOLUTION_MASTER_SPECIES
# element species alk gfw_formula element_gfw # element species alk gfw_formula element_gfw
Hto Hto 0.0 20 20 Hto Hto 0.0 20 20
@ -8,14 +11,14 @@ SOLUTION_MASTER_SPECIES
Cl_tr Cl_tr- 0.0 36 36 Cl_tr Cl_tr- 0.0 36 36
Cs Cs+ 0.0 132.905 132.905 Cs Cs+ 0.0 132.905 132.905
SOLUTION_SPECIES SOLUTION_SPECIES
Hto = Hto; log_k 0; -gamma 1e6 0; -dw 2.236e-9 # start with finding tortuosity from HTO
# Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.23 Hto = Hto; log_k 0; -gamma 1e5 0; -dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated.
# Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.31e-9 # dw = dw(water) / 1.55 = 2.03e-9 / 1.55 # estimate f_free and f_DL_charge, increase tortuosity
# Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.23 Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5
# adapted for the harmonic mean calc's in version 3.4.2 # use erm_ddl to fit Na
Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9; -erm_ddl 1.6 Na_tr+ = Na_tr+; log_k 0; -gamma 4.0 0.075; -dw 1.33e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3
Cl_tr- = Cl_tr-; log_k 0; -gamma 3.5 0.015; -dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 # use interlayer diffusion to fit Cs
Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9; -erm_ddl 1.6 Cs+ = Cs+; log_k 0; -gamma 3.5 0.015; -dw 2.07e-9 0 0 0 0 0 0.5 ; -erm_ddl 1.3
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
Su_fes Su_fes- # Frayed Edge Sites Su_fes Su_fes- # Frayed Edge Sites
Su_ii Su_ii- # Type II sites of intermediate strength Su_ii Su_ii- # Type II sites of intermediate strength
@ -49,7 +52,7 @@ SOLUTION 3 tracer solution
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
# uncomment tracer concentrations and kg water 1 by 1... # uncomment tracer concentrations and kg water 1 by 1... (the experimental water volumes are different)
Hto 1.14e-6; -water 0.2 Hto 1.14e-6; -water 0.2
# Cl_tr 2.505e-2; -water 0.502 # Cl_tr 2.505e-2; -water 0.502
# Cs 1; Na_tr 1.87e-7; -water 1.02 # Cs 1; Na_tr 1.87e-7; -water 1.02
@ -78,8 +81,10 @@ USER_PUNCH
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
# 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater) # 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
# adapted for the harmonic mean calc's in version 3.4.2 # adapted for the harmonic mean calc's in version 3.4.2
140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
151 correct_$ = ' false'
# 152 correct_$ = ' true' # if 'true' correct the co-ion concentrations in the Donnan volume
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
@ -105,16 +110,15 @@ USER_PUNCH
360 nfilt1 = 1 # number of cells in filter 1 360 nfilt1 = 1 # number of cells in filter 1
370 nfilt2 = 1 # number of cells in filter 2 370 nfilt2 = 1 # number of cells in filter 2
380 nclay = 11 # number of clay cells 380 nclay = 11 # number of clay cells
390 f_free = 0.117 # fraction of free pore water (0.01 - 1) 390 f_free = 0.11 # fraction of free pore water (0.01 - 1)
400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer 400 f_DL_charge = 0.48 # fraction of CEC charge in electrical double layer
410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters # 400 f_free = 0.2 : f_DL_charge = 0.5 # higher f_free ===> higher f_DL_charge, found from Cl- and Na+
410 tort_n = -1.00 # exponent in Archie's law, found from HTO
420 G_clay = por_clay^tort_n # geometrical factor 420 G_clay = por_clay^tort_n # geometrical factor
430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion 430 interlayer_D$ = 'true' # 'true' or 'false' for interlayer diffusion
# 440 G_IL = 700 # geometrical factor for clay interlayers 440 G_IL = 1300 # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation
# adapted for the harmonic mean calc's in version 3.4.2
440 G_IL = 1300 # geometrical factor for clay interlayers
450 punch_time = 60 * 60 * 6 # punch time / seconds 450 punch_time = 60 * 60 * 6 # punch time / seconds
460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization 460 profile$ = 'false' # 'true' or 'false' for c/x profile visualization
470 IF nfilt1 = 0 THEN thickn_filter1 = 0 470 IF nfilt1 = 0 THEN thickn_filter1 = 0
480 IF nfilt2 = 0 THEN thickn_filter2 = 0 480 IF nfilt2 = 0 THEN thickn_filter2 = 0
@ -165,7 +169,7 @@ USER_PUNCH
900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$
940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
960 r1 = r1 + x 960 r1 = r1 + x

531
phreeqc3-examples/ex21.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -22,6 +23,7 @@ Reading input data for simulation 1.
TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201 TITLE Diffusion through Opalinus Clay in a radial diffusion cell, Appelo, Van Loon and Wersin, 2010, GCA 74, 1201
KNOBS KNOBS
tolerance 1e-16 tolerance 1e-16
diagonal_scale true
SOLUTION_MASTER_SPECIES SOLUTION_MASTER_SPECIES
Hto Hto 0.0 20 20 Hto Hto 0.0 20 20
Na_tr Na_tr+ 0.0 22 22 Na_tr Na_tr+ 0.0 22 22
@ -30,22 +32,22 @@ Reading input data for simulation 1.
SOLUTION_SPECIES SOLUTION_SPECIES
Hto = Hto Hto = Hto
log_k 0 log_k 0
gamma 1e6 0 gamma 1e5 0
dw 2.236e-9 dw 2.3e-9 0 0 0 0 0 0.5 # diffusion coefficient is multiplied by (viscos_0 /viscos)^0.5, the viscosity of the DDL is calculated.
Na_tr+ = Na_tr+
log_k 0
gamma 4.0 0.075
dw 1.33e-9
erm_ddl 1.6
Cl_tr- = Cl_tr- Cl_tr- = Cl_tr-
log_k 0 log_k 0
gamma 3.5 0.015 gamma 3.5 0.015
dw 1.18e-9 # dw = dw(water) / 1.72 = 2.03e-9 / 1.72 dw 1.35e-9 0 0 0 0 0 0.5 # increase tortuosity for anions: 2.03e-9 / 1.35e-9 = 1.5
Na_tr+ = Na_tr+
log_k 0
gamma 4.0 0.075
dw 1.33e-9 0 0 0 0 0 0.5
erm_ddl 1.3
Cs+ = Cs+ Cs+ = Cs+
log_k 0 log_k 0
gamma 3.5 0.015 gamma 3.5 0.015
dw 2.07e-9 dw 2.07e-9 0 0 0 0 0 0.5
erm_ddl 1.6 erm_ddl 1.3
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
Su_fes Su_fes- # Frayed Edge Sites Su_fes Su_fes- # Frayed Edge Sites
Su_ii Su_ii- # Type II sites of intermediate strength Su_ii Su_ii- # Type II sites of intermediate strength
@ -107,7 +109,7 @@ Initial solution 0. column with only cell 1, two boundary solutions 0 and 2.
pH = 7.000 pH = 7.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 123 Specific Conductance (µS/cm, 25°C) = 122
Density (g/cm³) = 0.99708 Density (g/cm³) = 0.99708
Volume (L) = 1.00298 Volume (L) = 1.00298
Viscosity (mPa s) = 0.89026 Viscosity (mPa s) = 0.89026
@ -197,8 +199,9 @@ Reading input data for simulation 2.
110 thickn_clay = r_ext - r_int # clay thickness / m 110 thickn_clay = r_ext - r_int # clay thickness / m
120 por_clay = 0.159 120 por_clay = 0.159
130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L) 130 rho_b_eps = 2.7 * (1 - por_clay) / por_clay # clay bulk density / porosity / (kg/L)
140 CEC = 0.09 * rho_b_eps # CEC / (eq/L porewater) 140 CEC = 0.12 * rho_b_eps # CEC / (eq/L porewater)
150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater) 150 A_por = 37e3 * rho_b_eps # pore surface area / (m²/L porewater)
151 correct_$ = ' false'
160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4) 160 DIM tracer$(4), exp_time(4), scale_y1$(4), scale_y2$(4), profile_y1$(4), profile_y2$(4)
170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs' 170 DATA 'Hto', 'Cl_tr', 'Na_tr', 'Cs'
180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4) 180 READ tracer$(1), tracer$(2), tracer$(3), tracer$(4)
@ -216,14 +219,14 @@ Reading input data for simulation 2.
360 nfilt1 = 1 # number of cells in filter 1 360 nfilt1 = 1 # number of cells in filter 1
370 nfilt2 = 1 # number of cells in filter 2 370 nfilt2 = 1 # number of cells in filter 2
380 nclay = 11 # number of clay cells 380 nclay = 11 # number of clay cells
390 f_free = 0.117 # fraction of free pore water (0.01 - 1) 390 f_free = 0.11 # fraction of free pore water (0.01 - 1)
400 f_DL_charge = 0.45 # fraction of CEC charge in electrical double layer 400 f_DL_charge = 0.48 # fraction of CEC charge in electrical double layer
410 tort_n = -0.99 # exponent in Archie's law, -1.045 without filters 410 tort_n = -1.00 # exponent in Archie's law, found from HTO
420 G_clay = por_clay^tort_n # geometrical factor 420 G_clay = por_clay^tort_n # geometrical factor
430 interlayer_D$ = 'false' # 'true' or 'false' for interlayer diffusion 430 interlayer_D$ = 'true' # 'true' or 'false' for interlayer diffusion
440 G_IL = 1300 # geometrical factor for clay interlayers 440 G_IL = 1300 # geometrical factor for clay interlayers... the initial rise of Cs suggests stagnant water, see Appelo et al for the calculation
450 punch_time = 60 * 60 * 6 # punch time / seconds 450 punch_time = 60 * 60 * 6 # punch time / seconds
460 profile$ = 'true' # 'true' or 'false' for c/x profile visualization 460 profile$ = 'false' # 'true' or 'false' for c/x profile visualization
470 IF nfilt1 = 0 THEN thickn_filter1 = 0 470 IF nfilt1 = 0 THEN thickn_filter1 = 0
480 IF nfilt2 = 0 THEN thickn_filter2 = 0 480 IF nfilt2 = 0 THEN thickn_filter2 = 0
490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3 490 IF tot("Hto") > 1e-10 THEN tracer = 1 ELSE IF tot("Cl_tr") > 1e-10 THEN tracer = 2 ELSE tracer = 3
@ -264,7 +267,7 @@ Reading input data for simulation 2.
900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water) 900 punch nl$ + ' Su_ ' + TRIM(STR$(f_DL_charge * CEC * V_water)) + STR$(A_por) + ' ' + STR$(V_water)
910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water)) 910 punch nl$ + ' Su_ii ' + TRIM(STR$(7.88e-4 * rho_b_eps * V_water))
920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water)) 920 punch nl$ + ' Su_fes ' + TRIM(STR$(7.4e-5 * rho_b_eps * V_water))
930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) 930 IF f_free < 1 THEN punch nl$ + ' -Donnan ' + TRIM(STR$((1 - f_free) * 1e-3 / A_por)) + ' viscosity calc' + ' correct ' + correct_$
940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$ 940 punch nl$ + 'EXCHANGE ' + num$ + ' -equil ' + num$
950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$ 950 punch nl$ + ' X ' + TRIM(STR$((1 - f_DL_charge) * CEC * V_water)) + nl$
960 r1 = r1 + x 960 r1 = r1 + x
@ -433,12 +436,12 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
pH = 7.600 pH = 7.600
pe = 13.120 Equilibrium with O2(g) pe = 13.120 Equilibrium with O2(g)
Specific Conductance (µS/cm, 23°C) = 28957 Specific Conductance (µS/cm, 23°C) = 29068
Density (g/cm³) = 1.01168 Density (g/cm³) = 1.01168
Volume (L) = 0.20146 Volume (L) = 0.20147
Viscosity (mPa s) = 0.96825 Viscosity (mPa s) = 0.96935
Activity of water = 0.990 Activity of water = 0.990
Ionic strength (mol/kgw) = 3.653e-01 Ionic strength (mol/kgw) = 3.633e-01
Mass of water (kg) = 2.000e-01 Mass of water (kg) = 2.000e-01
Total carbon (mol/kg) = 4.811e-04 Total carbon (mol/kg) = 4.811e-04
Total CO2 (mol/kg) = 4.811e-04 Total CO2 (mol/kg) = 4.811e-04
@ -454,92 +457,94 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.191e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 OH- 5.188e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26
H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H+ 3.237e-08 2.512e-08 -7.490 -7.600 -0.110 0.00
H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06
C(4) 4.811e-04 C(4) 4.811e-04
HCO3- 3.809e-04 2.707e-04 -3.419 -3.568 -0.148 25.73 HCO3- 3.911e-04 2.781e-04 -3.408 -3.556 -0.148 25.30
CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75
NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70
MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 CO2 1.541e-05 1.628e-05 -4.812 -4.788 0.024 34.33
CO2 1.499e-05 1.585e-05 -4.824 -4.800 0.024 34.33 CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 122.80
CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61
MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09
CO3-2 1.901e-06 4.849e-07 -5.721 -6.314 -0.593 -1.67 CO3-2 1.949e-06 4.981e-07 -5.710 -6.303 -0.593 -1.75
SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0)
SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01
(CO2)2 3.964e-12 4.312e-12 -11.402 -11.365 0.037 68.67 SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14
(CO2)2 4.185e-12 4.551e-12 -11.378 -11.342 0.036 68.67
Ca 2.580e-02 Ca 2.580e-02
Ca+2 2.384e-02 6.616e-03 -1.623 -2.179 -0.557 -17.02 Ca+2 2.429e-02 6.749e-03 -1.615 -2.171 -0.556 -17.03
CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42
CaHCO3+ 3.057e-05 2.214e-05 -4.515 -4.655 -0.140 9.84 CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 122.80
CaCO3 4.767e-06 5.185e-06 -5.322 -5.285 0.037 -14.61 CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61
CaOH+ 5.916e-08 4.327e-08 -7.228 -7.364 -0.136 (0) CaOH+ 6.034e-08 4.414e-08 -7.219 -7.355 -0.136 (0)
CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0)
Cl 3.000e-01 Cl 3.000e-01
Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 Cl- 3.000e-01 2.018e-01 -0.523 -0.695 -0.172 18.53
HCl 1.235e-09 1.767e-09 -8.908 -8.753 0.155 (0) HCl 1.239e-09 1.768e-09 -8.907 -8.752 0.155 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.617 -44.580 0.037 28.61 H2 0.000e+00 0.000e+00 -44.617 -44.580 0.036 28.61
Hto 1.140e-09 Hto 1.140e-09
Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0)
K 1.610e-03 K 1.610e-03
K+ 1.595e-03 1.064e-03 -2.797 -2.973 -0.176 9.40 K+ 1.584e-03 1.057e-03 -2.800 -2.976 -0.176 9.40
KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22
KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01
Mg 1.690e-02 Mg 1.690e-02
Mg+2 1.509e-02 4.612e-03 -1.821 -2.336 -0.515 -20.64 Mg+2 1.548e-02 4.737e-03 -1.810 -2.325 -0.514 -20.64
MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62
Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97
MgHCO3+ 2.149e-05 1.449e-05 -4.668 -4.839 -0.171 5.70 MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70
MgCO3 1.903e-06 2.070e-06 -5.721 -5.684 0.037 -17.09 MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09
MgOH+ 7.495e-07 5.502e-07 -6.125 -6.259 -0.134 (0) MgOH+ 7.694e-07 5.651e-07 -6.114 -6.248 -0.134 (0)
Na 2.400e-01 Na 2.400e-01
Na+ 2.374e-01 1.721e-01 -0.624 -0.764 -0.140 -0.85 Na+ 2.347e-01 1.701e-01 -0.629 -0.769 -0.140 -0.85
NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97
NaHCO3 2.383e-05 2.891e-05 -4.623 -4.539 0.084 28.00 NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75
NaOH 5.408e-18 5.883e-18 -17.267 -17.230 0.037 (0) NaOH 5.351e-18 5.818e-18 -17.272 -17.235 0.036 (0)
O(0) 2.437e-04 O(0) 2.438e-04
O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 O2 1.219e-04 1.325e-04 -3.914 -3.878 0.036 30.24
S(6) 1.410e-02 S(6) 1.410e-02
SO4-2 7.729e-03 1.805e-03 -2.112 -2.743 -0.632 16.64 SO4-2 5.877e-03 1.376e-03 -2.231 -2.862 -0.631 32.29
NaSO4- 2.562e-03 1.263e-03 -2.591 -2.899 -0.307 18.52 NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97
CaSO4 1.923e-03 2.092e-03 -2.716 -2.679 0.037 7.42 CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42
MgSO4 1.750e-03 2.071e-03 -2.757 -2.684 0.073 -1.17 MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62
SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16
Mg(SO4)2-2 4.016e-05 1.278e-05 -4.396 -4.894 -0.497 46.11 KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22
KSO4- 1.464e-05 7.267e-06 -4.834 -5.139 -0.304 29.98 Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97
HSO4- 5.771e-09 4.222e-09 -8.239 -8.374 -0.136 40.64 HSO4- 4.398e-09 3.217e-09 -8.357 -8.493 -0.136 40.64
CaHSO4+ 4.591e-10 3.358e-10 -9.338 -9.474 -0.136 (0) CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0)
Sr 5.050e-04 Sr 5.050e-04
Sr+2 4.637e-04 1.285e-04 -3.334 -3.891 -0.557 -16.73 Sr+2 4.726e-04 1.312e-04 -3.325 -3.882 -0.557 -16.74
SrSO4 4.061e-05 4.418e-05 -4.391 -4.355 0.037 24.16 SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16
SrHCO3+ 6.993e-07 4.970e-07 -6.155 -6.304 -0.148 (0) SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0)
SrCO3 3.448e-08 3.750e-08 -7.462 -7.426 0.037 -14.14 SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14
SrOH+ 3.705e-10 2.598e-10 -9.431 -9.585 -0.154 (0) SrOH+ 3.780e-10 2.652e-10 -9.422 -9.576 -0.154 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(296 K, 1 atm) Phase SI** log IAP log K(296 K, 1 atm)
Anhydrite -0.67 -4.92 -4.26 CaSO4 Anhydrite -0.78 -5.03 -4.26 CaSO4
Aragonite -0.17 -8.49 -8.32 CaCO3 Aragonite -0.15 -8.47 -8.32 CaCO3
Arcanite -6.78 -8.69 -1.91 K2SO4 Arcanite -6.91 -8.81 -1.91 K2SO4
Calcite -0.03 -8.49 -8.47 CaCO3 Calcite -0.01 -8.47 -8.47 CaCO3
Celestite 0.01 -6.63 -6.65 SrSO4 Celestite -0.10 -6.74 -6.65 SrSO4
CO2(g) -3.36 -4.80 -1.44 CO2 CO2(g) -3.34 -4.79 -1.44 CO2
Dolomite -0.09 -17.14 -17.05 CaMg(CO3)2 Dolomite -0.05 -17.10 -17.05 CaMg(CO3)2
Epsomite -3.36 -5.11 -1.75 MgSO4:7H2O Epsomite -3.47 -5.22 -1.75 MgSO4:7H2O
Gypsum -0.35 -4.93 -4.58 CaSO4:2H2O Gypsum -0.46 -5.04 -4.58 CaSO4:2H2O
H2(g) -41.48 -44.58 -3.10 H2 H2(g) -41.48 -44.58 -3.10 H2
H2O(g) -1.56 -0.00 1.55 H2O H2O(g) -1.56 -0.00 1.55 H2O
Halite -3.03 -1.46 1.57 NaCl Halite -3.03 -1.46 1.57 NaCl
Hexahydrite -3.54 -5.11 -1.57 MgSO4:6H2O Hexahydrite -3.64 -5.21 -1.57 MgSO4:6H2O
Kieserite -3.91 -5.08 -1.17 MgSO4:H2O Kieserite -4.02 -5.19 -1.17 MgSO4:H2O
Mirabilite -2.99 -4.32 -1.33 Na2SO4:10H2O Mirabilite -3.12 -4.44 -1.33 Na2SO4:10H2O
O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000 O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000
Strontianite -0.94 -10.21 -9.27 SrCO3 Strontianite -0.92 -10.18 -9.27 SrCO3
Sylvite -4.56 -3.67 0.89 KCl Sylvite -4.56 -3.67 0.89 KCl
Thenardite -3.98 -4.27 -0.29 Na2SO4 Thenardite -4.11 -4.40 -0.29 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -574,7 +579,7 @@ Reading input data for simulation 3.
Fe(2) 0.0 Fe(2) 0.0
Alkalinity 0.476 Alkalinity 0.476
SOLUTION 5 SOLUTION 5
water 7.7322e-05 water 7.2695e-05
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -589,15 +594,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 5 SURFACE 5
equilibrate 5 equilibrate 5
Su_ 3.8224e-04 5.2840e+05 6.6087e-04 Su_ 5.4363e-04 5.2840e+05 6.6087e-04
Su_ii 7.4371e-06 Su_ii 7.4371e-06
Su_fes 6.9841e-07 Su_fes 6.9841e-07
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 5 EXCHANGE 5
equilibrate 5 equilibrate 5
X 4.6718e-04 X 5.8893e-04
SOLUTION 6 SOLUTION 6
water 9.5113e-05 water 8.9423e-05
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -612,15 +617,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 6 SURFACE 6
equilibrate 6 equilibrate 6
Su_ 4.7019e-04 5.2840e+05 8.1293e-04 Su_ 6.6871e-04 5.2840e+05 8.1293e-04
Su_ii 9.1484e-06 Su_ii 9.1484e-06
Su_fes 8.5911e-07 Su_fes 8.5911e-07
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 6 EXCHANGE 6
equilibrate 6 equilibrate 6
X 5.7468e-04 X 7.2444e-04
SOLUTION 7 SOLUTION 7
water 1.1291e-04 water 1.0615e-04
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -635,15 +640,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 7 SURFACE 7
equilibrate 7 equilibrate 7
Su_ 5.5814e-04 5.2840e+05 9.6500e-04 Su_ 7.9380e-04 5.2840e+05 9.6500e-04
Su_ii 1.0860e-05 Su_ii 1.0860e-05
Su_fes 1.0198e-06 Su_fes 1.0198e-06
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 7 EXCHANGE 7
equilibrate 7 equilibrate 7
X 6.8218e-04 X 8.5995e-04
SOLUTION 8 SOLUTION 8
water 1.3070e-04 water 1.2288e-04
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -658,15 +663,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 8 SURFACE 8
equilibrate 8 equilibrate 8
Su_ 6.4610e-04 5.2840e+05 1.1171e-03 Su_ 9.1889e-04 5.2840e+05 1.1171e-03
Su_ii 1.2571e-05 Su_ii 1.2571e-05
Su_fes 1.1805e-06 Su_fes 1.1805e-06
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 8 EXCHANGE 8
equilibrate 8 equilibrate 8
X 7.8967e-04 X 9.9547e-04
SOLUTION 9 SOLUTION 9
water 1.4849e-04 water 1.3960e-04
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -681,15 +686,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 9 SURFACE 9
equilibrate 9 equilibrate 9
Su_ 7.3405e-04 5.2840e+05 1.2691e-03 Su_ 1.0440e-03 5.2840e+05 1.2691e-03
Su_ii 1.4282e-05 Su_ii 1.4282e-05
Su_fes 1.3412e-06 Su_fes 1.3412e-06
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 9 EXCHANGE 9
equilibrate 9 equilibrate 9
X 8.9717e-04 X 1.1310e-03
SOLUTION 10 SOLUTION 10
water 1.6628e-04 water 1.5633e-04
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -704,15 +709,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 10 SURFACE 10
equilibrate 10 equilibrate 10
Su_ 8.2200e-04 5.2840e+05 1.4212e-03 Su_ 1.1691e-03 5.2840e+05 1.4212e-03
Su_ii 1.5994e-05 Su_ii 1.5994e-05
Su_fes 1.5019e-06 Su_fes 1.5019e-06
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 10 EXCHANGE 10
equilibrate 10 equilibrate 10
X 1.0047e-03 X 1.2665e-03
SOLUTION 11 SOLUTION 11
water 1.8407e-04 water 1.7306e-04
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -727,15 +732,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 11 SURFACE 11
equilibrate 11 equilibrate 11
Su_ 9.0996e-04 5.2840e+05 1.5733e-03 Su_ 1.2942e-03 5.2840e+05 1.5733e-03
Su_ii 1.7705e-05 Su_ii 1.7705e-05
Su_fes 1.6626e-06 Su_fes 1.6626e-06
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 11 EXCHANGE 11
equilibrate 11 equilibrate 11
X 1.1122e-03 X 1.4020e-03
SOLUTION 12 SOLUTION 12
water 2.0186e-04 water 1.8979e-04
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -750,15 +755,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 12 SURFACE 12
equilibrate 12 equilibrate 12
Su_ 9.9791e-04 5.2840e+05 1.7253e-03 Su_ 1.4192e-03 5.2840e+05 1.7253e-03
Su_ii 1.9416e-05 Su_ii 1.9416e-05
Su_fes 1.8233e-06 Su_fes 1.8233e-06
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 12 EXCHANGE 12
equilibrate 12 equilibrate 12
X 1.2197e-03 X 1.5375e-03
SOLUTION 13 SOLUTION 13
water 2.1966e-04 water 2.0651e-04
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -773,15 +778,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 13 SURFACE 13
equilibrate 13 equilibrate 13
Su_ 1.0859e-03 5.2840e+05 1.8774e-03 Su_ 1.5443e-03 5.2840e+05 1.8774e-03
Su_ii 2.1127e-05 Su_ii 2.1127e-05
Su_fes 1.9840e-06 Su_fes 1.9840e-06
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 13 EXCHANGE 13
equilibrate 13 equilibrate 13
X 1.3272e-03 X 1.6730e-03
SOLUTION 14 SOLUTION 14
water 2.3745e-04 water 2.2324e-04
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -796,15 +801,15 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 14 SURFACE 14
equilibrate 14 equilibrate 14
Su_ 1.1738e-03 5.2840e+05 2.0295e-03 Su_ 1.6694e-03 5.2840e+05 2.0295e-03
Su_ii 2.2839e-05 Su_ii 2.2839e-05
Su_fes 2.1448e-06 Su_fes 2.1448e-06
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 14 EXCHANGE 14
equilibrate 14 equilibrate 14
X 1.4347e-03 X 1.8085e-03
SOLUTION 15 SOLUTION 15
water 2.5524e-04 water 2.3997e-04
pH 7.6 pH 7.6
pe 14 O2(g) -1.0 pe 14 O2(g) -1.0
temp 23 temp 23
@ -819,13 +824,13 @@ Reading input data for simulation 3.
Alkalinity 0.476 Alkalinity 0.476
SURFACE 15 SURFACE 15
equilibrate 15 equilibrate 15
Su_ 1.2618e-03 5.2840e+05 2.1815e-03 Su_ 1.7945e-03 5.2840e+05 2.1815e-03
Su_ii 2.4550e-05 Su_ii 2.4550e-05
Su_fes 2.3055e-06 Su_fes 2.3055e-06
donnan 1.6711e-09 donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 15 EXCHANGE 15
equilibrate 15 equilibrate 15
X 1.5422e-03 X 1.9441e-03
SOLUTION 16 SOLUTION 16
water 5.0266e-03 water 5.0266e-03
pH 7.6 pH 7.6
@ -874,29 +879,29 @@ Reading input data for simulation 3.
MIX 3 MIX 3
4 6.6932e-04 4 6.6932e-04
MIX 4 MIX 4
5 1.9640e-04 5 1.9357e-04
MIX 5 MIX 5
6 1.5725e-04 6 1.5439e-04
MIX 6 MIX 6
7 1.8971e-04 7 1.8625e-04
MIX 7 MIX 7
8 2.2216e-04 8 2.1811e-04
MIX 8 MIX 8
9 2.5461e-04 9 2.4997e-04
MIX 9 MIX 9
10 2.8706e-04 10 2.8183e-04
MIX 10 MIX 10
11 3.1951e-04 11 3.1369e-04
MIX 11 MIX 11
12 3.5196e-04 12 3.4555e-04
MIX 12 MIX 12
13 3.8441e-04 13 3.7741e-04
MIX 13 MIX 13
14 4.1686e-04 14 4.0927e-04
MIX 14 MIX 14
15 4.4931e-04 15 4.4113e-04
MIX 15 MIX 15
16 7.7653e-04 16 7.6509e-04
MIX 16 MIX 16
17 4.2533e-03 17 4.2533e-03
END END
@ -908,8 +913,8 @@ Reading input data for simulation 3.
bcond 1 2 bcond 1 2
stagnant 15 stagnant 15
timest 1.5429e+03 timest 1.5429e+03
multi_d true 2.5000e-09 1.5900e-01 0.0 9.9000e-01 multi_d true 2.5000e-09 1.5900e-01 0.0 1
interlayer_d false 0.001 0.0 1300 interlayer_d true 0.001 0.0 1300
punch_frequency 14 punch_frequency 14
punch_cells 17 punch_cells 17
USER_GRAPH 1 Example 21 USER_GRAPH 1 Example 21
@ -933,240 +938,4 @@ WARNING:
Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns... Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns...
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-17 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-15 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying diagonal scaling ...
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-17 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-15 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying diagonal scaling ...
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-17 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-15 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying diagonal scaling ...
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-17 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-15 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying diagonal scaling ...
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-17 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-15 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying diagonal scaling ...
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-17 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-15 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying diagonal scaling ...
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-17 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-15 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying diagonal scaling ...
WARNING: Maximum iterations exceeded, 100
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying smaller step size, pe step size 10, 5 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying reduced tolerance 1e-17 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying increased tolerance 1e-15 ...
WARNING: Maximum iterations exceeded, 200
WARNING: Numerical method failed with this set of convergence parameters.
WARNING: Trying diagonal scaling ...
TRANSPORT
shifts 0
punch_frequency 2
punch_cells 3-17
USER_GRAPH 1
WARNING: No porosities were read; used the value 1.59e-01 from -multi_D.
-detach
USER_GRAPH 5 Example 21
-chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"
-axis_scale x_axis 0 2.2220e+01
-axis_scale y_axis 0 1.2e-9
-axis_scale sy_axis 0 1.2e-9
-axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"
-headings Hto_free Hto_tot
-plot_concentration_vs x
-initial_solutions true
10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)
20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60
30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03
40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03
50 GOTO 200
60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03
70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90
80 GOTO 200
90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03
100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03
110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03
200 y1 = TOT("Hto")
210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus
220 IF cell_no = 3 THEN put(y1, 15)
230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400
240 y2 = SYS("Hto") / (tot("water") + edl("water"))
250 REM y2 = y2 / 1.4281e+01# conc / kg solid
260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2
270 IF (cell_no > 6) THEN GOTO 400
280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None
290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None
300 put(0, 15)
400 put(xval, 14)
END
WARNING:
Calculating transport: 1 (mobile) cells, 0 shifts, 1 mixruns...
END END

4008
phreeqc3-examples/ex22.out
View File

File diff suppressed because it is too large Load Diff

1
phreeqc3-examples/ex2b.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------

709
phreeqc3-examples/ex3.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -103,62 +104,62 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03 CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.953e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.645e-03 Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.623e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.622e-03 3.621e-03 C 3.576e-03 3.576e-03
Ca 1.645e-03 1.645e-03 Ca 1.623e-03 1.623e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.297 Charge balance pH = 7.295 Charge balance
pe = -1.575 Adjusted to redox equilibrium pe = -1.573 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 304 Specific Conductance (µS/cm, 25°C) = 307
Density (g/cm³) = 0.99726 Density (g/cm³) = 0.99726
Volume (L) = 1.00300 Volume (L) = 1.00300
Viscosity (mPa s) = 0.89187 Viscosity (mPa s) = 0.89219
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 4.826e-03 Ionic strength (mol/kgw) = 4.826e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.291e-03 Total alkalinity (eq/kg) = 3.245e-03
Total CO2 (mol/kg) = 3.622e-03 Total CO2 (mol/kg) = 3.576e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09 Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17 Iterations = 17
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.551511e+01 Total O = 5.551499e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07 OH- 2.154e-07 1.998e-07 -6.667 -6.699 -0.033 -4.07
H+ 5.402e-08 5.048e-08 -7.267 -7.297 -0.029 0.00 H+ 5.421e-08 5.066e-08 -7.266 -7.295 -0.029 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.404e-25 C(-4) 1.394e-25
CH4 1.404e-25 1.406e-25 -24.853 -24.852 0.000 35.46 CH4 1.394e-25 1.396e-25 -24.856 -24.855 0.000 35.46
C(4) 3.622e-03 C(4) 3.576e-03
HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.60 HCO3- 3.212e-03 2.987e-03 -2.493 -2.525 -0.032 24.62
CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43 CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43
CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70 CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 122.67
CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.723e-06 2.785e-06 -5.429 -5.555 -0.126 -3.91 CO3-2 3.697e-06 2.765e-06 -5.432 -5.558 -0.126 -3.79
(CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87 (CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87
Ca 1.645e-03 Ca 1.623e-03
Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02 Ca+2 1.602e-03 1.198e-03 -2.795 -2.922 -0.126 -18.02
CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70 CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 122.67
CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.212e-09 3.909e-09 -8.376 -8.408 -0.032 (0) CaOH+ 4.227e-09 3.923e-09 -8.374 -8.406 -0.032 (0)
H(0) 5.093e-15 H(0) 5.084e-15
H2 2.547e-15 2.549e-15 -14.594 -14.594 0.000 28.61 H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.193 -63.193 0.000 30.40 O2 0.000e+00 0.000e+00 -63.192 -63.191 0.000 30.40
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -166,7 +167,7 @@ O(0) 0.000e+00
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -22.05 -24.85 -2.80 CH4 CH4(g) -22.05 -24.86 -2.80 CH4
CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -11.49 -14.59 -3.10 H2 H2(g) -11.49 -14.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
@ -228,15 +229,15 @@ Initial solution 2. Seawater
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52731 Specific Conductance (µS/cm, 25°C) = 52856
Density (g/cm³) = 1.02327 Density (g/cm³) = 1.02328
Volume (L) = 1.01279 Volume (L) = 1.01278
Viscosity (mPa s) = 0.95702 Viscosity (mPa s) = 0.96029
Activity of water = 0.981 Activity of water = 0.981
Ionic strength (mol/kgw) = 6.741e-01 Ionic strength (mol/kgw) = 6.704e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.240e-03 Total carbon (mol/kg) = 2.238e-03
Total CO2 (mol/kg) = 2.240e-03 Total CO2 (mol/kg) = 2.238e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.967e-04 Electrical balance (eq) = 7.967e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
@ -249,90 +250,92 @@ Initial solution 2. Seawater
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07
C(4) 2.240e-03 C(4) 2.238e-03
HCO3- 1.572e-03 1.062e-03 -2.803 -2.974 -0.170 26.61 HCO3- 1.541e-03 1.041e-03 -2.812 -2.982 -0.170 25.99
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00 NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96 CO3-2 3.889e-05 8.104e-06 -4.410 -5.091 -0.681 -0.52
CO3-2 3.973e-05 8.264e-06 -4.401 -5.083 -0.682 -0.40 CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60 CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43 CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43
(CO2)2 3.382e-12 3.950e-12 -11.471 -11.403 0.067 68.87 KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03
(CO2)2 3.254e-12 3.798e-12 -11.488 -11.420 0.067 68.87
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70 Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96 CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60 CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0) CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0)
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79
HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0) HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0)
H(0) 5.516e-37 H(0) 5.521e-37
H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61 H2 2.760e-37 3.221e-37 -36.559 -36.492 0.067 28.61
K 1.058e-02 K 1.058e-02
K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66 K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41 Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0) MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0)
Na 4.854e-01 Na 4.854e-01
Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50 Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00 NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0) NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0)
O(0) 6.616e-20 O(0) 6.622e-20
O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40 O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77 NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96 HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
Si 7.382e-05 Si 7.382e-05
H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08 H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.96 -5.24 -4.28 CaSO4 Anhydrite -1.09 -5.37 -4.28 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3 Aragonite 0.64 -7.69 -8.34 CaCO3
Arcanite -5.12 -7.00 -1.88 K2SO4 Arcanite -5.26 -7.14 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3 Calcite 0.79 -7.69 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2 Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4 Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.83 -1.47 CO2 CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2 Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2
Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O
Gypsum -0.67 -5.26 -4.58 CaSO4:2H2O Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O
H2(g) -33.39 -36.49 -3.10 H2 H2(g) -33.39 -36.49 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl Halite -2.49 -0.92 1.57 NaCl
Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O
Kieserite -3.33 -4.49 -1.16 MgSO4:H2O Kieserite -3.45 -4.62 -1.16 MgSO4:H2O
Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
O2(g) -16.52 -19.41 -2.89 O2 O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.09 -4.07 -3.98 SiO2 Quartz -0.09 -4.07 -3.98 SiO2
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.35 -4.07 -2.71 SiO2 SiO2(a) -1.36 -4.07 -2.71 SiO2
Sylvite -3.53 -2.63 0.90 KCl Sylvite -3.54 -2.64 0.90 KCl
Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2 Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2
Thenardite -3.25 -3.56 -0.30 Na2SO4 Thenardite -3.41 -3.71 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -374,8 +377,8 @@ Mixture 1.
Elements Molality Moles Elements Molality Moles
C 3.207e-03 3.207e-03 C 3.175e-03 3.175e-03
Ca 4.350e-03 4.350e-03 Ca 4.334e-03 4.334e-03
Cl 1.697e-01 1.697e-01 Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03 K 3.173e-03 3.173e-03
Mg 1.652e-02 1.652e-02 Mg 1.652e-02 1.652e-02
@ -385,123 +388,125 @@ Mixture 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.332 Charge balance pH = 7.327 Charge balance
pe = 10.251 Adjusted to redox equilibrium pe = 10.559 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18410 Specific Conductance (µS/cm, 25°C) = 18310
Density (g/cm³) = 1.00526 Density (g/cm³) = 1.00526
Volume (L) = 1.00580 Volume (L) = 1.00578
Viscosity (mPa s) = 0.91134 Viscosity (mPa s) = 0.91373
Activity of water = 0.994 Activity of water = 0.994
Ionic strength (mol/kgw) = 2.085e-01 Ionic strength (mol/kgw) = 2.068e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.026e-03 Total alkalinity (eq/kg) = 2.994e-03
Total CO2 (mol/kg) = 3.207e-03 Total CO2 (mol/kg) = 3.175e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 14 Iterations = 16
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554965e+01 Total O = 5.554957e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.070e-07 2.160e-07 -6.513 -6.666 -0.153 -3.48 OH- 3.031e-07 2.134e-07 -6.518 -6.671 -0.152 -3.48
H+ 5.852e-08 4.658e-08 -7.233 -7.332 -0.099 0.00 H+ 5.921e-08 4.715e-08 -7.228 -7.327 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -119.973 -119.952 0.021 35.46 CH4 0.000e+00 0.000e+00 -122.395 -122.374 0.021 35.46
C(4) 3.207e-03 C(4) 3.175e-03
HCO3- 2.657e-03 1.976e-03 -2.576 -2.704 -0.129 25.45 HCO3- 2.615e-03 1.945e-03 -2.583 -2.711 -0.128 25.15
CO2 2.017e-04 2.082e-04 -3.695 -3.682 0.014 34.43 CO2 2.010e-04 2.074e-04 -3.697 -3.683 0.014 34.43
MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72 NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73
NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00 MgHCO3+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72
CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88 CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 122.85
MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09 MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09
CO3-2 6.506e-06 1.989e-06 -5.187 -5.701 -0.515 -2.16 CO3-2 6.313e-06 1.935e-06 -5.200 -5.713 -0.514 -2.19
CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60 CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60
(CO2)2 7.580e-10 7.953e-10 -9.120 -9.099 0.021 68.87 KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 0.002 41.03
Ca 4.350e-03 (CO2)2 7.531e-10 7.898e-10 -9.123 -9.102 0.021 68.87
Ca+2 3.970e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20 Ca 4.334e-03
CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50 Ca+2 4.054e-03 1.291e-03 -2.392 -2.889 -0.497 -17.20
CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88 CaSO4 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50
CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60 CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 122.85
CaOH+ 6.000e-09 4.469e-09 -8.222 -8.350 -0.128 (0) CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60
CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0) CaOH+ 6.063e-09 4.517e-09 -8.217 -8.345 -0.128 (0)
CaHSO4+ 1.151e-10 8.576e-11 -9.939 -10.067 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47 Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46
HCl 1.582e-09 1.940e-09 -8.801 -8.712 0.089 (0) HCl 1.605e-09 1.965e-09 -8.795 -8.707 0.088 (0)
H(0) 9.199e-39 H(0) 2.284e-39
H2 4.600e-39 4.826e-39 -38.337 -38.316 0.021 28.61 H2 1.142e-39 1.198e-39 -38.942 -38.922 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35 K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35
KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03
KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 0.002 41.03
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.450e-02 4.926e-03 -1.839 -2.307 -0.469 -20.91 Mg+2 1.488e-02 5.065e-03 -1.827 -2.295 -0.468 -20.91
MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83 MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92
MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72 MgHCO3+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72
Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98 Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64
MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09 MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09
MgOH+ 5.008e-07 3.817e-07 -6.300 -6.418 -0.118 (0) MgOH+ 5.085e-07 3.878e-07 -6.294 -6.411 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 Na+ 1.427e-01 1.065e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35 NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00 NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73
NaOH 2.217e-18 2.326e-18 -17.654 -17.633 0.021 (0) NaOH 2.166e-18 2.272e-18 -17.664 -17.644 0.021 (0)
O(0) 3.372e-16 O(0) 5.475e-15
O2 1.686e-16 1.769e-16 -15.773 -15.752 0.021 30.40 O2 2.738e-15 2.871e-15 -14.563 -14.542 0.021 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.991 -117.144 -0.153 21.00 HS- 0.000e+00 0.000e+00 -119.519 -119.672 -0.152 21.00
H2S 0.000e+00 0.000e+00 -117.555 -117.534 0.021 36.27 H2S 0.000e+00 0.000e+00 -120.077 -120.056 0.021 36.27
S-2 0.000e+00 0.000e+00 -122.198 -122.730 -0.532 (0) S-2 0.000e+00 0.000e+00 -124.732 -125.263 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -236.368 -236.347 0.021 30.09 (H2S)2 0.000e+00 0.000e+00 -241.412 -241.391 0.021 30.09
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.416e-03 1.560e-03 -2.266 -2.807 -0.541 16.39 SO4-2 4.174e-03 1.206e-03 -2.379 -2.919 -0.539 28.42
MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83 NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35 MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92
CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50 CaSO4 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50
Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98 KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03
KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64
HSO4- 9.484e-09 7.063e-09 -8.023 -8.151 -0.128 40.66 HSO4- 7.416e-09 5.526e-09 -8.130 -8.258 -0.128 40.66
CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0) CaHSO4+ 1.151e-10 8.576e-11 -9.939 -10.067 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08 H4SiO4 2.205e-05 2.312e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.024e-07 7.322e-08 -6.990 -7.135 -0.146 28.37 H3SiO4- 1.010e-07 7.231e-08 -6.996 -7.141 -0.145 28.37
H2SiO4-2 3.497e-13 1.069e-13 -12.456 -12.971 -0.515 (0) H2SiO4-2 3.404e-13 1.043e-13 -12.468 -12.982 -0.514 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.43 -5.71 -4.28 CaSO4 Anhydrite -1.53 -5.81 -4.28 CaSO4
Aragonite -0.26 -8.60 -8.34 CaCO3 Aragonite -0.27 -8.60 -8.34 CaCO3
Arcanite -6.23 -8.11 -1.88 K2SO4 Arcanite -6.35 -8.23 -1.88 K2SO4
Calcite -0.12 -8.60 -8.48 CaCO3 Calcite -0.12 -8.60 -8.48 CaCO3
CH4(g) -117.15 -119.95 -2.80 CH4 CH4(g) -119.57 -122.37 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.41 27.79 32.20 Mg3Si2O5(OH)4 Chrysotile -4.40 27.80 32.20 Mg3Si2O5(OH)4
CO2(g) -2.21 -3.68 -1.47 CO2 CO2(g) -2.21 -3.68 -1.47 CO2
Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2 Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2
Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O
H2(g) -35.22 -38.32 -3.10 H2 H2(g) -35.82 -38.92 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -116.54 -124.48 -7.94 H2S H2S(g) -119.06 -127.00 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O
Kieserite -3.96 -5.12 -1.16 MgSO4:H2O Kieserite -4.06 -5.22 -1.16 MgSO4:H2O
Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O
O2(g) -12.86 -15.75 -2.89 O2 O2(g) -11.65 -14.54 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -87.25 -82.37 4.88 S Sulfur -89.17 -84.28 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2 Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2
Thenardite -4.44 -4.74 -0.30 Na2SO4 Thenardite -4.56 -4.86 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -540,141 +545,143 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.538e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.541e-02
Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.764e-03 Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.786e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.056e-03 3.056e-03 C 3.016e-03 3.016e-03
Ca 1.196e-02 1.196e-02 Ca 1.196e-02 1.196e-02
Cl 1.697e-01 1.697e-01 Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03 K 3.173e-03 3.173e-03
Mg 8.756e-03 8.756e-03 Mg 8.734e-03 8.734e-03
Na 1.456e-01 1.456e-01 Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03 S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05 Si 2.215e-05 2.215e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.057 Charge balance pH = 7.047 Charge balance
pe = 10.649 Adjusted to redox equilibrium pe = 10.927 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18495 Specific Conductance (µS/cm, 25°C) = 18479
Density (g/cm³) = 1.00533 Density (g/cm³) = 1.00533
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.91039 Viscosity (mPa s) = 0.91249
Activity of water = 0.994 Activity of water = 0.994
Ionic strength (mol/kgw) = 2.089e-01 Ionic strength (mol/kgw) = 2.071e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.723e-03 Total alkalinity (eq/kg) = 2.677e-03
Total CO2 (mol/kg) = 3.056e-03 Total CO2 (mol/kg) = 3.016e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 5 Iterations = 5
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554920e+01 Total O = 5.554910e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.631e-07 1.147e-07 -6.788 -6.940 -0.153 -3.48 OH- 1.593e-07 1.121e-07 -6.798 -6.950 -0.152 -3.48
H+ 1.102e-07 8.770e-08 -6.958 -7.057 -0.099 0.00 H+ 1.127e-07 8.972e-08 -6.948 -7.047 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.722 -120.701 0.021 35.46 CH4 0.000e+00 0.000e+00 -122.863 -122.842 0.021 35.46
C(4) 3.056e-03 C(4) 3.016e-03
HCO3- 2.405e-03 1.788e-03 -2.619 -2.748 -0.129 25.45 HCO3- 2.394e-03 1.781e-03 -2.621 -2.749 -0.128 25.15
CO2 3.436e-04 3.547e-04 -3.464 -3.450 0.014 34.43 CO2 3.502e-04 3.614e-04 -3.456 -3.442 0.014 34.43
NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00 NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73
CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88 MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72
MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72 CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 122.85
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CO3-2 3.130e-06 9.562e-07 -5.505 -6.019 -0.515 -2.15 CO3-2 3.038e-06 9.308e-07 -5.517 -6.031 -0.514 -2.19
MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
(CO2)2 2.201e-09 2.309e-09 -8.657 -8.637 0.021 68.87 KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03
(CO2)2 2.285e-09 2.397e-09 -8.641 -8.620 0.021 68.87
Ca 1.196e-02 Ca 1.196e-02
Ca+2 1.090e-02 3.463e-03 -1.962 -2.461 -0.498 -17.20 Ca+2 1.118e-02 3.558e-03 -1.952 -2.449 -0.497 -17.20
CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50 CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50
CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88 CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 122.85
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 8.748e-09 6.515e-09 -8.058 -8.186 -0.128 (0) CaOH+ 8.781e-09 6.542e-09 -8.056 -8.184 -0.128 (0)
CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0) CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 2.976e-09 3.652e-09 -8.526 -8.437 0.089 (0) HCl 3.053e-09 3.740e-09 -8.515 -8.427 0.088 (0)
H(0) 5.232e-39 H(0) 1.519e-39
H2 2.616e-39 2.745e-39 -38.582 -38.561 0.021 28.61 H2 7.594e-40 7.965e-40 -39.120 -39.099 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.151e-03 2.232e-03 -2.502 -2.651 -0.150 9.35 K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35
KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30 KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03
Mg 8.756e-03 KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03
Mg+2 7.661e-03 2.602e-03 -2.116 -2.585 -0.469 -20.91 Mg 8.734e-03
MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83 Mg+2 7.855e-03 2.674e-03 -2.105 -2.573 -0.468 -20.91
MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72 MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92
Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98 MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72
MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65
MgOH+ 1.405e-07 1.071e-07 -6.852 -6.970 -0.118 (0) MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgOH+ 1.410e-07 1.076e-07 -6.851 -6.968 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92 Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35 NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71
NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00 NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73
NaOH 1.177e-18 1.235e-18 -17.929 -17.908 0.021 (0) NaOH 1.138e-18 1.193e-18 -17.944 -17.923 0.021 (0)
O(0) 1.042e-15 O(0) 1.238e-14
O2 5.211e-16 5.468e-16 -15.283 -15.262 0.021 30.40 O2 6.191e-15 6.493e-15 -14.208 -14.188 0.021 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.682 -117.834 -0.153 21.00 HS- 0.000e+00 0.000e+00 -119.936 -120.089 -0.152 21.00
H2S 0.000e+00 0.000e+00 -117.971 -117.950 0.021 36.27 H2S 0.000e+00 0.000e+00 -120.215 -120.194 0.021 36.27
S-2 0.000e+00 0.000e+00 -123.163 -123.695 -0.533 (0) S-2 0.000e+00 0.000e+00 -125.428 -125.960 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -237.199 -237.178 0.021 30.09 (H2S)2 0.000e+00 0.000e+00 -241.688 -241.667 0.021 30.09
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.613e-03 1.615e-03 -2.251 -2.792 -0.541 16.39 SO4-2 4.293e-03 1.239e-03 -2.367 -2.907 -0.540 28.43
NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35 NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71
MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83 MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92
CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50 CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50
KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30 KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03
Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98 Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65
HSO4- 1.849e-08 1.377e-08 -7.733 -7.861 -0.128 40.66 HSO4- 1.451e-08 1.081e-08 -7.838 -7.966 -0.128 40.66
CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0) CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08 H4SiO4 2.209e-05 2.317e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.450e-08 3.897e-08 -7.264 -7.409 -0.146 28.38 H3SiO4- 5.321e-08 3.808e-08 -7.274 -7.419 -0.145 28.37
H2SiO4-2 9.894e-14 3.023e-14 -13.005 -13.520 -0.515 (0) H2SiO4-2 9.424e-14 2.887e-14 -13.026 -13.540 -0.514 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.97 -5.25 -4.28 CaSO4 Anhydrite -1.08 -5.36 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.21 -8.09 -1.88 K2SO4 Arcanite -6.34 -8.22 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -117.90 -120.70 -2.80 CH4 CH4(g) -120.04 -122.84 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.89 25.32 32.20 Mg3Si2O5(OH)4 Chrysotile -6.91 25.29 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.47 CO2 CO2(g) -1.97 -3.44 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -3.66 -5.39 -1.74 MgSO4:7H2O Epsomite -3.76 -5.50 -1.74 MgSO4:7H2O
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O Gypsum -0.78 -5.36 -4.58 CaSO4:2H2O
H2(g) -35.46 -38.56 -3.10 H2 H2(g) -36.00 -39.10 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -116.96 -124.89 -7.94 H2S H2S(g) -119.20 -127.14 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.83 -5.39 -1.57 MgSO4:6H2O Hexahydrite -3.93 -5.50 -1.57 MgSO4:6H2O
Kieserite -4.22 -5.38 -1.16 MgSO4:H2O Kieserite -4.32 -5.48 -1.16 MgSO4:H2O
Mirabilite -3.51 -4.75 -1.24 Na2SO4:10H2O Mirabilite -3.64 -4.88 -1.24 Na2SO4:10H2O
O2(g) -12.37 -15.26 -2.89 O2 O2(g) -11.30 -14.19 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.60 9.16 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.50 9.16 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -87.42 -82.54 4.88 S Sulfur -89.13 -84.25 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -5.34 16.06 21.40 Mg3Si4O10(OH)2 Talc -5.36 16.03 21.40 Mg3Si4O10(OH)2
Thenardite -4.43 -4.73 -0.30 Na2SO4 Thenardite -4.55 -4.85 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -712,14 +719,14 @@ Using pure phase assemblage 2.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05 Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 3.252e-03 3.252e-03 C 3.221e-03 3.220e-03
Ca 4.396e-03 4.395e-03 Ca 4.380e-03 4.380e-03
Cl 1.697e-01 1.697e-01 Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03 K 3.173e-03 3.173e-03
Mg 1.652e-02 1.652e-02 Mg 1.652e-02 1.652e-02
@ -729,123 +736,125 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.542e-05
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.437 Charge balance pH = 7.433 Charge balance
pe = 10.272 Adjusted to redox equilibrium pe = 10.542 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18414 Specific Conductance (µS/cm, 25°C) = 18315
Density (g/cm³) = 1.00526 Density (g/cm³) = 1.00527
Volume (L) = 1.00579 Volume (L) = 1.00578
Viscosity (mPa s) = 0.91136 Viscosity (mPa s) = 0.91380
Activity of water = 0.994 Activity of water = 0.994
Ionic strength (mol/kgw) = 2.086e-01 Ionic strength (mol/kgw) = 2.069e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.116e-03 Total alkalinity (eq/kg) = 3.085e-03
Total CO2 (mol/kg) = 3.252e-03 Total CO2 (mol/kg) = 3.221e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04 Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 3 Iterations = 3
Total H = 1.110131e+02 Total H = 1.110131e+02
Total O = 5.554979e+01 Total O = 5.554971e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.910e-07 2.751e-07 -6.408 -6.561 -0.153 -3.48 OH- 3.874e-07 2.728e-07 -6.412 -6.564 -0.152 -3.48
H+ 4.596e-08 3.658e-08 -7.338 -7.437 -0.099 0.00 H+ 4.632e-08 3.688e-08 -7.334 -7.433 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.070 -121.050 0.021 35.46 CH4 0.000e+00 0.000e+00 -123.201 -123.180 0.021 35.46
C(4) 3.252e-03 C(4) 3.221e-03
HCO3- 2.727e-03 2.027e-03 -2.564 -2.693 -0.129 25.45 HCO3- 2.685e-03 1.998e-03 -2.571 -2.699 -0.128 25.15
MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72 NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73
CO2 1.625e-04 1.677e-04 -3.789 -3.775 0.014 34.43 MgHCO3+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72
NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00 CO2 1.615e-04 1.666e-04 -3.792 -3.778 0.014 34.43
CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 122.85
MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09 MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09
CO3-2 8.503e-06 2.599e-06 -5.070 -5.585 -0.515 -2.16 CO3-2 8.287e-06 2.540e-06 -5.082 -5.595 -0.514 -2.19
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
(CO2)2 4.923e-10 5.165e-10 -9.308 -9.287 0.021 68.87 KHCO3 1.967e-06 1.975e-06 -5.706 -5.704 0.002 41.03
Ca 4.396e-03 (CO2)2 4.860e-10 5.097e-10 -9.313 -9.293 0.021 68.87
Ca+2 4.010e-03 1.274e-03 -2.397 -2.895 -0.498 -17.20 Ca 4.380e-03
CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50 Ca+2 4.095e-03 1.304e-03 -2.388 -2.885 -0.497 -17.20
CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88 CaSO4 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 122.85
CaOH+ 7.715e-09 5.746e-09 -8.113 -8.241 -0.128 (0) CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0) CaOH+ 7.828e-09 5.832e-09 -8.106 -8.234 -0.128 (0)
CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0)
Cl 1.697e-01 Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 1.242e-09 1.524e-09 -8.906 -8.817 0.089 (0) HCl 1.255e-09 1.538e-09 -8.901 -8.813 0.088 (0)
H(0) 5.161e-39 H(0) 1.517e-39
H2 2.581e-39 2.708e-39 -38.588 -38.567 0.021 28.61 H2 7.584e-40 7.954e-40 -39.120 -39.099 0.021 28.61
K 3.173e-03 K 3.173e-03
K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35 K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35
KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03
KHCO3 1.967e-06 1.975e-06 -5.706 -5.704 0.002 41.03
Mg 1.652e-02 Mg 1.652e-02
Mg+2 1.449e-02 4.924e-03 -1.839 -2.308 -0.469 -20.91 Mg+2 1.487e-02 5.063e-03 -1.828 -2.296 -0.468 -20.91
MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83 MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92
MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72 MgHCO3+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72
Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98 Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64
MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09 MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09
MgOH+ 6.374e-07 4.858e-07 -6.196 -6.314 -0.118 (0) MgOH+ 6.496e-07 4.954e-07 -6.187 -6.305 -0.118 (0)
Na 1.456e-01 Na 1.456e-01
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92 Na+ 1.427e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35 NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72
NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00 NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73
NaOH 2.823e-18 2.962e-18 -17.549 -17.528 0.021 (0) NaOH 2.769e-18 2.904e-18 -17.558 -17.537 0.021 (0)
O(0) 1.071e-15 O(0) 1.242e-14
O2 5.356e-16 5.619e-16 -15.271 -15.250 0.021 30.40 O2 6.209e-15 6.512e-15 -14.207 -14.186 0.021 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.101 -118.253 -0.153 21.00 HS- 0.000e+00 0.000e+00 -120.337 -120.489 -0.152 21.00
H2S 0.000e+00 0.000e+00 -118.769 -118.748 0.021 36.27 H2S 0.000e+00 0.000e+00 -121.002 -120.981 0.021 36.27
S-2 0.000e+00 0.000e+00 -123.202 -123.734 -0.532 (0) S-2 0.000e+00 0.000e+00 -125.443 -125.974 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -238.796 -238.775 0.021 30.09 (H2S)2 0.000e+00 0.000e+00 -243.261 -243.240 0.021 30.09
S(6) 8.777e-03 S(6) 8.777e-03
SO4-2 5.415e-03 1.559e-03 -2.266 -2.807 -0.541 16.39 SO4-2 4.174e-03 1.205e-03 -2.379 -2.919 -0.539 28.43
MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83 NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72
NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35 MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92
CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50 CaSO4 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50
Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98 KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03
KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29 Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64
HSO4- 7.445e-09 5.545e-09 -8.128 -8.256 -0.128 40.66 HSO4- 5.801e-09 4.322e-09 -8.237 -8.364 -0.128 40.66
CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0) CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0)
Si 2.215e-05 Si 2.215e-05
H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08 H4SiO4 2.202e-05 2.309e-05 -4.657 -4.637 0.021 52.08
H3SiO4- 1.302e-07 9.311e-08 -6.885 -7.031 -0.146 28.37 H3SiO4- 1.290e-07 9.232e-08 -6.890 -7.035 -0.145 28.37
H2SiO4-2 5.664e-13 1.732e-13 -12.247 -12.762 -0.515 (0) H2SiO4-2 5.555e-13 1.703e-13 -12.255 -12.769 -0.514 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.42 -5.70 -4.28 CaSO4 Anhydrite -1.53 -5.80 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.23 -8.11 -1.88 K2SO4 Arcanite -6.35 -8.23 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -118.25 -121.05 -2.80 CH4 CH4(g) -120.38 -123.18 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2 Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.78 28.42 32.20 Mg3Si2O5(OH)4 Chrysotile -3.76 28.44 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2 CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2 Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2
Epsomite -3.39 -5.13 -1.74 MgSO4:7H2O Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O
Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O
H2(g) -35.47 -38.57 -3.10 H2 H2(g) -36.00 -39.10 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -117.75 -125.69 -7.94 H2S H2S(g) -119.99 -127.92 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O
Kieserite -3.96 -5.12 -1.16 MgSO4:H2O Kieserite -4.06 -5.22 -1.16 MgSO4:H2O
Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O
O2(g) -12.36 -15.25 -2.89 O2 O2(g) -11.29 -14.19 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2 Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.54 11.22 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -4.53 11.23 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.44 11.22 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.43 11.23 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2 SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.21 -83.33 4.88 S Sulfur -89.91 -85.03 4.88 S
Sylvite -4.47 -3.57 0.90 KCl Sylvite -4.47 -3.57 0.90 KCl
Talc -2.24 19.16 21.40 Mg3Si4O10(OH)2 Talc -2.22 19.18 21.40 Mg3Si4O10(OH)2
Thenardite -4.44 -4.74 -0.30 Na2SO4 Thenardite -4.56 -4.86 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

193
phreeqc3-examples/ex4.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -68,7 +69,7 @@ Initial solution 1. Precipitation from Central Oklahoma
pH = 4.500 pH = 4.500
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 17 Specific Conductance (µS/cm, 25°C) = 15
Density (g/cm³) = 0.99705 Density (g/cm³) = 0.99705
Volume (L) = 1.00297 Volume (L) = 1.00297
Viscosity (mPa s) = 0.89009 Viscosity (mPa s) = 0.89009
@ -100,18 +101,19 @@ Initial solution 1. Precipitation from Central Oklahoma
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(4) 1.091e-05 C(4) 1.091e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.52 HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.56
CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 122.62
MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46
(CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87
NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00 NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73
CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.16 CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.02
KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03
CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60
MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09
Ca 9.581e-06 Ca 9.581e-06
Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 122.62
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0) CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0)
CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60
@ -121,38 +123,39 @@ Cl 6.657e-06
H(0) 1.416e-20 H(0) 1.416e-20
H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61 H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61
K 9.207e-07 K 9.207e-07
K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99 K+ 9.205e-07 9.105e-07 -6.036 -6.041 -0.005 8.99
KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81 KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12
KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03
Mg 1.769e-06 Mg 1.769e-06
Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90 Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90
MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83 MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92
MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46
Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70 Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61
MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0) MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0)
MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09
N(-3) 1.485e-05 N(-3) 1.485e-05
NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94 NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.87
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17 NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83
NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42
N(5) 1.692e-05 N(5) 1.692e-05
NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47
Na 6.133e-06 Na 6.133e-06
Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51 Na+ 6.132e-06 6.065e-06 -5.212 -5.217 -0.005 -1.51
NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46 NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48
NaHCO3 6.138e-13 6.138e-13 -12.212 -12.212 0.000 28.00 NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73
NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0) NaOH 1.941e-25 1.941e-25 -24.712 -24.712 0.000 (0)
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40
S(6) 1.353e-05 S(6) 1.353e-05
SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.70 SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.77
HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005 40.26
CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50
MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -0.83 MgSO4 5.697e-09 5.697e-09 -8.244 -8.244 0.000 -7.92
NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 38.17 NH4SO4- 2.442e-09 2.416e-09 -8.612 -8.617 -0.005 -13.83
NaSO4- 3.089e-10 3.055e-10 -9.510 -9.515 -0.005 14.46 NaSO4- 1.287e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48
KSO4- 4.362e-11 4.314e-11 -10.360 -10.365 -0.005 15.81 KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12
CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0)
Mg(SO4)2-2 2.526e-13 2.419e-13 -12.598 -12.616 -0.019 31.70 Mg(SO4)2-2 2.525e-13 2.419e-13 -12.598 -12.616 -0.019 -15.61
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -220,18 +223,18 @@ Reaction 1.
pH = 3.148 Charge balance pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 345 Specific Conductance (µS/cm, 25°C) = 292
Density (g/cm³) = 0.99709 Density (g/cm³) = 0.99709
Volume (L) = 0.05017 Volume (L) = 0.05017
Viscosity (mPa s) = 0.89045 Viscosity (mPa s) = 0.89045
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.530e-03 Ionic strength (mol/kgw) = 1.529e-03
Mass of water (kg) = 5.002e-02 Mass of water (kg) = 5.002e-02
Total alkalinity (eq/kg) = -7.555e-04 Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.182e-04 Total CO2 (mol/kg) = 2.182e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.581e-05 Electrical balance (eq) = 2.581e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29
Iterations = 32 Iterations = 32
Total H = 5.552525e+00 Total H = 5.552525e+00
Total O = 2.776344e+00 Total O = 2.776344e+00
@ -248,19 +251,20 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46
C(4) 2.182e-04 C(4) 2.182e-04
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56 HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59
(CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04 KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50
CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
Cl 1.331e-04 Cl 1.331e-04
@ -269,18 +273,19 @@ Cl 1.331e-04
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
K 1.841e-05 K 1.841e-05
K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02 K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02
KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80 Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92
Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0)
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04 N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
@ -289,27 +294,27 @@ N(3) 2.623e-15
N(5) 1.601e-04 N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47
NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0)
O(0) 8.552e-08 O(0) 8.552e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27 H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09 (H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82 SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86
HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28
CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50
MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92
NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
@ -389,18 +394,18 @@ Mixture 1.
pH = 3.148 Charge balance pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 345 Specific Conductance (µS/cm, 25°C) = 292
Density (g/cm³) = 0.99709 Density (g/cm³) = 0.99709
Volume (L) = 1.00332 Volume (L) = 1.00332
Viscosity (mPa s) = 0.89045 Viscosity (mPa s) = 0.89045
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.530e-03 Ionic strength (mol/kgw) = 1.529e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -7.555e-04 Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.182e-04 Total CO2 (mol/kg) = 2.182e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.162e-04 Electrical balance (eq) = 5.162e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29
Iterations = 0 Iterations = 0
Total H = 1.110505e+02 Total H = 1.110505e+02
Total O = 5.552687e+01 Total O = 5.552687e+01
@ -417,19 +422,20 @@ C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46
C(4) 2.182e-04 C(4) 2.182e-04
CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43
HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.56 HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59
(CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -4.04 KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12
CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50
CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64
CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0)
CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60
Cl 1.331e-04 Cl 1.331e-04
@ -438,18 +444,19 @@ Cl 1.331e-04
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61
K 1.841e-05 K 1.841e-05
K+ 1.839e-05 1.760e-05 -4.735 -4.754 -0.019 9.02 K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02
KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03
Mg 3.536e-05 Mg 3.536e-05
Mg+2 3.380e-05 2.849e-05 -4.471 -4.545 -0.074 -21.80 Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80
MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92
Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48
MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0)
MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42
N(0) 4.751e-04 N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29
@ -458,27 +465,27 @@ N(3) 2.623e-15
N(5) 1.601e-04 N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50
Na 1.226e-04 Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47
NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
NaHCO3 1.070e-11 1.071e-11 -10.971 -10.970 0.000 28.00 NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73
NaOH 1.670e-25 1.671e-25 -24.777 -24.777 0.000 (0) NaOH 1.666e-25 1.667e-25 -24.778 -24.778 0.000 (0)
O(0) 8.552e-08 O(0) 8.552e-08
O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 36.27 H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27
HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61
S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0)
(H2S)2 0.000e+00 0.000e+00 -254.894 -254.894 0.000 30.09 (H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09
S(6) 2.706e-04 S(6) 2.706e-04
SO4-2 2.480e-04 2.086e-04 -3.606 -3.681 -0.075 14.82 SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86
HSO4- 1.506e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28
CaSO4 5.800e-06 5.802e-06 -5.237 -5.236 0.000 7.50 CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50
MgSO4 1.556e-06 1.557e-06 -5.808 -5.808 0.000 -0.83 MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92
NaSO4- 1.001e-07 9.563e-08 -6.999 -7.019 -0.020 14.56 NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09
CaHSO4+ 2.831e-08 2.710e-08 -7.548 -7.567 -0.019 (0) KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15
KSO4- 1.413e-08 1.350e-08 -7.850 -7.870 -0.020 18.61 CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0)
Mg(SO4)2-2 1.266e-09 1.070e-09 -8.898 -8.971 -0.073 35.55 Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63
NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 38.20 NH4SO4- 0.000e+00 0.000e+00 -51.013 -51.032 -0.019 -9.55
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------

1087
phreeqc3-examples/ex5.out
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12
phreeqc3-examples/ex5.sel
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@ -1,8 +1,8 @@
sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum
1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990
1 react 1 -99 0 1 8.27917 -4.94281 0.0000e+00 1.0000e+01 -3.1435e-08 1.0000e+01 1.0959e-08 9.9995e+00 -4.9333e-04 9.9995e+00 -4.8687e-04 0.0000e+00 0.0000e+00 -6.1255 1 react 1 -99 0 1 8.27866 -4.94223 0.0000e+00 1.0000e+01 -3.1401e-08 1.0000e+01 1.0888e-08 9.9995e+00 -4.9102e-04 9.9995e+00 -4.8459e-04 0.0000e+00 0.0000e+00 -6.1251
1 react 1 -99 0 2 8.17027 -4.28555 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2684e-04 1.0000e+01 1.4257e-04 0.0000e+00 0.0000e+00 -2.0130 1 react 1 -99 0 2 8.16976 -4.28517 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2415e-04 1.0000e+01 1.4524e-04 0.0000e+00 0.0000e+00 -2.0139
1 react 1 -99 0 3 7.97956 -3.96634 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9359e-03 1.0002e+01 2.3964e-03 0.0000e+00 0.0000e+00 -1.0495 1 react 1 -99 0 3 7.97867 -3.96612 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9318e-03 1.0002e+01 2.4006e-03 0.0000e+00 0.0000e+00 -1.0546
1 react 1 -99 0 4 7.88084 -3.81205 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5578e-03 1.0005e+01 5.1067e-03 0.0000e+00 0.0000e+00 -0.6331 1 react 1 -99 0 4 7.8793 -3.81158 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5524e-03 1.0005e+01 5.1122e-03 0.0000e+00 0.0000e+00 -0.6412
1 react 1 -99 0 5 7.72534 -3.57335 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6174e-02 1.0016e+01 1.5823e-02 0.0000e+00 0.0000e+00 -0.0108 1 react 1 -99 0 5 7.72165 -3.57159 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6165e-02 1.0016e+01 1.5831e-02 0.0000e+00 0.0000e+00 -0.0253
1 react 1 -99 0 6 7.72035 -3.56679 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6842e-02 1.0026e+01 2.6488e-02 9.6305e-03 9.6305e-03 0.0000 1 react 1 -99 0 6 7.70941 -3.55585 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6831e-02 1.0026e+01 2.6499e-02 8.9755e-03 8.9755e-03 0.0000

209
phreeqc3-examples/ex6.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -267,10 +268,10 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06 Gibbsite 0.00 8.05 8.05 0.000e+00 1.785e-06 1.785e-06
K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00 K-feldspar -5.86 -4.99 0.88 0.000e+00 0 0.000e+00
K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00 K-mica -1.86 11.11 12.97 0.000e+00 0 0.000e+00
Kaolinite -0.00 5.71 5.71 Kaolinite 0.00 5.71 5.71
KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.178e-06 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.178e-06
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -294,7 +295,7 @@ Kaolinite -0.00 5.71 5.71
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.359e-06 Total alkalinity (eq/kg) = 3.359e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -3.403e-17 Electrical balance (eq) = -3.402e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13 Iterations = 13
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -331,12 +332,12 @@ Si 6.535e-06
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -1.64 -5.20 -3.55 SiO2 Chalcedony -1.64 -5.20 -3.55 SiO2
Gibbsite -0.00 8.05 8.05 Al(OH)3 Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -34.79 -37.89 -3.10 H2 H2(g) -34.79 -37.89 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -5.86 -4.99 0.88 KAlSi3O8 K-feldspar -5.86 -4.99 0.88 KAlSi3O8
K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -13.70 -16.59 -2.89 O2 O2(g) -13.70 -16.59 -2.89 O2
Quartz -1.21 -5.20 -3.98 SiO2 Quartz -1.21 -5.20 -3.98 SiO2
SiO2(a) -2.48 -5.20 -2.71 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2
@ -386,7 +387,7 @@ Gibbsite -0.73 7.32 8.05 0.000e+00 0 0.000e+00
K-feldspar -2.54 -1.67 0.88 0.000e+00 0 0.000e+00 K-feldspar -2.54 -1.67 0.88 0.000e+00 0 0.000e+00
K-mica 0.00 12.97 12.97 K-mica 0.00 12.97 12.97
KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.010e-05 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.010e-05
Kaolinite -0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 Kaolinite 0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -409,7 +410,7 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.184e-05 Total alkalinity (eq/kg) = 2.184e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -3.047e-17 Electrical balance (eq) = -2.771e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15 Iterations = 15
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -429,12 +430,12 @@ Al 5.799e-07
Al(OH)2+ 1.275e-12 1.268e-12 -11.895 -11.897 -0.002 (0) Al(OH)2+ 1.275e-12 1.268e-12 -11.895 -11.897 -0.002 (0)
AlOH+2 1.291e-16 1.265e-16 -15.889 -15.898 -0.009 -27.86 AlOH+2 1.291e-16 1.265e-16 -15.889 -15.898 -0.009 -27.86
Al+3 1.043e-20 9.949e-21 -19.982 -20.002 -0.020 -42.50 Al+3 1.043e-20 9.949e-21 -19.982 -20.002 -0.020 -42.50
H(0) 2.557e-38 H(0) 2.558e-38
H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61
K 2.010e-05 K 2.010e-05
K+ 2.010e-05 2.000e-05 -4.697 -4.699 -0.002 8.98 K+ 2.010e-05 2.000e-05 -4.697 -4.699 -0.002 8.98
O(0) 5.099e-17 O(0) 5.097e-17
O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40
Si 4.078e-05 Si 4.078e-05
H4SiO4 3.428e-05 3.428e-05 -4.465 -4.465 0.000 52.08 H4SiO4 3.428e-05 3.428e-05 -4.465 -4.465 0.000 52.08
H3SiO4- 6.501e-06 6.468e-06 -5.187 -5.189 -0.002 27.95 H3SiO4- 6.501e-06 6.468e-06 -5.187 -5.189 -0.002 27.95
@ -451,7 +452,7 @@ Si 4.078e-05
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -2.54 -1.67 0.88 KAlSi3O8 K-feldspar -2.54 -1.67 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -13.70 -16.59 -2.89 O2 O2(g) -13.70 -16.59 -2.89 O2
Quartz -0.48 -4.46 -3.98 SiO2 Quartz -0.48 -4.46 -3.98 SiO2
SiO2(a) -1.75 -4.46 -2.71 SiO2 SiO2(a) -1.75 -4.46 -2.71 SiO2
@ -498,9 +499,9 @@ Using pure phase assemblage 1.
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00
K-feldspar 0.00 0.88 0.88 K-feldspar -0.00 0.87 0.88
KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04
K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05
Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -514,7 +515,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 9.388 Charge balance pH = 9.388 Charge balance
pe = 7.983 Adjusted to redox equilibrium pe = 7.984 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 14 Specific Conductance (µS/cm, 25°C) = 14
Density (g/cm³) = 0.99707 Density (g/cm³) = 0.99707
Volume (L) = 1.00297 Volume (L) = 1.00297
@ -524,9 +525,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.275e-04 Total alkalinity (eq/kg) = 1.275e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -3.135e-17 Electrical balance (eq) = -3.034e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17 Iterations = 15
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.550698e+01 Total O = 5.550698e+01
@ -544,12 +545,12 @@ Al 5.973e-08
Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0)
AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83
Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44
H(0) 2.558e-38 H(0) 2.557e-38
H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 H2 1.278e-38 1.278e-38 -37.893 -37.893 0.000 28.61
K 1.273e-04 K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99
O(0) 5.095e-17 O(0) 5.102e-17
O2 2.547e-17 2.548e-17 -16.594 -16.594 0.000 30.40 O2 2.551e-17 2.551e-17 -16.593 -16.593 0.000 30.40
Si 3.819e-04 Si 3.819e-04
H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08
H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95
@ -564,8 +565,8 @@ Si 3.819e-04
Gibbsite -2.00 6.05 8.05 Al(OH)3 Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -34.79 -37.89 -3.10 H2 H2(g) -34.79 -37.89 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8 K-feldspar -0.00 0.87 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
O2(g) -13.70 -16.59 -2.89 O2 O2(g) -13.70 -16.59 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2 Quartz 0.43 -3.55 -3.98 SiO2
@ -659,8 +660,8 @@ H(0) 2.557e-38
H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61
K 3.025e-06 K 3.025e-06
K+ 3.025e-06 3.018e-06 -5.519 -5.520 -0.001 8.98 K+ 3.025e-06 3.018e-06 -5.519 -5.520 -0.001 8.98
O(0) 5.100e-17 O(0) 5.099e-17
O2 2.550e-17 2.550e-17 -16.593 -16.593 0.000 30.40 O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40
Si 6.594e-06 Si 6.594e-06
H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08
H3SiO4- 2.114e-07 2.110e-07 -6.675 -6.676 -0.001 27.95 H3SiO4- 2.114e-07 2.110e-07 -6.675 -6.676 -0.001 27.95
@ -1062,7 +1063,7 @@ Reaction 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite 0.00 8.05 8.05 0.000e+00 1.163e-07 1.163e-07 Gibbsite -0.00 8.05 8.05 0.000e+00 1.163e-07 1.163e-07
K-feldspar -11.34 -10.47 0.88 0.000e+00 0 0.000e+00 K-feldspar -11.34 -10.47 0.88 0.000e+00 0 0.000e+00
K-mica -7.34 5.63 12.97 0.000e+00 0 0.000e+00 K-mica -7.34 5.63 12.97 0.000e+00 0 0.000e+00
Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00 Kaolinite -2.25 3.46 5.71 0.000e+00 0 0.000e+00
@ -1125,7 +1126,7 @@ Si 4.800e-07
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.77 -6.32 -3.55 SiO2 Chalcedony -2.77 -6.32 -3.55 SiO2
Gibbsite 0.00 8.05 8.05 Al(OH)3 Gibbsite -0.00 8.05 8.05 Al(OH)3
H2(g) -12.06 -15.16 -3.10 H2 H2(g) -12.06 -15.16 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -11.34 -10.47 0.88 KAlSi3O8 K-feldspar -11.34 -10.47 0.88 KAlSi3O8
@ -1268,7 +1269,7 @@ Reaction 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07 Gibbsite 0.00 8.05 8.05 0.000e+00 5.140e-07 5.140e-07
K-feldspar -8.47 -7.59 0.88 0.000e+00 0 0.000e+00 K-feldspar -8.47 -7.59 0.88 0.000e+00 0 0.000e+00
K-mica -4.47 8.50 12.97 0.000e+00 0 0.000e+00 K-mica -4.47 8.50 12.97 0.000e+00 0 0.000e+00
Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00 Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00
@ -1294,7 +1295,7 @@ Kaolinite -1.05 4.66 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.018e-06 Total alkalinity (eq/kg) = 1.018e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -3.816e-15 Electrical balance (eq) = -3.477e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 10 Iterations = 10
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1331,7 +1332,7 @@ Si 1.920e-06
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.17 -5.72 -3.55 SiO2 Chalcedony -2.17 -5.72 -3.55 SiO2
Gibbsite -0.00 8.05 8.05 Al(OH)3 Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -11.47 -14.57 -3.10 H2 H2(g) -11.47 -14.57 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -8.47 -7.59 0.88 KAlSi3O8 K-feldspar -8.47 -7.59 0.88 KAlSi3O8
@ -1397,7 +1398,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.571e-06 Total alkalinity (eq/kg) = 1.571e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -3.305e-17 Electrical balance (eq) = -3.344e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11 Iterations = 11
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1603,8 +1604,8 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 1.714e-06 1.714e-06
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.714e-06 Total alkalinity (eq/kg) = 5.714e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -6.910e-17 Electrical balance (eq) = 2.000e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 12 Iterations = 12
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550623e+01 Total O = 5.550623e+01
@ -1706,9 +1707,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.817e-06 Total alkalinity (eq/kg) = 9.817e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -7.217e-16 Electrical balance (eq) = -3.042e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 12 Iterations = 13
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550625e+01 Total O = 5.550625e+01
@ -1726,12 +1727,12 @@ Al 6.057e-07
Al(OH)2+ 6.137e-12 6.117e-12 -11.212 -11.213 -0.001 (0) Al(OH)2+ 6.137e-12 6.117e-12 -11.212 -11.213 -0.001 (0)
AlOH+2 1.327e-15 1.310e-15 -14.877 -14.883 -0.006 -27.86 AlOH+2 1.327e-15 1.310e-15 -14.877 -14.883 -0.006 -27.86
Al+3 2.280e-19 2.213e-19 -18.642 -18.655 -0.013 -42.51 Al+3 2.280e-19 2.213e-19 -18.642 -18.655 -0.013 -42.51
H(0) 4.275e-39 H(0) 4.273e-39
H2 2.137e-39 2.137e-39 -38.670 -38.670 0.000 28.61 H2 2.136e-39 2.136e-39 -38.670 -38.670 0.000 28.61
K 8.000e-06 K 8.000e-06
K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 8.98 K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 8.98
O(0) 1.825e-15 O(0) 1.827e-15
O2 9.126e-16 9.126e-16 -15.040 -15.040 0.000 30.40 O2 9.133e-16 9.133e-16 -15.039 -15.039 0.000 30.40
Si 1.661e-05 Si 1.661e-05
H4SiO4 1.526e-05 1.526e-05 -4.816 -4.816 0.000 52.08 H4SiO4 1.526e-05 1.526e-05 -4.816 -4.816 0.000 52.08
H3SiO4- 1.345e-06 1.341e-06 -5.871 -5.873 -0.001 27.95 H3SiO4- 1.345e-06 1.341e-06 -5.871 -5.873 -0.001 27.95
@ -1786,7 +1787,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00 Gibbsite -0.64 7.41 8.05 0.000e+00 0 0.000e+00
K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00 K-feldspar -2.89 -2.01 0.88 0.000e+00 0 0.000e+00
K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00 K-mica -0.17 12.80 12.97 0.000e+00 0 0.000e+00
Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06 Kaolinite -0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -1809,9 +1810,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.703e-06 7.703e-06
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.778e-05 Total alkalinity (eq/kg) = 1.778e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.356e-16 Electrical balance (eq) = -3.041e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13 Iterations = 14
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550628e+01 Total O = 5.550628e+01
@ -1851,7 +1852,7 @@ Si 3.259e-05
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -2.89 -2.01 0.88 KAlSi3O8 K-feldspar -2.89 -2.01 0.88 KAlSi3O8
K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -60.56 -63.45 -2.89 O2 O2(g) -60.56 -63.45 -2.89 O2
Quartz -0.57 -4.55 -3.98 SiO2 Quartz -0.57 -4.55 -3.98 SiO2
SiO2(a) -1.84 -4.55 -2.71 SiO2 SiO2(a) -1.84 -4.55 -2.71 SiO2
@ -1888,8 +1889,8 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00 Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00
K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00 K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00
K-mica -0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05 K-mica 0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05
Kaolinite -0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -1912,9 +1913,9 @@ Kaolinite -0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.287e-05 Total alkalinity (eq/kg) = 2.287e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 4.982e-14 Electrical balance (eq) = 4.087e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 14 Iterations = 13
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550635e+01 Total O = 5.550635e+01
@ -1933,10 +1934,10 @@ Al 3.338e-07
AlOH+2 9.565e-17 9.359e-17 -16.019 -16.029 -0.009 -27.86 AlOH+2 9.565e-17 9.359e-17 -16.019 -16.029 -0.009 -27.86
Al+3 8.407e-21 8.007e-21 -20.075 -20.097 -0.021 -42.50 Al+3 8.407e-21 8.007e-21 -20.075 -20.097 -0.021 -42.50
H(0) 1.177e-38 H(0) 1.177e-38
H2 5.884e-39 5.884e-39 -38.230 -38.230 0.000 28.61 H2 5.883e-39 5.884e-39 -38.230 -38.230 0.000 28.61
K 2.186e-05 K 2.186e-05
K+ 2.186e-05 2.175e-05 -4.660 -4.663 -0.002 8.98 K+ 2.186e-05 2.175e-05 -4.660 -4.663 -0.002 8.98
O(0) 2.408e-16 O(0) 2.409e-16
O2 1.204e-16 1.204e-16 -15.919 -15.919 0.000 30.40 O2 1.204e-16 1.204e-16 -15.919 -15.919 0.000 30.40
Si 6.433e-05 Si 6.433e-05
H4SiO4 5.478e-05 5.478e-05 -4.261 -4.261 0.000 52.08 H4SiO4 5.478e-05 5.478e-05 -4.261 -4.261 0.000 52.08
@ -1953,8 +1954,8 @@ Si 6.433e-05
H2(g) -35.13 -38.23 -3.10 H2 H2(g) -35.13 -38.23 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -2.14 -1.26 0.88 KAlSi3O8 K-feldspar -2.14 -1.26 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
O2(g) -13.03 -15.92 -2.89 O2 O2(g) -13.03 -15.92 -2.89 O2
Quartz -0.28 -4.26 -3.98 SiO2 Quartz -0.28 -4.26 -3.98 SiO2
SiO2(a) -1.55 -4.26 -2.71 SiO2 SiO2(a) -1.55 -4.26 -2.71 SiO2
@ -1991,7 +1992,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -1.35 6.70 8.05 0.000e+00 0 0.000e+00 Gibbsite -1.35 6.70 8.05 0.000e+00 0 0.000e+00
K-feldspar -1.30 -0.42 0.88 0.000e+00 0 0.000e+00 K-feldspar -1.30 -0.42 0.88 0.000e+00 0 0.000e+00
K-mica 0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 K-mica -0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05
Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -2015,9 +2016,9 @@ Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.327e-05 Total alkalinity (eq/kg) = 4.327e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -3.049e-17 Electrical balance (eq) = -1.175e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15 Iterations = 13
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550647e+01 Total O = 5.550647e+01
@ -2035,12 +2036,12 @@ Al 1.804e-07
Al(OH)2+ 2.326e-13 2.308e-13 -12.633 -12.637 -0.003 (0) Al(OH)2+ 2.326e-13 2.308e-13 -12.633 -12.637 -0.003 (0)
AlOH+2 1.816e-17 1.762e-17 -16.741 -16.754 -0.013 -27.85 AlOH+2 1.816e-17 1.762e-17 -16.741 -16.754 -0.013 -27.85
Al+3 1.136e-21 1.062e-21 -20.945 -20.974 -0.029 -42.48 Al+3 1.136e-21 1.062e-21 -20.945 -20.974 -0.029 -42.48
H(0) 8.193e-39 H(0) 8.192e-39
H2 4.096e-39 4.096e-39 -38.388 -38.388 0.000 28.61 H2 4.096e-39 4.096e-39 -38.388 -38.388 0.000 28.61
K 4.273e-05 K 4.273e-05
K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 8.99 K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 8.99
O(0) 4.968e-16 O(0) 4.970e-16
O2 2.484e-16 2.484e-16 -15.605 -15.605 0.000 30.40 O2 2.485e-16 2.485e-16 -15.605 -15.605 0.000 30.40
Si 1.282e-04 Si 1.282e-04
H4SiO4 1.027e-04 1.027e-04 -3.989 -3.989 0.000 52.08 H4SiO4 1.027e-04 1.027e-04 -3.989 -3.989 0.000 52.08
H3SiO4- 2.550e-05 2.530e-05 -4.594 -4.597 -0.003 27.95 H3SiO4- 2.550e-05 2.530e-05 -4.594 -4.597 -0.003 27.95
@ -2056,7 +2057,7 @@ Si 1.282e-04
H2(g) -35.29 -38.39 -3.10 H2 H2(g) -35.29 -38.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -1.30 -0.42 0.88 KAlSi3O8 K-feldspar -1.30 -0.42 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4 Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4
O2(g) -12.71 -15.60 -2.89 O2 O2(g) -12.71 -15.60 -2.89 O2
Quartz -0.01 -3.99 -3.98 SiO2 Quartz -0.01 -3.99 -3.98 SiO2
@ -2094,7 +2095,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -1.62 6.43 8.05 0.000e+00 0 0.000e+00 Gibbsite -1.62 6.43 8.05 0.000e+00 0 0.000e+00
K-feldspar -0.76 0.11 0.88 0.000e+00 0 0.000e+00 K-feldspar -0.76 0.11 0.88 0.000e+00 0 0.000e+00
K-mica 0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05 K-mica -0.00 12.97 12.97 0.000e+00 3.329e-05 3.329e-05
Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00 Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -2118,9 +2119,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 6.706e-05 Total alkalinity (eq/kg) = 6.706e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -4.146e-13 Electrical balance (eq) = -2.874e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 15 Iterations = 16
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.550662e+01 Total O = 5.550662e+01
@ -2138,7 +2139,7 @@ Al 1.175e-07
Al(OH)2+ 1.049e-13 1.039e-13 -12.979 -12.984 -0.004 (0) Al(OH)2+ 1.049e-13 1.039e-13 -12.979 -12.984 -0.004 (0)
AlOH+2 6.853e-18 6.599e-18 -17.164 -17.181 -0.016 -27.84 AlOH+2 6.853e-18 6.599e-18 -17.164 -17.181 -0.016 -27.84
Al+3 3.599e-22 3.308e-22 -21.444 -21.480 -0.037 -42.47 Al+3 3.599e-22 3.308e-22 -21.444 -21.480 -0.037 -42.47
H(0) 3.760e-15 H(0) 3.759e-15
H2 1.880e-15 1.880e-15 -14.726 -14.726 0.000 28.61 H2 1.880e-15 1.880e-15 -14.726 -14.726 0.000 28.61
K 6.671e-05 K 6.671e-05
K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 8.99 K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 8.99
@ -2159,7 +2160,7 @@ Si 2.001e-04
H2(g) -11.62 -14.73 -3.10 H2 H2(g) -11.62 -14.73 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -0.76 0.11 0.88 KAlSi3O8 K-feldspar -0.76 0.11 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4
O2(g) -60.04 -62.93 -2.89 O2 O2(g) -60.04 -62.93 -2.89 O2
Quartz 0.17 -3.81 -3.98 SiO2 Quartz 0.17 -3.81 -3.98 SiO2
@ -2196,8 +2197,8 @@ Reaction 1.
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00
K-feldspar 0.00 0.88 0.88 0.000e+00 9.093e-06 9.093e-06 K-feldspar -0.00 0.87 0.88 0.000e+00 9.093e-06 9.093e-06
K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05
Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -2221,9 +2222,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.275e-04 Total alkalinity (eq/kg) = 1.275e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.541e-16 Electrical balance (eq) = 1.578e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 15 Iterations = 17
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.550698e+01 Total O = 5.550698e+01
@ -2241,12 +2242,12 @@ Al 5.973e-08
Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0)
AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83
Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44
H(0) 3.149e-39 H(0) 3.150e-39
H2 1.575e-39 1.575e-39 -38.803 -38.803 0.000 28.61 H2 1.575e-39 1.575e-39 -38.803 -38.803 0.000 28.61
K 1.273e-04 K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99
O(0) 3.362e-15 O(0) 3.361e-15
O2 1.681e-15 1.681e-15 -14.774 -14.774 0.000 30.40 O2 1.680e-15 1.680e-15 -14.775 -14.775 0.000 30.40
Si 3.819e-04 Si 3.819e-04
H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08
H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95
@ -2261,8 +2262,8 @@ Si 3.819e-04
Gibbsite -2.00 6.05 8.05 Al(OH)3 Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -35.70 -38.80 -3.10 H2 H2(g) -35.70 -38.80 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar 0.00 0.88 0.88 KAlSi3O8 K-feldspar -0.00 0.87 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
O2(g) -11.88 -14.77 -2.89 O2 O2(g) -11.88 -14.77 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2 Quartz 0.43 -3.55 -3.98 SiO2
@ -2678,7 +2679,7 @@ A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08 Gibbsite 0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08
K-mica -7.60 5.37 12.97 0.000e+00 0 0.000e+00 K-mica -7.60 5.37 12.97 0.000e+00 0 0.000e+00
Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00
@ -2740,7 +2741,7 @@ Si 4.214e-07
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
Chalcedony -2.82 -6.38 -3.55 SiO2 Chalcedony -2.82 -6.38 -3.55 SiO2
Gibbsite -0.00 8.05 8.05 Al(OH)3 Gibbsite 0.00 8.05 8.05 Al(OH)3
H2(g) -35.96 -39.06 -3.10 H2 H2(g) -35.96 -39.06 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -11.60 -10.72 0.88 KAlSi3O8 K-feldspar -11.60 -10.72 0.88 KAlSi3O8
@ -2898,7 +2899,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06
pH = 8.987 Charge balance pH = 8.987 Charge balance
pe = -3.532 Adjusted to redox equilibrium pe = -3.532 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 3 Specific Conductance (µS/cm, 25°C) = 2
Density (g/cm³) = 0.99705 Density (g/cm³) = 0.99705
Volume (L) = 1.00297 Volume (L) = 1.00297
Viscosity (mPa s) = 0.89003 Viscosity (mPa s) = 0.89003
@ -2988,7 +2989,7 @@ E: Kaolinite -> K-mica 2.6017e+06 3.2848e+01 4.4087e+00 -4.2499e+00
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00 Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00
K-mica -0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 K-mica 0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05
Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -3002,7 +3003,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 9.338 Charge balance pH = 9.338 Charge balance
pe = 9.197 Adjusted to redox equilibrium pe = -4.301 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 10 Specific Conductance (µS/cm, 25°C) = 10
Density (g/cm³) = 0.99706 Density (g/cm³) = 0.99706
Volume (L) = 1.00297 Volume (L) = 1.00297
@ -3014,7 +3015,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.219e-09 Electrical balance (eq) = -1.219e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3370 Iterations = 3497
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.550672e+01 Total O = 5.550672e+01
@ -3032,12 +3033,12 @@ Al 9.244e-08
Al(OH)2+ 7.020e-14 6.946e-14 -13.154 -13.158 -0.005 (0) Al(OH)2+ 7.020e-14 6.946e-14 -13.154 -13.158 -0.005 (0)
AlOH+2 4.247e-18 4.070e-18 -17.372 -17.390 -0.018 -27.84 AlOH+2 4.247e-18 4.070e-18 -17.372 -17.390 -0.018 -27.84
Al+3 2.069e-22 1.882e-22 -21.684 -21.725 -0.041 -42.46 Al+3 2.069e-22 1.882e-22 -21.684 -21.725 -0.041 -42.46
H(0) 0.000e+00 H(0) 1.194e-13
H2 0.000e+00 0.000e+00 -40.221 -40.221 0.000 28.61 H2 5.971e-14 5.971e-14 -13.224 -13.224 0.000 28.61
K 8.445e-05 K 8.445e-05
K+ 8.445e-05 8.355e-05 -4.073 -4.078 -0.005 8.99 K+ 8.445e-05 8.355e-05 -4.073 -4.078 -0.005 8.99
O(0) 2.302e-12 O(0) 0.000e+00
O2 1.151e-12 1.151e-12 -11.939 -11.939 0.000 30.40 O2 0.000e+00 0.000e+00 -65.932 -65.932 0.000 30.40
Si 2.534e-04 Si 2.534e-04
H4SiO4 1.913e-04 1.913e-04 -3.718 -3.718 0.000 52.08 H4SiO4 1.913e-04 1.913e-04 -3.718 -3.718 0.000 52.08
H3SiO4- 6.207e-05 6.141e-05 -4.207 -4.212 -0.005 27.95 H3SiO4- 6.207e-05 6.141e-05 -4.207 -4.212 -0.005 27.95
@ -3050,12 +3051,12 @@ Si 2.534e-04
Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3
Chalcedony -0.17 -3.72 -3.55 SiO2 Chalcedony -0.17 -3.72 -3.55 SiO2
Gibbsite -1.76 6.29 8.05 Al(OH)3 Gibbsite -1.76 6.29 8.05 Al(OH)3
H2(g) -37.12 -40.22 -3.10 H2 H2(g) -10.12 -13.22 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -0.48 0.39 0.88 KAlSi3O8 K-feldspar -0.48 0.39 0.88 KAlSi3O8
K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4
O2(g) -9.05 -11.94 -2.89 O2 O2(g) -63.04 -65.93 -2.89 O2
Quartz 0.26 -3.72 -3.98 SiO2 Quartz 0.26 -3.72 -3.98 SiO2
SiO2(a) -1.01 -3.72 -2.71 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2
@ -3094,7 +3095,7 @@ F: K-mica -> K-feldspar 4.7638e+07 1.9074e+02 5.4868e+00 -3.5536e+00
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00
K-mica 0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05 K-mica -0.00 12.97 12.97 4.218e-05 6.362e-05 2.144e-05
Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -3108,7 +3109,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 9.388 Charge balance pH = 9.388 Charge balance
pe = 9.153 Adjusted to redox equilibrium pe = -4.487 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 14 Specific Conductance (µS/cm, 25°C) = 14
Density (g/cm³) = 0.99707 Density (g/cm³) = 0.99707
Volume (L) = 1.00297 Volume (L) = 1.00297
@ -3118,7 +3119,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.275e-04 Total alkalinity (eq/kg) = 1.275e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.220e-09 Electrical balance (eq) = -1.219e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 1790 Iterations = 1790
Total H = 1.110123e+02 Total H = 1.110123e+02
@ -3138,12 +3139,12 @@ Al 5.973e-08
Al(OH)2+ 3.600e-14 3.553e-14 -13.444 -13.449 -0.006 (0) Al(OH)2+ 3.600e-14 3.553e-14 -13.444 -13.449 -0.006 (0)
AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83
Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44
H(0) 0.000e+00 H(0) 2.228e-13
H2 0.000e+00 0.000e+00 -40.233 -40.233 0.000 28.61 H2 1.114e-13 1.114e-13 -12.953 -12.953 0.000 28.61
K 1.273e-04 K 1.273e-04
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99
O(0) 2.435e-12 O(0) 0.000e+00
O2 1.217e-12 1.218e-12 -11.915 -11.915 0.000 30.40 O2 0.000e+00 0.000e+00 -66.474 -66.474 0.000 30.40
Si 3.819e-04 Si 3.819e-04
H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08
H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95
@ -3156,12 +3157,12 @@ Si 3.819e-04
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
Chalcedony -0.00 -3.55 -3.55 SiO2 Chalcedony -0.00 -3.55 -3.55 SiO2
Gibbsite -2.00 6.05 8.05 Al(OH)3 Gibbsite -2.00 6.05 8.05 Al(OH)3
H2(g) -37.13 -40.23 -3.10 H2 H2(g) -9.85 -12.95 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
K-feldspar -0.00 0.87 0.88 KAlSi3O8 K-feldspar -0.00 0.87 0.88 KAlSi3O8
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
O2(g) -9.02 -11.91 -2.89 O2 O2(g) -63.58 -66.47 -2.89 O2
Quartz 0.43 -3.55 -3.98 SiO2 Quartz 0.43 -3.55 -3.98 SiO2
SiO2(a) -0.84 -3.55 -2.71 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2
@ -3224,7 +3225,7 @@ Initial solution 1.
pH = 11.000 pH = 11.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 289 Specific Conductance (µS/cm, 25°C) = 288
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00297 Volume (L) = 1.00297
Viscosity (mPa s) = 0.89020 Viscosity (mPa s) = 0.89020
@ -3298,10 +3299,10 @@ Initial solution 2.
pH = 7.000 pH = 7.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189 Specific Conductance (µS/cm, 25°C) = 190
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00299 Volume (L) = 1.00299
Viscosity (mPa s) = 0.89010 Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.333e-03 Ionic strength (mol/kgw) = 1.333e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -3372,10 +3373,10 @@ Initial solution 3.
pH = 7.000 pH = 7.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189 Specific Conductance (µS/cm, 25°C) = 190
Density (g/cm³) = 0.99715 Density (g/cm³) = 0.99715
Volume (L) = 1.00302 Volume (L) = 1.00302
Viscosity (mPa s) = 0.89005 Viscosity (mPa s) = 0.89007
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.333e-03 Ionic strength (mol/kgw) = 1.333e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -3555,7 +3556,7 @@ Initial solution 1.
pH = 11.000 pH = 11.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 280 Specific Conductance (µS/cm, 25°C) = 279
Density (g/cm³) = 0.99714 Density (g/cm³) = 0.99714
Volume (L) = 1.00299 Volume (L) = 1.00299
Viscosity (mPa s) = 0.89016 Viscosity (mPa s) = 0.89016
@ -3629,10 +3630,10 @@ Initial solution 2.
pH = 7.000 pH = 7.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189 Specific Conductance (µS/cm, 25°C) = 190
Density (g/cm³) = 0.99715 Density (g/cm³) = 0.99715
Volume (L) = 1.00302 Volume (L) = 1.00302
Viscosity (mPa s) = 0.89005 Viscosity (mPa s) = 0.89007
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.333e-03 Ionic strength (mol/kgw) = 1.333e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -3703,10 +3704,10 @@ Initial solution 3.
pH = 7.000 pH = 7.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 189 Specific Conductance (µS/cm, 25°C) = 190
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00299 Volume (L) = 1.00299
Viscosity (mPa s) = 0.89010 Viscosity (mPa s) = 0.89011
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.333e-03 Ionic strength (mol/kgw) = 1.333e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00

24
phreeqc3-examples/ex6A-B.sel
View File

@ -1,22 +1,22 @@
sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar
1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990
2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949 2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949
3 react 1 -99 0 1 8.20884 9.16278 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0000 -1.8618 -5.8648 3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648
4 react 1 -99 0 1 9.10706 8.26456 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 -0.0000 0.0000 -2.5429 4 react 1 -99 0 1 9.10706 8.26452 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429
5 react 1 -99 0 1 9.38811 7.98342 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000 5 react 1 -99 0 1 9.38811 7.98357 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 -0.0000 -0.0000
6 react 1 -99 0 1 8.35063 9.021 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 6 react 1 -99 0 1 8.35063 9.02099 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806
7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135
8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595 8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595
8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817 8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817
8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3406 -11.3436 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3406 -11.3436
8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318
8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -1.0500 -4.4663 -8.4693 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4663 -8.4693
8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182
8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452 8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452
8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 -0.0000 -1.3266 -5.1114 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 -0.0000 -1.3266 -5.1114
8 react 1 -99 0 9 8.77515 8.98491 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771 8 react 1 -99 0 9 8.77515 8.985 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771
8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 0.0000 -0.1746 -2.8896 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 -0.0000 -0.1746 -2.8896
8 react 1 -99 0 11 9.07064 8.46954 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 -0.0000 -0.0000 -2.1358 8 react 1 -99 0 11 9.07064 8.46955 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 0.0000 -2.1358
8 react 1 -99 0 12 9.22303 8.39576 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 0.0000 -1.2950 8 react 1 -99 0 12 9.22303 8.3958 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950
8 react 1 -99 0 13 9.30283 -3.51489 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 0.0000 -0.7610 8 react 1 -99 0 13 9.30283 -3.51486 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 -0.0000 -0.7610
8 react 1 -99 0 14 9.38811 8.43829 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 0.0000 0.0000 8 react 1 -99 0 14 9.38811 8.43824 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000

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@ -1,28 +1,28 @@
sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g) sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g)
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
1 react -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 1 react -99 -1.5001 -21.5512 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 1.0000e-03 -1.3544 -0.4983 -3.9804 -8.3808 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 1.0000e-03 -1.3544 -0.4983 -3.9846 -8.3828 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 2.0000e-03 -1.2454 -0.1973 -3.7279 -8.1825 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 2.0000e-03 -1.2454 -0.1973 -3.7319 -8.1845 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 3.0000e-03 -1.1582 -0.0212 -3.6047 -8.0876 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2 react 3.0000e-03 -1.1582 -0.0212 -3.6085 -8.0895 1.1000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
2 react 4.0000e-03 -1.0914 -0.0069 -3.4389 -8.0244 1.1000e+00 5.0197e-04 1.1134e-02 3.7187e-05 4.5021e-04 1.6610e-07 0.0000e+00 2 react 4.0000e-03 -1.0914 -0.0069 -3.4425 -8.0262 1.1000e+00 5.0196e-04 1.1134e-02 3.7187e-05 4.5021e-04 1.6474e-07 0.0000e+00
2 react 8.0000e-03 -0.9098 -0.0262 -3.0143 -7.8874 1.1000e+00 2.9373e-03 6.5142e-02 3.3055e-04 2.5198e-03 2.5836e-06 0.0000e+00 2 react 8.0000e-03 -0.9098 -0.0262 -3.0171 -7.8889 1.1000e+00 2.9372e-03 6.5141e-02 3.3055e-04 2.5198e-03 2.5666e-06 0.0000e+00
2 react 1.6000e-02 -0.7177 -0.0600 -2.5772 -7.7536 1.1000e+00 8.3718e-03 1.8563e-01 1.4663e-03 6.6449e-03 2.0143e-05 0.0000e+00 2 react 1.6000e-02 -0.7177 -0.0600 -2.5789 -7.7545 1.1000e+00 8.3716e-03 1.8562e-01 1.4663e-03 6.6448e-03 2.0062e-05 0.0000e+00
2 react 3.2000e-02 -0.5499 -0.1104 -2.1263 -7.6101 1.1000e+00 2.1071e-02 4.6708e-01 5.4326e-03 1.4890e-02 1.4316e-04 0.0000e+00 2 react 3.2000e-02 -0.5499 -0.1104 -2.1267 -7.6103 1.1000e+00 2.1071e-02 4.6708e-01 5.4325e-03 1.4890e-02 1.4303e-04 0.0000e+00
2 react 6.4000e-02 -0.4348 -0.1673 -1.7739 -7.4984 1.1000e+00 5.0847e-02 1.1268e+00 1.7087e-02 3.1521e-02 7.7758e-04 0.0000e+00 2 react 6.4000e-02 -0.4348 -0.1673 -1.7737 -7.4983 1.1000e+00 5.0849e-02 1.1269e+00 1.7088e-02 3.1521e-02 7.7795e-04 0.0000e+00
2 react 1.2500e-01 -0.3738 -0.2103 -1.5956 -7.4482 1.1000e+00 1.1309e-01 2.5057e+00 4.3730e-02 6.3498e-02 2.6073e-03 0.0000e+00 2 react 1.2500e-01 -0.3738 -0.2103 -1.5954 -7.4481 1.1000e+00 1.1309e-01 2.5058e+00 4.3732e-02 6.3499e-02 2.6085e-03 0.0000e+00
2 react 2.5000e-01 -0.3427 -0.2370 -1.5130 -7.4286 1.1000e+00 2.4478e-01 5.4231e+00 1.0169e-01 1.2922e-01 6.8255e-03 0.0000e+00 2 react 2.5000e-01 -0.3427 -0.2370 -1.5129 -7.4285 1.1000e+00 2.4478e-01 5.4232e+00 1.0169e-01 1.2922e-01 6.8273e-03 0.0000e+00
2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1044e-01 1.1308e+01 2.1949e-01 2.6076e-01 1.5502e-02 0.0000e+00 2 react 5.0000e-01 -0.3277 -0.2513 -1.4759 -7.4210 1.1000e+00 5.1044e-01 1.1309e+01 2.1950e-01 2.6076e-01 1.5504e-02 0.0000e+00
2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5605e-01 5.2387e-01 3.2966e-02 0.0000e+00 2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5606e-01 5.2388e-01 3.2968e-02 0.0000e+00
3 i_gas -99 -1.5001 -21.5524 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3 i_gas -99 -1.5001 -21.5512 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
3 react 1.0000e-03 -1.4939 -3.2574 -4.4528 -9.5993 6.4109e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3422e-05 0.0000e+00 3 react 1.0000e-03 -1.4939 -3.2574 -4.4529 -9.5994 6.4111e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3415e-05 0.0000e+00
3 react 2.0000e-03 -1.4874 -2.9563 -4.1503 -9.3376 6.5180e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7072e-05 0.0000e+00 3 react 2.0000e-03 -1.4874 -2.9563 -4.1504 -9.3376 6.5180e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7058e-05 0.0000e+00
3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1855 6.6249e-02 6.2828e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0078e-04 0.0000e+00 3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1856 6.6249e-02 6.2828e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0076e-04 0.0000e+00
3 react 4.0000e-03 -1.4748 -2.6552 -3.8480 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3452e-04 0.0000e+00 3 react 4.0000e-03 -1.4748 -2.6552 -3.8481 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3450e-04 0.0000e+00
3 react 8.0000e-03 -1.4506 -2.3542 -3.5461 -8.8235 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1954e-03 2.6960e-04 0.0000e+00 3 react 8.0000e-03 -1.4506 -2.3542 -3.5462 -8.8236 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1953e-03 2.6955e-04 0.0000e+00
3 react 1.6000e-02 -1.4059 -2.0531 -3.2447 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3973e-04 0.0000e+00 3 react 1.6000e-02 -1.4059 -2.0531 -3.2448 -8.5767 8.0152e-02 7.6015e-02 2.3190e+01 3.7262e-02 8.3911e-03 5.3964e-04 0.0000e+00
3 react 3.2000e-02 -1.3283 -1.7522 -2.9439 -8.3425 9.7257e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0788e-03 0.0000e+00 3 react 3.2000e-02 -1.3283 -1.7522 -2.9440 -8.3426 9.7258e-02 9.2242e-02 2.3190e+01 4.4554e-02 1.6782e-02 1.0786e-03 0.0000e+00
3 react 6.4000e-02 -1.2055 -1.4513 -2.6441 -8.1258 1.3145e-01 1.2468e-01 2.3190e+01 5.9133e-02 3.3559e-02 2.1518e-03 0.0000e+00 3 react 6.4000e-02 -1.2055 -1.4513 -2.6442 -8.1259 1.3145e-01 1.2468e-01 2.3190e+01 5.9133e-02 3.3559e-02 2.1514e-03 0.0000e+00
3 react 1.2500e-01 -1.0385 -1.1608 -2.3556 -7.9353 1.9656e-01 1.8648e-01 2.3190e+01 8.6909e-02 6.5530e-02 4.1820e-03 0.0000e+00 3 react 1.2500e-01 -1.0385 -1.1608 -2.3557 -7.9353 1.9656e-01 1.8647e-01 2.3190e+01 8.6908e-02 6.5529e-02 4.1813e-03 0.0000e+00
3 react 2.5000e-01 -0.8204 -0.8602 -2.0577 -7.7555 3.2979e-01 3.1300e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3071e-03 0.0000e+00 3 react 2.5000e-01 -0.8204 -0.8602 -2.0578 -7.7555 3.2978e-01 3.1300e-01 2.3190e+01 1.4379e-01 1.3102e-01 8.3061e-03 0.0000e+00
3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5884 5.9573e-01 5.6594e-01 2.3190e+01 2.5750e-01 2.6196e-01 1.6510e-02 0.0000e+00 3 react 5.0000e-01 -0.5684 -0.5600 -1.7598 -7.5885 5.9573e-01 5.6594e-01 2.3190e+01 2.5750e-01 2.6196e-01 1.6510e-02 0.0000e+00
3 react 1.0000e+00 -0.2955 -0.2603 -1.4608 -7.4290 1.1262e+00 1.0719e+00 2.3190e+01 4.8499e-01 5.2384e-01 3.2919e-02 0.0000e+00 3 react 1.0000e+00 -0.2955 -0.2603 -1.4608 -7.4289 1.1262e+00 1.0719e+00 2.3190e+01 4.8499e-01 5.2384e-01 3.2922e-02 0.0000e+00

205
phreeqc3-examples/ex8.out
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@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -89,7 +90,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
pH = 8.000 pH = 8.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 9863 Specific Conductance (µS/cm, 25°C) = 9916
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481 Viscosity (mPa s) = 0.89481
@ -98,7 +99,7 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.326e-06 Total alkalinity (eq/kg) = 1.326e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.946e-16 Electrical balance (eq) = 6.944e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -184,7 +185,7 @@ Initial solution 2.
pH = 8.000 pH = 8.000
pe = 4.000 pe = 4.000
Specific Conductance (µS/cm, 25°C) = 9862 Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00266 Density (g/cm³) = 1.00266
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -193,7 +194,7 @@ Initial solution 2.
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.447e-05 Total alkalinity (eq/kg) = 1.447e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.169e-16 Electrical balance (eq) = 7.200e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -345,7 +346,7 @@ Hfo_w
pH = 5.000 Charge balance pH = 5.000 Charge balance
pe = 15.095 Adjusted to redox equilibrium pe = 15.095 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862 Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -356,7 +357,7 @@ Hfo_w
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.123e-04 Electrical balance (eq) = -1.123e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06
Iterations = 17 Iterations = 16
Total H = 1.110122e+02 Total H = 1.110122e+02
Total O = 5.580609e+01 Total O = 5.580609e+01
@ -371,7 +372,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42
N(0) 1.543e-06 N(0) 1.543e-06
N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29
@ -483,7 +484,7 @@ Hfo_w
pH = 5.250 Charge balance pH = 5.250 Charge balance
pe = 14.809 Adjusted to redox equilibrium pe = 14.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861 Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -509,7 +510,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42
N(0) 1.111e-06 N(0) 1.111e-06
N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29 N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29
@ -621,7 +622,7 @@ Hfo_w
pH = 5.500 Charge balance pH = 5.500 Charge balance
pe = 14.523 Adjusted to redox equilibrium pe = 14.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861 Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -632,7 +633,7 @@ Hfo_w
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -8.214e-05 Electrical balance (eq) = -8.214e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 14 Iterations = 15
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580613e+01 Total O = 5.580613e+01
@ -647,7 +648,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42
N(0) 7.992e-07 N(0) 7.992e-07
N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29 N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29
@ -759,7 +760,7 @@ Hfo_w
pH = 5.750 Charge balance pH = 5.750 Charge balance
pe = 14.237 Adjusted to redox equilibrium pe = 14.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861 Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -785,7 +786,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42
N(0) 5.752e-07 N(0) 5.752e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29
@ -897,7 +898,7 @@ Hfo_w
pH = 6.000 Charge balance pH = 6.000 Charge balance
pe = 13.952 Adjusted to redox equilibrium pe = 13.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861 Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -908,7 +909,7 @@ Hfo_w
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -5.700e-05 Electrical balance (eq) = -5.700e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
Iterations = 14 Iterations = 15
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580616e+01 Total O = 5.580616e+01
@ -923,7 +924,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42
N(0) 4.140e-07 N(0) 4.140e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29
@ -1035,7 +1036,7 @@ Hfo_w
pH = 6.250 Charge balance pH = 6.250 Charge balance
pe = 13.666 Adjusted to redox equilibrium pe = 13.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862 Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -1061,7 +1062,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42
N(0) 2.979e-07 N(0) 2.979e-07
N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29
@ -1173,7 +1174,7 @@ Hfo_w
pH = 6.500 Charge balance pH = 6.500 Charge balance
pe = 13.380 Adjusted to redox equilibrium pe = 13.380 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862 Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -1199,7 +1200,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 28.61 H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42
N(0) 2.144e-07 N(0) 2.144e-07
N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29
@ -1311,7 +1312,7 @@ Hfo_w
pH = 6.750 Charge balance pH = 6.750 Charge balance
pe = 13.095 Adjusted to redox equilibrium pe = 13.095 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862 Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -1337,7 +1338,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42
N(0) 1.543e-07 N(0) 1.543e-07
N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29 N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29
@ -1449,7 +1450,7 @@ Hfo_w
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 12.809 Adjusted to redox equilibrium pe = 12.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862 Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -1475,7 +1476,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42
N(0) 1.111e-07 N(0) 1.111e-07
N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29 N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29
@ -1587,7 +1588,7 @@ Hfo_w
pH = 7.250 Charge balance pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9863 Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -1613,7 +1614,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42
N(0) 7.992e-08 N(0) 7.992e-08
N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29
@ -1725,7 +1726,7 @@ Hfo_w
pH = 7.500 Charge balance pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9863 Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481 Viscosity (mPa s) = 0.89481
@ -1751,7 +1752,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42
N(0) 5.752e-08 N(0) 5.752e-08
N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29 N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29
@ -1863,7 +1864,7 @@ Hfo_w
pH = 7.750 Charge balance pH = 7.750 Charge balance
pe = 11.952 Adjusted to redox equilibrium pe = 11.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9863 Specific Conductance (µS/cm, 25°C) = 9915
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481 Viscosity (mPa s) = 0.89481
@ -1889,7 +1890,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42
N(0) 4.139e-08 N(0) 4.139e-08
N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29 N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29
@ -2001,7 +2002,7 @@ Hfo_w
pH = 8.000 Charge balance pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9863 Specific Conductance (µS/cm, 25°C) = 9916
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89481 Viscosity (mPa s) = 0.89481
@ -2012,7 +2013,7 @@ Hfo_w
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.787e-08 Electrical balance (eq) = -1.787e-08
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14 Iterations = 15
Total H = 1.110124e+02 Total H = 1.110124e+02
Total O = 5.580622e+01 Total O = 5.580622e+01
@ -2027,7 +2028,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42
N(0) 2.979e-08 N(0) 2.979e-08
N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29
@ -2173,7 +2174,7 @@ Hfo_w
pH = 5.000 Charge balance pH = 5.000 Charge balance
pe = 15.095 Adjusted to redox equilibrium pe = 15.095 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861 Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479 Viscosity (mPa s) = 0.89479
@ -2199,10 +2200,10 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42
N(0) 1.543e-06 N(0) 1.543e-06
N2 7.716e-07 7.896e-07 -6.113 -6.103 0.010 29.29 N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29
N(3) 2.412e-13 N(3) 2.412e-13
NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24 NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24
N(5) 1.000e-01 N(5) 1.000e-01
@ -2311,7 +2312,7 @@ Hfo_w
pH = 5.250 Charge balance pH = 5.250 Charge balance
pe = 14.809 Adjusted to redox equilibrium pe = 14.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9860 Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479 Viscosity (mPa s) = 0.89479
@ -2322,7 +2323,7 @@ Hfo_w
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -9.689e-05 Electrical balance (eq) = -9.689e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 22 Iterations = 23
Total H = 1.110122e+02 Total H = 1.110122e+02
Total O = 5.580611e+01 Total O = 5.580611e+01
@ -2337,7 +2338,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15
NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42
N(0) 1.110e-06 N(0) 1.110e-06
N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 29.29 N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 29.29
@ -2449,7 +2450,7 @@ Hfo_w
pH = 5.500 Charge balance pH = 5.500 Charge balance
pe = 14.523 Adjusted to redox equilibrium pe = 14.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9859 Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479 Viscosity (mPa s) = 0.89479
@ -2460,7 +2461,7 @@ Hfo_w
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -8.259e-05 Electrical balance (eq) = -8.259e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
Iterations = 22 Iterations = 21
Total H = 1.110123e+02 Total H = 1.110123e+02
Total O = 5.580613e+01 Total O = 5.580613e+01
@ -2475,19 +2476,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42
N(0) 7.992e-07 N(0) 7.997e-07
N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29 N2 3.998e-07 4.092e-07 -6.398 -6.388 0.010 29.29
N(3) 3.351e-13 N(3) 3.352e-13
NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 NO2- 3.352e-13 2.525e-13 -12.475 -12.598 -0.123 25.24
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.972e-02 Na 9.972e-02
Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09 Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09
NaOH 2.440e-20 2.497e-20 -19.613 -19.603 0.010 (0) NaOH 2.440e-20 2.497e-20 -19.613 -19.603 0.010 (0)
O(0) 1.998e-06 O(0) 1.997e-06
O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 O2 9.987e-07 1.022e-06 -6.001 -5.991 0.010 30.40
Zn 9.832e-05 Zn 9.832e-05
Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68 Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68
ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0) ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0)
@ -2587,7 +2588,7 @@ Hfo_w
pH = 5.750 Charge balance pH = 5.750 Charge balance
pe = 14.237 Adjusted to redox equilibrium pe = 14.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9859 Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479 Viscosity (mPa s) = 0.89479
@ -2613,7 +2614,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42
N(0) 5.751e-07 N(0) 5.751e-07
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29
@ -2725,7 +2726,7 @@ Hfo_w
pH = 6.000 Charge balance pH = 6.000 Charge balance
pe = 13.952 Adjusted to redox equilibrium pe = 13.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9860 Specific Conductance (µS/cm, 25°C) = 9911
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89479 Viscosity (mPa s) = 0.89479
@ -2751,7 +2752,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42
N(0) 4.139e-07 N(0) 4.139e-07
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29
@ -2863,7 +2864,7 @@ Hfo_w
pH = 6.250 Charge balance pH = 6.250 Charge balance
pe = 13.666 Adjusted to redox equilibrium pe = 13.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9860 Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -2889,7 +2890,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42
N(0) 2.979e-07 N(0) 2.979e-07
N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29
@ -3001,7 +3002,7 @@ Hfo_w
pH = 6.500 Charge balance pH = 6.500 Charge balance
pe = 13.380 Adjusted to redox equilibrium pe = 13.380 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9860 Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -3025,21 +3026,21 @@ Hfo_w
OH- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 OH- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73
H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.921 -42.910 0.010 28.61 H2 0.000e+00 0.000e+00 -42.920 -42.910 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -53.955 -54.084 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -53.955 -54.083 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42
N(0) 2.145e-07 N(0) 2.146e-07
N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 N2 1.073e-07 1.098e-07 -6.969 -6.959 0.010 29.29
N(3) 6.471e-13 N(3) 6.472e-13
NO2- 6.471e-13 4.875e-13 -12.189 -12.312 -0.123 25.24 NO2- 6.472e-13 4.875e-13 -12.189 -12.312 -0.123 25.24
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.978e-02 Na 9.978e-02
Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09 Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09
NaOH 2.442e-19 2.499e-19 -18.612 -18.602 0.010 (0) NaOH 2.442e-19 2.499e-19 -18.612 -18.602 0.010 (0)
O(0) 5.359e-07 O(0) 5.358e-07
O2 2.679e-07 2.742e-07 -6.572 -6.562 0.010 30.40 O2 2.679e-07 2.741e-07 -6.572 -6.562 0.010 30.40
Zn 9.075e-05 Zn 9.075e-05
Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -24.68 Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -24.68
ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0) ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0)
@ -3139,7 +3140,7 @@ Hfo_w
pH = 6.750 Charge balance pH = 6.750 Charge balance
pe = 13.094 Adjusted to redox equilibrium pe = 13.094 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861 Specific Conductance (µS/cm, 25°C) = 9912
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -3165,18 +3166,18 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.801 -56.791 0.010 24.42
N(0) 1.545e-07 N(0) 1.546e-07
N2 7.727e-08 7.907e-08 -7.112 -7.102 0.010 29.29 N2 7.731e-08 7.911e-08 -7.112 -7.102 0.010 29.29
N(3) 7.630e-13 N(3) 7.630e-13
NO2- 7.630e-13 5.748e-13 -12.117 -12.240 -0.123 25.24 NO2- 7.630e-13 5.749e-13 -12.117 -12.240 -0.123 25.24
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.980e-02 Na 9.980e-02
Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09 Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09
NaOH 4.343e-19 4.444e-19 -18.362 -18.352 0.010 (0) NaOH 4.343e-19 4.444e-19 -18.362 -18.352 0.010 (0)
O(0) 3.855e-07 O(0) 3.854e-07
O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40 O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40
Zn 8.484e-05 Zn 8.484e-05
Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -24.68 Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -24.68
@ -3277,7 +3278,7 @@ Hfo_w
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 12.809 Adjusted to redox equilibrium pe = 12.809 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861 Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -3303,7 +3304,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42
N(0) 1.110e-07 N(0) 1.110e-07
N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29 N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29
@ -3415,7 +3416,7 @@ Hfo_w
pH = 7.250 Charge balance pH = 7.250 Charge balance
pe = 12.523 Adjusted to redox equilibrium pe = 12.523 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861 Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -3426,7 +3427,7 @@ Hfo_w
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -2.512e-05 Electrical balance (eq) = -2.512e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23 Iterations = 25
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.580627e+01 Total O = 5.580627e+01
@ -3441,19 +3442,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.598 -54.727 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42
N(0) 7.993e-08 N(0) 7.992e-08
N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 29.29 N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29
N(3) 1.060e-12 N(3) 1.060e-12
NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24 NO2- 1.060e-12 7.984e-13 -11.975 -12.098 -0.123 25.24
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.985e-02 Na 9.985e-02
Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09 Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09
NaOH 1.374e-18 1.406e-18 -17.862 -17.852 0.010 (0) NaOH 1.374e-18 1.406e-18 -17.862 -17.852 0.010 (0)
O(0) 1.998e-07 O(0) 1.998e-07
O2 9.989e-08 1.022e-07 -7.000 -6.990 0.010 30.40 O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40
Zn 6.248e-05 Zn 6.248e-05
Zn+2 6.181e-05 2.325e-05 -4.209 -4.634 -0.425 -24.68 Zn+2 6.181e-05 2.325e-05 -4.209 -4.634 -0.425 -24.68
ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0) ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0)
@ -3553,7 +3554,7 @@ Hfo_w
pH = 7.500 Charge balance pH = 7.500 Charge balance
pe = 12.237 Adjusted to redox equilibrium pe = 12.237 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9861 Specific Conductance (µS/cm, 25°C) = 9913
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -3579,10 +3580,10 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42
N(0) 5.760e-08 N(0) 5.759e-08
N2 2.880e-08 2.947e-08 -7.541 -7.531 0.010 29.29 N2 2.879e-08 2.947e-08 -7.541 -7.531 0.010 29.29
N(3) 1.250e-12 N(3) 1.250e-12
NO2- 1.250e-12 9.414e-13 -11.903 -12.026 -0.123 25.24 NO2- 1.250e-12 9.414e-13 -11.903 -12.026 -0.123 25.24
N(5) 1.000e-01 N(5) 1.000e-01
@ -3591,7 +3592,7 @@ Na 9.988e-02
Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09
NaOH 2.444e-18 2.501e-18 -17.612 -17.602 0.010 (0) NaOH 2.444e-18 2.501e-18 -17.612 -17.602 0.010 (0)
O(0) 1.437e-07 O(0) 1.437e-07
O2 7.185e-08 7.353e-08 -7.144 -7.134 0.010 30.40 O2 7.186e-08 7.353e-08 -7.144 -7.134 0.010 30.40
Zn 4.944e-05 Zn 4.944e-05
Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68 Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68
ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0) ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0)
@ -3690,8 +3691,8 @@ Hfo_w
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.750 Charge balance pH = 7.750 Charge balance
pe = 11.951 Adjusted to redox equilibrium pe = 11.952 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862 Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -3702,7 +3703,7 @@ Hfo_w
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -2.080e-05 Electrical balance (eq) = -2.080e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 23 Iterations = 25
Total H = 1.110126e+02 Total H = 1.110126e+02
Total O = 5.580632e+01 Total O = 5.580632e+01
@ -3717,19 +3718,19 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42
N(0) 4.167e-08 N(0) 4.139e-08
N2 2.083e-08 2.132e-08 -7.681 -7.671 0.010 29.29 N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29
N(3) 1.475e-12 N(3) 1.473e-12
NO2- 1.475e-12 1.111e-12 -11.831 -11.954 -0.123 25.24 NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24
N(5) 1.000e-01 N(5) 1.000e-01
NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77
Na 9.991e-02 Na 9.991e-02
Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09
NaOH 4.348e-18 4.449e-18 -17.362 -17.352 0.010 (0) NaOH 4.348e-18 4.449e-18 -17.362 -17.352 0.010 (0)
O(0) 1.032e-07 O(0) 1.035e-07
O2 5.161e-08 5.281e-08 -7.287 -7.277 0.010 30.40 O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40
Zn 3.752e-05 Zn 3.752e-05
Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68 Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68
ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0) ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0)
@ -3745,7 +3746,7 @@ Zn 3.752e-05
H2(g) -39.45 -42.55 -3.10 H2 H2(g) -39.45 -42.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -4.50 -7.67 -3.18 N2 N2(g) -4.50 -7.67 -3.18 N2
NH3(g) -58.44 -56.65 1.80 NH3 NH3(g) -58.45 -56.65 1.80 NH3
O2(g) -4.38 -7.28 -2.89 O2 O2(g) -4.38 -7.28 -2.89 O2
Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2
@ -3829,7 +3830,7 @@ Hfo_w
pH = 8.000 Charge balance pH = 8.000 Charge balance
pe = 11.666 Adjusted to redox equilibrium pe = 11.666 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 9862 Specific Conductance (µS/cm, 25°C) = 9914
Density (g/cm³) = 1.00265 Density (g/cm³) = 1.00265
Volume (L) = 1.00583 Volume (L) = 1.00583
Viscosity (mPa s) = 0.89480 Viscosity (mPa s) = 0.89480
@ -3840,7 +3841,7 @@ Hfo_w
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -1.854e-05 Electrical balance (eq) = -1.854e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
Iterations = 25 Iterations = 24
Total H = 1.110127e+02 Total H = 1.110127e+02
Total O = 5.580635e+01 Total O = 5.580635e+01
@ -3855,7 +3856,7 @@ Hfo_w
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.17 NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42
N(0) 2.979e-08 N(0) 2.979e-08
N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29
@ -3866,8 +3867,8 @@ N(5) 1.000e-01
Na 9.993e-02 Na 9.993e-02
Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09 Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09
NaOH 7.734e-18 7.914e-18 -17.112 -17.102 0.010 (0) NaOH 7.734e-18 7.914e-18 -17.112 -17.102 0.010 (0)
O(0) 7.448e-08 O(0) 7.447e-08
O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 30.40
Zn 2.762e-05 Zn 2.762e-05
Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68 Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68
ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0) ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0)

6
phreeqc3-examples/ex8.sel
View File

@ -12,16 +12,16 @@
15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08
16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08
17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08
20 react 2 -99 0 1 5 15.0945 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07
21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07
22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06
23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06
24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82071e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06
25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06
26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06
27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06
28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06
29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06
30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06 30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06
31 react 2 -99 0 1 7.75 11.9514 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06 31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06
32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06 32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06

47
phreeqc3-examples/ex9.out
View File

@ -13,6 +13,7 @@ Reading data base.
EXCHANGE_SPECIES EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES SURFACE_MASTER_SPECIES
SURFACE_SPECIES SURFACE_SPECIES
MEAN_GAMMAS
RATES RATES
END END
------------------------------------ ------------------------------------
@ -178,7 +179,7 @@ Initial solution 1.
pH = 7.000 pH = 7.000
pe = 13.629 Equilibrium with O2(g) pe = 13.629 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 1192 Specific Conductance (µS/cm, 25°C) = 1190
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -187,7 +188,7 @@ Initial solution 1.
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.310e-07 Total alkalinity (eq/kg) = 2.310e-07
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.834e-18 Electrical balance (eq) = 5.948e-19
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -270,7 +271,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07
pH = 6.045 Charge balance pH = 6.045 Charge balance
pe = 14.585 Adjusted to redox equilibrium pe = 14.585 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1192 Specific Conductance (µS/cm, 25°C) = 1191
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -279,7 +280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.298e-06 Total alkalinity (eq/kg) = 1.298e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 8.157e-16 Electrical balance (eq) = 8.244e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 208 (195 overall) Iterations = 208 (195 overall)
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -371,7 +372,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07
pH = 5.807 Charge balance pH = 5.807 Charge balance
pe = 14.823 Adjusted to redox equilibrium pe = 14.823 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1192 Specific Conductance (µS/cm, 25°C) = 1191
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -380,7 +381,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.041e-06 Total alkalinity (eq/kg) = 2.041e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 8.186e-16 Electrical balance (eq) = 8.307e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 27 Iterations = 27
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -472,7 +473,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07
pH = 5.522 Charge balance pH = 5.522 Charge balance
pe = 15.107 Adjusted to redox equilibrium pe = 15.107 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1193 Specific Conductance (µS/cm, 25°C) = 1192
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -481,7 +482,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.670e-06 Total alkalinity (eq/kg) = 3.670e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 9.113e-16 Electrical balance (eq) = 9.165e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 67 Iterations = 67
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -573,7 +574,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07
pH = 5.324 Charge balance pH = 5.324 Charge balance
pe = 15.305 Adjusted to redox equilibrium pe = 15.305 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1194 Specific Conductance (µS/cm, 25°C) = 1192
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -582,7 +583,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.641e-06 Total alkalinity (eq/kg) = 5.641e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.893e-15 Electrical balance (eq) = 6.899e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 26 Iterations = 26
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -674,7 +675,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07
pH = 5.195 Charge balance pH = 5.195 Charge balance
pe = 15.435 Adjusted to redox equilibrium pe = 15.435 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1194 Specific Conductance (µS/cm, 25°C) = 1193
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -775,7 +776,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07
pH = 5.072 Charge balance pH = 5.072 Charge balance
pe = 15.557 Adjusted to redox equilibrium pe = 15.557 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1195 Specific Conductance (µS/cm, 25°C) = 1194
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00315 Volume (L) = 1.00315
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -784,7 +785,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.960e-06 Total alkalinity (eq/kg) = 9.960e-06
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.916e-15 Electrical balance (eq) = 6.927e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 24 Iterations = 24
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -876,7 +877,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07
pH = 4.976 Charge balance pH = 4.976 Charge balance
pe = 15.653 Adjusted to redox equilibrium pe = 15.653 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1196 Specific Conductance (µS/cm, 25°C) = 1194
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -885,7 +886,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.244e-05 Total alkalinity (eq/kg) = 1.244e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.904e-15 Electrical balance (eq) = 6.924e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23 Iterations = 23
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -977,7 +978,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07
pH = 4.882 Charge balance pH = 4.882 Charge balance
pe = 15.748 Adjusted to redox equilibrium pe = 15.748 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1197 Specific Conductance (µS/cm, 25°C) = 1195
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -986,7 +987,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.556e-05 Total alkalinity (eq/kg) = 1.556e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 6.902e-15 Electrical balance (eq) = 6.927e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 23 Iterations = 23
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1078,7 +1079,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07
pH = 4.827 Charge balance pH = 4.827 Charge balance
pe = 15.803 Adjusted to redox equilibrium pe = 15.803 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1197 Specific Conductance (µS/cm, 25°C) = 1196
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -1087,7 +1088,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.774e-05 Total alkalinity (eq/kg) = 1.774e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.314e-14 Electrical balance (eq) = 5.316e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 20
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1179,7 +1180,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07
pH = 4.788 Charge balance pH = 4.788 Charge balance
pe = 15.842 Adjusted to redox equilibrium pe = 15.842 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1198 Specific Conductance (µS/cm, 25°C) = 1197
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -1188,7 +1189,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.946e-05 Total alkalinity (eq/kg) = 1.946e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.623e-14 Electrical balance (eq) = 5.627e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 20
Total H = 1.110124e+02 Total H = 1.110124e+02
@ -1280,7 +1281,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07
pH = 4.758 Charge balance pH = 4.758 Charge balance
pe = 15.871 Adjusted to redox equilibrium pe = 15.871 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1198 Specific Conductance (µS/cm, 25°C) = 1197
Density (g/cm³) = 0.99747 Density (g/cm³) = 0.99747
Volume (L) = 1.00314 Volume (L) = 1.00314
Viscosity (mPa s) = 0.89124 Viscosity (mPa s) = 0.89124
@ -1289,7 +1290,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.091e-05 Total alkalinity (eq/kg) = 2.091e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 5.664e-14 Electrical balance (eq) = 5.669e-14
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 20 Iterations = 20
Total H = 1.110124e+02 Total H = 1.110124e+02

154
phreeqc3-examples/radial
View File

@ -9,137 +9,137 @@ SOLUTION 4; -water 1.3963e-03
# cells in Opalinus Clay... # cells in Opalinus Clay...
SOLUTION 5; -water 7.7322e-05 SOLUTION 5; -water 7.2695e-05
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 5; -equil 5; SURFACE 5; -equil 5;
Su_ 3.8224e-04 5.2840e+05 6.6087e-04 Su_ 5.4363e-04 5.2840e+05 6.6087e-04
Su_ii 7.4371e-06 Su_ii 7.4371e-06
Su_fes 6.9841e-07 Su_fes 6.9841e-07
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 5; -equil 5; EXCHANGE 5; -equil 5;
X 4.6718e-04 X 5.8893e-04
SOLUTION 6; -water 9.5113e-05 SOLUTION 6; -water 8.9423e-05
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 6; -equil 6; SURFACE 6; -equil 6;
Su_ 4.7019e-04 5.2840e+05 8.1293e-04 Su_ 6.6871e-04 5.2840e+05 8.1293e-04
Su_ii 9.1484e-06 Su_ii 9.1484e-06
Su_fes 8.5911e-07 Su_fes 8.5911e-07
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 6; -equil 6; EXCHANGE 6; -equil 6;
X 5.7468e-04 X 7.2444e-04
SOLUTION 7; -water 1.1291e-04 SOLUTION 7; -water 1.0615e-04
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 7; -equil 7; SURFACE 7; -equil 7;
Su_ 5.5814e-04 5.2840e+05 9.6500e-04 Su_ 7.9380e-04 5.2840e+05 9.6500e-04
Su_ii 1.0860e-05 Su_ii 1.0860e-05
Su_fes 1.0198e-06 Su_fes 1.0198e-06
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 7; -equil 7; EXCHANGE 7; -equil 7;
X 6.8218e-04 X 8.5995e-04
SOLUTION 8; -water 1.3070e-04 SOLUTION 8; -water 1.2288e-04
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 8; -equil 8; SURFACE 8; -equil 8;
Su_ 6.4610e-04 5.2840e+05 1.1171e-03 Su_ 9.1889e-04 5.2840e+05 1.1171e-03
Su_ii 1.2571e-05 Su_ii 1.2571e-05
Su_fes 1.1805e-06 Su_fes 1.1805e-06
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 8; -equil 8; EXCHANGE 8; -equil 8;
X 7.8967e-04 X 9.9547e-04
SOLUTION 9; -water 1.4849e-04 SOLUTION 9; -water 1.3960e-04
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 9; -equil 9; SURFACE 9; -equil 9;
Su_ 7.3405e-04 5.2840e+05 1.2691e-03 Su_ 1.0440e-03 5.2840e+05 1.2691e-03
Su_ii 1.4282e-05 Su_ii 1.4282e-05
Su_fes 1.3412e-06 Su_fes 1.3412e-06
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 9; -equil 9; EXCHANGE 9; -equil 9;
X 8.9717e-04 X 1.1310e-03
SOLUTION 10; -water 1.6628e-04 SOLUTION 10; -water 1.5633e-04
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 10; -equil 10; SURFACE 10; -equil 10;
Su_ 8.2200e-04 5.2840e+05 1.4212e-03 Su_ 1.1691e-03 5.2840e+05 1.4212e-03
Su_ii 1.5994e-05 Su_ii 1.5994e-05
Su_fes 1.5019e-06 Su_fes 1.5019e-06
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 10; -equil 10; EXCHANGE 10; -equil 10;
X 1.0047e-03 X 1.2665e-03
SOLUTION 11; -water 1.8407e-04 SOLUTION 11; -water 1.7306e-04
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 11; -equil 11; SURFACE 11; -equil 11;
Su_ 9.0996e-04 5.2840e+05 1.5733e-03 Su_ 1.2942e-03 5.2840e+05 1.5733e-03
Su_ii 1.7705e-05 Su_ii 1.7705e-05
Su_fes 1.6626e-06 Su_fes 1.6626e-06
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 11; -equil 11; EXCHANGE 11; -equil 11;
X 1.1122e-03 X 1.4020e-03
SOLUTION 12; -water 2.0186e-04 SOLUTION 12; -water 1.8979e-04
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 12; -equil 12; SURFACE 12; -equil 12;
Su_ 9.9791e-04 5.2840e+05 1.7253e-03 Su_ 1.4192e-03 5.2840e+05 1.7253e-03
Su_ii 1.9416e-05 Su_ii 1.9416e-05
Su_fes 1.8233e-06 Su_fes 1.8233e-06
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 12; -equil 12; EXCHANGE 12; -equil 12;
X 1.2197e-03 X 1.5375e-03
SOLUTION 13; -water 2.1966e-04 SOLUTION 13; -water 2.0651e-04
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 13; -equil 13; SURFACE 13; -equil 13;
Su_ 1.0859e-03 5.2840e+05 1.8774e-03 Su_ 1.5443e-03 5.2840e+05 1.8774e-03
Su_ii 2.1127e-05 Su_ii 2.1127e-05
Su_fes 1.9840e-06 Su_fes 1.9840e-06
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 13; -equil 13; EXCHANGE 13; -equil 13;
X 1.3272e-03 X 1.6730e-03
SOLUTION 14; -water 2.3745e-04 SOLUTION 14; -water 2.2324e-04
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 14; -equil 14; SURFACE 14; -equil 14;
Su_ 1.1738e-03 5.2840e+05 2.0295e-03 Su_ 1.6694e-03 5.2840e+05 2.0295e-03
Su_ii 2.2839e-05 Su_ii 2.2839e-05
Su_fes 2.1448e-06 Su_fes 2.1448e-06
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 14; -equil 14; EXCHANGE 14; -equil 14;
X 1.4347e-03 X 1.8085e-03
SOLUTION 15; -water 2.5524e-04 SOLUTION 15; -water 2.3997e-04
pH 7.6; pe 14 O2(g) -1.0; temp 23 pH 7.6; pe 14 O2(g) -1.0; temp 23
Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505 Na 240; K 1.61; Mg 16.9; Ca 25.8; Sr 0.505
Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476 Cl 300; S(6) 14.1; Fe(2) 0.0; Alkalinity 0.476
SURFACE 15; -equil 15; SURFACE 15; -equil 15;
Su_ 1.2618e-03 5.2840e+05 2.1815e-03 Su_ 1.7945e-03 5.2840e+05 2.1815e-03
Su_ii 2.4550e-05 Su_ii 2.4550e-05
Su_fes 2.3055e-06 Su_fes 2.3055e-06
-Donnan 1.6711e-09 -Donnan 1.6843e-09 viscosity calc correct false
EXCHANGE 15; -equil 15; EXCHANGE 15; -equil 15;
X 1.5422e-03 X 1.9441e-03
# tracer-out filter cells... # tracer-out filter cells...
@ -170,18 +170,18 @@ END
# mixing factors... # mixing factors...
MIX 3; 4 6.6932e-04 MIX 3; 4 6.6932e-04
MIX 4; 5 1.9640e-04 MIX 4; 5 1.9357e-04
MIX 5; 6 1.5725e-04 MIX 5; 6 1.5439e-04
MIX 6; 7 1.8971e-04 MIX 6; 7 1.8625e-04
MIX 7; 8 2.2216e-04 MIX 7; 8 2.1811e-04
MIX 8; 9 2.5461e-04 MIX 8; 9 2.4997e-04
MIX 9; 10 2.8706e-04 MIX 9; 10 2.8183e-04
MIX 10; 11 3.1951e-04 MIX 10; 11 3.1369e-04
MIX 11; 12 3.5196e-04 MIX 11; 12 3.4555e-04
MIX 12; 13 3.8441e-04 MIX 12; 13 3.7741e-04
MIX 13; 14 4.1686e-04 MIX 13; 14 4.0927e-04
MIX 14; 15 4.4931e-04 MIX 14; 15 4.4113e-04
MIX 15; 16 7.7653e-04 MIX 15; 16 7.6509e-04
MIX 16; 17 4.2533e-03 MIX 16; 17 4.2533e-03
END END
TRANSPORT TRANSPORT
@ -189,8 +189,8 @@ TRANSPORT
-shifts 1120 -shifts 1120
-flow diff; -cells 1; -bcon 1 2; -stag 15 -flow diff; -cells 1; -bcon 1 2; -stag 15
-time 1.5429e+03 -time 1.5429e+03
-multi_D true 2.5000e-09 1.5900e-01 0.0 9.9000e-01 -multi_D true 2.5000e-09 1.5900e-01 0.0 1
-interlayer_D false 0.001 0.0 1300 -interlayer_D true 0.001 0.0 1300
-punch_fr 14; -punch_c 17 -punch_fr 14; -punch_c 17
USER_GRAPH 1 Example 21 USER_GRAPH 1 Example 21
@ -207,41 +207,3 @@ USER_GRAPH 1 Example 21
60 put(a, 2) 60 put(a, 2)
70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None
END END
TRANSPORT
-shifts 0
-punch_fr 2; -punch_c 3-17
USER_GRAPH 1; -detach
USER_GRAPH 5 Example 21
-chart_title "Hto Concentration Profile: Filter1 | Clay | Filter2"
-axis_scale x_axis 0 2.2220e+01
-axis_scale y_axis 0 1.2e-9
-axis_scale sy_axis 0 1.2e-9
-axis_titles "DISTANCE, IN MILLIMETERS" "FREE PORE-WATER MOLALITY" "TOTAL MOLALITY"
-headings Hto_free Hto_tot
-plot_concentration_vs x
-initial_solutions true
10 IF cell_no = 3 THEN xval = 0 ELSE xval = get(14)
20 IF (1 = 0 OR cell_no > 4) THEN GOTO 60
30 IF (cell_no = 4) THEN xval = xval + 0.5 * 1.8000e-03
40 IF (cell_no > 4 AND cell_no < 5) THEN xval = xval + 1.8000e-03
50 GOTO 200
60 IF (cell_no = 5) THEN xval = xval + 0.5 * 1.8000e-03 + 0.5 * 1.7109e-03
70 IF (cell_no > 5 AND cell_no < 16) THEN xval = xval + 1.7109e-03 ELSE GOTO 90
80 GOTO 200
90 IF (cell_no = 16) THEN xval = xval + 0.5 * 1.7109e-03 + 0.5 * 1.6000e-03
100 IF (cell_no > 16 AND cell_no <= 16) THEN xval = xval + 1.6000e-03
110 IF (cell_no = 17) THEN xval = xval + 0.5 * 1.6000e-03
200 y1 = TOT("Hto")
210 plot_xy xval * 1e3, y1, color = Blue, symbol = Plus
220 IF cell_no = 3 THEN put(y1, 15)
230 IF (cell_no < 5 OR cell_no > 15) THEN GOTO 400
240 y2 = SYS("Hto") / (tot("water") + edl("water"))
250 REM y2 = y2 / 1.4281e+01# conc / kg solid
260 plot_xy xval * 1e3, y2, symbol = Circle, y_axis = 2
270 IF (cell_no > 6) THEN GOTO 400
280 IF 1 THEN plot_xy 1.8000e+00, get(15), color = Black, symbol = None
290 IF 1 THEN plot_xy 2.0620e+01, get(15), color = Black, symbol = None
300 put(0, 15)
400 put(xval, 14)
END

4
poet/test/testPhreeqcEngine.cpp
View File

@ -29,8 +29,8 @@ POET_TEST(PhreeqcEngineStep) {
EXPECT_NO_THROW(engine.runCell(cell_values, 100)); EXPECT_NO_THROW(engine.runCell(cell_values, 100));
for (std::size_t i = 0; i < cell_values.size(); ++i) { for (std::size_t i = 0; i < cell_values.size(); ++i) {
// ignore H(0) and O(0) // ignore Charge, H(0) and O(0)
if (i == 4 || i == 5) { if (i >= 3 && i <= 5) {
continue; continue;
} }
EXPECT_NEAR(cell_values[i], base_test::expected_values[i], EXPECT_NEAR(cell_values[i], base_test::expected_values[i],

11
src/IPhreeqc.cpp
View File

@ -892,7 +892,7 @@ void IPhreeqc::SetBasicCallback(double (*fcn)(double x1, double x2, const char *
this->PhreeqcPtr->register_basic_callback(fcn, cookie1); this->PhreeqcPtr->register_basic_callback(fcn, cookie1);
} }
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l)) void IPhreeqc::SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l))
{ {
this->PhreeqcPtr->register_fortran_basic_callback(fcn); this->PhreeqcPtr->register_fortran_basic_callback(fcn);
} }
@ -1017,8 +1017,13 @@ int IPhreeqc::test_db(void)
{ {
std::ostringstream oss; std::ostringstream oss;
int sn = this->PhreeqcPtr->next_user_number(Keywords::KEY_SOLUTION); int sn = this->PhreeqcPtr->next_user_number(Keywords::KEY_SOLUTION);
oss << "SOLUTION " << sn <<"; DELETE; -solution " << sn; //oss << "SOLUTION " << sn <<"; DELETE; -solution " << sn;
oss << "SOLUTION " << sn << ";";
if (this->PhreeqcPtr->llnl_temp.size() > 0)
{
oss << "-temp " << this->PhreeqcPtr->llnl_temp[0] << ";";
}
oss << "DELETE; -solution " << sn;
this->PhreeqcPtr->set_reading_database(TRUE); this->PhreeqcPtr->set_reading_database(TRUE);
int n = this->RunString(oss.str().c_str()); int n = this->RunString(oss.str().c_str());
this->PhreeqcPtr->set_reading_database(FALSE); this->PhreeqcPtr->set_reading_database(FALSE);

6
src/IPhreeqc.h
View File

@ -6,6 +6,10 @@
#include "Var.h" #include "Var.h"
#ifdef IPHREEQC_NO_FORTRAN_MODULE
#include <stddef.h>
#endif
/** /**
* @mainpage IPhreeqc Library Documentation (@PHREEQC_VER@-@REVISION_SVN@) * @mainpage IPhreeqc Library Documentation (@PHREEQC_VER@-@REVISION_SVN@)
* *
@ -1707,7 +1711,7 @@ Headings
* @include ic * @include ic
*/ */
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l)); IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
#else #else
IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, int l)); IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, int l));
#endif #endif

2
src/IPhreeqc.hpp
View File

@ -718,7 +718,7 @@ public:
* @see SetBasicCallback * @see SetBasicCallback
*/ */
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
void SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, char *str, size_t l)); void SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, size_t l));
#else #else
void SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, int l)); void SetBasicFortranCallback(double (*fcn)(double *x1, double *x2, const char *str, int l));
#endif #endif

2
src/IPhreeqcLib.cpp
View File

@ -802,7 +802,7 @@ SetBasicCallback(int id, double (*fcn)(double x1, double x2, const char *str, vo
#if !defined(R_SO) #if !defined(R_SO)
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
IPQ_RESULT IPQ_RESULT
SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, char *str, size_t l)) SetBasicFortranCallback(int id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
{ {
IPhreeqc* IPhreeqcPtr = IPhreeqcLib::GetInstance(id); IPhreeqc* IPhreeqcPtr = IPhreeqcLib::GetInstance(id);
if (IPhreeqcPtr) if (IPhreeqcPtr)

2
src/IPhreeqc_interface_F.cpp
View File

@ -414,7 +414,7 @@ RunStringF(int *id, char* input)
} }
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
IPQ_RESULT IPQ_RESULT
SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)) SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
{ {
return ::SetBasicFortranCallback(*id, fcn); return ::SetBasicFortranCallback(*id, fcn);
} }

2
src/IPhreeqc_interface_F.h
View File

@ -133,7 +133,7 @@ extern "C" {
IPQ_DLL_EXPORT int RunFileF(int *id, char* filename); IPQ_DLL_EXPORT int RunFileF(int *id, char* filename);
IPQ_DLL_EXPORT int RunStringF(int *id, char* input); IPQ_DLL_EXPORT int RunStringF(int *id, char* input);
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)); IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
#else #else
IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, int l)); IPQ_DLL_EXPORT IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, int l));
#endif #endif

2
src/fimpl.h
View File

@ -208,7 +208,7 @@ IPQ_DLL_EXPORT int IPQ_DECL IPQ_CASE_UND(runstring, RUNSTRING, runstring_, RUNS
{ {
return RunStringF(id, input, len); return RunStringF(id, input, len);
} }
IPQ_DLL_EXPORT int IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)) IPQ_DLL_EXPORT int IPQ_DECL IPQ_CASE_UND(setbasicfortrancallback, SETBASICFORTRANCALLBACK, setbasicfortrancallback_, SETBASICFORTRANCALLBACK_)(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
{ {
return SetBasicFortranCallbackF(id, fcn); return SetBasicFortranCallbackF(id, fcn);
} }

2
src/fwrap.cpp
View File

@ -482,7 +482,7 @@ RunStringF(int *id, char* input, size_t input_length)
} }
IPQ_RESULT IPQ_RESULT
SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)) SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l))
{ {
return ::SetBasicFortranCallback(*id, fcn); return ::SetBasicFortranCallback(*id, fcn);
} }

2
src/fwrap.h
View File

@ -135,7 +135,7 @@ extern "C" {
int RunAccumulatedF(int *id); int RunAccumulatedF(int *id);
int RunFileF(int *id, char* filename, size_t filename_length); int RunFileF(int *id, char* filename, size_t filename_length);
int RunStringF(int *id, char* input, size_t input_length); int RunStringF(int *id, char* input, size_t input_length);
IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, char *str, size_t l)); IPQ_RESULT SetBasicFortranCallbackF(int *id, double (*fcn)(double *x1, double *x2, const char *str, size_t l));
IPQ_RESULT SetCurrentSelectedOutputUserNumberF(int *id, int *n); IPQ_RESULT SetCurrentSelectedOutputUserNumberF(int *id, int *n);
IPQ_RESULT SetDumpFileNameF(int *id, char* fname, size_t fname_length); IPQ_RESULT SetDumpFileNameF(int *id, char* fname, size_t fname_length);
IPQ_RESULT SetDumpFileOnF(int *id, int* dump_on); IPQ_RESULT SetDumpFileOnF(int *id, int* dump_on);

804
src/phreeqcpp/PBasic.cpp
View File

@ -24,6 +24,16 @@
#define toklength 20 #define toklength 20
typedef long chset[9]; typedef long chset[9];
#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
# define nullptr NULL
#endif
#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
# ifndef nullptr
# define nullptr NULL
# endif
#endif
#if defined(PHREEQCI_GUI) #if defined(PHREEQCI_GUI)
#ifdef _DEBUG #ifdef _DEBUG
#define new DEBUG_NEW #define new DEBUG_NEW
@ -1346,6 +1356,9 @@ listtokens(FILE * f, tokenrec * l_buf)
case tokget: case tokget:
output_msg("GET"); output_msg("GET");
break; break;
case tokget_:
output_msg("GET$");
break;
case tokget_por: case tokget_por:
output_msg("GET_POR"); output_msg("GET_POR");
break; break;
@ -1452,6 +1465,18 @@ listtokens(FILE * f, tokenrec * l_buf)
case tokparm: case tokparm:
output_msg("PARM"); output_msg("PARM");
break; break;
case tokrate_pk:
output_msg("RATE_PK");
break;
case tokrate_svd:
output_msg("RATE_SVD");
break;
case tokrate_hermanska:
output_msg("RATE_HERMANSKA");
break;
case tokmeang:
output_msg("MEANG");
break;
case tokpercent_error: case tokpercent_error:
output_msg("PERCENT_ERROR"); output_msg("PERCENT_ERROR");
break; break;
@ -1488,6 +1513,9 @@ listtokens(FILE * f, tokenrec * l_buf)
case tokput: case tokput:
output_msg("PUT"); output_msg("PUT");
break; break;
case tokput_:
output_msg("PUT$");
break;
case tokqbrn: case tokqbrn:
output_msg("QBrn"); // Q_Born, d(eps_r)/d(P)/(eps_r^2) output_msg("QBrn"); // Q_Born, d(eps_r)/d(P)/(eps_r^2)
break; break;
@ -1530,6 +1558,14 @@ listtokens(FILE * f, tokenrec * l_buf)
case tokspecies_formula_: case tokspecies_formula_:
output_msg("SPECIES_FORMULA$"); output_msg("SPECIES_FORMULA$");
break; break;
case tokphase_equation:
case tokphase_equation_:
output_msg("PHASE_EQUATION$");
break;
case tokspecies_equation:
case tokspecies_equation_:
output_msg("SPECIES_EQUATION$");
break;
case toksr: case toksr:
output_msg("SR"); output_msg("SR");
break; break;
@ -2660,6 +2696,51 @@ factor(struct LOC_exec * LINK)
} }
break; break;
case tokget_:
{
std::ostringstream oss;
require(toklp, LINK);
/* get first subscript */
if (LINK->t != NULL && LINK->t->kind != tokrp)
{
i = intexpr(LINK);
oss << i << ",";
}
/* get other subscripts */
for (;;)
{
if (LINK->t != NULL && LINK->t->kind == tokcomma)
{
LINK->t = LINK->t->next;
j = intexpr(LINK);
oss << j << ",";
}
else
{
/* get right parentheses */
require(tokrp, LINK);
break;
}
}
if (parse_all)
{
n.UU.val = 1;
}
else
{
n.stringval = true;
n.UU.sval = (char*)PhreeqcPtr->PHRQ_calloc(256, sizeof(char));
if (n.UU.sval == NULL)
PhreeqcPtr->malloc_error();
std::map<std::string, std::string>::iterator it = PhreeqcPtr->save_strings.find(oss.str());
n.UU.sval = (it == PhreeqcPtr->save_strings.end()) ? strcpy(n.UU.sval, "unknown") :
strcpy(n.UU.sval, it->second.c_str());
}
break;
}
case tokget: case tokget:
{ {
std::ostringstream oss; std::ostringstream oss;
@ -2699,7 +2780,6 @@ factor(struct LOC_exec * LINK)
} }
break; break;
} }
case tokget_por: case tokget_por:
{ {
i = intfactor(LINK); i = intfactor(LINK);
@ -3149,13 +3229,15 @@ factor(struct LOC_exec * LINK)
case tokpad_: case tokpad_:
case tokpad: case tokpad:
{ {
char* str;
n.stringval = true; n.stringval = true;
require(toklp, LINK); require(toklp, LINK);
string1 = stringfactor(STR1, LINK); str = strexpr(LINK);
require(tokcomma, LINK); require(tokcomma, LINK);
i = intexpr(LINK); i = intexpr(LINK);
require(tokrp, LINK); require(tokrp, LINK);
n.UU.sval = PhreeqcPtr->string_pad(string1, i); n.UU.sval = PhreeqcPtr->string_pad(str, i);
PhreeqcPtr->PHRQ_free(str);
} }
break; break;
@ -3177,6 +3259,464 @@ factor(struct LOC_exec * LINK)
} }
break; break;
case tokrate_pk:
{
require(toklp, LINK);
char* min_name = strexpr(LINK);
require(tokrp, LINK);
if (parse_all) {
PhreeqcPtr->PHRQ_free(min_name);
n.UU.val = 1;
break;
}
std::string min_string = min_name;
PhreeqcPtr->PHRQ_free(min_name);
Utilities::str_tolower(min_string);
std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_pk.find(min_string);
if (it == PhreeqcPtr->rate_parameters_pk.end())
{
std::ostringstream oss;
oss << "PK rate parameters not found for " << min_name << "\n";
snerr(oss.str().c_str());
}
//if (it->second.size() != 8)
//{
// std::ostringstream oss;
// oss << "RATE_PK requires 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
// snerr(oss.str().c_str());
//}
// temperature factor, gas constant
double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 298.15;
double dT_R = dif_temp / (2.303 * 8.314e-3);
int Table = 0;
double rate_H = 0.0, rate_H2O = 0.0, rate_OH = 0.0;
double lgk_H = -30.0, lgk_H2O = -30.0, lgk_OH = -30.0;
if (it->second.size() > 8)
Table = (int) it->second.back();
switch (Table)
{
case 0:
if (it->second.size() != 8)
{
std::ostringstream oss;
oss << "Expected 8 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
snerr(oss.str().c_str());
}
break;
case 33:
if (it->second.size() != 9)
{
std::ostringstream oss;
oss << "Expected 8 rate parameters for table 33 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n";
snerr(oss.str().c_str());
}
break;
case 35:
if (it->second.size() != 11)
{
std::ostringstream oss;
oss << "Expected 10 rate parameters for table 35 mineral. " << it->second.size() - 1 << " were found for " << min_name << ".\n";
snerr(oss.str().c_str());
}
break;
default:
{
std::ostringstream oss;
oss << "Unknown table value " << Table << " for " << min_name << ".";
snerr(oss.str().c_str());
}
break;
}
switch (Table)
{
case 0:
// rate by H+
if ((lgk_H = it->second[0]) > -30)
{
double e_H = it->second[1];
double nH = it->second[2];
rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH);
}
// rate by hydrolysis
if ((lgk_H2O = it->second[3]) > -30)
{
double e_H2O = it->second[4];
rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R);
}
// rate by OH-
if ((lgk_OH = it->second[5]) > -30)
{
double e_OH = it->second[6];
double n_OH = it->second[7];
rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH);
}
break;
case 33:
// rate by H+
if ((lgk_H = it->second[0]) > -30)
{
double e_H = it->second[1];
double nH = it->second[2];
rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH);
}
// rate by hydrolysis
if ((lgk_H2O = it->second[3]) > -30)
{
double e_H2O = it->second[4];
rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R);
}
// rate by P_CO2
if ((lgk_OH = it->second[5]) > -30)
{
double e_OH = it->second[6];
double n_PCO2 = it->second[7];
rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), n_PCO2);
}
break;
case 35:
// rate by H+ and Fe+3
if ((lgk_H = it->second[0]) > -30)
{
double e_H = it->second[1];
double nH = it->second[2];
double nFe = it->second[3];
rate_H = pow(10.0, lgk_H - e_H * dT_R) * pow(PhreeqcPtr->activity("H+"), nH) * pow(PhreeqcPtr->activity("Fe+3"), nFe);
}
// rate by hydrolysis and O2
if ((lgk_H2O = it->second[4]) > -30)
{
double e_H2O = it->second[5];
double n_O2 = it->second[6];
rate_H2O = pow(10.0, lgk_H2O - e_H2O * dT_R) * pow(PhreeqcPtr->activity("O2"), n_O2);
}
// rate by OH-
if ((lgk_OH = it->second[7]) > -30)
{
double e_OH = it->second[8];
double n_OH = it->second[9];
rate_OH = pow(10.0, lgk_OH - e_OH * dT_R) * pow(PhreeqcPtr->activity("H+"), n_OH);
}
break;
}
// sum rates
double rate = rate_H + rate_H2O + rate_OH;
n.UU.val = rate;
// # affinity_factor m ^ 2 / mol roughness, lgkH e_H nH, lgkH2O e_H2O, lgkOH e_OH nOH
// # parm number 1 2 3, 4 5 6, 7 8, 9 10 11
// 10 affinity = get(-99, 1) # retrieve number from memory
// 20
// 30 REM # specific area m2 / mol, surface roughness
// 40 sp_area = get(-99, 2) : roughness = get(-99, 3)
// 50
// 60 REM # temperature factor, gas constant
// 70 dif_temp = 1 / TK - 1 / 298 : R = 2.303 * 8.314e-3 : dT_R = dif_temp / R
// 80
// 90 REM # rate by H +
// 100 lgk_H = get(-99, 4) : e_H = get(-99, 5) : nH = get(-99, 6)
// 110 rate_H = 10 ^ (lgk_H - e_H * dT_R) * ACT("H+") ^ nH
// 120
// 130 REM # rate by hydrolysis
// 140 lgk_H2O = get(-99, 7) : e_H2O = get(-99, 8)
// 150 rate_H2O = 10 ^ (lgk_H2O - e_H2O * dT_R)
// 160
// 170 REM # rate by OH -
// 180 lgk_OH = get(-99, 9) : e_OH = get(-99, 10) : nOH = get(-99, 11)
// 190 rate_OH = 10 ^ (lgk_OH - e_OH * dT_R) * ACT("H+") ^ nOH
// 200
// 210 rate = rate_H + rate_H2O + rate_OH
// 220 area = sp_area * M0 * (M / M0) ^ 0.67
// 230
// 240 rate = area * roughness * rate * affinity
// 250 SAVE rate * TIME
// -end
}
break;
case tokrate_svd:
{
require(toklp, LINK);
char* min_name = strexpr(LINK);
require(tokrp, LINK);
if (parse_all) {
PhreeqcPtr->PHRQ_free(min_name);
n.UU.val = 1;
break;
}
std::string min_string = min_name;
PhreeqcPtr->PHRQ_free(min_name);
Utilities::str_tolower(min_string);
std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_svd.find(min_string);
if (it == PhreeqcPtr->rate_parameters_svd.end())
{
std::ostringstream oss;
oss << "SVD rate parameters not found for " << min_name << "\n";
snerr(oss.str().c_str());
}
if (it->second.size() != 31)
{
std::ostringstream oss;
oss << "RATE_SVD requires 31 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
snerr(oss.str().c_str());
}
// temperature factor, gas constant
double dif_temp = 1.0 / PhreeqcPtr->tk_x - 1.0 / 281.0;
double e_H = it->second[0];
double e_H2O = it->second[1];
double e_CO2 = it->second[2];
double e_OA = it->second[3];
double e_OH = it->second[4];
double BC = PhreeqcPtr->activity("Na+") + PhreeqcPtr->activity("K+") +
PhreeqcPtr->activity("Mg+2") + PhreeqcPtr->activity("Ca+2");
double aAl = PhreeqcPtr->activity("Al+3");
double aSi = PhreeqcPtr->activity("H4SiO4") + PhreeqcPtr->activity("SiO2");
double R = PhreeqcPtr->total("Organicmatter");
// rate by H +
double pkH = it->second[5];
double nH = it->second[6];
double yAl = it->second[7];
double CAl = it->second[8];
double xBC = it->second[9];
double CBC = it->second[10];
double pk_H = pkH - 3.0 + e_H * dif_temp;
CAl *= 1e-6;
CBC *= 1e-6;
double rate_H = pow(10.0, -pk_H) * pow(PhreeqcPtr->activity("H+"), nH) /
(pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC));
// rate by hydrolysis
double pkH2O = it->second[11];
yAl = it->second[12];
CAl = it->second[13];
xBC = it->second[14];
CBC = it->second[15];
double zSi = it->second[16];
double CSi = it->second[17];
CAl *= 1e-6;
CBC *= 1e-6;
CSi *= 1e-6;
double pk_H2O = pkH2O - 3.0 + e_H2O * dif_temp;
double rate_H2O = pow(10.0, -pk_H2O) / (pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi));
// rate by CO2
double pKCO2 = it->second[18];
double nCO2 = it->second[19];
double pk_CO2 = pKCO2 - 3.0 + e_CO2 * dif_temp;
double rate_CO2 = pow(10.0, -pk_CO2) * pow(PhreeqcPtr->saturation_ratio("CO2(g)"), nCO2);
// rate by Organic Acids
double pkOrg = it->second[20];
double nOrg = it->second[21];
double COrg = it->second[22];
COrg *= 1e-6;
double pk_Org = pkOrg - 3.0 + e_OA * dif_temp;
double rate_Org = pow(10.0, -pkOrg) * pow(R / (1 + R / COrg), nOrg);
// rate by OH-
double pkOH = it->second[23];
double wOH = it->second[24];
yAl = it->second[25];
CAl = it->second[26];
xBC = it->second[27];
CBC = it->second[28];
zSi = it->second[29];
CSi = it->second[30];
CAl *= 1e-6;
CBC *= 1e-6;
CSi *= 1e-6;
double pk_OH = pkOH - 3.0 + e_OH * dif_temp;
double rate_OH = pow(10.0, -pk_OH) * pow(PhreeqcPtr->activity("OH-"), wOH) /
(pow(1.0 + aAl / CAl, yAl) * pow(1.0 + BC / CBC, xBC) * pow(1.0 + aSi / CSi, zSi));
// sum rates
double rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH;
n.UU.val = rate;
// Sverdrup_rate
// # in KINETICS, define 34 parms:
// # affinity m ^ 2 / mol roughness, temperature_factors(TABLE 4) : e_H e_H2O e_CO2 e_OA e_OH, \
//# (TABLE 3): pkH nH yAl CAl xBC CBC, pKH2O yAl CAl xBC CBC zSi CSi, pKCO2 nCO2 pkOrg nOrg COrg, pkOH wOH yAl CAl xBC CBC zSi CSi
// 10 affinity = get(-99, 1)
// 20
// 30 REM # specific area m2 / mol, surface roughness
// 40 sp_area = get(-99, 2) : roughness = get(-99, 3)
// 50
// 60 REM # temperature factors
// 70 dif_temp = 1 / TK - 1 / 281
// 80 e_H = get(-99, 4) : e_H2O = get(-99, 5) : e_CO2 = get(-99, 6) : e_OA = get(-99, 7) : e_OH = get(-99, 8)
// 90
// 100 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2")
// 110 aAl = act("Al+3")
// 120 aSi = act("H4SiO4")
// 130 R = tot("OrganicMatter")
// 140
// 150 REM # rate by H +
// 160 pkH = get(-99, 9) : nH = get(-99, 10) : yAl = get(-99, 11) : CAl = get(-99, 12) : xBC = get(-99, 13) : CBC = get(-99, 14)
// 170 pk_H = pkH - 3 + e_H * dif_temp
// 180 CAl = CAl * 1e-6
// 190 CBC = CBC * 1e-6
// 200 rate_H = 10 ^ -pk_H * ACT("H+") ^ nH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC)
// 210
// 220 REM # rate by hydrolysis
// 230 pkH2O = get(-99, 15) : yAl = get(-99, 16) : CAl = get(-99, 17) : xBC = get(-99, 18) : CBC = get(-99, 19) : zSi = get(-99, 20) : CSi = get(-99, 21)
// 240 CAl = CAl * 1e-6
// 250 CBC = CBC * 1e-6
// 260 CSi = CSi * 1e-6
// 270 pk_H2O = pkH2O - 3 + e_H2O * dif_temp
// 280 rate_H2O = 10 ^ -pk_H2O / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi)
// 290
// 300 REM # rate by CO2
// 310 pKCO2 = get(-99, 22) : nCO2 = get(-99, 23)
// 320 pk_CO2 = pkCO2 - 3 + e_CO2 * dif_temp
// 330 rate_CO2 = 10 ^ -pk_CO2 * SR("CO2(g)") ^ nCO2
// 340
// 350 REM # rate by Organic Acids
// 360 pkOrg = get(-99, 24) : nOrg = get(-99, 25) : COrg = get(-99, 26)
// 370 COrg = COrg * 1e-6
// 380 pk_Org = pkOrg - 3 + e_OA * dif_temp
// 390 rate_Org = 10 ^ -pk_Org * (R / (1 + R / COrg)) ^ nOrg
// 400
// 410 REM # rate by OH -
// 420 pkOH = get(-99, 27) : wOH = get(-99, 28) : yAl = get(-99, 29) : CAl = get(-99, 30) : xBC = get(-99, 31) : CBC = get(-99, 32) : zSi = get(-99, 33) : CSi = get(-99, 34)
// 430 CAl = CAl * 1e-6
// 440 CBC = CBC * 1e-6
// 450 CSi = CSi * 1e-6
// 460 pk_OH = pkOH - 3 + e_OH * dif_temp
// 470 rate_OH = 10 ^ -pk_OH * ACT("OH-") ^ wOH / ((1 + aAl / CAl) ^ yAl * (1 + BC / CBC) ^ xBC * (1 + aSi / CSi) ^ zSi)# : print rate_OH
// 480
// 490 rate = rate_H + rate_H2O + rate_CO2 + rate_Org + rate_OH
// 500 area = sp_area * M0 * (M / M0) ^ 0.67
// 510
// 520 rate = roughness * area * rate * affinity
// 530 SAVE rate * TIME
// - end
}
break;
case tokrate_hermanska:
{
require(toklp, LINK);
char* min_name = strexpr(LINK);
require(tokrp, LINK);
if (parse_all) {
PhreeqcPtr->PHRQ_free(min_name);
n.UU.val = 1;
break;
}
std::string min_string = min_name;
PhreeqcPtr->PHRQ_free(min_name);
Utilities::str_tolower(min_string);
std::map<std::string, std::vector<double> >::const_iterator it = PhreeqcPtr->rate_parameters_hermanska.find(min_string);
if (it == PhreeqcPtr->rate_parameters_hermanska.end())
{
std::ostringstream oss;
oss << "Hermanska rate parameters not found for " << min_name << "\n";
snerr(oss.str().c_str());
}
if (it->second.size() != 11)
{
std::ostringstream oss;
oss << "RATE_HERMANSKA requires 11 rate parameters, " << it->second.size() << " were found for " << min_name << "\n";
snerr(oss.str().c_str());
}
// gas constant * Tk, act("H+")
double RT = 8.314e-3 * PhreeqcPtr->tk_x;
double aH = PhreeqcPtr->activity("H+");
// rate by H+
double lgk_H = it->second[0];
double Aa = it->second[1];
double e_H = it->second[2];
double nH = it->second[3];
double rate_H = Aa * exp(-e_H / RT) * pow(aH, nH);
// rate by hydrolysis
double rate_H2O = 0.0, lgk_H2O = it->second[4];
if (lgk_H2O)
{
double Ab = it->second[5];
double e_H2O = it->second[6];
rate_H2O = Ab * exp(-e_H2O / RT);
}
// rate by OH-
// 180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
// 190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH
double rate_OH = 0.0, lgk_OH = it->second[7];
if (lgk_OH)
{
double Ac = it->second[8];
double e_OH = it->second[9];
double nOH = it->second[10];
rate_OH = Ac * exp(-e_OH / RT) * pow(aH, nOH);
}
// sum rates
double rate = rate_H + rate_H2O + rate_OH;
n.UU.val = rate;
// Hermanska_rate
// # in KINETICS, define 14 parms:
// # parms affinity m ^ 2 / mol roughness, (TABLE 2) : (acid)logk25 Aa Ea na(neutral)logk25 Ab Eb(basic)logk25 Ac Ec nc
//# (Note that logk25 values are not used, they were transformed to A's.)
// 10 affinity = get(-99, 1) # retrieve number from memory
// 20
// 30 REM # specific area m2 / mol, surface roughness
// 40 sp_area = get(-99, 2) : roughness = get(-99, 3)
// 50
// 60 REM # gas constant * Tk, act("H+")
// 70 RT = 8.314e-3 * TK : aH = act("H+")
// 80
// 90 REM # rate by H +
// 100 lgk_H = get(-99, 4) : Aa = get(-99, 5) : e_H = get(-99, 6) : nH = get(-99, 7)
// 110 rate_H = Aa * exp(-e_H / RT) * aH ^ nH
// 120
// 130 REM # rate by hydrolysis
// 140 lgk_H2O = get(-99, 8) : Ab = get(-99, 9) : e_H2O = get(-99, 10)
// 150 rate_H2O = Ab * exp(-e_H2O / RT)
// 160
// 170 REM # rate by OH -
// 180 lgk_OH = get(-99, 11) : Ac = get(-99, 12) : e_OH = get(-99, 13) : nOH = get(-99, 14)
// 190 rate_OH = Ac * exp(-e_OH / RT) * aH ^ nOH
// 200
// 210 rate = rate_H + rate_H2O + rate_OH
// 220 area = sp_area * M0 * (M / M0) ^ 0.67
// 230
// 240 rate = area * roughness * rate * affinity
// 250 SAVE rate * TIME
// - end
}
break;
case tokmeang:
{
require(toklp, LINK);
char* min_name = strexpr(LINK);
require(tokrp, LINK);
if (parse_all) {
PhreeqcPtr->PHRQ_free(min_name);
n.UU.val = 1;
break;
}
std::string min_string = min_name;
PhreeqcPtr->PHRQ_free(min_name);
Utilities::str_tolower(min_string);
std::map<std::string, cxxNameDouble>::const_iterator it = PhreeqcPtr->mean_gammas.find(min_string);
if (it == PhreeqcPtr->mean_gammas.end() || it->second.size() == 0)
{
std::ostringstream oss;
oss << "No definition in MEAN_GAMMAS found for " << min_name << "\n";
snerr(oss.str().c_str());
}
double mg = 1.0;
double sum = 0.0;
cxxNameDouble::const_iterator it_nd = it->second.begin();
for (; it_nd != it->second.end(); it_nd++)
{
double g = PhreeqcPtr->activity_coefficient(it_nd->first.c_str());
mg *= pow(g, it_nd->second);
sum += it_nd->second;
}
mg = pow(mg, 1.0 / sum);
n.UU.val = mg;
}
break;
case tokpercent_error: case tokpercent_error:
{ {
n.UU.val = (parse_all) ? 1 : 100 * PhreeqcPtr->cb_x / PhreeqcPtr->total_ions_x; n.UU.val = (parse_all) ? 1 : 100 * PhreeqcPtr->cb_x / PhreeqcPtr->total_ions_x;
@ -3380,20 +3920,22 @@ factor(struct LOC_exec * LINK)
case toksetdiff_c: case toksetdiff_c:
{ {
double d; double d, d_v_d = 0;
require(toklp, LINK); require(toklp, LINK);
const char* str = stringfactor(STR1, LINK); const char* str = stringfactor(STR1, LINK);
require(tokcomma, LINK); require(tokcomma, LINK);
// double arugument
d = realexpr(LINK); d = realexpr(LINK);
if (LINK->t != NULL && LINK->t->kind == tokcomma)
{
LINK->t = LINK->t->next;
d_v_d = realexpr(LINK);
}
require(tokrp, LINK); require(tokrp, LINK);
n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d); n.UU.val = (parse_all) ? 1 : PhreeqcPtr->setdiff_c(str, d, d_v_d);
//PhreeqcPtr->PHRQ_free((void *) str);
} }
break; break;
@ -3556,6 +4098,202 @@ factor(struct LOC_exec * LINK)
} }
break; break;
case tokphase_equation:
case tokphase_equation_:
{
require(toklp, LINK);
std::string phase_name(stringfactor(STR1, LINK));
varrec* elts_varrec = NULL, * coef_varrec = NULL;
std::vector<std::pair<std::string, double> > stoichiometry;
/*
* Parse arguments
*/
require(tokcomma, LINK);
count_varrec = LINK->t->UU.vp;
if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
snerr(": Cannot find count variable");
/* return number of names of species */
LINK->t = LINK->t->next;
require(tokcomma, LINK);
elts_varrec = LINK->t->UU.vp;
if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
snerr(": Cannot find species string variable");
/* return coefficients of species */
LINK->t = LINK->t->next;
require(tokcomma, LINK);
coef_varrec = LINK->t->UU.vp;
if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
snerr(": Cannot find coefficient variable");
LINK->t = LINK->t->next;
require(tokrp, LINK);
free_dim_stringvar(elts_varrec);
PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
coef_varrec->UU.U0.arr = NULL;
/*
* Call subroutine
*/
std::string eq = PhreeqcPtr->phase_equation(phase_name, stoichiometry);
// put type as return value
n.stringval = true;
n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str());
/*
* fill in varrec structure
*/
size_t count = stoichiometry.size();
*count_varrec->UU.U0.val = (LDBLE)count;
/*
* malloc space
*/
elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
if (elts_varrec->UU.U1.sarr == NULL)
{
PhreeqcPtr->malloc_error();
#if !defined(R_SO)
exit(4);
#endif
}
coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
if (coef_varrec->UU.U0.arr == NULL)
{
PhreeqcPtr->malloc_error();
#if !defined(R_SO)
exit(4);
#endif
}
// first position not used
elts_varrec->UU.U1.sarr[0] = NULL;
coef_varrec->UU.U0.arr[0] = 0;
// set dims for Basic array
for (i = 0; i < maxdims; i++)
{
elts_varrec->dims[i] = 0;
coef_varrec->dims[i] = 0;
}
// set dims for first dimension and number of dims
elts_varrec->dims[0] = (long)(count + 1);
coef_varrec->dims[0] = (long)(count + 1);
elts_varrec->numdims = 1;
coef_varrec->numdims = 1;
// fill in arrays
i = 1;
for (std::vector<std::pair<std::string, double > >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
{
elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
coef_varrec->UU.U0.arr[i] = it->second;
i++;
}
}
break;
case tokspecies_equation:
case tokspecies_equation_:
{
require(toklp, LINK);
std::string species_name(stringfactor(STR1, LINK));
varrec* elts_varrec = NULL, * coef_varrec = NULL;
std::vector<std::pair<std::string, double> > stoichiometry;
/*
* Parse arguments
*/
require(tokcomma, LINK);
count_varrec = LINK->t->UU.vp;
if (LINK->t->kind != tokvar || count_varrec->stringvar != 0)
snerr(": Cannot find count variable");
/* return number of names of species */
LINK->t = LINK->t->next;
require(tokcomma, LINK);
elts_varrec = LINK->t->UU.vp;
if (LINK->t->kind != tokvar || elts_varrec->stringvar != 1)
snerr(": Cannot find species string variable");
/* return coefficients of species */
LINK->t = LINK->t->next;
require(tokcomma, LINK);
coef_varrec = LINK->t->UU.vp;
if (LINK->t->kind != tokvar || coef_varrec->stringvar != 0)
snerr(": Cannot find coefficient variable");
LINK->t = LINK->t->next;
require(tokrp, LINK);
free_dim_stringvar(elts_varrec);
PhreeqcPtr->free_check_null(coef_varrec->UU.U0.arr);
coef_varrec->UU.U0.arr = NULL;
/*
* Call subroutine
*/
std::string eq = PhreeqcPtr->species_equation(species_name, stoichiometry);
// put type as return value
n.stringval = true;
n.UU.sval = PhreeqcPtr->string_duplicate(eq.c_str());
/*
* fill in varrec structure
*/
size_t count = stoichiometry.size();
*count_varrec->UU.U0.val = (LDBLE)count;
/*
* malloc space
*/
elts_varrec->UU.U1.sarr = (char**)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(char*));
if (elts_varrec->UU.U1.sarr == NULL)
{
PhreeqcPtr->malloc_error();
#if !defined(R_SO)
exit(4);
#endif
}
coef_varrec->UU.U0.arr = (LDBLE*)PhreeqcPtr->PHRQ_malloc((count + 1) * sizeof(LDBLE));
if (coef_varrec->UU.U0.arr == NULL)
{
PhreeqcPtr->malloc_error();
#if !defined(R_SO)
exit(4);
#endif
}
// first position not used
elts_varrec->UU.U1.sarr[0] = NULL;
coef_varrec->UU.U0.arr[0] = 0;
// set dims for Basic array
for (i = 0; i < maxdims; i++)
{
elts_varrec->dims[i] = 0;
coef_varrec->dims[i] = 0;
}
// set dims for first dimension and number of dims
elts_varrec->dims[0] = (long)(count + 1);
coef_varrec->dims[0] = (long)(count + 1);
elts_varrec->numdims = 1;
coef_varrec->numdims = 1;
// fill in arrays
i = 1;
for (std::vector<std::pair<std::string, double > >::iterator it = stoichiometry.begin(); it != stoichiometry.end(); it++)
{
elts_varrec->UU.U1.sarr[i] = PhreeqcPtr->string_duplicate((it->first).c_str());
coef_varrec->UU.U0.arr[i] = it->second;
i++;
}
}
break;
case toksr: case toksr:
{ {
const char* str = stringfactor(STR1, LINK); const char* str = stringfactor(STR1, LINK);
@ -4004,6 +4742,8 @@ factor(struct LOC_exec * LINK)
case tokviscos: case tokviscos:
{ {
if (PhreeqcPtr->print_viscosity)
PhreeqcPtr->viscosity(nullptr);
n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos; n.UU.val = (parse_all) ? 1 : PhreeqcPtr->viscos;
} }
break; break;
@ -4879,6 +5619,40 @@ cmdput(struct LOC_exec *LINK)
} }
} }
void PBasic::
cmdput_(struct LOC_exec* LINK)
{
int j;
std::ostringstream oss;
/* get parentheses */
require(toklp, LINK);
/* get first argumen */
char* str = strexpr(LINK);
std::string s_value = str;
PhreeqcPtr->PHRQ_free(str);
for (;;)
{
if (LINK->t != NULL && LINK->t->kind == tokcomma)
{
LINK->t = LINK->t->next;
j = intexpr(LINK);
oss << j << ",";
}
else
{
/* get right parentheses */
require(tokrp, LINK);
break;
}
}
if (!parse_all)
{
PhreeqcPtr->save_strings[oss.str()] = s_value;
}
}
void PBasic:: void PBasic::
cmdchange_por(struct LOC_exec *LINK) cmdchange_por(struct LOC_exec *LINK)
{ {
@ -6118,6 +6892,10 @@ exec(void)
cmdput(&V); cmdput(&V);
break; break;
case tokput_:
cmdput_(&V);
break;
case tokchange_por: case tokchange_por:
cmdchange_por(&V); cmdchange_por(&V);
break; break;
@ -7452,6 +8230,7 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_p", PBasic::tokgas_p), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_p", PBasic::tokgas_p),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_vm", PBasic::tokgas_vm), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gas_vm", PBasic::tokgas_vm),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get", PBasic::tokget), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get", PBasic::tokget),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get$", PBasic::tokget_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get_por", PBasic::tokget_por), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("get_por", PBasic::tokget_por),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gfw", PBasic::tokgfw), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("gfw", PBasic::tokgfw),
#if defined (PHREEQ98) || defined (MULTICHART) #if defined (PHREEQ98) || defined (MULTICHART)
@ -7490,6 +8269,10 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad", PBasic::tokpad), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad", PBasic::tokpad),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad$", PBasic::tokpad_), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("pad$", PBasic::tokpad_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("parm", PBasic::tokparm), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("parm", PBasic::tokparm),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rate_pk", PBasic::tokrate_pk),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rate_svd", PBasic::tokrate_svd),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rate_hermanska", PBasic::tokrate_hermanska),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("meang", PBasic::tokmeang),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("percent_error", PBasic::tokpercent_error), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("percent_error", PBasic::tokpercent_error),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula", PBasic::tokphase_formula), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula", PBasic::tokphase_formula),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula$", PBasic::tokphase_formula_), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_formula$", PBasic::tokphase_formula_),
@ -7505,6 +8288,7 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("print", PBasic::tokprint), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("print", PBasic::tokprint),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("punch", PBasic::tokpunch), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("punch", PBasic::tokpunch),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("put", PBasic::tokput), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("put", PBasic::tokput),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("put$", PBasic::tokput_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("qbrn", PBasic::tokqbrn), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("qbrn", PBasic::tokqbrn),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rem", PBasic::tokrem), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rem", PBasic::tokrem),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rho", PBasic::tokrho), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("rho", PBasic::tokrho),
@ -7520,6 +8304,10 @@ const std::map<const std::string, PBasic::BASIC_TOKEN>::value_type temp_tokens[]
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("soln_vol", PBasic::toksoln_vol), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("soln_vol", PBasic::toksoln_vol),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula", PBasic::tokspecies_formula), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula", PBasic::tokspecies_formula),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula$", PBasic::tokspecies_formula_), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_formula$", PBasic::tokspecies_formula_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_equation", PBasic::tokphase_equation),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("phase_equation$", PBasic::tokphase_equation_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_equation", PBasic::tokspecies_equation),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("species_equation$", PBasic::tokspecies_equation_),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sr", PBasic::toksr), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("sr", PBasic::toksr),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("step_no", PBasic::tokstep_no), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("step_no", PBasic::tokstep_no),
std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_e$", PBasic::tokstr_e_), std::map<const std::string, PBasic::BASIC_TOKEN>::value_type("str_e$", PBasic::tokstr_e_),

11
src/phreeqcpp/PBasic.h
View File

@ -254,6 +254,7 @@ public:
tokgas_p, tokgas_p,
tokgas_vm, tokgas_vm,
tokget, tokget,
tokget_,
tokget_por, tokget_por,
tokgfw, tokgfw,
tokgraph_x, tokgraph_x,
@ -290,6 +291,10 @@ public:
tokpad_, tokpad_,
tokpad, tokpad,
tokparm, tokparm,
tokrate_pk,
tokrate_svd,
tokrate_hermanska,
tokmeang,
tokpercent_error, tokpercent_error,
tokphase_formula, tokphase_formula,
tokphase_formula_, tokphase_formula_,
@ -302,6 +307,7 @@ public:
tokprint, tokprint,
tokpunch, tokpunch,
tokput, tokput,
tokput_,
tokqbrn, tokqbrn,
tokrho, tokrho,
tokrho_0, tokrho_0,
@ -317,6 +323,10 @@ public:
toksoln_vol, toksoln_vol,
tokspecies_formula, tokspecies_formula,
tokspecies_formula_, tokspecies_formula_,
tokphase_equation,
tokphase_equation_,
tokspecies_equation,
tokspecies_equation_,
toksr, toksr,
tokstep_no, tokstep_no,
tokstr_e_, tokstr_e_,
@ -443,6 +453,7 @@ public:
void cmdrun(struct LOC_exec *LINK); void cmdrun(struct LOC_exec *LINK);
void cmdsave(struct LOC_exec *LINK); void cmdsave(struct LOC_exec *LINK);
void cmdput(struct LOC_exec *LINK); void cmdput(struct LOC_exec *LINK);
void cmdput_(struct LOC_exec* LINK);
void cmdchange_por(struct LOC_exec *LINK); void cmdchange_por(struct LOC_exec *LINK);
void cmdchange_surf(struct LOC_exec *LINK); void cmdchange_surf(struct LOC_exec *LINK);
void cmdbye(void); void cmdbye(void);

18
src/phreeqcpp/Phreeqc.cpp
View File

@ -583,7 +583,6 @@ void Phreeqc::init(void)
solution_pe_x = 0; solution_pe_x = 0;
mu_x = 0; mu_x = 0;
ah2o_x = 1.0; ah2o_x = 1.0;
density_x = 0;
total_h_x = 0; total_h_x = 0;
total_o_x = 0; total_o_x = 0;
cb_x = 0; cb_x = 0;
@ -898,6 +897,7 @@ void Phreeqc::init(void)
viscos = 0.0; viscos = 0.0;
viscos_0 = 0.0; viscos_0 = 0.0;
viscos_0_25 = 0.0; viscos_0_25 = 0.0;
density_x = 0.0;
rho_0 = 0.0; rho_0 = 0.0;
kappa_0 = 0.0; kappa_0 = 0.0;
p_sat = 0.0; p_sat = 0.0;
@ -1201,6 +1201,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
Rxn_kinetics_map = pSrc->Rxn_kinetics_map; Rxn_kinetics_map = pSrc->Rxn_kinetics_map;
use_kinetics_limiter = pSrc->use_kinetics_limiter; use_kinetics_limiter = pSrc->use_kinetics_limiter;
save_values = pSrc->save_values; save_values = pSrc->save_values;
save_strings = pSrc->save_strings;
save = pSrc->save; save = pSrc->save;
//class copier copy_solution; //class copier copy_solution;
//class copier copy_pp_assemblage; //class copier copy_pp_assemblage;
@ -1216,6 +1217,12 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
// Inverse not implemented // Inverse not implemented
//std::vector<class inverse> inverse; //std::vector<class inverse> inverse;
count_inverse = 0; count_inverse = 0;
/* rate parameters */
rate_parameters_pk = pSrc->rate_parameters_pk;
rate_parameters_svd = pSrc->rate_parameters_svd;
rate_parameters_hermanska = pSrc->rate_parameters_hermanska;
// Mean gammas
mean_gammas = pSrc->mean_gammas;
// Mix // Mix
Rxn_mix_map = pSrc->Rxn_mix_map; Rxn_mix_map = pSrc->Rxn_mix_map;
Dispersion_mix_map = pSrc->Dispersion_mix_map; Dispersion_mix_map = pSrc->Dispersion_mix_map;
@ -1714,7 +1721,11 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
viscos = pSrc->viscos; viscos = pSrc->viscos;
viscos_0 = pSrc->viscos_0; viscos_0 = pSrc->viscos_0;
viscos_0_25 = pSrc->viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C viscos_0_25 = pSrc->viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
cell_pore_volume = pSrc->cell_pore_volume;; density_x = pSrc->density_x;
solution_volume_x = pSrc->solution_volume_x;
solution_mass_x = pSrc->solution_mass_x;
kgw_kgs = pSrc->kgw_kgs;
cell_pore_volume = pSrc->cell_pore_volume;
cell_porosity = pSrc->cell_porosity; cell_porosity = pSrc->cell_porosity;
cell_volume = pSrc->cell_volume; cell_volume = pSrc->cell_volume;
cell_saturation = pSrc->cell_saturation; cell_saturation = pSrc->cell_saturation;
@ -1722,9 +1733,6 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
sys_tot = pSrc->sys_tot; sys_tot = pSrc->sys_tot;
// solution properties // solution properties
V_solutes = pSrc->V_solutes; V_solutes = pSrc->V_solutes;
viscos = pSrc->viscos;
viscos_0 = pSrc->viscos_0;
viscos_0_25 = pSrc->viscos_0_25;
rho_0 = pSrc->rho_0; rho_0 = pSrc->rho_0;
kappa_0 = pSrc->kappa_0; kappa_0 = pSrc->kappa_0;
p_sat = pSrc->p_sat; p_sat = pSrc->p_sat;

41
src/phreeqcpp/Phreeqc.h
View File

@ -93,13 +93,13 @@ public:
int basic_run(char* commands, void* lnbase, void* vbase, void* lpbase); int basic_run(char* commands, void* lnbase, void* vbase, void* lpbase);
void basic_free(void); void basic_free(void);
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
double basic_callback(double x1, double x2, char* str); double basic_callback(double x1, double x2, const char* str);
#else #else
double basic_callback(double x1, double x2, const char* str); double basic_callback(double x1, double x2, const char* str);
#endif #endif
void register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1); void register_basic_callback(double (*fcn)(double x1, double x2, const char* str, void* cookie), void* cookie1);
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l)); void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, size_t l));
#else #else
void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l)); void register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, const char* str, int l));
#endif #endif
@ -110,7 +110,7 @@ public:
LDBLE aqueous_vm(const char* species_name); LDBLE aqueous_vm(const char* species_name);
LDBLE phase_vm(const char* phase_name); LDBLE phase_vm(const char* phase_name);
LDBLE diff_c(const char* species_name); LDBLE diff_c(const char* species_name);
LDBLE setdiff_c(const char* species_name, double d); LDBLE setdiff_c(const char * species_name, double d, double d_v_d);
LDBLE flux_mcd(const char* species_name, int option); LDBLE flux_mcd(const char* species_name, int option);
LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw); LDBLE sa_declercq(double type, double sa, double d, double m, double m0, double gfw);
LDBLE calc_SC(void); LDBLE calc_SC(void);
@ -167,6 +167,8 @@ public:
std::string kinetics_formula(std::string kinetics_name, cxxNameDouble& stoichiometry); std::string kinetics_formula(std::string kinetics_name, cxxNameDouble& stoichiometry);
std::string phase_formula(std::string phase_name, cxxNameDouble& stoichiometry); std::string phase_formula(std::string phase_name, cxxNameDouble& stoichiometry);
std::string species_formula(std::string phase_name, cxxNameDouble& stoichiometry); std::string species_formula(std::string phase_name, cxxNameDouble& stoichiometry);
std::string phase_equation(std::string phase_name, std::vector<std::pair<std::string, double> >& stoichiometry);
std::string species_equation(std::string species_name, std::vector<std::pair<std::string, double> >& stoichiometry);
LDBLE list_ss(std::string ss_name, cxxNameDouble& composition); LDBLE list_ss(std::string ss_name, cxxNameDouble& composition);
int system_total_elements(void); int system_total_elements(void);
int system_total_si(void); int system_total_si(void);
@ -283,7 +285,7 @@ public:
int sum_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr1); int sum_diffuse_layer(cxxSurfaceCharge* surface_charge_ptr1);
int calc_all_donnan(void); int calc_all_donnan(void);
int calc_init_donnan(void); int calc_init_donnan(void);
LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, std::vector<LDBLE> &zcorr); LDBLE calc_psi_avg(cxxSurfaceCharge * charge_ptr, LDBLE surf_chrg_eq, LDBLE nDbl, LDBLE f_free, std::vector<LDBLE> &zcorr);
LDBLE g_function(LDBLE x_value); LDBLE g_function(LDBLE x_value);
LDBLE midpnt(LDBLE x1, LDBLE x2, int n); LDBLE midpnt(LDBLE x1, LDBLE x2, int n);
void polint(LDBLE* xa, LDBLE* ya, int n, LDBLE xv, LDBLE* yv, void polint(LDBLE* xa, LDBLE* ya, int n, LDBLE xv, LDBLE* yv,
@ -425,8 +427,6 @@ public:
int initial_gas_phases(int print); int initial_gas_phases(int print);
int initial_solutions(int print); int initial_solutions(int print);
int initial_solutions_poet(int sol_id);
int step_save_exch(int n_user); int step_save_exch(int n_user);
int step_save_surf(int n_user); int step_save_surf(int n_user);
int initial_surfaces(int print); int initial_surfaces(int print);
@ -558,6 +558,7 @@ public:
LDBLE calc_PR(std::vector<class phase*> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m); LDBLE calc_PR(std::vector<class phase*> phase_ptrs, LDBLE P, LDBLE TK, LDBLE V_m);
LDBLE calc_PR(); LDBLE calc_PR();
int calc_vm(LDBLE tc, LDBLE pa); int calc_vm(LDBLE tc, LDBLE pa);
LDBLE calc_vm0(const char *species_name, LDBLE tc, LDBLE pa, LDBLE mu);
int clear(void); int clear(void);
int convert_units(cxxSolution* solution_ptr); int convert_units(cxxSolution* solution_ptr);
class unknown* find_surface_charge_unknown(std::string& str_ptr, int plane); class unknown* find_surface_charge_unknown(std::string& str_ptr, int plane);
@ -696,6 +697,10 @@ public:
bool read_vector_ints(const char** cptr, std::vector<int>& v, int positive); bool read_vector_ints(const char** cptr, std::vector<int>& v, int positive);
bool read_vector_t_f(const char** ptr, std::vector<bool>& v); bool read_vector_t_f(const char** ptr, std::vector<bool>& v);
int read_master_species(void); int read_master_species(void);
int read_rate_parameters_pk(void);
int read_rate_parameters_svd(void);
int read_rate_parameters_hermanska(void);
int read_mean_gammas(void);
int read_mix(void); int read_mix(void);
int read_entity_mix(std::map<int, cxxMix>& mix_map); int read_entity_mix(std::map<int, cxxMix>& mix_map);
//int read_solution_mix(void); //int read_solution_mix(void);
@ -998,7 +1003,7 @@ public:
LDBLE new_Dw); LDBLE new_Dw);
int reformat_surf(const char* comp_name, LDBLE fraction, const char* new_comp_name, int reformat_surf(const char* comp_name, LDBLE fraction, const char* new_comp_name,
LDBLE new_Dw, int cell); LDBLE new_Dw, int cell);
LDBLE viscosity(void); LDBLE viscosity(cxxSurface *surf_ptr);
LDBLE calc_f_visc(const char *name); LDBLE calc_f_visc(const char *name);
LDBLE calc_vm_Cl(void); LDBLE calc_vm_Cl(void);
int multi_D(LDBLE DDt, int mobile_cell, int stagnant); int multi_D(LDBLE DDt, int mobile_cell, int stagnant);
@ -1157,6 +1162,7 @@ protected:
* Save * Save
*---------------------------------------------------------------------- */ *---------------------------------------------------------------------- */
std::map<std::string, double> save_values; std::map<std::string, double> save_values;
std::map<std::string, std::string> save_strings;
class save save; class save save;
/*---------------------------------------------------------------------- /*----------------------------------------------------------------------
@ -1184,7 +1190,16 @@ protected:
*---------------------------------------------------------------------- */ *---------------------------------------------------------------------- */
std::vector<class inverse> inverse; std::vector<class inverse> inverse;
int count_inverse; int count_inverse;
/*----------------------------------------------------------------------
* Rates
*---------------------------------------------------------------------- */
std::map<std::string, std::vector<double> > rate_parameters_pk;
std::map<std::string, std::vector<double> > rate_parameters_svd;
std::map<std::string, std::vector<double> > rate_parameters_hermanska;
/*----------------------------------------------------------------------
* Mean gammas
*---------------------------------------------------------------------- */
std::map<std::string, cxxNameDouble> mean_gammas;
/*---------------------------------------------------------------------- /*----------------------------------------------------------------------
* Mix * Mix
*---------------------------------------------------------------------- */ *---------------------------------------------------------------------- */
@ -1284,7 +1299,6 @@ protected:
LDBLE solution_pe_x; LDBLE solution_pe_x;
LDBLE mu_x; LDBLE mu_x;
LDBLE ah2o_x; LDBLE ah2o_x;
LDBLE density_x;
LDBLE total_h_x; LDBLE total_h_x;
LDBLE total_o_x; LDBLE total_o_x;
LDBLE cb_x; LDBLE cb_x;
@ -1519,6 +1533,7 @@ protected:
int iterations; int iterations;
int gamma_iterations; int gamma_iterations;
size_t density_iterations; size_t density_iterations;
LDBLE kgw_kgs;
int run_reactions_iterations; int run_reactions_iterations;
int overall_iterations; int overall_iterations;
@ -1624,6 +1639,9 @@ protected:
int print_viscosity; int print_viscosity;
LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C LDBLE viscos, viscos_0, viscos_0_25; // viscosity of the solution, of pure water, of pure water at 25 C
LDBLE density_x;
LDBLE solution_volume_x;
LDBLE solution_mass_x;
LDBLE cell_pore_volume; LDBLE cell_pore_volume;
LDBLE cell_porosity; LDBLE cell_porosity;
LDBLE cell_volume; LDBLE cell_volume;
@ -1651,7 +1669,7 @@ protected:
double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie); double (*basic_callback_ptr) (double x1, double x2, const char* str, void* cookie);
void* basic_callback_cookie; void* basic_callback_cookie;
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
double (*basic_fortran_callback_ptr) (double* x1, double* x2, char* str, size_t l); double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, size_t l);
#else #else
double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, int l); double (*basic_fortran_callback_ptr) (double* x1, double* x2, const char* str, int l);
#endif #endif
@ -1894,7 +1912,8 @@ namespace Utilities
for (it = b.begin(); it != b.end(); ++it) for (it = b.begin(); it != b.end(); ++it)
{ {
// Adding logic to dump only non-negative entities // Adding logic to dump only non-negative entities
if (it->second.Get_n_user() >= 0) //if (it->second.Get_n_user() >= 0)
if (it->first >= 0 && it->second.Get_n_user() >= 0)
{ {
it->second.dump_raw(s_oss, indent); it->second.dump_raw(s_oss, indent);
} }

8
src/phreeqcpp/PhreeqcKeywords/Keywords.cpp
View File

@ -130,6 +130,10 @@ std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure",
std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressures", Keywords::KEY_REACTION_PRESSURE), std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressures", Keywords::KEY_REACTION_PRESSURE),
std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure_raw", Keywords::KEY_REACTION_PRESSURE_RAW), std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure_raw", Keywords::KEY_REACTION_PRESSURE_RAW),
std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure_modify", Keywords::KEY_REACTION_PRESSURE_MODIFY), std::map<const std::string, Keywords::KEYWORDS>::value_type("reaction_pressure_modify", Keywords::KEY_REACTION_PRESSURE_MODIFY),
std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_pk", Keywords::KEY_RATE_PARAMETERS_PK),
std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_svd", Keywords::KEY_RATE_PARAMETERS_SVD),
std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_hermanska", Keywords::KEY_RATE_PARAMETERS_HERMANSKA),
std::map<const std::string, Keywords::KEYWORDS>::value_type("mean_gammas", Keywords::KEY_MEAN_GAMMAS),
std::map<const std::string, Keywords::KEYWORDS>::value_type("solution_mix", Keywords::KEY_SOLUTION_MIX), std::map<const std::string, Keywords::KEYWORDS>::value_type("solution_mix", Keywords::KEY_SOLUTION_MIX),
std::map<const std::string, Keywords::KEYWORDS>::value_type("mix_solution", Keywords::KEY_SOLUTION_MIX), std::map<const std::string, Keywords::KEYWORDS>::value_type("mix_solution", Keywords::KEY_SOLUTION_MIX),
std::map<const std::string, Keywords::KEYWORDS>::value_type("exchange_mix", Keywords::KEY_EXCHANGE_MIX), std::map<const std::string, Keywords::KEYWORDS>::value_type("exchange_mix", Keywords::KEY_EXCHANGE_MIX),
@ -221,6 +225,10 @@ std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTI
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE, "REACTION_PRESSURE"), std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE, "REACTION_PRESSURE"),
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE_RAW, "REACTION_PRESSURE_RAW"), std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE_RAW, "REACTION_PRESSURE_RAW"),
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE_MODIFY, "REACTION_PRESSURE_MODIFY"), std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTION_PRESSURE_MODIFY, "REACTION_PRESSURE_MODIFY"),
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_PK, "RATE_PARAMETERS_PK"),
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_SVD, "RATE_PARAMETERS_SVD"),
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_HERMANSKA, "RATE_PARAMETERS_HERMANSKA"),
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_MEAN_GAMMAS, "RATE_MEAN_GAMMAS"),
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SOLUTION_MIX, "SOLUTION_MIX"), std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SOLUTION_MIX, "SOLUTION_MIX"),
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_EXCHANGE_MIX, "EXCHANGE_MIX"), std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_EXCHANGE_MIX, "EXCHANGE_MIX"),
std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_PHASE_MIX, "GAS_PHASE_MIX"), std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_PHASE_MIX, "GAS_PHASE_MIX"),

4
src/phreeqcpp/PhreeqcKeywords/Keywords.h
View File

@ -76,6 +76,10 @@ public:
KEY_REACTION_PRESSURE, KEY_REACTION_PRESSURE,
KEY_REACTION_PRESSURE_RAW, KEY_REACTION_PRESSURE_RAW,
KEY_REACTION_PRESSURE_MODIFY, KEY_REACTION_PRESSURE_MODIFY,
KEY_RATE_PARAMETERS_PK,
KEY_RATE_PARAMETERS_SVD,
KEY_RATE_PARAMETERS_HERMANSKA,
KEY_MEAN_GAMMAS,
KEY_SOLUTION_MIX, KEY_SOLUTION_MIX,
KEY_EXCHANGE_MIX, KEY_EXCHANGE_MIX,
KEY_GAS_PHASE_MIX, KEY_GAS_PHASE_MIX,

4
src/phreeqcpp/Serializer.cxx
View File

@ -201,6 +201,10 @@ Serializer::Deserialize(Phreeqc &phreeqc_ref, Dictionary &dictionary, std::vecto
#if !defined(R_SO) #if !defined(R_SO)
std::cerr << "Unknown pack type in deserialize " << type << std::endl; std::cerr << "Unknown pack type in deserialize " << type << std::endl;
exit(4); exit(4);
#else
std::ostringstream oss;
oss << "Unknown pack type in deserialize " << type << std::endl;
phreeqc_ref.error_msg(oss.str().c_str(), STOP);
#endif #endif
break; break;
} }

15
src/phreeqcpp/Solution.cxx
View File

@ -2,18 +2,19 @@
// //
////////////////////////////////////////////////////////////////////// //////////////////////////////////////////////////////////////////////
#ifdef _DEBUG #ifdef _DEBUG
#pragma warning(disable : 4786) // disable truncation warning (Only used by debugger) #pragma warning( \
disable : 4786) // disable truncation warning (Only used by debugger)
#endif #endif
#include <set>
#include <cassert> // assert
#include <algorithm> // std::sort
#include "Utils.h" // define first
#include "Phreeqc.h"
#include "Solution.h" #include "Solution.h"
#include "Dictionary.h"
#include "Phreeqc.h"
#include "Utils.h" // define first
#include "cxxMix.h" #include "cxxMix.h"
#include "phqalloc.h" #include "phqalloc.h"
#include "Dictionary.h" #include <algorithm> // std::sort
#include <cassert> // assert
#include <set>
#if defined(PHREEQCI_GUI) #if defined(PHREEQCI_GUI)
#ifdef _DEBUG #ifdef _DEBUG

2
src/phreeqcpp/Solution.h
View File

@ -7,11 +7,11 @@
#include <vector> // std::vector #include <vector> // std::vector
#include <iostream> #include <iostream>
#include "NumKeyword.h" #include "NumKeyword.h"
#include "SolutionIsotope.h"
#include "NameDouble.h" #include "NameDouble.h"
#include "PHRQ_base.h" #include "PHRQ_base.h"
#include "PHRQ_io.h" #include "PHRQ_io.h"
#include "ISolution.h" #include "ISolution.h"
#include "SolutionIsotope.h"
class cxxMix; class cxxMix;
class cxxSolution:public cxxNumKeyword class cxxSolution:public cxxNumKeyword

34
src/phreeqcpp/Surface.cxx
View File

@ -36,9 +36,10 @@ cxxSurface::cxxSurface(PHRQ_io *io)
dl_type = NO_DL; dl_type = NO_DL;
sites_units = SITES_ABSOLUTE; sites_units = SITES_ABSOLUTE;
only_counter_ions = false; only_counter_ions = false;
correct_GC = false; correct_D = false;
thickness = 1e-8; thickness = 1e-8;
debye_lengths = 0.0; debye_lengths = 0.0;
calc_DDL_viscosity = false;
DDL_viscosity = 1.0; DDL_viscosity = 1.0;
DDL_limit = 0.8; DDL_limit = 0.8;
transport = false; transport = false;
@ -56,9 +57,10 @@ cxxNumKeyword(io)
dl_type = NO_DL; dl_type = NO_DL;
sites_units = SITES_ABSOLUTE; sites_units = SITES_ABSOLUTE;
only_counter_ions = false; only_counter_ions = false;
correct_GC = false; correct_D = false;
thickness = 1e-8; thickness = 1e-8;
debye_lengths = 0.0; debye_lengths = 0.0;
calc_DDL_viscosity = false;
DDL_viscosity = 1.0; DDL_viscosity = 1.0;
DDL_limit = 0.8; DDL_limit = 0.8;
transport = false; transport = false;
@ -130,7 +132,7 @@ cxxSurface::dump_raw(std::ostream & s_oss, unsigned int indent, int *n_out) cons
s_oss << indent1; s_oss << indent1;
s_oss << "-only_counter_ions " << this->only_counter_ions << "\n"; s_oss << "-only_counter_ions " << this->only_counter_ions << "\n";
s_oss << indent1; s_oss << indent1;
s_oss << "-correct_GC " << this->correct_GC << "\n"; s_oss << "-correct_D " << this->correct_D << "\n";
s_oss << indent1; s_oss << indent1;
s_oss << "-thickness " << this->thickness << "\n"; s_oss << "-thickness " << this->thickness << "\n";
s_oss << indent1; s_oss << indent1;
@ -193,7 +195,7 @@ cxxSurface::read_raw(CParser & parser, bool check)
this->Set_tidied(true); this->Set_tidied(true);
bool only_counter_ions_defined(false); bool only_counter_ions_defined(false);
//bool correct_GC_defined(false); //bool correct_D_defined(false);
bool thickness_defined(false); bool thickness_defined(false);
bool type_defined(false); bool type_defined(false);
bool dl_type_defined(false); bool dl_type_defined(false);
@ -395,7 +397,7 @@ cxxSurface::read_raw(CParser & parser, bool check)
case 11: // DDL_viscosity case 11: // DDL_viscosity
if (!(parser.get_iss() >> this->DDL_viscosity)) if (!(parser.get_iss() >> this->DDL_viscosity))
{ {
this->DDL_viscosity = 0.0; this->DDL_viscosity = 1.0;
parser.incr_input_error(); parser.incr_input_error();
parser.error_msg("Expected numeric value for DDL_viscosity.", parser.error_msg("Expected numeric value for DDL_viscosity.",
PHRQ_io::OT_CONTINUE); PHRQ_io::OT_CONTINUE);
@ -473,16 +475,16 @@ cxxSurface::read_raw(CParser & parser, bool check)
PHRQ_io::OT_CONTINUE); PHRQ_io::OT_CONTINUE);
} }
break; break;
case 19: // correct_GC case 19: // correct_D
if (!(parser.get_iss() >> this->correct_GC)) if (!(parser.get_iss() >> this->correct_D))
{ {
this->correct_GC = false; this->correct_D = false;
parser.incr_input_error(); parser.incr_input_error();
parser. parser.
error_msg("Expected boolean value for correct_GC.", error_msg("Expected boolean value for correct_D.",
PHRQ_io::OT_CONTINUE); PHRQ_io::OT_CONTINUE);
} }
//correct_GC_defined = true; //correct_D_defined = true;
break; break;
} }
if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
@ -498,11 +500,11 @@ cxxSurface::read_raw(CParser & parser, bool check)
error_msg("Only_counter_ions not defined for SURFACE_RAW input.", error_msg("Only_counter_ions not defined for SURFACE_RAW input.",
PHRQ_io::OT_CONTINUE); PHRQ_io::OT_CONTINUE);
} }
//if (correct_GC_defined == false) //if (correct_D_defined == false)
//{ //{
// parser.incr_input_error(); // parser.incr_input_error();
// parser. // parser.
// error_msg("correct_GC not defined for SURFACE_RAW input.", // error_msg("correct_D not defined for SURFACE_RAW input.",
// PHRQ_io::OT_CONTINUE); // PHRQ_io::OT_CONTINUE);
//} //}
if (thickness_defined == false) if (thickness_defined == false)
@ -582,7 +584,7 @@ cxxSurface::add(const cxxSurface & addee_in, LDBLE extensive)
if (this->surface_comps.size() == 0) if (this->surface_comps.size() == 0)
{ {
this->only_counter_ions = addee.only_counter_ions; this->only_counter_ions = addee.only_counter_ions;
this->correct_GC = addee.correct_GC; this->correct_D = addee.correct_D;
this->dl_type = addee.dl_type; this->dl_type = addee.dl_type;
this->type = addee.type; this->type = addee.type;
this->sites_units = addee.sites_units; this->sites_units = addee.sites_units;
@ -754,7 +756,7 @@ cxxSurface::Serialize(Dictionary & dictionary, std::vector < int >&ints,
doubles.push_back(this->debye_lengths); doubles.push_back(this->debye_lengths);
doubles.push_back(this->DDL_viscosity); doubles.push_back(this->DDL_viscosity);
doubles.push_back(this->DDL_limit); doubles.push_back(this->DDL_limit);
ints.push_back(this->correct_GC ? 1 : 0); ints.push_back(this->correct_D ? 1 : 0);
ints.push_back(this->transport ? 1 : 0); ints.push_back(this->transport ? 1 : 0);
this->totals.Serialize(dictionary, ints, doubles); this->totals.Serialize(dictionary, ints, doubles);
ints.push_back(this->solution_equilibria ? 1 : 0); ints.push_back(this->solution_equilibria ? 1 : 0);
@ -801,7 +803,7 @@ cxxSurface::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
this->debye_lengths = doubles[dd++]; this->debye_lengths = doubles[dd++];
this->DDL_viscosity = doubles[dd++]; this->DDL_viscosity = doubles[dd++];
this->DDL_limit = doubles[dd++]; this->DDL_limit = doubles[dd++];
this->correct_GC = (ints[ii++] != 0); this->correct_D = (ints[ii++] != 0);
this->transport = (ints[ii++] != 0); this->transport = (ints[ii++] != 0);
this->totals.Deserialize(dictionary, ints, doubles, ii, dd); this->totals.Deserialize(dictionary, ints, doubles, ii, dd);
this->solution_equilibria = (ints[ii++] != 0); this->solution_equilibria = (ints[ii++] != 0);
@ -830,6 +832,6 @@ const std::vector< std::string >::value_type temp_vopts[] = {
std::vector< std::string >::value_type("n_solution"), // 16 std::vector< std::string >::value_type("n_solution"), // 16
std::vector< std::string >::value_type("totals"), // 17 std::vector< std::string >::value_type("totals"), // 17
std::vector< std::string >::value_type("tidied"), // 18 std::vector< std::string >::value_type("tidied"), // 18
std::vector< std::string >::value_type("correct_gc") // 19 std::vector< std::string >::value_type("correct_d") // 19
}; };
const std::vector< std::string > cxxSurface::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]); const std::vector< std::string > cxxSurface::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);

9
src/phreeqcpp/Surface.h
View File

@ -67,10 +67,12 @@ public:
void Set_debye_lengths(LDBLE t) {debye_lengths = t;} void Set_debye_lengths(LDBLE t) {debye_lengths = t;}
LDBLE Get_DDL_viscosity(void) const {return DDL_viscosity;} LDBLE Get_DDL_viscosity(void) const {return DDL_viscosity;}
void Set_DDL_viscosity(LDBLE t) {DDL_viscosity = t;} void Set_DDL_viscosity(LDBLE t) {DDL_viscosity = t;}
void Calc_DDL_viscosity(bool tf) {calc_DDL_viscosity = tf;}
bool Get_calc_viscosity(void) const { return calc_DDL_viscosity; }
LDBLE Get_DDL_limit(void) const {return DDL_limit;} LDBLE Get_DDL_limit(void) const {return DDL_limit;}
void Set_DDL_limit(LDBLE t) {DDL_limit = t;} void Set_DDL_limit(LDBLE t) {DDL_limit = t;}
bool Get_correct_GC(void) const { return correct_GC; } bool Get_correct_D(void) const { return correct_D; }
void Set_correct_GC(bool tf) { correct_GC = tf; } void Set_correct_D(bool tf) { correct_D = tf; }
std::vector<LDBLE> Donnan_factors; std::vector<LDBLE> Donnan_factors;
bool Get_transport(void) const {return transport;} bool Get_transport(void) const {return transport;}
void Set_transport(bool tf) {transport = tf;} void Set_transport(bool tf) {transport = tf;}
@ -95,8 +97,9 @@ protected:
LDBLE thickness; LDBLE thickness;
LDBLE debye_lengths; LDBLE debye_lengths;
LDBLE DDL_viscosity; LDBLE DDL_viscosity;
bool calc_DDL_viscosity;
LDBLE DDL_limit; LDBLE DDL_limit;
bool correct_GC; bool correct_D;
bool transport; bool transport;
cxxNameDouble totals; cxxNameDouble totals;
bool solution_equilibria; bool solution_equilibria;

45
src/phreeqcpp/SurfaceCharge.cxx
View File

@ -36,6 +36,8 @@ PHRQ_base(io)
grams = 0.0; grams = 0.0;
charge_balance = 0.0; charge_balance = 0.0;
mass_water = 0.0; mass_water = 0.0;
DDL_viscosity = 0.0;
f_free = 0.0;
la_psi = 0.0; la_psi = 0.0;
capacitance[0] = 1.0; capacitance[0] = 1.0;
capacitance[1] = 5.0; capacitance[1] = 5.0;
@ -68,6 +70,7 @@ cxxSurfaceCharge::dump_xml(std::ostream & s_oss, unsigned int indent) const
charge_balance << "\"" << "\n"; charge_balance << "\"" << "\n";
s_oss << indent0 << "mass_water=\"" << this-> s_oss << indent0 << "mass_water=\"" << this->
mass_water << "\"" << "\n"; mass_water << "\"" << "\n";
s_oss << indent0 << "f_free=\"" << this->f_free << "\"" << "\n";
s_oss << indent0 << "la_psi=\"" << this->la_psi << "\"" << "\n"; s_oss << indent0 << "la_psi=\"" << this->la_psi << "\"" << "\n";
s_oss << indent0 << "capacitance=\"" << this-> s_oss << indent0 << "capacitance=\"" << this->
capacitance[0] << " " << this->capacitance[0] << "\"" << "\n"; capacitance[0] << " " << this->capacitance[0] << "\"" << "\n";
@ -98,6 +101,8 @@ cxxSurfaceCharge::dump_raw(std::ostream & s_oss, unsigned int indent) const
s_oss << indent0 << "-grams " << this->grams << "\n"; s_oss << indent0 << "-grams " << this->grams << "\n";
s_oss << indent0 << "-charge_balance " << this->charge_balance << "\n"; s_oss << indent0 << "-charge_balance " << this->charge_balance << "\n";
s_oss << indent0 << "-mass_water " << this->mass_water << "\n"; s_oss << indent0 << "-mass_water " << this->mass_water << "\n";
s_oss << indent0 << "-f_free " << this->f_free << "\n";
s_oss << indent0 << "-ddl_viscosity " << this->DDL_viscosity << "\n";
s_oss << indent0 << "-la_psi " << this->la_psi << "\n"; s_oss << indent0 << "-la_psi " << this->la_psi << "\n";
s_oss << indent0 << "-capacitance0 " << this->capacitance[0] << "\n"; s_oss << indent0 << "-capacitance0 " << this->capacitance[0] << "\n";
s_oss << indent0 << "-capacitance1 " << this->capacitance[1] << "\n"; s_oss << indent0 << "-capacitance1 " << this->capacitance[1] << "\n";
@ -155,6 +160,7 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check)
bool capacitance0_defined(false); bool capacitance0_defined(false);
bool capacitance1_defined(false); bool capacitance1_defined(false);
bool g_map_first(true); bool g_map_first(true);
bool DDL_viscosity_defined(false);
for (;;) for (;;)
{ {
@ -225,7 +231,6 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check)
mass_water_defined = true; mass_water_defined = true;
break; break;
case 5: // la_psi case 5: // la_psi
if (!(parser.get_iss() >> this->la_psi)) if (!(parser.get_iss() >> this->la_psi))
{ {
@ -366,10 +371,27 @@ cxxSurfaceCharge::read_raw(CParser & parser, bool check)
} }
} }
opt_save = 16; opt_save = 16;
break; break;
case 17: // f_free of water
if (!(parser.get_iss() >> this->f_free))
{
this->f_free = 0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for f_free of mass_water.",
PHRQ_io::OT_CONTINUE);
}
break;
case 18: // DDL_viscosity
if (!(parser.get_iss() >> this->DDL_viscosity))
{
this->DDL_viscosity = 1.0;
parser.incr_input_error();
parser.error_msg("Expected numeric value for DDL_viscosity.",
PHRQ_io::OT_CONTINUE);
}
DDL_viscosity_defined = true;
break;
} }
if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD) if (opt == CParser::OPT_EOF || opt == CParser::OPT_KEYWORD)
break; break;
@ -454,9 +476,11 @@ cxxSurfaceCharge::add(const cxxSurfaceCharge & addee, LDBLE extensive)
this->mass_water += addee.mass_water * extensive; this->mass_water += addee.mass_water * extensive;
this->la_psi = this->la_psi * f1 + addee.la_psi * f2; this->la_psi = this->la_psi * f1 + addee.la_psi * f2;
this->capacitance[0] = this->capacitance[0] =
this->capacitance[0] * f1 + this->capacitance[0] * f2; this->capacitance[0] * f1 + addee.capacitance[0] * f2;
this->capacitance[1] = this->capacitance[1] =
this->capacitance[1] * f1 + this->capacitance[1] * f2; this->capacitance[1] * f1 + addee.capacitance[1] * f2;
this->f_free = this->f_free * f1 + addee.f_free * f2;
this->DDL_viscosity = this->DDL_viscosity * f1 + addee.DDL_viscosity * f2;
this->diffuse_layer_totals.add_extensive(addee.diffuse_layer_totals, extensive); this->diffuse_layer_totals.add_extensive(addee.diffuse_layer_totals, extensive);
} }
@ -486,6 +510,8 @@ cxxSurfaceCharge::Serialize(Dictionary & dictionary, std::vector < int >&ints,
doubles.push_back(this->sigma1); doubles.push_back(this->sigma1);
doubles.push_back(this->sigma2); doubles.push_back(this->sigma2);
doubles.push_back(this->sigmaddl); doubles.push_back(this->sigmaddl);
doubles.push_back(this->f_free);
doubles.push_back(this->DDL_viscosity);
ints.push_back((int) this->g_map.size()); ints.push_back((int) this->g_map.size());
{ {
std::map<LDBLE, cxxSurfDL>::iterator it; std::map<LDBLE, cxxSurfDL>::iterator it;
@ -523,6 +549,8 @@ cxxSurfaceCharge::Deserialize(Dictionary & dictionary, std::vector < int >&ints,
this->sigma1 = doubles[dd++]; this->sigma1 = doubles[dd++];
this->sigma2 = doubles[dd++]; this->sigma2 = doubles[dd++];
this->sigmaddl = doubles[dd++]; this->sigmaddl = doubles[dd++];
this->f_free = doubles[dd++];
this->DDL_viscosity = doubles[dd++];
{ {
this->g_map.clear(); this->g_map.clear();
int count = ints[ii++]; int count = ints[ii++];
@ -581,6 +609,9 @@ const std::vector< std::string >::value_type temp_vopts[] = {
std::vector< std::string >::value_type("sigma2"), // 13 std::vector< std::string >::value_type("sigma2"), // 13
std::vector< std::string >::value_type("sigmaddl"), // 14 std::vector< std::string >::value_type("sigmaddl"), // 14
std::vector< std::string >::value_type("g_map"), // 15 std::vector< std::string >::value_type("g_map"), // 15
std::vector< std::string >::value_type("diffuse_layer_species") // 16 std::vector< std::string >::value_type("diffuse_layer_species"),// 16
std::vector< std::string >::value_type("f_free"), // 17
std::vector< std::string >::value_type("ddl_viscosity") // 18
}; };
const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]); const std::vector< std::string > cxxSurfaceCharge::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]);

6
src/phreeqcpp/SurfaceCharge.h
View File

@ -87,6 +87,10 @@ public:
void Set_charge_balance(LDBLE d) {this->charge_balance = d;} void Set_charge_balance(LDBLE d) {this->charge_balance = d;}
LDBLE Get_mass_water() const {return this->mass_water;} LDBLE Get_mass_water() const {return this->mass_water;}
void Set_mass_water(LDBLE d) {this->mass_water = d;} void Set_mass_water(LDBLE d) {this->mass_water = d;}
LDBLE Get_DDL_viscosity(void) const { return DDL_viscosity; }
void Set_DDL_viscosity(LDBLE t) { DDL_viscosity = t; }
LDBLE Get_f_free() const {return this->f_free;}
void Set_f_free(LDBLE d) {this->f_free = d;}
LDBLE Get_la_psi() const {return this->la_psi;} LDBLE Get_la_psi() const {return this->la_psi;}
void Set_la_psi(LDBLE d) {this->la_psi = d;} void Set_la_psi(LDBLE d) {this->la_psi = d;}
LDBLE Get_capacitance0() const {return this->capacitance[0];} LDBLE Get_capacitance0() const {return this->capacitance[0];}
@ -117,6 +121,8 @@ protected:
LDBLE grams; LDBLE grams;
LDBLE charge_balance; LDBLE charge_balance;
LDBLE mass_water; LDBLE mass_water;
LDBLE DDL_viscosity;
LDBLE f_free;
LDBLE la_psi; LDBLE la_psi;
LDBLE capacitance[2]; LDBLE capacitance[2];
cxxNameDouble diffuse_layer_totals; cxxNameDouble diffuse_layer_totals;

643
src/phreeqcpp/basicsubs.cpp
View File

@ -12,6 +12,16 @@
#include "Solution.h" #include "Solution.h"
#include "Parser.h" #include "Parser.h"
#if defined(_MSC_VER) && (_MSC_VER <= 1400) // VS2005
# define nullptr NULL
#endif
#if __cplusplus < 201103L // Check if C++ standard is pre-C++11
# ifndef nullptr
# define nullptr NULL
# endif
#endif
#if defined(PHREEQCI_GUI) #if defined(PHREEQCI_GUI)
#ifdef _DEBUG #ifdef _DEBUG
#define new DEBUG_NEW #define new DEBUG_NEW
@ -178,7 +188,6 @@ sa_declercq(double sa_type, double Sa, double d, double m, double m0, double gfw
error_msg(error_string, CONTINUE); error_msg(error_string, CONTINUE);
input_error++; input_error++;
return (MISSING); return (MISSING);
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -187,207 +196,81 @@ diff_c(const char* species_name)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
{ {
class species *s_ptr; class species *s_ptr;
LDBLE ka, l_z, Dw, ff, sqrt_mu; LDBLE Dw;
sqrt_mu = sqrt(mu_x);
s_ptr = s_search(species_name); s_ptr = s_search(species_name);
//LDBLE g;
//if (s_ptr != NULL /*&& s_ptr->in != FALSE && s_ptr->type < EMINUS*/)
//{
// g = s_ptr->dw;
// if (s_ptr->dw_t)
// g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
// g *= viscos_0_25 / viscos * tk_x / 298.15;
//}
//else
//{
// g = 0;
//}
//return (g);
if (s_ptr == NULL) if (s_ptr == NULL)
return(0); return(0);
if ((Dw = s_ptr->dw) == 0) if ((Dw = s_ptr->dw) == 0)
{
if (correct_Dw)
Dw = default_Dw;
else
return(0); return(0);
} if (correct_Dw)
if ((l_z = fabs(s_ptr->z)) == 0)
{ {
//l_z = 1; // only a 1st approximation for correct_Dw in electrical field calc_SC();
Dw = s_ptr->dw_corr;
} }
else else
{ {
if (s_ptr->dw_a2)
ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
else
ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75));
if (s_ptr->dw_a)
{
ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
//if (print_viscosity && s_ptr->dw_a_visc)
// ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc);
}
else
{
ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
}
Dw *= ff;
}
if (tk_x != 298.15 && s_ptr->dw_t) if (tk_x != 298.15 && s_ptr->dw_t)
Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
s_ptr->dw_corr = Dw; Dw *= viscos_0_25 / viscos_0;
return (Dw * viscos_0_25 / viscos_0);
} }
if (s_ptr->dw_a_v_dif && print_viscosity)
{
viscosity(nullptr);
Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif);
}
return Dw;
}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
LDBLE Phreeqc:: LDBLE Phreeqc::
setdiff_c(const char* species_name, double d) setdiff_c(const char *species_name, double d, double d_v_d)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
{ {
class species *s_ptr; class species *s_ptr;
LDBLE ka, l_z, Dw, ff, sqrt_mu; LDBLE Dw;
sqrt_mu = sqrt(mu_x);
s_ptr = s_search(species_name); s_ptr = s_search(species_name);
//LDBLE g;
//s_ptr = s_search(species_name);
//if (s_ptr != NULL)
//{
// s_ptr->dw = d;
// g = s_ptr->dw;
// if (s_ptr->dw_t)
// g *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
// g *= viscos_0_25 / viscos * tk_x / 298.15;;
//}
//else
//{
// g = 0;
//}
//return (g);
if (s_ptr == NULL) if (s_ptr == NULL)
return(0); return(0);
Dw = s_ptr->dw = d; Dw = s_ptr->dw = d;
if ((l_z = fabs(s_ptr->z)) == 0) s_ptr->dw_a_v_dif = d_v_d;
if (correct_Dw)
{ {
//l_z = 1; // only a 1st approximation for correct_Dw in electrical field calc_SC();
Dw = s_ptr->dw_corr;
} }
else else
{ {
if (s_ptr->dw_a2)
ka = DH_B * s_ptr->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
else
ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75));
if (s_ptr->dw_a)
{
ff = exp(-s_ptr->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
//if (print_viscosity && s_ptr->dw_a_visc)
// ff *= pow((viscos_0 / viscos), s_ptr->dw_a_visc);
}
else
{
ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
}
Dw *= ff;
}
if (tk_x != 298.15 && s_ptr->dw_t) if (tk_x != 298.15 && s_ptr->dw_t)
Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15); Dw *= exp(s_ptr->dw_t / tk_x - s_ptr->dw_t / 298.15);
s_ptr->dw_corr = Dw; Dw *= viscos_0_25 / viscos_0;
return (Dw * viscos_0_25 / viscos_0); }
if (d_v_d && print_viscosity)
{
viscosity(nullptr);
Dw *= pow(viscos_0 / viscos, s_ptr->dw_a_v_dif);
}
return Dw;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
LDBLE Phreeqc:: LDBLE Phreeqc::
calc_SC(void) calc_SC(void)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
{ {
//int i; class species *s_ptr;
//LDBLE lm, a, l_z, Dw, SC, ff;
//SC = 0;
# ifdef SKIP
for (i = 0; i < count_species_list; i++)
{
if (species_list[i].s->type == EX)
continue;
if (species_list[i].s->type == SURF)
continue;
if (i > 0
&& strcmp(species_list[i].s->name,
species_list[i - 1].s->name) == 0)
continue;
if (species_list[i].s == s_h2o)
continue;
if ((Dw = species_list[i].s->dw) == 0)
continue;
if ((l_z = fabs(species_list[i].s->z)) == 0)
continue;
lm = species_list[i].s->lm;
if (lm > -9)
{
ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z);
ff *= species_list[i].s->lg;
if (ff > 0) ff = 0;
a = under(lm + ff);
if (species_list[i].s->dw_t)
Dw *= exp(species_list[i].s->dw_t / tk_x - species_list[i].s->dw_t / 298.15); // the viscosity multiplier is done in SC
SC += a * l_z * l_z * Dw;
}
}
SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
/* correct for temperature dependency...
SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and
Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give:
SC_T = SC_298 * (viscos_298 / viscos_T)
*/
SC *= viscos_0_25 / viscos;
return (SC);
//# endif
for (i = 0; i < (int)this->s_x.size(); i++)
{
if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
continue;
if ((Dw = s_x[i]->dw) == 0)
continue;
if ((l_z = fabs(s_x[i]->z)) == 0)
continue;
lm = s_x[i]->lm;
if (lm > -9)
{
ff = (mu_x < .36 * l_z ? 0.6 / sqrt(l_z) : sqrt(mu_x) / l_z);
ff *= s_x[i]->lg;
if (ff > 0) ff = 0;
a = under(lm + ff);
if (s_x[i]->dw_t)
Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier is done in SC
SC += a * l_z * l_z * Dw;
}
}
SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
/* correct for temperature dependency...
SC_T = SC_298 * (Dw_T / T) * (298 / Dw_298) and
Dw_T = Dw_298 * (T / 298) * (viscos_298 / viscos_T) give:
SC_T = SC_298 * (viscos_298 / viscos_T)
*/
SC *= viscos_0_25 / viscos;
return (SC);
# endif
int i; int i;
LDBLE ka, l_z, Dw, ff, sqrt_mu; LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1;
sqrt_mu = sqrt(mu_x);
SC = 0; SC = 0;
sqrt_mu = sqrt(mu_x);
bool Falk = false;
s_ptr = s_search("H+");
if (s_ptr == NULL)
return(0);
else if (s_ptr->dw_a3 > 24) Falk = true;
//LDBLE ta1, ta2, ta3, ta4; //LDBLE ta1, ta2, ta3, ta4;
//for (i = 0; i < (int)this->s_x.size(); i++) //for (i = 0; i < (int)this->s_x.size(); i++)
//{ //{
@ -401,6 +284,11 @@ calc_SC(void)
// break; // break;
// } // }
//} //}
av = 0;
if (print_viscosity)
viscosity(nullptr);
if (!Falk)
{
for (i = 0; i < (int)this->s_x.size(); i++) for (i = 0; i < (int)this->s_x.size(); i++)
{ {
if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
@ -410,37 +298,13 @@ calc_SC(void)
if (correct_Dw) if (correct_Dw)
Dw = default_Dw; Dw = default_Dw;
else else
{
s_x[i]->dw_corr = 0;
continue; continue;
} }
}
if (s_x[i]->lm < min_dif_LM) if (s_x[i]->lm < min_dif_LM)
continue; continue;
if ((l_z = fabs(s_x[i]->z)) == 0)
{
//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
}
else
{
if (s_x[i]->dw_a2)
ka = DH_B * s_x[i]->dw_a2 * sqrt_mu / (1 + pow(mu_x, 0.75));
else
{
ka = DH_B * 4.73 * sqrt_mu / (1 + pow(mu_x, 0.75));
//ka = DH_B * ta1 * sqrt_mu / (1 + pow(mu_x, ta2));
//ka = DH_B * ta1 * sqrt_mu / (1 + mu_x / ta2);
}
if (s_x[i]->dw_a)
{
ff = exp(-s_x[i]->dw_a * DH_A * l_z * sqrt_mu / (1 + ka));
//if (print_viscosity && s_x[i]->dw_a_visc)
// ff *= pow((viscos_0 / viscos), s_x[i]->dw_a_visc);
}
else
{
ff = exp(-1.6 * DH_A * l_z * sqrt_mu / (1 + ka));
//ff = exp(-ta3 * DH_A * l_z * sqrt_mu / (1 + ka));
}
Dw *= ff;
}
if (tk_x != 298.15) if (tk_x != 298.15)
{ {
if (s_x[i]->dw_t) if (s_x[i]->dw_t)
@ -450,98 +314,217 @@ calc_SC(void)
// Dw *= exp(ta1 / tk_x - ta1 / 298.15); // Dw *= exp(ta1 / tk_x - ta1 / 298.15);
//} //}
} }
// correct for temperature dependent viscosity of pure water...
Dw *= viscos_0_25 / viscos_0;
s_x[i]->dw_corr = Dw; s_x[i]->dw_corr = Dw;
if ((l_z = fabs(s_x[i]->z)) == 0)
{
//l_z = 1; // only a 1st approximation for correct_Dw in electrical field
continue;
}
else
{
s_ptr = s_x[i];
if (print_viscosity)
{
a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1);
a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : s_ptr->dw_a_visc ? 1 : pow(mu_x, 0.75));
}
else
{
a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
av = 1.0;
a3 = (s_ptr->dw_a3 ? pow(mu_x, s_ptr->dw_a3) : pow(mu_x, 0.75));
}
ka = DH_B * a2 * sqrt_mu / (1 + a3);
ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka));
}
Dw *= ff;
if (correct_Dw)
s_x[i]->dw_corr = Dw;
s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
SC += s_x[i]->dw_t_SC; SC += s_x[i]->dw_t_SC;
} }
SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
/* correct for viscosity dependency...
SC_T = SC_298 * (viscos_298 / viscos_T)
*/
SC *= viscos_0_25 / viscos_0;
return (SC); return (SC);
} }
#ifdef SKIP else
/*Debye-Onsager according to Robinson and Stokes, 1954, JACS 75, 1991, {
but with sqrt charge multiplier for B2 and mu^ff dependent ka */ /* the phreeqc equation from Appelo, 2017, CCR 101, 102 with viscosity correction, e.g. for SO4-2 and its complexes:
LDBLE q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, Sum_m_dw, z_plus, z_min, t1, t2, Dw_SC; Dw dw_t a a2 visc -5< a3 <5
-dw 1.07e-9 236 0.7281 3.452 -0.1515 -3.043 # obsolete
or
Debye-Onsager with (1 + ka)^2 in the denominator,
for the individual ions according to their contribution to mu, with sqrt charge multiplier for B2 and
a in ka corrected by volume (or mu^a2, if a3 = -10), and * (viscos_0 / viscos)^av
Dw dw_t a a2 visc a3 = (0) or >5
-dw 1.03e-9 -14 4.03 0.8341 1.679 # Li+, ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5
*/
LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1, Dw_SC;
m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = Sum_m_dw = z_plus = z_min = 0; m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = z_plus = z_min = 0;
SC = 0; SC = 0;
LDBLE eps_c = eps_r; // Cl concentration corrected eps_r
// average z and Dw for transport numbers t1_0 and t2_0 at zero conc's, and q of the solution...
for (i = 0; i < (int)this->s_x.size(); i++) for (i = 0; i < (int)this->s_x.size(); i++)
{ {
if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
continue; continue;
if ((l_z = s_x[i]->z) == 0) if (s_x[i]->lm < min_dif_LM)
continue;
if ((lm = s_x[i]->lm) < -9)
continue; continue;
if ((Dw = s_x[i]->dw) == 0) if ((Dw = s_x[i]->dw) == 0)
Dw = 1e-9; {
if (s_x[i]->dw_t) if (correct_Dw)
Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity multiplier cancels in q... Dw = default_Dw; // or charge based...Dw = l_z > 0 ? 1.6e-9 / l_z : 2e-9 / -l_z;
else
{
s_x[i]->dw_corr = 0;
continue;
}
}
if (tk_x != 298.15 && s_x[i]->dw_t)
Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15);
Dw *= viscos_0_25 / viscos_0;
s_x[i]->dw_corr = Dw;
if ((l_z = s_x[i]->z) == 0)
continue;
if (l_z > 0) if (l_z > 0)
{ {
m_plus += s_x[i]->moles; m_plus += s_x[i]->moles;
t1 = s_x[i]->moles * l_z; a = s_x[i]->moles * l_z;
eq_plus += t1; eq_plus += a;
eq_dw_plus += t1 * Dw; eq_dw_plus += a * Dw;
Sum_m_dw += s_x[i]->moles * Dw;
} }
else else
{ {
m_min += s_x[i]->moles; m_min += s_x[i]->moles;
t1 = s_x[i]->moles * l_z; a = s_x[i]->moles * l_z;
eq_min -= t1; eq_min -= a;
eq_dw_min -= t1 * Dw; eq_dw_min -= a * Dw;
Sum_m_dw += s_x[i]->moles * Dw;
} }
} }
// Falkenhagen, q = (Sum(z1 * m1*Dw1) + Sum(z2 *m2*Dw2)) / ((Sum(m1*Dw1) + Sum(m2*Dw2))(av_z1 + av_z2)) // q = z1 * z2 / ((z2 * t1_0 + z1 * t2_0) * (z1 + z2));
// z1 = z_plus, z2 = z_min, t1_0 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min)
//a = (eq_plus - eq_min) / 2;
//eq_min += a;
//eq_plus -= a;
z_plus = eq_plus / m_plus; // |av_z1| z_plus = eq_plus / m_plus; // |av_z1|
z_min = eq_min / m_min; // |av_z2| z_min = eq_min / m_min; // |av_z2|
q = (eq_dw_plus + eq_dw_min) / (Sum_m_dw * (z_min + z_plus)); t1 = (eq_dw_plus / m_plus) / (eq_dw_plus / m_plus + eq_dw_min / m_min);
t1 = 1.60218e-19 * 1.60218e-19 / (6 * pi); q = 1 / ((t1 / z_plus + (1 - t1) / z_min) * (z_min + z_plus));
B1 = t1 / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * sqrt_q = sqrt(q);
q / (1 + sqrt(q)) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10)
t2 = viscos_0; // (1 - 0.5) * viscos_0 + 0.5 * viscos; // B1 = relaxtion, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka))
B2 = t1 * AVOGADRO / t2 * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4) a = 1.60218e-19 * 1.60218e-19 / (6 * pi);
B1 = a / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10)
B2 = a * AVOGADRO / viscos_0 * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
//B1 = a / (2 * 8.8542e-12 * eps_c * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min; // DH_B is per Angstrom (*1e10)
//B2 = a * AVOGADRO / viscos * DH_B * 1e17; // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
LDBLE mu_plus, mu_min, lz, ll_SC, v0;
// the + and - contributions to mu, assuming -2, -1, 1, 2 charge numbers...
mu_min = 3 * m_min * (z_min - 1) + m_min;
mu_plus = 3 * m_plus * (z_plus - 1) + m_plus;
Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0
t1 = calc_solution_volume();
ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw
Dw_SC = viscos_0_25 / t2 * 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298160.0);
for (i = 0; i < (int)this->s_x.size(); i++) for (i = 0; i < (int)this->s_x.size(); i++)
{ {
if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) if (s_x[i]->type != AQ && s_x[i]->type != HPLUS)
continue; continue;
if ((l_z = fabs(s_x[i]->z)) == 0) if ((lz = s_x[i]->z) == 0)
continue; continue;
if ((lm = s_x[i]->lm) < -9) if (s_x[i]->lm < min_dif_LM)
continue; continue;
if ((Dw = s_x[i]->dw) == 0) if ((Dw = s_x[i]->dw_corr) == 0)
Dw = 1e-9; continue;
l_z = fabs(lz);
Dw *= Dw_SC; a3 = s_x[i]->dw_a3;
if (s_x[i]->dw_t) if (a3 != 0 && a3 > -5.01 && a3 < 4.99)
Dw *= exp(s_x[i]->dw_t / tk_x - s_x[i]->dw_t / 298.15); // the viscosity factor is in Dw_SC {
a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5); // with the phreeqc equation...
ka = DH_B * a; s_ptr = s_x[i];
if (s_x[i]->dw_a2) a = (s_ptr->dw_a ? s_ptr->dw_a : 1.6);
ka *= pow((double)mu_x, s_x[i]->dw_a2); a2 = (s_ptr->dw_a2 ? s_ptr->dw_a2 : 4.73);
a3 = pow(mu_x, a3);
if (print_viscosity)
av = (s_ptr->dw_a_visc ? pow((viscos_0 / viscos), s_ptr->dw_a_visc) : 1);
else else
ka *= sqrt_mu; av = 1.0;
ka = DH_B * a2 * sqrt_mu / (1 + a3);
ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka));
// Falkenhagen... Dw *= ff;
//SC += under(lm) * l_z * l_z * (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * (1 - B1 * sqrt_mu / if (correct_Dw)
// ((1 + ka) * (1 + ka * sqrt(q) + ka * ka / 6))); s_x[i]->dw_corr = Dw;
s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw;
t1 = (Dw - (B1 * Dw + B2) * sqrt_mu / (1 + ka)); SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC;
//t1 = (Dw - (B1 * Dw + B2 * sqrt(l_z)) * sqrt_mu / (1 + ka)); }
//t1 = (Dw - (B1 * Dw + B2 * l_z * l_z) * sqrt_mu / (1 + ka)); else
if (t1 > 0) {
SC += under(lm) * l_z * l_z * t1; // Falkenhagen...
if (!a3) a3 = 10;
a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5);
a2 = (s_x[i]->dw_a2);// ? s_x[i]->dw_a2 : 0.5);
av = (s_x[i]->dw_a_visc);// ? s_x[i]->dw_a_visc : 0.8);
if (lz < -0.5/* && lz > -1.5*/)
{
// Mg and Ca give different numbers than H+, Li+, Na+ and K for anions...
t1 = (z_plus - 1);
//a -= a3 / 1000 * l_z * t1;
//a2 += a3 / 1000 * l_z * t1;
a -= 0.126 * l_z * t1;
a2 += 0.126 * l_z * t1;
//av += 0 * t1;
}
Dw *= Dw_SC * l_z;
if (!a2 || !strcmp(s_x[i]->name, "H+"))
t1 = 1;
else
{
v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0);
t1 = 1 + (s_x[i]->rxn_x.logk[vm_tc] - v0);
if (a2 && t1 > 0)
t1 = pow(t1, a2);
//t1 = (t1 <= a3 / 10 ? a3 / 10 : t1);
t1 = (t1 < 1 ? 1 : t1);
}
if (a3 >= 5)
// with the vm correction of a in ka..
ka = DH_B * a * t1 * sqrt_mu;
else
// with a mu^dw_a2 correction of a..
ka = DH_B * a * pow((double)mu_x, a2);
t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) *
(1 - B1 * sqrt_mu / ((1 + ka) * (1 + ka)));// +ka * ka / 6))); // S.cm2/eq / (kgw/L)
//t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) *
// (1 - B1 * sqrt_mu / ((1 + ka) *(1 + ka * sqrt_q + ka * ka / 6))); // S.cm2/eq / (kgw/L)
if (av)
t1 *= pow(viscos_0 / viscos, av);
if (correct_Dw)
s_x[i]->dw_corr *= t1 / Dw * pow(mass_water_aq_x / calc_solution_volume(), 2);
// fractional contribution in mu, and correct for charge imbalance
a2 = 2 / (eq_plus + eq_min);
a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2));
t1 *= s_x[i]->moles * l_z * l_z / a;
t1 *= ll_SC;
s_x[i]->dw_t_SC = t1 / (1e3 * Dw_SC);
SC += t1;
}
}
return SC;
}
} }
return (SC * 1e3);
#endif
/* VP: Density Start */ /* VP: Density Start */
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -622,11 +605,14 @@ calc_dens(void)
V_solutes += s_x[i]->moles * s_x[i]->logk[vm_tc]; V_solutes += s_x[i]->moles * s_x[i]->logk[vm_tc];
} }
/* If pure water then return rho_0 */ /* If pure water then return rho_0 */
if (M_T == 0) density_x = rho_0;
return rho_0; if (M_T > 0.0)
else {
return rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3); density_x = rho_0 * (1e3 + M_T / mass_water_aq_x) / (rho_0 * V_solutes / mass_water_aq_x + 1e3);
}
solution_mass_x = 1e-3*(M_T + s_h2o->moles * s_h2o->gfw);
solution_volume_x = solution_mass_x / density_x;
return density_x;
//M_T /= 1e3; //M_T /= 1e3;
//solution_mass = mass_water_aq_x + M_T; //solution_mass = mass_water_aq_x + M_T;
//V_solutes = M_T - rho_0 * V_solutes / 1e3; //V_solutes = M_T - rho_0 * V_solutes / 1e3;
@ -638,7 +624,7 @@ calc_dens(void)
} }
/* VP: Density End */ /* VP: Density End */
/* DP: Function for interval halving */ /* DP: Function for interval halving */
#ifdef NOT_USED
LDBLE Phreeqc:: LDBLE Phreeqc::
f_rho(LDBLE rho_old, void* cookie) f_rho(LDBLE rho_old, void* cookie)
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -656,7 +642,8 @@ f_rho(LDBLE rho_old, void* cookie)
rho = rho + pThis->rho_0; rho = rho + pThis->rho_0;
return (rho - rho_old); return (rho - rho_old);
} }
#endif
#ifdef original
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
LDBLE Phreeqc:: LDBLE Phreeqc::
calc_solution_volume(void) calc_solution_volume(void)
@ -687,7 +674,19 @@ calc_solution_volume(void)
LDBLE vol = 1e-3 * total_mass / rho; LDBLE vol = 1e-3 * total_mass / rho;
return (vol); return (vol);
} }
#endif
/* ---------------------------------------------------------------------- */
LDBLE Phreeqc::
calc_solution_volume(void)
/* ---------------------------------------------------------------------- */
{
/*
* Calculates solution volume based on sum of mass of element plus density
*/
LDBLE rho = calc_dens();
LDBLE vol = solution_volume_x;
return (vol);
}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
LDBLE Phreeqc:: LDBLE Phreeqc::
calc_logk_n(const char* name) calc_logk_n(const char* name)
@ -1190,6 +1189,29 @@ diff_layer_total(const char* total_name, const char* surface_name)
return (0); return (0);
} }
} }
else if (strcmp_nocase("viscos_ddl", total_name) == 0)
{
if (dl_type_x != cxxSurface::NO_DL)
{
cxxSurfaceCharge* charge_ptr = use.Get_surface_ptr()->Find_charge(x[j]->surface_charge);
if (charge_ptr->Get_mass_water() > 0)
{
cxxSurface * surf_ptr = use.Get_surface_ptr();
if (surf_ptr->Get_calc_viscosity())
{
viscosity(surf_ptr);
viscosity(nullptr);
return charge_ptr->Get_DDL_viscosity();
}
else
return charge_ptr->Get_DDL_viscosity() * viscos;
}
}
else
{
return (0);
}
}
/* /*
* find total moles of each element in diffuse layer... * find total moles of each element in diffuse layer...
*/ */
@ -1246,7 +1268,7 @@ calc_t_sc(const char* name)
calc_SC(); calc_SC();
if (!SC) if (!SC)
return (0); return (0);
LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0) * viscos_0_25 / viscos_0; LDBLE t = s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0);
return (t / SC); return (t / SC);
} }
return (0); return (0);
@ -1793,7 +1815,7 @@ pr_pressure(const char* phase_name)
class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE); class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
if (phase_ptr == phase_ptr_gas) if (phase_ptr == phase_ptr_gas)
{ {
if (gas_phase_ptr->Get_pr_in()) if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x)
{ {
return phase_ptr->pr_p; return phase_ptr->pr_p;
} }
@ -1841,7 +1863,7 @@ pr_phi(const char* phase_name)
class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE); class phase* phase_ptr_gas = phase_bsearch(gas_comp_ptr->Get_phase_name().c_str(), &j, FALSE);
if (phase_ptr == phase_ptr_gas) if (phase_ptr == phase_ptr_gas)
{ {
if (gas_phase_ptr->Get_pr_in()) if (gas_phase_ptr->Get_pr_in() && phase_ptr->moles_x)
return phase_ptr->pr_phi; return phase_ptr->pr_phi;
else else
return gas_comp_ptr->Get_phi(); return gas_comp_ptr->Get_phi();
@ -3028,6 +3050,109 @@ species_formula(std::string phase_name, cxxNameDouble & stoichiometry)
return (formula); return (formula);
} }
/* ---------------------------------------------------------------------- */
std::string Phreeqc::
phase_equation(std::string phase_name, std::vector<std::pair<std::string, double> >& stoichiometry)
/* ---------------------------------------------------------------------- */
{
/*
* Returns equation
* Also returns arrays of species and stoichiometry in stoichiometry
*/
stoichiometry.clear();
std::ostringstream eq, lhs, rhs;
int j = -1;
class phase* phase_ptr = phase_bsearch(phase_name.c_str(), &j, FALSE);
bool rhs_started = false;
bool lhs_started = false;
if (phase_ptr != NULL)
{
std::vector<rxn_token>::iterator it = phase_ptr->rxn.Get_tokens().begin();
for (; it->name != NULL; it++)
{
if (!lhs_started)
{
std::pair<std::string, double> item(phase_ptr->formula, it->coef);
stoichiometry.push_back(item);
}
else
{
std::pair<std::string, double> item(it->name, it->coef);
stoichiometry.push_back(item);
}
if (it->coef < 0.0)
{
if (lhs_started) lhs << "+ ";
if (it->coef != -1.0)
{
lhs << -it->coef;
}
lhs << it->name << " ";
lhs_started = true;
}
else if (it->coef > 0.0)
{
if (rhs_started) rhs << "+ ";
if (it->coef != 1.0)
{
rhs << it->coef;
}
rhs << it->name << " ";
rhs_started = true;
}
}
}
eq << lhs.str() << "= " << rhs.str();
return (eq.str());
}
/* ---------------------------------------------------------------------- */
std::string Phreeqc::
species_equation(std::string species_name, std::vector<std::pair<std::string, double> >& stoichiometry)
/* ---------------------------------------------------------------------- */
{
/*
* Returns equation
* Also returns arrays of species and stoichiometry in stoichiometry
*/
stoichiometry.clear();
std::ostringstream eq, lhs, rhs;;
class species* s_ptr = s_search(species_name.c_str());
bool rhs_started = false;
bool lhs_started = false;
if (s_ptr != NULL)
{
std::vector<rxn_token>::iterator it = s_ptr->rxn.Get_tokens().begin();
for ( ; it->name != NULL; it++)
{
std::pair<std::string, double> item(it->name, it->coef);
stoichiometry.push_back(item);
if (it->coef > 0.0)
{
if (lhs_started) lhs << "+ ";
if (it->coef != 1.0)
{
lhs << it->coef;
}
lhs << it->name << " ";
lhs_started = true;
}
else if (it->coef < 0.0)
{
if (rhs_started) rhs << "+ ";
if (it->coef != -1.0)
{
rhs << -it->coef;
}
rhs << it->name << " ";
rhs_started = true;
}
}
}
eq << lhs.str() << "= " << rhs.str();
return (eq.str());
}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int Phreeqc:: int Phreeqc::
system_total_elements(void) system_total_elements(void)
@ -4158,7 +4283,7 @@ basic_callback(double x1, double x2, const char* str)
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
double Phreeqc:: double Phreeqc::
basic_callback(double x1, double x2, char* str) basic_callback(double x1, double x2, const char * str)
#else #else
double Phreeqc:: double Phreeqc::
basic_callback(double x1, double x2, const char * str) basic_callback(double x1, double x2, const char * str)
@ -4169,7 +4294,7 @@ basic_callback(double x1, double x2, const char* str)
if (basic_callback_ptr != NULL) if (basic_callback_ptr != NULL)
{ {
return (*basic_callback_ptr) (x1, x2, (const char*)str, basic_callback_cookie); return (*basic_callback_ptr) (x1, x2, str, basic_callback_cookie);
} }
if (basic_fortran_callback_ptr != NULL) if (basic_fortran_callback_ptr != NULL)
{ {
@ -4190,7 +4315,7 @@ Phreeqc::register_basic_callback(double (*fcn)(double x1, double x2, const char*
} }
#ifdef IPHREEQC_NO_FORTRAN_MODULE #ifdef IPHREEQC_NO_FORTRAN_MODULE
void void
Phreeqc::register_fortran_basic_callback(double (*fcn)(double* x1, double* x2, char* str, size_t l)) Phreeqc::register_fortran_basic_callback(double ( *fcn)(double *x1, double *x2, const char *str, size_t l))
{ {
this->basic_fortran_callback_ptr = fcn; this->basic_fortran_callback_ptr = fcn;
} }

83
src/phreeqcpp/class_main.cpp
View File

@ -1,6 +1,8 @@
#ifndef NPP
#ifdef DOS #ifdef DOS
#include <windows.h> #include <windows.h>
#endif #endif
#endif
#include "Phreeqc.h" #include "Phreeqc.h"
#include "NameDouble.h" #include "NameDouble.h"
@ -122,12 +124,18 @@ main_method(int argc, char *argv[])
{ {
return errors; return errors;
} }
#ifdef NPP
#ifdef DOS
write_banner();
#endif
#else
#ifndef NO_UTF8_ENCODING #ifndef NO_UTF8_ENCODING
#ifdef DOS #ifdef DOS
SetConsoleOutputCP(CP_UTF8); SetConsoleOutputCP(CP_UTF8);
#endif #endif
write_banner(); write_banner();
#endif #endif
#endif
/* /*
* Initialize arrays * Initialize arrays
@ -214,11 +222,17 @@ main_method(int argc, char *argv[])
{ {
return errors; return errors;
} }
#ifdef NPP
#ifdef DOS
write_banner();
#endif
#else
#ifndef NO_UTF8_ENCODING #ifndef NO_UTF8_ENCODING
#ifdef DOS #ifdef DOS
SetConsoleOutputCP(CP_UTF8); SetConsoleOutputCP(CP_UTF8);
#endif #endif
write_banner(); write_banner();
#endif
#endif #endif
/* /*
@ -281,6 +295,64 @@ main_method(int argc, char *argv[])
return 0; return 0;
} }
#endif //TEST_COPY #endif //TEST_COPY
#ifdef NPP
/* ---------------------------------------------------------------------- */
int Phreeqc::
write_banner(void)
/* ---------------------------------------------------------------------- */
{
#ifdef TESTING
return OK;
#endif
#ifndef NO_UTF8_ENCODING
char buffer[80];
int len, indent;
screen_msg(
" ÛßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßÛ\n");
screen_msg(
" º º\n");
/* version */
#ifdef NPP
len = sprintf(buffer, "* PHREEQC-%s *", "3.8.0");
#else
len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@");
#endif
indent = (49 - len) / 2;
screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
49 - indent - len, ' '));
screen_msg(
" º º\n");
screen_msg(
" º A hydrogeochemical transport model º\n");
screen_msg(
" º º\n");
screen_msg(
" º by º\n");
screen_msg(
" º D.L. Parkhurst and C.A.J. Appelo º\n");
screen_msg(
" º º\n");
/* date */
#ifdef NPP
len = sprintf(buffer, "%s", "August 27, 2024, with bug-fixes and new items");
#else
len = sprintf(buffer, "%s", "@VER_DATE@");
#endif
indent = (49 - len) / 2;
screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer,
49 - indent - len, ' '));
screen_msg(
" ÛÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ\n\n");
#endif
return 0;
}
#else
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int Phreeqc:: int Phreeqc::
write_banner(void) write_banner(void)
@ -298,11 +370,7 @@ write_banner(void)
" ║ ║\n"); " ║ ║\n");
/* version */ /* version */
#ifdef NPP
len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.7.1");
#else
len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@"); len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@");
#endif
indent = (44 - len) / 2; indent = (44 - len) / 2;
screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer, screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
44 - indent - len, ' ')); 44 - indent - len, ' '));
@ -322,11 +390,7 @@ write_banner(void)
/* date */ /* date */
#ifdef NPP
len = snprintf(buffer, sizeof(buffer), "%s", "March 20, 2023");
#else
len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@"); len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@");
#endif
indent = (44 - len) / 2; indent = (44 - len) / 2;
screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer, screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer,
44 - indent - len, ' ')); 44 - indent - len, ' '));
@ -336,6 +400,7 @@ write_banner(void)
#endif #endif
return 0; return 0;
} }
#endif
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
int Phreeqc:: int Phreeqc::
@ -507,7 +572,7 @@ process_file_names(int argc, char *argv[], std::istream **db_cookie,
output_msg(sformatf(" Input file: %s\n", in_file.c_str())); output_msg(sformatf(" Input file: %s\n", in_file.c_str()));
output_msg(sformatf(" Output file: %s\n", out_file.c_str())); output_msg(sformatf(" Output file: %s\n", out_file.c_str()));
#ifdef NPP #ifdef NPP
output_msg(sformatf("Using PHREEQC: version 3.7.3, compiled March 20, 2023\n")); output_msg(sformatf("Using PHREEQC: version 3.8.2, compiled August 27, 2024, with bug-fixes and new items\n"));
#endif #endif
output_msg(sformatf("Database file: %s\n\n", token.c_str())); output_msg(sformatf("Database file: %s\n\n", token.c_str()));
#ifdef NPP #ifdef NPP

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