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base: max:115fe2f2720bbb749adccf969e8bfb367d107593
Branches Tags
max:mdl/addh2o
max:main
max:ml/selected-output
max:golem_subs
max:7-check-phreeqcmatrix-subset-or-removenan
max:2-refactor-cmake-installation-workflow
max:v0.4
max:v0.3
max:v0.2
max:v0.1
..
compare: max:953c752431d2b2758268083f407f943843efc7ad
Branches Tags
max:mdl/addh2o
max:main
max:ml/selected-output
max:golem_subs
max:7-check-phreeqcmatrix-subset-or-removenan
max:2-refactor-cmake-installation-workflow
max:v0.4
max:v0.3
max:v0.2
max:v0.1

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209 changed files with 31649 additions and 35362 deletions
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30
.github/subtrees.json vendored
View File

@ -1,30 +0,0 @@
[
{
"prefix": "src",
"repo": "usgs-coupled-subtrees/iphreeqc-src"
},
{
"prefix": "examples/c",
"repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c"
},
{
"prefix": "examples/com",
"repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com"
},
{
"prefix": "examples/fortran",
"repo": "usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran"
},
{
"prefix": "database",
"repo": "usgs-coupled-subtrees/phreeqc3-database"
},
{
"prefix": "phreeqc3-doc",
"repo": "usgs-coupled-subtrees/phreeqc3-doc"
},
{
"prefix": "phreeqc3-examples",
"repo": "usgs-coupled-subtrees/phreeqc3-examples"
}
]

7
.github/superprojects.json vendored
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@ -1,7 +0,0 @@
{
"usgs-coupled-subtrees/iphreeqc": {
"superprojects": [
"usgs-coupled-subtrees/webmod"
]
}
}

854
.github/workflows/cmake.yml vendored
View File

@ -1,296 +1,296 @@
# name: CMake
#
# on:
# push:
#
# pull_request:
# branches:
# - master
#
# schedule:
# - cron: '15 14 4,11,18,25 * *'
#
# workflow_dispatch:
#
# env:
# # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.)
# BUILD_TYPE: Release
# NAME: IPhreeqc
#
# jobs:
#
# init:
# runs-on: ubuntu-latest
# # Map step outputs to job outputs
# outputs:
# VER: ${{ steps.vars.outputs.VER }}
# REL: ${{ steps.vars.outputs.REL }}
# DATE: ${{ steps.vars.outputs.DATE }}
# DATE_RFC_3339: ${{ steps.vars.outputs.DATE_RFC_3339 }}
# steps:
# - name: Setup vars
# id: vars
# run: |
# echo VER=$(curl -sS https://raw.githubusercontent.com/usgs-coupled/phreeqc-version/main/next_ver.sh | sh) >> $GITHUB_OUTPUT
# echo REL=$(curl -sS https://raw.githubusercontent.com/usgs-coupled/phreeqc-version/main/rel.py | python3) >> $GITHUB_OUTPUT
# echo DATE=$(date "+%x") >> $GITHUB_OUTPUT
# echo DATE_RFC_3339=$(date --rfc-3339=date) >> $GITHUB_OUTPUT
#
#
# test:
# strategy:
# fail-fast: false
# matrix:
# os: [macos-latest, ubuntu-latest, windows-latest]
#
# runs-on: ${{ matrix.os }}
# env:
# BUILD_DIR: _ctest # set in ctest.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.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-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:
# runs-on: windows-latest
#
# steps:
# - name: Checkout phreeqc3-HTMLversion
# uses: actions/checkout@v4
# with:
# repository: usgs-coupled-subtrees/phreeqc3-HTMLversion
# ref: master
#
# - name: cache htmlhelp
# id: cache-htmlhelp
# uses: actions/cache@v4
# with:
# path: "C:/Program Files (x86)/HTML Help Workshop"
# key: ${{ runner.os }}-htmlhelp
#
# - name: install htmlhelp
# if: steps.cache-htmlhelp.outputs.cache-hit != 'true'
# timeout-minutes: 5
# run: |
# curl -L -O --max-time 120 http://web.archive.org/web/20160201063255/http://download.microsoft.com/download/0/A/9/0A939EF6-E31C-430F-A3DF-DFAE7960D564/htmlhelp.exe
# cmd /c start /wait .\htmlhelp.exe /q /c /t:$(Get-Location)\tmp
# $file = "$(Get-Location)\tmp\htmlhelp.inf"
# (Get-Content $file) | Foreach-Object { $_ `
# -replace '^BeginPrompt', ';;BeginPrompt' `
# -replace '^EndPrompt', ';;EndPrompt' `
# -replace '^49000=CustomLDID49000, 1', '49000=CustomLDID49000, 5' `
# -replace '^"hhupd.exe', ';;hhupd.exe' `
# -replace '^DefaultInstallDir="C:\\Program Files\\HTML Help Workshop"', 'DefaultInstallDir="%ProgramFiles%\\HTML Help Workshop"'
# } | Set-Content $file
# cmd /c start /wait .\tmp\setup.exe
# Remove-Item -Recurse -Force .\tmp
# Remove-Item -Recurse -Force .\htmlhelp.exe
# # the next line doesn't seem to work (supposed to set the path)
# # echo 'C:\Program Files (x86)\HTML Help Workshop' >> $GITHUB_PATH
#
# - name: compile chm
# shell: bash
# run: |
# pushd HTML
# bash fixup_html.bash
# popd
# # hhc returns 1 on success
# set +e
# 'C:\Program Files (x86)\HTML Help Workshop\hhc' phreeqc3.hhp | tee hhc.out
# status=${PIPESTATUS[0]}
# set -e
# if [ "$status" -eq 1 ]; then
# echo "[OK]"
# exit 0
# else
# echo "[FAILED]"
# exit 1
# fi
#
# - uses: actions/upload-artifact@v4
# with:
# name: chm
# path: ${{github.workspace}}/phreeqc3.chm
#
#
# R-CMD-check:
# needs: [init]
# runs-on: ${{ matrix.config.os }}
#
# name: ${{ matrix.config.os }} (${{ matrix.config.r }})
#
# strategy:
# fail-fast: false
# matrix:
# config:
# - {os: macos-latest, r: 'release'}
# - {os: windows-latest, r: 'release'}
# - {os: ubuntu-latest, r: 'devel', http-user-agent: 'release'}
# - {os: ubuntu-latest, r: 'release'}
# - {os: ubuntu-latest, r: 'oldrel-1'}
#
# steps:
# - uses: actions/checkout@v4
#
# - name: versioning
# run: ./jenkins-dist.sh -v ${{ needs.init.outputs.VER }} -r ${{ needs.init.outputs.REL }} -d ${{ needs.init.outputs.DATE }}
#
# - name: Setup R
# uses: r-lib/actions/setup-r@v2
# with:
# r-version: ${{ matrix.config.r }}
# http-user-agent: ${{ matrix.config.http-user-agent }}
# use-public-rspm: true
#
# - name: create source
# working-directory: R
# run: make VERSION=${{ needs.init.outputs.VER }} RELEASE_DATE=${{ needs.init.outputs.DATE_RFC_3339 }} source
#
# - name: Install dependencies
# uses: r-lib/actions/setup-r-dependencies@v2
# with:
# extra-packages: any::roxygen2, any::pkgbuild, any::rcmdcheck
# needs: roxygen2, pkgbuild, check
# working-directory: R/phreeqc
#
# - name: Display sessionInfo()
# run: sessionInfo()
# working-directory: R/phreeqc
# shell: Rscript {0}
#
# - name: roxygen2::roxygenise()
# run: roxygen2::roxygenise()
# working-directory: R/phreeqc
# shell: Rscript {0}
#
# - name: Check
# uses: r-lib/actions/check-r-package@v2
# with:
# working-directory: R/phreeqc
#
# - name: List files
# if: matrix.config.os == 'ubuntu-latest' && matrix.config.r == 'release'
# run: |
# pwd
# ls -lR
# find -name "*.tar.gz"
#
# - uses: actions/upload-artifact@v4
# if: matrix.config.os == 'ubuntu-latest' && matrix.config.r == 'release'
# with:
# name: cran
# path: ${{ github.workspace }}/R/phreeqc/check/phreeqc_*.tar.gz
name: CMake
on:
push:
pull_request:
branches:
- master
schedule:
- cron: '15 14 4,11,18,25 * *'
workflow_dispatch:
env:
# Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.)
BUILD_TYPE: Release
NAME: IPhreeqc
jobs:
init:
runs-on: ubuntu-latest
# Map step outputs to job outputs
outputs:
VER: ${{ steps.vars.outputs.VER }}
REL: ${{ steps.vars.outputs.REL }}
DATE: ${{ steps.vars.outputs.DATE }}
DATE_RFC_3339: ${{ steps.vars.outputs.DATE_RFC_3339 }}
steps:
- name: Setup vars
id: vars
run: |
echo VER=$(curl -sS https://raw.githubusercontent.com/usgs-coupled/phreeqc-version/main/next_ver.sh | sh) >> $GITHUB_OUTPUT
echo REL=$(curl -sS https://raw.githubusercontent.com/usgs-coupled/phreeqc-version/main/rel.py | python3) >> $GITHUB_OUTPUT
echo DATE=$(date "+%x") >> $GITHUB_OUTPUT
echo DATE_RFC_3339=$(date --rfc-3339=date) >> $GITHUB_OUTPUT
test:
strategy:
fail-fast: false
matrix:
os: [macos-latest, ubuntu-latest, windows-latest]
runs-on: ${{ matrix.os }}
env:
BUILD_DIR: _ctest # set in ctest.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.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-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:
runs-on: windows-latest
steps:
- name: Checkout phreeqc3-HTMLversion
uses: actions/checkout@v4
with:
repository: usgs-coupled-subtrees/phreeqc3-HTMLversion
ref: master
- name: cache htmlhelp
id: cache-htmlhelp
uses: actions/cache@v4
with:
path: "C:/Program Files (x86)/HTML Help Workshop"
key: ${{ runner.os }}-htmlhelp
- name: install htmlhelp
if: steps.cache-htmlhelp.outputs.cache-hit != 'true'
timeout-minutes: 5
run: |
curl -L -O --max-time 120 http://web.archive.org/web/20160201063255/http://download.microsoft.com/download/0/A/9/0A939EF6-E31C-430F-A3DF-DFAE7960D564/htmlhelp.exe
cmd /c start /wait .\htmlhelp.exe /q /c /t:$(Get-Location)\tmp
$file = "$(Get-Location)\tmp\htmlhelp.inf"
(Get-Content $file) | Foreach-Object { $_ `
-replace '^BeginPrompt', ';;BeginPrompt' `
-replace '^EndPrompt', ';;EndPrompt' `
-replace '^49000=CustomLDID49000, 1', '49000=CustomLDID49000, 5' `
-replace '^"hhupd.exe', ';;hhupd.exe' `
-replace '^DefaultInstallDir="C:\\Program Files\\HTML Help Workshop"', 'DefaultInstallDir="%ProgramFiles%\\HTML Help Workshop"'
} | Set-Content $file
cmd /c start /wait .\tmp\setup.exe
Remove-Item -Recurse -Force .\tmp
Remove-Item -Recurse -Force .\htmlhelp.exe
# the next line doesn't seem to work (supposed to set the path)
# echo 'C:\Program Files (x86)\HTML Help Workshop' >> $GITHUB_PATH
- name: compile chm
shell: bash
run: |
pushd HTML
bash fixup_html.bash
popd
# hhc returns 1 on success
set +e
'C:\Program Files (x86)\HTML Help Workshop\hhc' phreeqc3.hhp | tee hhc.out
status=${PIPESTATUS[0]}
set -e
if [ "$status" -eq 1 ]; then
echo "[OK]"
exit 0
else
echo "[FAILED]"
exit 1
fi
- uses: actions/upload-artifact@v4
with:
name: chm
path: ${{github.workspace}}/phreeqc3.chm
R-CMD-check:
needs: [init]
runs-on: ${{ matrix.config.os }}
name: ${{ matrix.config.os }} (${{ matrix.config.r }})
strategy:
fail-fast: false
matrix:
config:
- {os: macos-latest, r: 'release'}
- {os: windows-latest, r: 'release'}
- {os: ubuntu-latest, r: 'devel', http-user-agent: 'release'}
- {os: ubuntu-latest, r: 'release'}
- {os: ubuntu-latest, r: 'oldrel-1'}
steps:
- uses: actions/checkout@v4
- name: versioning
run: ./jenkins-dist.sh -v ${{ needs.init.outputs.VER }} -r ${{ needs.init.outputs.REL }} -d ${{ needs.init.outputs.DATE }}
- name: Setup R
uses: r-lib/actions/setup-r@v2
with:
r-version: ${{ matrix.config.r }}
http-user-agent: ${{ matrix.config.http-user-agent }}
use-public-rspm: true
- name: create source
working-directory: R
run: make VERSION=${{ needs.init.outputs.VER }} RELEASE_DATE=${{ needs.init.outputs.DATE_RFC_3339 }} source
- name: Install dependencies
uses: r-lib/actions/setup-r-dependencies@v2
with:
extra-packages: any::roxygen2, any::pkgbuild, any::rcmdcheck
needs: roxygen2, pkgbuild, check
working-directory: R/phreeqc
- name: Display sessionInfo()
run: sessionInfo()
working-directory: R/phreeqc
shell: Rscript {0}
- name: roxygen2::roxygenise()
run: roxygen2::roxygenise()
working-directory: R/phreeqc
shell: Rscript {0}
- name: Check
uses: r-lib/actions/check-r-package@v2
with:
working-directory: R/phreeqc
- name: List files
if: matrix.config.os == 'ubuntu-latest' && matrix.config.r == 'release'
run: |
pwd
ls -lR
find -name "*.tar.gz"
- uses: actions/upload-artifact@v4
if: matrix.config.os == 'ubuntu-latest' && matrix.config.r == 'release'
with:
name: cran
path: ${{ github.workspace }}/R/phreeqc/check/phreeqc_*.tar.gz
# r-build:
@ -373,140 +373,140 @@
# path: ${{github.workspace}}/R/valgrind.full.out
# distcheck:
# needs: [init, chm]
# runs-on: ubuntu-latest
# steps:
# - uses: actions/checkout@v4
#
# - uses: actions/download-artifact@v4
# with:
# name: chm
#
# - name: mv chm
# run: mv phreeqc3.chm doc/.
#
# - name: versioning
# run: ./jenkins-dist.sh -v ${{ needs.init.outputs.VER }} -r ${{ needs.init.outputs.REL }} -d ${{ needs.init.outputs.DATE }}
#
# - name: doxygen
# run: sudo apt-get install -y doxygen && cd doc && doxygen
#
# - name: autoreconf
# run: autoreconf -fvi
#
# - name: mkdir
# run: mkdir _build
#
# - name: configure
# working-directory: ${{github.workspace}}/_build
# run: ../configure --prefix=$(pwd)/INSTALL
#
# - name: make
# working-directory: ${{github.workspace}}/_build
# run: make -j2 distcheck
#
# - name: convert
# run: |
# sudo apt install -y dos2unix
# native="
# doc/Makefile \
# doc/examples/AccumulateLine.c \
# doc/examples/CreateIPhreeqc.c \
# doc/examples/F90ClearAccumulatedLines.f90 \
# doc/examples/F90CreateIPhreeqc.f90 \
# doc/examples/F90DestroyIPhreeqc.f90 \
# doc/examples/F90GetComponent.f90 \
# doc/examples/F90GetDumpStringLine.f90 \
# doc/examples/F90GetSelectedOutputValue.f90 \
# doc/examples/F90GetVersionString.f90 \
# doc/examples/GetComponent.c \
# doc/examples/GetDumpString.c \
# doc/examples/GetSelectedOutputValue.c \
# doc/examples/GetVersionString.c \
# doc/examples/IPhreeqc.cpp \
# doc/examples/Makefile \
# doc/examples/phreeqc.dat \
# src/CSelectedOutput.cpp \
# src/CSelectedOutput.hxx \
# src/CVar.hxx \
# src/Debug.h \
# src/ErrorReporter.hxx \
# src/IPhreeqc.cpp \
# src/IPhreeqc.f.inc \
# src/IPhreeqc.f90.inc \
# src/IPhreeqc.h \
# src/IPhreeqc.hpp \
# src/IPhreeqcCallbacks.h \
# src/IPhreeqcF.f \
# src/IPhreeqcLib.cpp \
# src/IPhreeqc_interface.F90 \
# src/IPhreeqc_interface_F.cpp \
# src/IPhreeqc_interface_F.h \
# src/Var.c \
# src/Var.h \
# src/Version.h \
# src/fimpl.h \
# src/fwrap.cpp \
# src/fwrap.h \
# src/fwrap1.cpp \
# src/fwrap2.cpp \
# src/fwrap3.cpp \
# src/fwrap4.cpp \
# src/fwrap5.cpp \
# src/fwrap6.cpp \
# src/fwrap7.cpp \
# src/fwrap8.cpp \
# src/pp_sys.cpp \
# src/thread.h \
# test/llnl.dat \
# test/phreeqc.dat \
# test2/Makefile \
# test2/wateq4f.dat \
# test5/Makefile \
# test5/phreeqc.dat \
# test5/test5.c \
# tests/main_fortran.cxx \
# tests/test_c.c \
# tests/test_cxx.cxx \
# tests/test_f90.F90 \
# unit/TestCVar.cpp \
# unit/TestCVar.h \
# unit/TestInterface.cpp \
# unit/TestInterface.h \
# unit/TestSelectedOutput.cpp \
# unit/TestSelectedOutput.h \
# unit/TestVar.cpp \
# unit/TestVar.h \
# unit/llnl.dat.old \
# unit/missing_e.dat \
# unit/phreeqc.dat.old \
# unit/unit.cpp"
# for f in ${native}; do
# unix2dos "${f}"
# done
#
# - name: dist-zip
# working-directory: ${{github.workspace}}/_build
# run: make dist-zip
#
# - name: copy
# run: cp doc/README IPhreeqc_ReadMe.txt
#
# - uses: actions/upload-artifact@v4
# with:
# name: readme
# path: ${{github.workspace}}/IPhreeqc_ReadMe.txt
#
# - uses: actions/upload-artifact@v4
# with:
# name: tarball
# path: ${{github.workspace}}/_build/*.tar.gz
#
# - uses: actions/upload-artifact@v4
# with:
# name: zipball
# path: ${{github.workspace}}/_build/*.zip
distcheck:
needs: [init, chm]
runs-on: ubuntu-latest
steps:
- uses: actions/checkout@v4
- uses: actions/download-artifact@v4
with:
name: chm
- name: mv chm
run: mv phreeqc3.chm doc/.
- name: versioning
run: ./jenkins-dist.sh -v ${{ needs.init.outputs.VER }} -r ${{ needs.init.outputs.REL }} -d ${{ needs.init.outputs.DATE }}
- name: doxygen
run: sudo apt-get install -y doxygen && cd doc && doxygen
- name: autoreconf
run: autoreconf -fvi
- name: mkdir
run: mkdir _build
- name: configure
working-directory: ${{github.workspace}}/_build
run: ../configure --prefix=$(pwd)/INSTALL
- name: make
working-directory: ${{github.workspace}}/_build
run: make -j2 distcheck
- name: convert
run: |
sudo apt install -y dos2unix
native="
doc/Makefile \
doc/examples/AccumulateLine.c \
doc/examples/CreateIPhreeqc.c \
doc/examples/F90ClearAccumulatedLines.f90 \
doc/examples/F90CreateIPhreeqc.f90 \
doc/examples/F90DestroyIPhreeqc.f90 \
doc/examples/F90GetComponent.f90 \
doc/examples/F90GetDumpStringLine.f90 \
doc/examples/F90GetSelectedOutputValue.f90 \
doc/examples/F90GetVersionString.f90 \
doc/examples/GetComponent.c \
doc/examples/GetDumpString.c \
doc/examples/GetSelectedOutputValue.c \
doc/examples/GetVersionString.c \
doc/examples/IPhreeqc.cpp \
doc/examples/Makefile \
doc/examples/phreeqc.dat \
src/CSelectedOutput.cpp \
src/CSelectedOutput.hxx \
src/CVar.hxx \
src/Debug.h \
src/ErrorReporter.hxx \
src/IPhreeqc.cpp \
src/IPhreeqc.f.inc \
src/IPhreeqc.f90.inc \
src/IPhreeqc.h \
src/IPhreeqc.hpp \
src/IPhreeqcCallbacks.h \
src/IPhreeqcF.f \
src/IPhreeqcLib.cpp \
src/IPhreeqc_interface.F90 \
src/IPhreeqc_interface_F.cpp \
src/IPhreeqc_interface_F.h \
src/Var.c \
src/Var.h \
src/Version.h \
src/fimpl.h \
src/fwrap.cpp \
src/fwrap.h \
src/fwrap1.cpp \
src/fwrap2.cpp \
src/fwrap3.cpp \
src/fwrap4.cpp \
src/fwrap5.cpp \
src/fwrap6.cpp \
src/fwrap7.cpp \
src/fwrap8.cpp \
src/pp_sys.cpp \
src/thread.h \
test/llnl.dat \
test/phreeqc.dat \
test2/Makefile \
test2/wateq4f.dat \
test5/Makefile \
test5/phreeqc.dat \
test5/test5.c \
tests/main_fortran.cxx \
tests/test_c.c \
tests/test_cxx.cxx \
tests/test_f90.F90 \
unit/TestCVar.cpp \
unit/TestCVar.h \
unit/TestInterface.cpp \
unit/TestInterface.h \
unit/TestSelectedOutput.cpp \
unit/TestSelectedOutput.h \
unit/TestVar.cpp \
unit/TestVar.h \
unit/llnl.dat.old \
unit/missing_e.dat \
unit/phreeqc.dat.old \
unit/unit.cpp"
for f in ${native}; do
unix2dos "${f}"
done
- name: dist-zip
working-directory: ${{github.workspace}}/_build
run: make dist-zip
- name: copy
run: cp doc/README IPhreeqc_ReadMe.txt
- uses: actions/upload-artifact@v4
with:
name: readme
path: ${{github.workspace}}/IPhreeqc_ReadMe.txt
- uses: actions/upload-artifact@v4
with:
name: tarball
path: ${{github.workspace}}/_build/*.tar.gz
- uses: actions/upload-artifact@v4
with:
name: zipball
path: ${{github.workspace}}/_build/*.zip
# build:
# needs: [init]

19
.github/workflows/lint-subtrees.yml vendored
View File

@ -1,19 +0,0 @@
name: Lint subtrees.json
on:
pull_request:
paths:
- '.github/subtrees.json'
workflow_call:
workflow_dispatch:
jobs:
lint-subtrees:
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

16
.github/workflows/lint-superprojects.yml vendored
View File

@ -1,16 +0,0 @@
name: Lint superprojects.json
on:
pull_request:
paths:
- '.github/superprojects.json'
workflow_call:
workflow_dispatch:
jobs:
lint-superprojects:
runs-on: ubuntu-latest
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

37
.github/workflows/subtree.yml vendored
View File

@ -1,37 +0,0 @@
name: Sync Subtrees
on:
push:
branches:
- master
workflow_dispatch:
inputs:
dryRun:
description: 'If true, don’t push any changes (for testing only).'
required: true
default: false
type: boolean
testMerge:
description: 'Run in test mode, pushing to a test branch.'
required: true
default: false
type: boolean
jobs:
sync-subtrees:
if: startsWith(github.repository, 'usgs-coupled-subtrees/')
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
steps:
- name: Run sync-subtrees-action
uses: usgs-coupled-subtrees/sync-subtrees-action@main
with:
dryRun: ${{ inputs.dryRun }}
testMerge: ${{ inputs.testMerge }}
repository_name: ${{ github.event.repository.name }}
default_branch: ${{ github.event.repository.default_branch }}
run_number: ${{ github.run_number }}
ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

18
.gitlab-ci.yml
View File

@ -6,7 +6,6 @@ before_script:
stages:
- test
- release
test:
stage: test
@ -21,20 +20,3 @@ test:
- _build/test_results.xml
reports:
junit: _build/test_results.xml
push:
stage: release
variables:
GITHUB_REPOSITORY: 'git@github.com:POET-Simulator/litephreeqc.git'
ORIGINAL_REPO_URL: 'https://git.gfz-potsdam.de/naaice/iphreeqc.git'
ORIGINAL_REPO_NAME: 'iphreeqc'
before_script:
- apt-get update -y && apt-get install -y git openssh-client
# I know that there is this file env variable in gitlab, but somehow it does not work for me (still complaining about white spaces ...)
# Therefore, the ssh key is stored as a base64 encoded string
- mkdir -p ~/.ssh && echo $GITHUB_SSH_PRIVATE_KEY | base64 -d > ~/.ssh/id_ed25519 && chmod 0600 ~/.ssh/id_ed25519
- ssh-keyscan github.com >> ~/.ssh/known_hosts
script:
- rm -rf $ORIGINAL_REPO_NAME.git
- git clone --mirror $ORIGINAL_REPO_URL "$ORIGINAL_REPO_NAME.git" && cd $ORIGINAL_REPO_NAME.git
- git push --mirror $GITHUB_REPOSITORY

194
CMakeLists.txt
View File

@ -2,28 +2,47 @@
cmake_minimum_required(VERSION 3.20)
project (
litephreeqc
IPhreeqc
VERSION 3.8.5
LANGUAGES CXX C
)
if (WIN32)
message(FATAL_ERROR "litephreeqc cannot be built on Windows systems.")
# check if this is the root project
if (CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME)
set(STANDALONE_BUILD 1)
else()
set(STANDALONE_BUILD 0)
endif()
# Set a default build type if none was specified
set(default_build_type "Release")
if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
if (STANDALONE_BUILD)
# Set a default build type if none was specified
set(default_build_type "Release")
if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
set(CMAKE_BUILD_TYPE "${default_build_type}" CACHE
STRING "Choose the type of build." FORCE)
# Set the possible values of build type for cmake-gui
set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS
"Debug" "Release" "MinSizeRel" "RelWithDebInfo")
endif()
endif()
# overide docdir on windows
if (WIN32 AND NOT CMAKE_INSTALL_DOCDIR)
set(CMAKE_INSTALL_DOCDIR "" CACHE PATH "documentation root (doc)")
set(CMAKE_INSTALL_DOCDIR "doc")
endif()
# set standard directory locations
include(GNUInstallDirs)
if (STANDALONE_BUILD AND MSVC)
option (IPHREEQC_STATIC_RUNTIME "Build with a static runtime" OFF)
if (IPHREEQC_STATIC_RUNTIME)
# compile with static runtime
set(CMAKE_MSVC_RUNTIME_LIBRARY "MultiThreaded$<$<CONFIG:Debug>:Debug>")
endif()
endif()
# Fortran
option (IPHREEQC_ENABLE_MODULE "Enable Fortran module" ON)
if (STANDALONE_BUILD)
@ -41,7 +60,22 @@ endif()
# compile Var.c as c++
set_source_files_properties(src/Var.c PROPERTIES LANGUAGE CXX)
add_library(IPhreeqc STATIC src/IPhreeqc.cpp)
if (STANDALONE_BUILD)
option(BUILD_SHARED_LIBS "Build Shared Libraries" OFF)
set(LIB_TYPE STATIC)
endif()
if (STANDALONE_BUILD)
if (MSVC)
option(BUILD_CLR_LIBS "Build CLR Libraries" OFF)
endif()
endif()
if (BUILD_SHARED_LIBS)
set(LIB_TYPE SHARED)
endif()
add_library(IPhreeqc ${LIB_TYPE} src/IPhreeqc.cpp)
target_sources(IPhreeqc
PRIVATE
@ -186,7 +220,7 @@ target_sources(IPhreeqc
src/phreeqcpp/UserPunch.cpp
src/phreeqcpp/UserPunch.h
src/phreeqcpp/utilities.cpp
src/phreeqcpp/litephreeqc_funcs.cpp
src/phreeqcpp/GFZ.cpp
src/thread.h
src/Var.c
src/Var.h
@ -195,10 +229,10 @@ target_sources(IPhreeqc
target_include_directories(IPhreeqc
PUBLIC
$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/src>
$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/src/phreeqcpp>
$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/src/phreeqcpp/common>
$<BUILD_INTERFACE:${PROJECT_SOURCE_DIR}/src/phreeqcpp/PhreeqcKeywords>
$<BUILD_INTERFACE:${IPhreeqc_SOURCE_DIR}/src>
$<BUILD_INTERFACE:${IPhreeqc_SOURCE_DIR}/src/phreeqcpp>
$<BUILD_INTERFACE:${IPhreeqc_SOURCE_DIR}/src/phreeqcpp/common>
$<BUILD_INTERFACE:${IPhreeqc_SOURCE_DIR}/src/phreeqcpp/PhreeqcKeywords>
$<INSTALL_INTERFACE:${CMAKE_INSTALL_INCLUDEDIR}>
)
@ -226,8 +260,36 @@ if (NOT IPHREEQC_ENABLE_MODULE)
)
endif()
# c++14
target_compile_features(IPhreeqc PUBLIC cxx_std_14)
if (${CMAKE_CXX_COMPILER_ID} STREQUAL MSVC)
target_compile_options(IPhreeqc PRIVATE /wd4251 /wd4275 /wd4793)
endif()
# Disable deprecation warnings for standard C and STL functions in VS2005
# and later
if (MSVC_VERSION EQUAL 1400 OR MSVC_VERSION GREATER 1400)
target_compile_definitions(IPhreeqc PUBLIC _CRT_SECURE_NO_DEPRECATE)
target_compile_definitions(IPhreeqc PUBLIC _SCL_SECURE_NO_WARNINGS)
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
# all builds can be installed to the same directory)
if (NOT CMAKE_DEBUG_POSTFIX)
set_target_properties(IPhreeqc PROPERTIES DEBUG_POSTFIX "d")
endif()
if (NOT CMAKE_MINSIZEREL_POSTFIX)
set_target_properties(IPhreeqc PROPERTIES MINSIZEREL_POSTFIX "msr")
endif()
if (NOT CMAKE_RELWITHDEBINFO_POSTFIX)
set_target_properties(IPhreeqc PROPERTIES RELWITHDEBINFO_POSTFIX "rwd")
endif()
set(IPhreeqc_Headers
${PROJECT_SOURCE_DIR}/src/IPhreeqc.h
@ -257,64 +319,100 @@ else()
)
endif()
# Setup references for /CLR
if (MSVC AND BUILD_SHARED_LIBS AND BUILD_CLR_LIBS)
if (MSVC_VERSION LESS 1600)
message(FATAL_ERROR "CLR options must be set manually for versions prior to Visual Studio 2010")
endif()
set_target_properties(IPhreeqc PROPERTIES VS_DOTNET_REFERENCES "System;System.Drawing;System.Windows.Forms;${CMAKE_CURRENT_SOURCE_DIR}/src/phreeqcpp/ZedGraph.dll")
set_target_properties(IPhreeqc PROPERTIES COMMON_LANGUAGE_RUNTIME "")
target_compile_definitions(IPhreeqc PRIVATE "MULTICHART")
endif()
set_target_properties(IPhreeqc PROPERTIES
VERSION "${IPhreeqc_VERSION}"
SOVERSION "${IPhreeqc_VERSION_MAJOR}"
)
# install
include(CMakePackageConfigHelpers)
if (STANDALONE_BUILD)
configure_package_config_file(IPhreeqcConfig.cmake.in
include(CMakePackageConfigHelpers)
configure_package_config_file(IPhreeqcConfig.cmake.in
${CMAKE_CURRENT_BINARY_DIR}/IPhreeqcConfig.cmake
INSTALL_DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/IPhreeqc
)
write_basic_package_version_file("IPhreeqcConfigVersion.cmake"
write_basic_package_version_file("IPhreeqcConfigVersion.cmake"
VERSION ${IPhreeqc_VERSION}
COMPATIBILITY SameMajorVersion
)
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/IPhreeqcConfig.cmake ${CMAKE_CURRENT_BINARY_DIR}/IPhreeqcConfigVersion.cmake
install(FILES ${CMAKE_CURRENT_BINARY_DIR}/IPhreeqcConfig.cmake ${CMAKE_CURRENT_BINARY_DIR}/IPhreeqcConfigVersion.cmake
DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/IPhreeqc
)
install(TARGETS IPhreeqc
install(TARGETS IPhreeqc
EXPORT IPhreeqcTargets
LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
)
install(EXPORT IPhreeqcTargets
install(EXPORT IPhreeqcTargets
FILE IPhreeqcTargets.cmake
NAMESPACE IPhreeqc::
DESTINATION ${CMAKE_INSTALL_LIBDIR}/cmake/IPhreeqc
)
install(FILES ${IPhreeqc_Headers} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
if (WIN32)
install(FILES ${IPhreeqc_Headers} DESTINATION ${CMAKE_INSTALL_INCLUDEDIR})
if (WIN32)
install(FILES ${IPhreeqc_SRC} DESTINATION src)
else()
else()
install(FILES ${IPhreeqc_SRC} DESTINATION ${CMAKE_INSTALL_DOCDIR}/src)
endif()
if (BUILD_CLR_LIBS)
endif()
if (BUILD_CLR_LIBS)
install(FILES "${PROJECT_SOURCE_DIR}/src/phreeqcpp/ZedGraph.dll" DESTINATION ${CMAKE_INSTALL_BINDIR})
endif()
endif()
if (BUILD_CLR_LIBS)
if (NOT BUILD_SHARED_LIBS)
message(FATAL_ERROR "BUILD_CLR_LIBS requires that BUILD_SHARED_LIBS be set")
endif()
if (IPHREEQC_STATIC_RUNTIME)
message(FATAL_ERROR "BUILD_CLR_LIBS and IPHREEQC_STATIC_RUNTIME are mutually exclusive")
endif()
# CLR files
target_sources(IPhreeqc
PRIVATE
src/phreeqcpp/ChartHandler.cpp
src/phreeqcpp/ChartHandler.h
src/phreeqcpp/ChartObject.cpp
src/phreeqcpp/ChartObject.h
src/phreeqcpp/CurveObject.cpp
src/phreeqcpp/CurveObject.h
)
endif()
include (CTest)
# add_subdirectory(database)
# add_subdirectory(doc)
# add_subdirectory(examples)
if (STANDALONE_BUILD)
if (BUILD_TESTING)
add_subdirectory(database)
add_subdirectory(doc)
add_subdirectory(examples)
if (BUILD_TESTING)
add_subdirectory(tests)
endif()
endif()
if (BUILD_TESTING) # may need to add MSVC version check
if (BUILD_TESTING) # may need to add MSVC version check
include(FetchContent)
# Avoid warning about DOWNLOAD_EXTRACT_TIMESTAMP in CMake 3.24:
@ -324,14 +422,41 @@ if (BUILD_TESTING) # may need to add MSVC version check
FetchContent_Declare(
googletest
GIT_REPOSITORY https://github.com/google/googletest.git
GIT_TAG v1.17.0
URL https://github.com/google/googletest/archive/release-1.12.1.tar.gz
)
mark_as_advanced(
FETCHCONTENT_BASE_DIR
FETCHCONTENT_FULLY_DISCONNECTED
FETCHCONTENT_QUIET
FETCHCONTENT_SOURCE_DIR_GOOGLETEST
FETCHCONTENT_UPDATES_DISCONNECTED
FETCHCONTENT_UPDATES_DISCONNECTED_GOOGLETEST
)
# Prevent GoogleTest from overriding our compiler/linker options
# when building with Visual Studio
set(gtest_force_shared_crt ON CACHE BOOL "" FORCE)
set(BUILD_GTEST ON CACHE BOOL "" FORCE)
set(BUILD_GMOCK ON CACHE BOOL "" FORCE)
set(INSTALL_GTEST OFF CACHE BOOL "" FORCE)
set(INSTALL_GMOCK OFF CACHE BOOL "" FORCE)
mark_as_advanced(
BUILD_GTEST
BUILD_GMOCK
INSTALL_GTEST
INSTALL_GMOCK
gmock_build_tests
gtest_build_tests
gtest_build_samples
gtest_disable_pthreads
gtest_force_shared_crt
gtest_hide_internal_symbols
)
FetchContent_MakeAvailable(googletest)
if (NOT googletest_POPULATED)
# Always build googletest static
@ -342,9 +467,10 @@ if (BUILD_TESTING) # may need to add MSVC version check
endif()
add_subdirectory(gtest)
endif()
endif()
add_subdirectory(litephreeqc)
add_subdirectory(poet)
# get_cmake_property(_variableNames VARIABLES)
# list (SORT _variableNames)

2
IPhreeqc.makefile
View File

@ -42,7 +42,7 @@ ReleaseDll_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
# Implicitly linked object files...
# Implictly linked object files...
DebugDll_Implicitly_Linked_Objects=
DebugDll_Implicitly_Linked_Objects=
Debug_Implicitly_Linked_Objects=

2
R/CITATION
View File

@ -32,7 +32,7 @@ citEntry(entry="Article",
journal = "Computers & Geosciences",
volume = "37",
pages = "1653-1663",
url = "https://dx.doi.org/10.1016/j.cageo.2011.02.005",
url = "http://dx.doi.org/10.1016/j.cageo.2011.02.005",
textVersion =
paste("Charlton, S.R., and Parkhurst, D.L, 2011, Modules based ",

32
R/DESCRIPTION.in
View File

@ -4,35 +4,9 @@ Version: @VERSION@
License: GPL-3
NeedsCompilation: yes
Depends: R (>= 3.5.0)
Authors@R:
c(person(given = "S.R.",
family = "Charlton",
role = c("aut", "cre"),
email = "charlton@usgs.gov"),
person(given = "D.L.",
family = "Parkhurst",
role = "aut"),
person(given = "C.A.J.",
family = "Appelo",
role = "aut"),
person(given = c("with", "contributions", "from", "D.", "Gillespie", "for", "Chipmunk"),
family = "BASIC",
role = "aut"),
person(given = "S.D.",
family = "Cohen",
role = "aut"),
person(given = "A.C.",
family = "Hindmarsh",
role = "aut"),
person(given = "R.",
family = "Serban",
role = "aut"),
person(given = "D.",
family = "Shumaker",
role = "aut"),
person(given = c("A.G.", "Taylor", "for"),
family = "CVODE/SUNDIALS",
role = "aut"))
Author: S.R. Charlton [aut, cre], D.L. Parkhurst [aut], and C.A.J. Appelo [aut], with contributions
from D. Gillespie [ctb] for Chipmunk BASIC and S.D. Cohen [ctb], A.C. Hindmarsh [ctb],
R. Serban [ctb], D. Shumaker [ctb], and A.G. Taylor [ctb] for CVODE/SUNDIALS
URL: https://www.usgs.gov/software/phreeqc-version-3
Description: A geochemical modeling program developed by the US Geological
Survey that is designed to perform a wide variety of aqueous geochemical

3
R/Makefile
View File

@ -42,7 +42,6 @@ DBS = \
phreeqc.ascii \
pitzer.ascii \
sit.ascii \
stimela.ascii \
Tipping_Hurley.ascii \
wateq4f.ascii
@ -886,7 +885,7 @@ $(IDEST):
$(DEST):
mkdir $(DEST)
# Force directory creation every time make is executed
# Force directory creation everytime make is executed
# see https://www.cmcrossroads.com/article/making-directories-gnu-make
$(shell mkdir -p $(TOPDIR)/R)

1
R/build-databases.R
View File

@ -25,7 +25,6 @@ phreeqc_rates.dat <- scan("phreeqc_rates.ascii",
PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n")
pitzer.dat <- scan("pitzer.ascii", what="", sep="\n")
sit.dat <- scan("sit.ascii", what="", sep="\n")
stimela.dat <- scan("stimela.ascii", what="", sep="\n")
Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n")
phreeqc.dat <- scan("phreeqc.ascii", what="", sep="\n")
wateq4f.dat <- scan("wateq4f.ascii", what="", sep="\n")

89
R/phreeqc.R.in
View File

@ -32,7 +32,7 @@
##' # plot the results
##' attach(so$n1)
##' title <- "Gypsum-Anhydrite Stability"
##' xlabel <- "Temperature, in degrees celsius"
##' xlabel <- "Temperature, in degrees celcius"
##' ylabel <- "Saturation index"
##' plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel,
##' col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0))
@ -338,7 +338,7 @@ function() {
##' @useDynLib phreeqc, .registration = TRUE
##' @return TRUE if log messages are currently being stored as a character vector.
##' @family Log
##' @references \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @references \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##'
phrGetLogStringsOn <-
function() {
@ -1386,7 +1386,7 @@ function(nuser, value) {
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage Amm.dat # phrLoadDatabaseString(Amm.dat)
##' @keywords dataset
NULL
@ -1401,7 +1401,7 @@ NULL
##' The database has been reformatted for use by \code{\link{phrLoadDatabaseString}}.
##' @docType data
##' @family Databases
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage ColdChem.dat # phrLoadDatabaseString(ColdChem.dat)
##' @keywords dataset
NULL
@ -1433,7 +1433,7 @@ NULL
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat)
##' @keywords dataset
NULL
@ -1464,7 +1464,7 @@ NULL
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage iso.dat # phrLoadDatabaseString(iso.dat)
##' @keywords dataset
NULL
@ -1481,7 +1481,7 @@ NULL
##' @docType data
##' @family Databases
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage Kinec_v3.dat # phrLoadDatabaseString(Kinec_v3.dat)
##' @keywords dataset
NULL
@ -1498,7 +1498,7 @@ NULL
##' @docType data
##' @family Databases
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage Kinec.v2.dat # phrLoadDatabaseString(Kinec.v2.dat)
##' @keywords dataset
NULL
@ -1528,7 +1528,7 @@ NULL
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage minteq.dat # phrLoadDatabaseString(minteq.dat)
##' @keywords dataset
NULL
@ -1543,7 +1543,7 @@ NULL
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage minteq.v4.dat # phrLoadDatabaseString(minteq.v4.dat)
##' @keywords dataset
NULL
@ -1564,7 +1564,7 @@ NULL
##' @family Databases
##' @references Hermanska and others (2023), Palandri and Kharaka (2004),
##' and Sverdrup and others (2019).
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage phreeqc_rates.dat # phrLoadDatabaseString(phreeqc_rates.dat)
##' @keywords dataset
NULL
@ -1577,7 +1577,7 @@ NULL
##' @docType data
##' @family Databases
##' @references \url{https://thermoddem.brgm.fr/}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat
##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat)
NULL
@ -1593,7 +1593,7 @@ NULL
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat)
##' @keywords dataset
NULL
@ -1608,7 +1608,7 @@ NULL
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage pitzer.dat # phrLoadDatabaseString(pitzer.dat)
##' @keywords dataset
NULL
@ -1624,26 +1624,13 @@ NULL
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage sit.dat # phrLoadDatabaseString(sit.dat)
##' @keywords dataset
NULL
##' @name stimela.dat
##' @title The stimela.dat database.
##' @description stimela.dat is a database for use in drinking-water and waste-water
##' treatment from Peter de Moel and Omnisys. The database has been reformatted
##' for use by \code{\link{phrLoadDatabaseString}}.
##' @docType data
##' @family Databases
##' @usage stimela.dat # phrLoadDatabaseString(stimela.dat)
##' @keywords dataset
NULL
##' @name Tipping_Hurley.dat
##' @title The Tipping_Hurley.dat database
##' @description Tipping_Hurley.dat is a database for organic-ligand
@ -1664,7 +1651,7 @@ NULL
##' @docType data
##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat)
##' @keywords dataset
NULL
@ -1681,7 +1668,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1702,7 +1689,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1734,7 +1721,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1766,7 +1753,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1793,7 +1780,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1819,7 +1806,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1854,7 +1841,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1879,7 +1866,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1918,7 +1905,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1946,7 +1933,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -1973,7 +1960,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2008,7 +1995,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2038,7 +2025,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2071,7 +2058,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2101,7 +2088,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2134,7 +2121,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2166,7 +2153,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2208,7 +2195,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2236,7 +2223,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2272,7 +2259,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2304,7 +2291,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'
@ -2337,7 +2324,7 @@ NULL
##' @docType data
##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
##' @keywords dataset
##' @examples
##'

2
R/valgrind.R
View File

@ -1606,7 +1606,7 @@ so <- phrGetSelectedOutput()
# plot the results
attach(so$n1)
title <- "Gypsum-Anhydrite Stability"
xlabel <- "Temperature, in degrees celsius"
xlabel <- "Temperature, in degrees celcius"
ylabel <- "Saturation index"
plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel,
col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0))

1
README.md
View File

@ -1 +0,0 @@
# IPhreeqc ![workflow](https://github.com/usgs-coupled/iphreeqc/actions/workflows/cmake.yml/badge.svg)

1
database/.github/subtrees.json vendored
View File

@ -1 +0,0 @@
[]

11
database/.github/superprojects.json vendored
View File

@ -1,11 +0,0 @@
{
"usgs-coupled-subtrees/phreeqc3-database": {
"superprojects": [
"usgs-coupled-subtrees/iphreeqc",
"usgs-coupled-subtrees/iphreeqccom",
"usgs-coupled-subtrees/phreeqcrm",
"usgs-coupled-subtrees/phreeqc3",
"usgs-coupled-subtrees/wphast"
]
}
}

19
database/.github/workflows/lint-subtrees.yml vendored
View File

@ -1,19 +0,0 @@
name: Lint subtrees.json
on:
pull_request:
paths:
- '.github/subtrees.json'
workflow_call:
workflow_dispatch:
jobs:
lint-subtrees:
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

20
database/.github/workflows/lint-superprojects.yml vendored
View File

@ -1,20 +0,0 @@
name: Lint superprojects.json
on:
pull_request:
paths:
- '.github/superprojects.json'
workflow_call:
workflow_dispatch:
jobs:
lint-superprojects:
runs-on: ubuntu-latest
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
# skip-repos: |
# - usgs-coupled-subtrees/iphreeqccom
# - usgs-coupled-subtrees/phreeqcrm-src

37
database/.github/workflows/subtree.yml vendored
View File

@ -1,37 +0,0 @@
name: Sync Subtrees
on:
push:
branches:
- master
workflow_dispatch:
inputs:
dryRun:
description: 'If true, don’t push any changes (for testing only).'
required: true
default: false
type: boolean
testMerge:
description: 'Run in test mode, pushing to a test branch.'
required: true
default: false
type: boolean
jobs:
sync-subtrees:
if: startsWith(github.repository, 'usgs-coupled-subtrees/')
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
steps:
- name: Run sync-subtrees-action
uses: usgs-coupled-subtrees/sync-subtrees-action@main
with:
dryRun: ${{ inputs.dryRun }}
testMerge: ${{ inputs.testMerge }}
repository_name: ${{ github.event.repository.name }}
default_branch: ${{ github.event.repository.default_branch }}
run_number: ${{ github.run_number }}
ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

178
database/Amm.dat
View File

@ -1,4 +1,8 @@
# Amm.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
# Created 22 May 2024 19:55:37
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
# Details are given at the end of this file.
@ -66,7 +70,7 @@ H+ = H+
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
# 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 tracer diffusion.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
@ -76,7 +80,7 @@ H+ = H+
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e-
H2O = H2O
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
-dw 2.299e-9 -254
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@ -107,9 +111,9 @@ Ca+2 = Ca+2
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-gamma 5.26 0.121
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-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
-gamma 5 0
-gamma 4 0.153 # Barite solubility
@ -143,10 +147,10 @@ CO3-2 = CO3-2
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2
-gamma 5.0 -0.04
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
-gamma 5 -0.04
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
NO3- = NO3-
-gamma 3 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
@ -155,7 +159,7 @@ NO3- = NO3-
AmmH+ = AmmH+
-gamma 2.5 0
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@ -170,7 +174,7 @@ F- = F-
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
-dw 1.46e-9 -36 4.352
Br- = Br-
-gamma 3 0.045
-gamma 3 0
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
@ -199,21 +203,21 @@ Mtg = Mtg # CH4
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9
Ntg = Ntg # N2
-Vm 7 # Pray et al., 1952, IEC 44, 1146
-Vm 7 # Pray et al., 1952, IEC 44 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 2.1e-9
# aqueous species
H2O = OH- + H+
-gamma 3.5 0
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.06; -delta_h 138.43 kcal
-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
-log_k -86.08
-delta_h 134.79 kcal
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
-dw 2.35e-9
2 H+ + 2 e- = H2
@ -304,7 +308,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
# -delta_h -187.055 kcal
# -gamma 2.5 0
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
AmmH+ = Amm + H+
#NH4+ = NH3 + H+
@ -312,15 +316,15 @@ AmmH+ = Amm + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
-dw 2.28e-9
AmmH+ + SO4-2 = AmmHSO4-
#NH4+ + SO4-2 = NH4SO4-
-gamma 3.64 -4.75e-2
-log_k 1.276; -delta_h -3.24 kcal
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
-dw 1.56e-9 498 25 0.5 0.684
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -372,14 +376,13 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044
-gamma 6 0
-Vm 3.19 .01 5.75 -2.78 .308 5.4
-Vm 30.19 .01 5.75 -2.78 .308 5.4
-dw 5.06e-10
Ca+2 + SO4-2 = CaSO4
-gamma 0 4.45e-2
-log_k 2.14; -delta_h 24.4
-analytical_expression 1.478 8.29e-3 -538.2
-vm 2.7 2 2 -3.7
-dw 4.71e-9
-log_k 2.25
-delta_h 1.325 kcal
-dw 4.71e-10
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
Ca+2 + HSO4- = CaHSO4+
-log_k 1.08
Ca+2 + PO4-3 = CaPO4-
@ -416,19 +419,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
-dw 4.78e-10
Mg+2 + SO4-2 = MgSO4
-gamma 0 0.20
-log_k 2.42; -delta_h 19.0
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 11.92 -27.758 29.752 -10.302 -0.1
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
-gamma 0 0.2
-log_k 2.42; -delta_h 19 kJ
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 8.65 -10.21 29.58 -18.6 1.061
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
-dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047
-log_k 0.52; -delta_h -13.6
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
-dw 1.11e-9 -500 3.5 0.5 0.731
-log_k 0.52; -delta_h -13.6 kJ
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
-dw 0.845e-9 -200 8 0 0.965
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.1 kcal
@ -454,19 +457,12 @@ Na+ + HCO3- = NaHCO3
-viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10
Na+ + SO4-2 = NaSO4-
-gamma 3.5 0.1072
-log_k 0.94; -delta_h 8.23
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
-dw 4e-10 -200 3.5 0.5 0.5
2 Na+ + SO4-2 = Na2SO4
-gamma 0 8.85e-2
-log_k -2.37; -delta_h 82
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
-Vm 9.405 -15.5 25 8.4 0.25
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
-dw 0.8e-9
-gamma 5.5 0
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
-dw 1.13e-9 -23 8.5 0.392 0.521
Na+ + HPO4-2 = NaHPO4-
-log_k 0.29
-gamma 5.4 0
@ -481,11 +477,11 @@ K+ + HCO3- = KHCO3
-viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4-
-gamma 5.4 0.19
-log_k 1.18; -delta_h 3
-log_k 0.6; -delta_h -10.4 kJ
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
-dw 1.22e-9 100 25 0.5 2.5
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
-dw 0.9e-9 63 8.48 0 1.8
K+ + HPO4-2 = KHPO4-
-log_k 0.29
-gamma 5.4 0
@ -505,8 +501,9 @@ Fe+2 + CO3-2 = FeCO3
Fe+2 + HCO3- = FeHCO3+
-log_k 2
Fe+2 + SO4-2 = FeSO4
-log_k 2.25; -delta_h 3.23 kcal
-Vm 5.8 6.5 3.7 -3 -0.09
-log_k 2.25
-delta_h 3.23 kcal
-Vm -13 0 123
Fe+2 + HSO4- = FeHSO4+
-log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2
@ -608,9 +605,9 @@ Mn+2 + HCO3- = MnHCO3+
-log_k 1.95
-gamma 5 0
Mn+2 + SO4-2 = MnSO4
-gamma 0 -0.098
-log_k 1.408; -delta_h 21.55
-Vm 1.88 6.5 10 -3 0.1
-log_k 2.25
-delta_h 3.37 kcal
-Vm -1.31 -1.83 62.3 -2.7
Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6
-delta_h -0.396 kcal
@ -703,8 +700,7 @@ Ba+2 + HCO3- = BaHCO3+
-delta_h 5.56 kcal
-analytic -3.0938 0.013669
Ba+2 + SO4-2 = BaSO4
-log_k 3.457; -delta_h 26.15
-vm -6.25 24.66 -4.38 10.97 0.5
-log_k 2.7
Sr+2 + H2O = SrOH+ + H+
-log_k -13.29
-gamma 5 0
@ -823,13 +819,12 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1
Zn+2 + SO4-2 = ZnSO4
-gamma 0 0.1
-log_k 2.26; -delta_h 16.15
-Vm 0.409 6.5 2 -3 0
-log_k 2.37
-delta_h 1.36 kcal
-Vm 2.51 0 18.8
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-gamma 0.59 0.1
-log_k 1.15; -delta_h 17.52
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
-log_k 3.28
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
Zn+2 + Br- = ZnBr+
-log_k -0.58
Zn+2 + 2 Br- = ZnBr2
@ -875,13 +870,12 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
Cd+2 + HCO3- = CdHCO3+
-log_k 1.5
Cd+2 + SO4-2 = CdSO4
-gamma 0 0.1
-log_k 1.016; -delta_h 6.84
-Vm 2.11 6.5 10 -3 0.1
-log_k 2.46
-delta_h 1.08 kcal
-Vm 10.4 0 57.9
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-gamma 5.201 -0.1
-log_k 2.688; -delta_h 0.19
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
-log_k 3.5
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
Cd+2 + Br- = CdBr+
-log_k 2.17
-delta_h -0.81 kcal
@ -1001,24 +995,29 @@ Witherite
-Vm 46
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.55; -delta_h -6.70
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9
-log_k -4.58
-delta_h -0.109 kcal
-analytic 68.2401 0 -3221.51 -25.0627
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.25; -delta_h -22.4
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-log_k -4.36
-delta_h -1.71 kcal
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-Vm 46.1 # 136.14 / 2.95
Celestite
SrSO4 = Sr+2 + SO4-2
-log_k -6.63
-delta_h -4.037 kcal
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
-Vm 46.4
Barite
BaSO4 = Ba+2 + SO4-2
-log_k -9.89; -delta_h 11.82
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
-log_k -9.97
-delta_h 6.35 kcal
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
-Vm 52.9
Arcanite
K2SO4 = SO4-2 + 2 K+
@ -1028,14 +1027,12 @@ Arcanite
-Vm 65.5
Mirabilite
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-log_k -0.706; -delta_h 124
-analytical_expression -53.037 0.1242 4562 # ref. 3
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
Vm 216
Thenardite
Na2SO4 = 2 Na+ + SO4-2
-log_k 0.65; -delta_h -23.1
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
Vm 52.9
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
-Vm 52.9
Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
log_k -1.74; -delta_h 10.57 kJ
@ -1908,6 +1905,7 @@ Pyrolusite
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
200 SAVE moles * SOLN_VOL
-end
END
# =============================================================================================
#(a) means amorphous. (d) means disordered, or less crystalline.
@ -1949,8 +1947,8 @@ END
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions (or fitted).
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@ -1959,7 +1957,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.

1
database/CMakeLists.txt
View File

@ -16,7 +16,6 @@ set(phreeqc_DATABASE
phreeqc.dat
pitzer.dat
sit.dat
stimela.dat
Tipping_Hurley.dat
wateq4f.dat
)

2
database/Kinec.v2.dat
View File

@ -1,4 +1,4 @@
# Kinec.v2.dat - last edited April 18, 2024 by MA and EHO.
# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO.
#
# 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).

2
database/Kinec_v3.dat
View File

@ -1,4 +1,4 @@
# Kinec_v3.dat - last edited July 23, 2024 by MA and EHO.
# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO.
#
# 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 mineral systems using the equations and parameters reported by Oelkers and addassi (2024*).

1
database/Makefile.am
View File

@ -24,6 +24,5 @@ DATABASE=\
phreeqc.dat\
pitzer.dat\
sit.dat\
stimela.dat\
Tipping_Hurley.dat\
wateq4f.dat

2
database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat
View File

@ -24,7 +24,7 @@ SOLUTION_MASTER_SPECIES
#
# element species alk gfw_formula element_gfw atomic number
# elemen species alk gfw_formula element_gfw atomic number
#

2
database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
View File

@ -22,7 +22,7 @@ SOLUTION_MASTER_SPECIES
#
# element species alk gfw_formula element_gfw atomic number
# elemen species alk gfw_formula element_gfw atomic number
#

2
database/OtherDatabases/CEMDATA18.dat
View File

@ -18,7 +18,7 @@ SOLUTION_MASTER_SPECIES
#
# element species alk gfw_formula element_gfw atomic number
# elemen species alk gfw_formula element_gfw atomic number
#

2
database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
View File

@ -61,7 +61,7 @@ SOLUTION_MASTER_SPECIES
#
#
#
# element species alk gfw_formula element_gfw atomic Disposition Source of data
# elemen species alk gfw_formula element_gfw atomic Disposition Source of data
# number PMATCHC
#
H H+ -1.0 H 1.008 # 1 Ele NAGRA NTB 91-17

133
database/Tipping_Hurley.dat
View File

@ -2,76 +2,77 @@
# Created 17 May 2024 14:30:44
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Tipping_Hurley.dat"
# $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $
# Revised arsenic data from Archer and Nordstrom (2002)
SOLUTION_MASTER_SPECIES
Ag Ag+ 0.0 107.868 107.868
Al Al+3 0.0 26.9815 26.9815
Alkalinity CO3-2 1.0 50.05 50.05
As H3AsO4 -1.0 74.9216 74.9216
As(+3) H3AsO3 0.0 74.9216 74.9216
As(+5) H3AsO4 -1.0 74.9216
B H3BO3 0.0 10.81 10.81
Ba Ba+2 0.0 137.34 137.34
Br Br- 0.0 79.904 79.904
C CO3-2 2.0 61.0173 12.0111
C(+4) CO3-2 2.0 61.0173
C(-4) CH4 0.0 16.042
Ca Ca+2 0.0 40.08 40.08
Cd Cd+2 0.0 112.4 112.4
Cl Cl- 0.0 35.453 35.453
Cs Cs+ 0.0 132.905 132.905
Cu Cu+2 0.0 63.546 63.546
Cu(+1) Cu+1 0.0 63.546
Cu(+2) Cu+2 0.0 63.546
E e- 0.0 0.0 0.0
F F- 0.0 18.9984 18.9984
Fe Fe+2 0.0 55.847 55.847
Fe(+2) Fe+2 0.0 55.847
Fe(+3) Fe+3 -2.0 55.847
Fulvate Fulvate-2 0.0 650. 650.
H H+ -1. 1.008 1.008
H(0) H2 0.0 1.008
H(1) H+ -1. 1.008
Humate Humate-2 0.0 2000. 2000.
I I- 0.0 126.9044 126.9044
K K+ 0.0 39.102 39.102
Li Li+ 0.0 6.939 6.939
Mg Mg+2 0.0 24.312 24.312
Mn Mn+2 0.0 54.938 54.938
Mn(2) Mn+2 0.0 54.938
Mn(3) Mn+3 0.0 54.938
Mn(6) MnO4-2 0.0 54.938
Mn(7) MnO4- 0.0 54.938
N NO3- 0.0 14.0067 14.0067
N(-3) NH4+ 0.0 14.0067
N(0) N2 0.0 14.0067
N(+3) NO2- 0.0 14.0067
N(+5) NO3- 0.0 14.0067
Na Na+ 0.0 22.9898 22.9898
Ni Ni+2 0.0 58.71 58.71
O H2O 0.0 16.00 16.00
O(-2) H2O 0.0 18.016
O(0) O2 0.0 16.00
P PO4-3 2.0 30.9738 30.9738
Pb Pb+2 0.0 207.19 207.19
Rb Rb+ 0.0 85.47 85.47
S SO4-2 0.0 96.0616 32.064
S(-2) H2S 0.0 32.064
S(6) SO4-2 0.0 96.0616
Se SeO4-2 0.0 78.96 78.96
Se(-2) HSe- 0.0 78.96
Se(4) SeO3-2 0.0 78.96
Se(6) SeO4-2 0.0 78.96
Si H4SiO4 0.0 60.0843 28.0843
Sr Sr+2 0.0 87.62 87.62
Zn Zn+2 0.0 65.37 65.37
U UO2+2 0.0 238.0290 238.0290
U(3) U+3 0.0 238.0290 238.0290
U(4) U+4 0.0 238.0290 238.0290
U(5) UO2+ 0.0 238.0290 238.0290
U(6) UO2+2 0.0 238.0290 238.0290
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
Alkalinity CO3-2 1 50.05 50.05
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Br Br- 0 79.904 79.904
C CO3-2 2 61.0173 12.0111
C(+4) CO3-2 2 61.0173
C(-4) CH4 0 16.042
Ca Ca+2 0 40.08 40.08
Cd Cd+2 0 112.4 112.4
Cl Cl- 0 35.453 35.453
Cs Cs+ 0 132.905 132.905
Cu Cu+2 0 63.546 63.546
Cu(+1) Cu+1 0 63.546
Cu(+2) Cu+2 0 63.546
E e- 1 0 0
F F- 0 18.9984 18.9984
Fe Fe+2 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Fulvate Fulvate-2 0 650 650
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
Humate Humate-2 0 2000 2000
I I- 0 126.9044 126.9044
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+2 0 54.938 54.938
Mn(2) Mn+2 0 54.938
Mn(3) Mn+3 0 54.938
Mn(6) MnO4-2 0 54.938
Mn(7) MnO4- 0 54.938
N NO3- 0 14.0067 14.0067
N(-3) NH4+ 0 14.0067
N(0) N2 0 14.0067
N(+3) NO2- 0 14.0067
N(+5) NO3- 0 14.0067
Na Na+ 0 22.9898 22.9898
Ni Ni+2 0 58.71 58.71
O H2O 0 16 16
O(-2) H2O 0 18.016
O(0) O2 0 16
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.47 85.47
S SO4-2 0 96.0616 32.064
S(-2) H2S 0 32.064
S(6) SO4-2 0 96.0616
Se SeO4-2 0 78.96 78.96
Se(-2) HSe- 0 78.96
Se(4) SeO3-2 0 78.96
Se(6) SeO4-2 0 78.96
Si H4SiO4 0 60.0843 28.0843
Sr Sr+2 0 87.62 87.62
Zn Zn+2 0 65.37 65.37
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029 238.029
U(4) U+4 0 238.029 238.029
U(5) UO2+ 0 238.029 238.029
U(6) UO2+2 0 238.029 238.029
SOLUTION_SPECIES

180
database/phreeqc.dat
View File

@ -1,8 +1,8 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
# Created 22 May 2024 19:55:37
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
# Details are given at the end of this file.
@ -70,7 +70,7 @@ H+ = H+
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
# 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 tracer diffusion.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
@ -80,7 +80,7 @@ H+ = H+
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e-
H2O = H2O
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
-dw 2.299e-9 -254
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@ -111,9 +111,9 @@ Ca+2 = Ca+2
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-gamma 5.26 0.121
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-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
-gamma 5 0
-gamma 4 0.153 # Barite solubility
@ -147,19 +147,19 @@ CO3-2 = CO3-2
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2
-gamma 5.0 -0.04
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
-gamma 5 -0.04
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
NO3- = NO3-
-gamma 3 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
-dw 1.9e-9 104 1.11
#AmmH+ = AmmH+
# AmmH+ = AmmH+
# -gamma 2.5 0
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@ -174,7 +174,7 @@ F- = F-
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
-dw 1.46e-9 -36 4.352
Br- = Br-
-gamma 3 0.045
-gamma 3 0
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
@ -203,21 +203,21 @@ Mtg = Mtg # CH4
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9
Ntg = Ntg # N2
-Vm 7 # Pray et al., 1952, IEC 44, 1146
-Vm 7 # Pray et al., 1952, IEC 44 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 2.1e-9
# aqueous species
H2O = OH- + H+
-gamma 3.5 0
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.06; -delta_h 138.43 kcal
-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
-log_k -86.08
-delta_h 134.79 kcal
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
-dw 2.35e-9
2 H+ + 2 e- = H2
@ -308,7 +308,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-delta_h -187.055 kcal
-gamma 2.5 0
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-dw 1.98e-9 203 1.47 2.644 6.81e-2
#AmmH+ = Amm + H+
NH4+ = NH3 + H+
@ -316,15 +316,15 @@ NH4+ = NH3 + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
-dw 2.28e-9
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-gamma 3.64 -4.75e-2
-log_k 1.276; -delta_h -3.24 kcal
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
-dw 1.56e-9 498 25 0.5 0.684
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -376,14 +376,13 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044
-gamma 6 0
-Vm 3.19 .01 5.75 -2.78 .308 5.4
-Vm 30.19 .01 5.75 -2.78 .308 5.4
-dw 5.06e-10
Ca+2 + SO4-2 = CaSO4
-gamma 0 4.45e-2
-log_k 2.14; -delta_h 24.4
-analytical_expression 1.478 8.29e-3 -538.2
-vm 2.7 2 2 -3.7
-dw 4.71e-9
-log_k 2.25
-delta_h 1.325 kcal
-dw 4.71e-10
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
Ca+2 + HSO4- = CaHSO4+
-log_k 1.08
Ca+2 + PO4-3 = CaPO4-
@ -420,19 +419,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
-dw 4.78e-10
Mg+2 + SO4-2 = MgSO4
-gamma 0 0.20
-log_k 2.42; -delta_h 19.0
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 11.92 -27.758 29.752 -10.302 -0.1
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
-gamma 0 0.2
-log_k 2.42; -delta_h 19 kJ
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 8.65 -10.21 29.58 -18.6 1.061
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
-dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047
-log_k 0.52; -delta_h -13.6
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
-dw 1.11e-9 -500 3.5 0.5 0.731
-log_k 0.52; -delta_h -13.6 kJ
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
-dw 0.845e-9 -200 8 0 0.965
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.1 kcal
@ -458,19 +457,12 @@ Na+ + HCO3- = NaHCO3
-viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10
Na+ + SO4-2 = NaSO4-
-gamma 3.5 0.1072
-log_k 0.94; -delta_h 8.23
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
-dw 4e-10 -200 3.5 0.5 0.5
2 Na+ + SO4-2 = Na2SO4
-gamma 0 8.85e-2
-log_k -2.37; -delta_h 82
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
-Vm 9.405 -15.5 25 8.4 0.25
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
-dw 0.8e-9
-gamma 5.5 0
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
-dw 1.13e-9 -23 8.5 0.392 0.521
Na+ + HPO4-2 = NaHPO4-
-log_k 0.29
-gamma 5.4 0
@ -485,11 +477,11 @@ K+ + HCO3- = KHCO3
-viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4-
-gamma 5.4 0.19
-log_k 1.18; -delta_h 3
-log_k 0.6; -delta_h -10.4 kJ
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
-dw 1.22e-9 100 25 0.5 2.5
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
-dw 0.9e-9 63 8.48 0 1.8
K+ + HPO4-2 = KHPO4-
-log_k 0.29
-gamma 5.4 0
@ -509,8 +501,9 @@ Fe+2 + CO3-2 = FeCO3
Fe+2 + HCO3- = FeHCO3+
-log_k 2
Fe+2 + SO4-2 = FeSO4
-log_k 2.25; -delta_h 3.23 kcal
-Vm 5.8 6.5 3.7 -3 -0.09
-log_k 2.25
-delta_h 3.23 kcal
-Vm -13 0 123
Fe+2 + HSO4- = FeHSO4+
-log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2
@ -612,9 +605,9 @@ Mn+2 + HCO3- = MnHCO3+
-log_k 1.95
-gamma 5 0
Mn+2 + SO4-2 = MnSO4
-gamma 0 -0.098
-log_k 1.408; -delta_h 21.55
-Vm 1.88 6.5 10 -3 0.1
-log_k 2.25
-delta_h 3.37 kcal
-Vm -1.31 -1.83 62.3 -2.7
Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6
-delta_h -0.396 kcal
@ -707,8 +700,7 @@ Ba+2 + HCO3- = BaHCO3+
-delta_h 5.56 kcal
-analytic -3.0938 0.013669
Ba+2 + SO4-2 = BaSO4
-log_k 3.457; -delta_h 26.15
-vm -6.25 24.66 -4.38 10.97 0.5
-log_k 2.7
Sr+2 + H2O = SrOH+ + H+
-log_k -13.29
-gamma 5 0
@ -827,13 +819,12 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1
Zn+2 + SO4-2 = ZnSO4
-gamma 0 0.1
-log_k 2.26; -delta_h 16.15
-Vm 0.409 6.5 2 -3 0
-log_k 2.37
-delta_h 1.36 kcal
-Vm 2.51 0 18.8
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-gamma 0.59 0.1
-log_k 1.15; -delta_h 17.52
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
-log_k 3.28
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
Zn+2 + Br- = ZnBr+
-log_k -0.58
Zn+2 + 2 Br- = ZnBr2
@ -879,13 +870,12 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
Cd+2 + HCO3- = CdHCO3+
-log_k 1.5
Cd+2 + SO4-2 = CdSO4
-gamma 0 0.1
-log_k 1.016; -delta_h 6.84
-Vm 2.11 6.5 10 -3 0.1
-log_k 2.46
-delta_h 1.08 kcal
-Vm 10.4 0 57.9
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-gamma 5.201 -0.1
-log_k 2.688; -delta_h 0.19
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
-log_k 3.5
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
Cd+2 + Br- = CdBr+
-log_k 2.17
-delta_h -0.81 kcal
@ -1005,24 +995,29 @@ Witherite
-Vm 46
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.55; -delta_h -6.70
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9
-log_k -4.58
-delta_h -0.109 kcal
-analytic 68.2401 0 -3221.51 -25.0627
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.25; -delta_h -22.4
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-log_k -4.36
-delta_h -1.71 kcal
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-Vm 46.1 # 136.14 / 2.95
Celestite
SrSO4 = Sr+2 + SO4-2
-log_k -6.63
-delta_h -4.037 kcal
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
-Vm 46.4
Barite
BaSO4 = Ba+2 + SO4-2
-log_k -9.89; -delta_h 11.82
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
-log_k -9.97
-delta_h 6.35 kcal
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
-Vm 52.9
Arcanite
K2SO4 = SO4-2 + 2 K+
@ -1032,14 +1027,12 @@ Arcanite
-Vm 65.5
Mirabilite
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-log_k -0.706; -delta_h 124
-analytical_expression -53.037 0.1242 4562 # ref. 3
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
Vm 216
Thenardite
Na2SO4 = 2 Na+ + SO4-2
-log_k 0.65; -delta_h -23.1
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
Vm 52.9
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
-Vm 52.9
Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
log_k -1.74; -delta_h 10.57 kJ
@ -1912,6 +1905,7 @@ Pyrolusite
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
200 SAVE moles * SOLN_VOL
-end
END
# =============================================================================================
#(a) means amorphous. (d) means disordered, or less crystalline.
@ -1953,8 +1947,8 @@ END
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions (or fitted).
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@ -1963,7 +1957,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.

181
database/phreeqc_rates.dat
View File

@ -1,4 +1,4 @@
# phreeqc_rates.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
# Details are given at the end of this file.
@ -66,7 +66,7 @@ H+ = H+
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
# 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 tracer diffusion.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
@ -76,7 +76,7 @@ H+ = H+
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e-
H2O = H2O
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
-dw 2.299e-9 -254
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@ -107,9 +107,9 @@ Ca+2 = Ca+2
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-gamma 5.26 0.121
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-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
-gamma 5 0
-gamma 4 0.153 # Barite solubility
@ -143,20 +143,20 @@ CO3-2 = CO3-2
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2
-gamma 5.0 -0.04
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
-gamma 5 -0.04
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
NO3- = NO3-
-gamma 3 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
-dw 1.9e-9 104 1.11
#AmmH+ = AmmH+
# -gamma 2.5 0
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
# AmmH+ = AmmH+
# -gamma 2.50
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
-dw 1.1e-9
@ -170,7 +170,7 @@ F- = F-
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
-dw 1.46e-9 -36 4.352
Br- = Br-
-gamma 3 0.045
-gamma 3 0
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
@ -206,14 +206,14 @@ H2Sg = H2Sg # H2S
-dw 2.1e-9
# aqueous species
H2O = OH- + H+
-gamma 3.5 0
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.06; -delta_h 138.43 kcal
-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
-log_k -86.08
-delta_h 134.79 kcal
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
-dw 2.35e-9
2 H+ + 2 e- = H2
@ -304,7 +304,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-delta_h -187.055 kcal
-gamma 2.5 0
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-dw 1.98e-9 203 1.47 2.644 6.81e-2
#AmmH+ = Amm + H+
NH4+ = NH3 + H+
@ -312,15 +312,15 @@ NH4+ = NH3 + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
-dw 2.28e-9
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-gamma 3.64 -4.75e-2
-log_k 1.276; -delta_h -3.24 kcal
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
-dw 1.56e-9 498 25 0.5 0.684
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-dw 0.9e-9 100 2.1 2 0
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -372,14 +372,13 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044
-gamma 6 0
-Vm 3.19 .01 5.75 -2.78 .308 5.4
-Vm 30.19 .01 5.75 -2.78 .308 5.4
-dw 5.06e-10
Ca+2 + SO4-2 = CaSO4
-gamma 0 4.45e-2
-log_k 2.14; -delta_h 24.4
-analytical_expression 1.478 8.29e-3 -538.2
-vm 2.7 2 2 -3.7
-dw 4.71e-9
-log_k 2.25
-delta_h 1.325 kcal
-dw 4.71e-10
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
Ca+2 + HSO4- = CaHSO4+
-log_k 1.08
Ca+2 + PO4-3 = CaPO4-
@ -416,19 +415,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
-dw 4.78e-10
Mg+2 + SO4-2 = MgSO4
-gamma 0 0.20
-log_k 2.42; -delta_h 19.0
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 11.92 -27.758 29.752 -10.302 -0.1
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
-gamma 0 0.2
-log_k 2.42; -delta_h 19 kJ
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 8.65 -10.21 29.58 -18.6 1.061
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
-dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047
-log_k 0.52; -delta_h -13.6
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
-dw 1.11e-9 -500 3.5 0.5 0.731
-log_k 0.52; -delta_h -13.6 kJ
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
-dw 0.845e-9 -200 8 0 0.965
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.1 kcal
@ -454,19 +453,12 @@ Na+ + HCO3- = NaHCO3
-viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10
Na+ + SO4-2 = NaSO4-
-gamma 3.5 0.1072
-log_k 0.94; -delta_h 8.23
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
-dw 4e-10 -200 3.5 0.5 0.5
2 Na+ + SO4-2 = Na2SO4
-gamma 0 8.85e-2
-log_k -2.37; -delta_h 82
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
-Vm 9.405 -15.5 25 8.4 0.25
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
-dw 0.8e-9
-gamma 5.5 0
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
-dw 1.13e-9 -23 8.5 0.392 0.521
Na+ + HPO4-2 = NaHPO4-
-log_k 0.29
-gamma 5.4 0
@ -481,11 +473,11 @@ K+ + HCO3- = KHCO3
-viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4-
-gamma 5.4 0.19
-log_k 1.18; -delta_h 3
-log_k 0.6; -delta_h -10.4 kJ
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
-dw 1.22e-9 100 25 0.5 2.5
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
-dw 0.9e-9 63 8.48 0 1.8
K+ + HPO4-2 = KHPO4-
-log_k 0.29
-gamma 5.4 0
@ -505,8 +497,9 @@ Fe+2 + CO3-2 = FeCO3
Fe+2 + HCO3- = FeHCO3+
-log_k 2
Fe+2 + SO4-2 = FeSO4
-log_k 2.25; -delta_h 3.23 kcal
-Vm 5.8 6.5 3.7 -3 -0.09
-log_k 2.25
-delta_h 3.23 kcal
-Vm -13 0 123
Fe+2 + HSO4- = FeHSO4+
-log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2
@ -608,9 +601,9 @@ Mn+2 + HCO3- = MnHCO3+
-log_k 1.95
-gamma 5 0
Mn+2 + SO4-2 = MnSO4
-gamma 0 -0.098
-log_k 1.408; -delta_h 21.55
-Vm 1.88 6.5 10 -3 0.1
-log_k 2.25
-delta_h 3.37 kcal
-Vm -1.31 -1.83 62.3 -2.7
Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6
-delta_h -0.396 kcal
@ -679,7 +672,7 @@ H4SiO4 = H3SiO4- + H+
-delta_h 6.12 kcal
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
-gamma 4 0
-Vm 7.94 1.0881 5.3224 -2.824 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+
-log_k -23
-delta_h 17.6 kcal
@ -703,8 +696,7 @@ Ba+2 + HCO3- = BaHCO3+
-delta_h 5.56 kcal
-analytic -3.0938 0.013669
Ba+2 + SO4-2 = BaSO4
-log_k 3.457; -delta_h 26.15
-vm -6.25 24.66 -4.38 10.97 0.5
-log_k 2.7
Sr+2 + H2O = SrOH+ + H+
-log_k -13.29
-gamma 5 0
@ -823,13 +815,12 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1
Zn+2 + SO4-2 = ZnSO4
-gamma 0 0.1
-log_k 2.26; -delta_h 16.15
-Vm 0.409 6.5 2 -3 0
-log_k 2.37
-delta_h 1.36 kcal
-Vm 2.51 0 18.8
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-gamma 0.59 0.1
-log_k 1.15; -delta_h 17.52
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
-log_k 3.28
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
Zn+2 + Br- = ZnBr+
-log_k -0.58
Zn+2 + 2 Br- = ZnBr2
@ -875,13 +866,12 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
Cd+2 + HCO3- = CdHCO3+
-log_k 1.5
Cd+2 + SO4-2 = CdSO4
-gamma 0 0.1
-log_k 1.016; -delta_h 6.84
-Vm 2.11 6.5 10 -3 0.1
-log_k 2.46
-delta_h 1.08 kcal
-Vm 10.4 0 57.9
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-gamma 5.201 -0.1
-log_k 2.688; -delta_h 0.19
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
-log_k 3.5
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
Cd+2 + Br- = CdBr+
-log_k 2.17
-delta_h -0.81 kcal
@ -1001,24 +991,29 @@ Witherite
-Vm 46
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.55; -delta_h -6.70
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9
-log_k -4.58
-delta_h -0.109 kcal
-analytic 68.2401 0 -3221.51 -25.0627
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
Anhydrite
CaSO4 = Ca+2 + SO4-2
log_k -4.25; -delta_h -22.4
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-log_k -4.36
-delta_h -1.71 kcal
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-Vm 46.1 # 136.14 / 2.95
Celestite
SrSO4 = Sr+2 + SO4-2
-log_k -6.63
-delta_h -4.037 kcal
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
-Vm 46.4
Barite
BaSO4 = Ba+2 + SO4-2
-log_k -9.89; -delta_h 11.82
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
-log_k -9.97
-delta_h 6.35 kcal
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
-Vm 52.9
Arcanite
K2SO4 = SO4-2 + 2 K+
@ -1028,14 +1023,12 @@ Arcanite
-Vm 65.5
Mirabilite
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-log_k -0.706; -delta_h 124
-analytical_expression -53.037 0.1242 4562 # ref. 3
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
Vm 216
Thenardite
Na2SO4 = 2 Na+ + SO4-2
-log_k 0.65; -delta_h -23.1
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
Vm 52.9
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
-Vm 52.9
Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
log_k -1.74; -delta_h 10.57 kJ
@ -3140,8 +3133,8 @@ Wollastonite -6.97 700 56 0.4 0 0
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions (or fitted).
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation:
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@ -3150,7 +3143,7 @@ Wollastonite -6.97 700 56 0.4 0 0
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.

26
database/pitzer.dat
View File

@ -1,4 +1,8 @@
# pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
# 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
# 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.
@ -69,13 +73,13 @@ Mg+2 = Mg+2
-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
-dw 0.705e-9 -4 5.569 0 1.047
Ca+2 = Ca+2
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
-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
-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-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
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
@ -213,11 +217,11 @@ Anthophyllite
log_k 66.8
-delta_H -483 kJ/mol
Vm 269
# Antigorite
# Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
# log_k 477.19 # seawater is impossibly supersaturated
# -delta_H -3364 kJ/mol
# Vm 1745
Antigorite
Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
log_k 477.19
-delta_H -3364 kJ/mol
Vm 1745
Aragonite
CaCO3 = CO3-2 + Ca+2
log_k -8.336
@ -1026,7 +1030,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 5.

1
database/sit.dat
View File

@ -14345,3 +14345,4 @@ SO2 = 2 H+ + SO3-2 - H2O
delta_h -48.42 #kJ/mol
# Enthalpy of formation: -296.810 kJ/mol 89COX/WAG
-analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0

2129
database/stimela.dat
View File

File diff suppressed because it is too large Load Diff

1
database/wateq4f.dat
View File

@ -4033,3 +4033,4 @@ Pyrolusite
200 SAVE moles * SOLN_VOL
-end
END

1
examples/c/.github/subtrees.json vendored
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@ -1 +0,0 @@
[]

9
examples/c/.github/superprojects.json vendored
View File

@ -1,9 +0,0 @@
{
"usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c": {
"superprojects": [
"usgs-coupled-subtrees/iphreeqc",
"usgs-coupled-subtrees/iphreeqccom",
"usgs-coupled-subtrees/phreeqc"
]
}
}

19
examples/c/.github/workflows/lint-subtrees.yml vendored
View File

@ -1,19 +0,0 @@
name: Lint subtrees.json
on:
pull_request:
paths:
- '.github/subtrees.json'
workflow_call:
workflow_dispatch:
jobs:
lint-subtrees:
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

16
examples/c/.github/workflows/lint-superprojects.yml vendored
View File

@ -1,16 +0,0 @@
name: Lint superprojects.json
on:
pull_request:
paths:
- '.github/superprojects.json'
workflow_call:
workflow_dispatch:
jobs:
lint-superprojects:
runs-on: ubuntu-latest
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

37
examples/c/.github/workflows/subtree.yml vendored
View File

@ -1,37 +0,0 @@
name: Sync Subtrees
on:
push:
branches:
- master
workflow_dispatch:
inputs:
dryRun:
description: 'If true, don’t push any changes (for testing only).'
required: true
default: false
type: boolean
testMerge:
description: 'Run in test mode, pushing to a test branch.'
required: true
default: false
type: boolean
jobs:
sync-subtrees:
if: startsWith(github.repository, 'usgs-coupled-subtrees/')
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
steps:
- name: Run sync-subtrees-action
uses: usgs-coupled-subtrees/sync-subtrees-action@main
with:
dryRun: ${{ inputs.dryRun }}
testMerge: ${{ inputs.testMerge }}
repository_name: ${{ github.event.repository.name }}
default_branch: ${{ github.event.repository.default_branch }}
run_number: ${{ github.run_number }}
ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

1
examples/com/.github/subtrees.json vendored
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@ -1 +0,0 @@
[]

9
examples/com/.github/superprojects.json vendored
View File

@ -1,9 +0,0 @@
{
"usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com": {
"superprojects": [
"usgs-coupled-subtrees/iphreeqc",
"usgs-coupled-subtrees/iphreeqccom",
"usgs-coupled-subtrees/phreeqc"
]
}
}

19
examples/com/.github/workflows/lint-subtrees.yml vendored
View File

@ -1,19 +0,0 @@
name: Lint subtrees.json
on:
pull_request:
paths:
- '.github/subtrees.json'
workflow_call:
workflow_dispatch:
jobs:
lint-subtrees:
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

16
examples/com/.github/workflows/lint-superprojects.yml vendored
View File

@ -1,16 +0,0 @@
name: Lint superprojects.json
on:
pull_request:
paths:
- '.github/superprojects.json'
workflow_call:
workflow_dispatch:
jobs:
lint-superprojects:
runs-on: ubuntu-latest
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

37
examples/com/.github/workflows/subtree.yml vendored
View File

@ -1,37 +0,0 @@
name: Sync Subtrees
on:
push:
branches:
- master
workflow_dispatch:
inputs:
dryRun:
description: 'If true, don’t push any changes (for testing only).'
required: true
default: false
type: boolean
testMerge:
description: 'Run in test mode, pushing to a test branch.'
required: true
default: false
type: boolean
jobs:
sync-subtrees:
if: startsWith(github.repository, 'usgs-coupled-subtrees/')
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
steps:
- name: Run sync-subtrees-action
uses: usgs-coupled-subtrees/sync-subtrees-action@main
with:
dryRun: ${{ inputs.dryRun }}
testMerge: ${{ inputs.testMerge }}
repository_name: ${{ github.event.repository.name }}
default_branch: ${{ github.event.repository.default_branch }}
run_number: ${{ github.run_number }}
ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

2
examples/com/python/parallel_advect.py
View File

@ -214,7 +214,7 @@ class ReactionModel(object):
class PhreeqcCalculator(object):
"""All PHREEQC calculations happen here.
This is the only place where we interact with IPhreeqc.
This is the only place where we interact wit IPhreeqc.
Each instance of this class might run in a different
process using `multiprocessing`.
"""

1
examples/fortran/.github/subtrees.json vendored
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@ -1 +0,0 @@
[]

9
examples/fortran/.github/superprojects.json vendored
View File

@ -1,9 +0,0 @@
{
"usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran": {
"superprojects": [
"usgs-coupled-subtrees/iphreeqc",
"usgs-coupled-subtrees/iphreeqccom",
"usgs-coupled-subtrees/phreeqc"
]
}
}

19
examples/fortran/.github/workflows/lint-subtrees.yml vendored
View File

@ -1,19 +0,0 @@
name: Lint subtrees.json
on:
pull_request:
paths:
- '.github/subtrees.json'
workflow_call:
workflow_dispatch:
jobs:
lint-subtrees:
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

16
examples/fortran/.github/workflows/lint-superprojects.yml vendored
View File

@ -1,16 +0,0 @@
name: Lint superprojects.json
on:
pull_request:
paths:
- '.github/superprojects.json'
workflow_call:
workflow_dispatch:
jobs:
lint-superprojects:
runs-on: ubuntu-latest
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

37
examples/fortran/.github/workflows/subtree.yml vendored
View File

@ -1,37 +0,0 @@
name: Sync Subtrees
on:
push:
branches:
- master
workflow_dispatch:
inputs:
dryRun:
description: 'If true, don’t push any changes (for testing only).'
required: true
default: false
type: boolean
testMerge:
description: 'Run in test mode, pushing to a test branch.'
required: true
default: false
type: boolean
jobs:
sync-subtrees:
if: startsWith(github.repository, 'usgs-coupled-subtrees/')
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
steps:
- name: Run sync-subtrees-action
uses: usgs-coupled-subtrees/sync-subtrees-action@main
with:
dryRun: ${{ inputs.dryRun }}
testMerge: ${{ inputs.testMerge }}
repository_name: ${{ github.event.repository.name }}
default_branch: ${{ github.event.repository.default_branch }}
run_number: ${{ github.run_number }}
ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

6
gtest/CMakeLists.txt
View File

@ -128,12 +128,6 @@ configure_file(
COPYONLY
)
configure_file(
../database/stimela.dat
stimela.dat
COPYONLY
)
configure_file(
../database/ColdChem.dat
ColdChem.dat

8
gtest/TestIPhreeqc.cpp
View File

@ -26,7 +26,7 @@ TEST(TestIPhreeqc, TestLoadDatabase)
std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
"Amm.dat", "frezchem.dat", "iso.dat",
"llnl.dat", "minteq.dat", "minteq.v4.dat",
"sit.dat", "stimela.dat" ,"ColdChem.dat","core10.dat",
"sit.dat","ColdChem.dat","core10.dat",
"Tipping_Hurley.dat"
};
@ -283,7 +283,7 @@ TEST(TestIPhreeqc, TestSetErrorOn)
ASSERT_EQ(false, ::FileExists("missing.file"));
IPhreeqc obj;
ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true
ASSERT_EQ(true, obj.GetErrorOn()); // intial setting is true
obj.SetErrorOn(false);
ASSERT_EQ(false, obj.GetErrorOn());
@ -314,7 +314,7 @@ TEST(TestIPhreeqc, TestSetErrorOn2)
obj.SetErrorFileOn(true);
obj.SetErrorFileName(ERR_FILENAME);
ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true
ASSERT_EQ(true, obj.GetErrorOn()); // intial setting is true
obj.SetErrorOn(false);
ASSERT_EQ(false, obj.GetErrorOn());
@ -3829,7 +3829,7 @@ TEST(TestIPhreeqc, TestCErrorReporter)
TEST(TestIPhreeqc, TestDelete)
{
const char input[] =
"SOLUTION 1 # definition of initial condition 1\n"
"SOLUTION 1 # definition of intial condition 1\n"
"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
"END\n"
"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"

6
gtest/TestIPhreeqcLib.cpp
View File

@ -128,7 +128,7 @@ TEST(TestIPhreeqcLib, TestLoadDatabase)
std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
"Amm.dat", "frezchem.dat", "iso.dat",
"llnl.dat", "minteq.dat", "minteq.v4.dat",
"sit.dat", "stimela.dat", "ColdChem.dat","core10.dat",
"sit.dat","ColdChem.dat","core10.dat",
"Tipping_Hurley.dat"
};
@ -190,7 +190,7 @@ TEST(TestIPhreeqcLib, TestSetErrorOn)
int n = ::CreateIPhreeqc();
ASSERT_TRUE(n >= 0);
ASSERT_EQ(1, ::GetErrorOn(n)); // initial setting is true
ASSERT_EQ(1, ::GetErrorOn(n)); // intial setting is true
ASSERT_EQ(IPQ_OK, ::SetErrorOn(n, 0));
ASSERT_EQ(0, ::GetErrorOn(n));
@ -4005,7 +4005,7 @@ TEST(TestIPhreeqcLib, TestIEEE)
TEST(TestIPhreeqcLib, TestDelete)
{
const char input[] =
"SOLUTION 1 # definition of initial condition 1\n"
"SOLUTION 1 # definition of intial condition 1\n"
"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
"END\n"
"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"

2
jenkins-dist.sh
View File

@ -17,7 +17,7 @@
# from the top-level of a branches/0.24.2 working copy will create
# the 0.24.2 release tarball.
#
# When building a alpha, beta or rc tarballs pass the appropriate flag
# When building a alpha, beta or rc tarballs pass the apppropriate flag
# followed by the number for that release. For example you'd do
# the following for a Beta 1 release:
# ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1

10
litephreeqc/LICENSE.txt
View File

@ -1,10 +0,0 @@
This project is subject to the original PHREEQC license. `litephreeqc` is a
version of the PHREEQC code that has been modified to be used as a library.
It adds a C++ interface on top of the original PHREEQC code, with small changes
to the original code base.
Authors of Modifications:
- Max Luebke (mluebke@uni-potsdam.de) - University of Potsdam
- Marco De Lucia (delucia@gfz.de) - GFZ Helmholz Centre for Geosciences

31
litephreeqc/src/Wrapper/WrapperBase.hpp
View File

@ -1,31 +0,0 @@
/*
* This project is subject to the original PHREEQC license. `litephreeqc` is a
* version of the PHREEQC code that has been modified to be used as a library.
*
* It adds a C++ interface on top of the original PHREEQC code, with small
* changes to the original code base.
*
* Authors of Modifications:
* - Max Luebke (mluebke@uni-potsdam.de) - University of Potsdam
* - Marco De Lucia (delucia@gfz.de) - GFZ Helmholz Centre for Geosciences
*
*/
#pragma once
#include <phrqtype.h>
#include <span>
class WrapperBase {
public:
virtual ~WrapperBase() = default;
std::size_t size() const { return this->num_elements; };
virtual void get(std::span<LDBLE> &data) const = 0;
virtual void set(const std::span<LDBLE> &data) = 0;
protected:
std::size_t num_elements = 0;
};

147
litephreeqc/test/testGolemRunner.cpp
View File

@ -1,147 +0,0 @@
// Time-stamp: "Last modified 2025-07-28 13:03:01 delucia"
#include <algorithm>
#include <cmath>
#include <fstream>
#include <iomanip>
#include <iostream>
#include <iterator>
#include <linux/limits.h>
#include <memory>
#include <sstream>
#include <string>
#include <vector>
#include "PhreeqcEngine.hpp"
#include "PhreeqcMatrix.hpp"
#include "PhreeqcRunner.hpp"
std::string readFile(const std::string &path) {
std::string string_rpath(PATH_MAX, '\0');
if (realpath(path.c_str(), string_rpath.data()) == nullptr) {
throw std::runtime_error(":: Failed to resolve the realpath to file " +
path);
}
std::ifstream file(string_rpath);
if (!file.is_open()) {
throw std::runtime_error(":: Failed to open file: " + path);
}
std::stringstream buffer;
buffer << file.rdbuf();
return buffer.str();
}
// pretty print a vector, standard implementation from stackoverflow
template <typename T>
std::ostream &operator<<(std::ostream &os, std::vector<T> vec) {
os << "{ ";
std::copy(vec.begin(), vec.end(), std::ostream_iterator<T>(os, ", "));
os << " }";
return os;
}
int main(int argc, char *argv[]) {
if (argc < 3) {
std::cout << "::" << argv[0] << ": two args needed, script and database\n";
return 1;
}
////// INITIALISATION
// read Script and Database and put it in a std::string
auto script = readFile(argv[1]);
auto db = readFile(argv[2]);
// Create the matrix directly from database and init script
PhreeqcMatrix pqc_mat(db, script, true, true);
// How many different SOLUTIONS ("CELLS") are defined in the script?
const auto ids = pqc_mat.getIds();
int n = ids.size();
std::cout << ":: Found " << n << " distinct PHREEQC problems \n";
std::cout << ids << "\n";
const auto solutes = pqc_mat.getSolutionNames();
std::cout << ":: These are the common solutes across all the " << n
<< " problems: \n";
std::cout << solutes << "\n";
// iterate on the ids (THEY start at 1!!)
for (const auto &i : ids) {
auto pphases = pqc_mat.getEquilibriumNames(i);
if (!pphases.empty()) {
std::cout << ":: Equilibrium phases [" << (int)i << "]: \n";
std::cout << pphases << "\n";
}
auto kinetics = pqc_mat.getKineticsNames(i);
if (!kinetics.empty()) {
std::cout << ":: Kinetics [" << i << "]: \n";
std::cout << kinetics << "\n";
}
}
// The exported data type holds the matrix in a "STL format" with
// a "header" of names and their accompanying values. The values
// are stored in a row-major order per default.
auto exported_mat = pqc_mat.get();
// Get the total number of solutes
const int len = exported_mat.names.size();
// Get the values as reference to modify them in place
std::vector<double> &cell_values = exported_mat.values;
std::cout << ":: Values in the PhreeqcMatrix: \n";
//// Phreeqc RUN through the new Runner class
// optional SUBSET the matrix (i.e., the unique ids defined in
// golem map as input)
// const auto subsetted_pqc_mat = pqc_mat.subset({1, 2});
PhreeqcRunner runner(pqc_mat);
const auto stl_mat = pqc_mat.get();
const auto matrix_values = stl_mat.values;
const auto num_columns = stl_mat.names.size();
const auto spec_names = stl_mat.names;
// container to pass in/out
std::vector<std::vector<double>> simulationInOut;
// copy the values to the InOut vector. We replicate cell 1
for (std::size_t index = 0; index < n; ++index) {
simulationInOut.push_back(
std::vector<double>(matrix_values.begin() + num_columns * index,
matrix_values.begin() + num_columns * (index + 1)));
}
const double timestep = 100.;
// compute 1 timestep
runner.run(simulationInOut, timestep);
for (std::size_t cell_index = 0; cell_index < simulationInOut.size();
++cell_index) {
std::cout << "Grid element: " << cell_index << " \n";
for (std::size_t spec = 0; spec < num_columns; ++spec) {
std::cout << ":" << spec_names[spec] << "="
<< simulationInOut[cell_index][spec];
}
std::cout << "\n";
}
return 0;
}
// Oneliner for rz-vm278 relative to iphreeqc/poet/test!!
// g++ testGolemRunner.cpp -o testG -Wall -I../../poet/include -I../../src
// -I../../src/phreeqcpp -I../../src/phreeqcpp/common
// -I../../src/phreeqcpp/PhreeqcKeywords -lIPhreeqc -lIPhreeqcPOET
// -L../../bbuild/ -L../../bbuild/poet

18
litephreeqc/test/utils.hpp
View File

@ -1,18 +0,0 @@
/*
* This project is subject to the original PHREEQC license. `litephreeqc` is a
* version of the PHREEQC code that has been modified to be used as a library.
*
* It adds a C++ interface on top of the original PHREEQC code, with small
* changes to the original code base.
*
* Authors of Modifications:
* - Max Luebke (mluebke@uni-potsdam.de) - University of Potsdam
* - Marco De Lucia (delucia@gfz.de) - GFZ Helmholz Centre for Geosciences
*
*/
#pragma once
#include <string>
std::string readFile(const std::string &path);

2
packages/dist.sh
View File

@ -17,7 +17,7 @@
# from the top-level of a branches/0.24.2 working copy will create
# the 0.24.2 release tarball.
#
# When building a alpha, beta or rc tarballs pass the appropriate flag
# When building a alpha, beta or rc tarballs pass the apppropriate flag
# followed by the number for that release. For example you'd do
# the following for a Beta 1 release:
# ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1

1
phreeqc3-doc/.github/subtrees.json vendored
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@ -1 +0,0 @@
[]

10
phreeqc3-doc/.github/superprojects.json vendored
View File

@ -1,10 +0,0 @@
{
"usgs-coupled-subtrees/phreeqc3-doc": {
"superprojects": [
"usgs-coupled-subtrees/iphreeqc",
"usgs-coupled-subtrees/iphreeqccom",
"usgs-coupled-subtrees/phast3-doc",
"usgs-coupled-subtrees/phreeqc3"
]
}
}

19
phreeqc3-doc/.github/workflows/lint-subtrees.yml vendored
View File

@ -1,19 +0,0 @@
name: Lint subtrees.json
on:
pull_request:
paths:
- '.github/subtrees.json'
workflow_call:
workflow_dispatch:
jobs:
lint-subtrees:
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

16
phreeqc3-doc/.github/workflows/lint-superprojects.yml vendored
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@ -1,16 +0,0 @@
name: Lint superprojects.json
on:
pull_request:
paths:
- '.github/superprojects.json'
workflow_call:
workflow_dispatch:
jobs:
lint-superprojects:
runs-on: ubuntu-latest
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

37
phreeqc3-doc/.github/workflows/subtree.yml vendored
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@ -1,37 +0,0 @@
name: Sync Subtrees
on:
push:
branches:
- master
workflow_dispatch:
inputs:
dryRun:
description: 'If true, don’t push any changes (for testing only).'
required: true
default: false
type: boolean
testMerge:
description: 'Run in test mode, pushing to a test branch.'
required: true
default: false
type: boolean
jobs:
sync-subtrees:
if: startsWith(github.repository, 'usgs-coupled-subtrees/')
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
steps:
- name: Run sync-subtrees-action
uses: usgs-coupled-subtrees/sync-subtrees-action@main
with:
dryRun: ${{ inputs.dryRun }}
testMerge: ${{ inputs.testMerge }}
repository_name: ${{ github.event.repository.name }}
default_branch: ${{ github.event.repository.default_branch }}
run_number: ${{ github.run_number }}
ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

2
phreeqc3-doc/README.IPhreeqc.TXT
View File

@ -228,7 +228,6 @@ E. Linux compiling, testing, and installing the IPhreeqc library
phreeqc.dat
pitzer.dat
sit.dat
stimela.dat
Tipping_Hurley.dat
wateq4f.dat
@ -362,7 +361,6 @@ F. Windows compiling, testing, and installing the IPhreeqc library
phreeqc.dat
pitzer.dat
sit.dat
stimela.dat
wateq4f.dat
Install\doc files:

2
phreeqc3-doc/README.Phreeqc.TXT
View File

@ -213,7 +213,6 @@ D.4. Compile and install PHREEQC
phreeqc.dat
pitzer.dat
sit.dat
stimela.dat
Tipping_Hurley.dat
wateq4f.dat
@ -352,7 +351,6 @@ E.8. Install the program.
phreeqc.dat
pitzer.dat
sit.dat
stimela.dat
wateq4f.dat
Example input files:

139
phreeqc3-doc/RELEASE.TXT
View File

@ -1,143 +1,4 @@
Version @PHREEQC_VER@: @PHREEQC_DATE@
-----------------
August 23, 2025
-----------------
PHREEQC: Sulfate solubilities refit for phreeqc.dat, Amm.dat, and phreeqc_rates.dat.
-----------------
August 5, 2025
-----------------
PHREEQC: Added two options to SIT parameters: -EPSILON1 and -EPSILON2. The
total epsilon parameter for a pair of ions is calculated as
epsilon + epsilon1*I + epsilon2*log10(I), where I is ionic strength.
-----------------
July 24, 2025
-----------------
PhreeqcRM: Isotopes were not included in the list of species generated by FindComponents.
Added a calculation necessary to produce the correct list including isotopic species.
-----------------
April 22, 2025
-----------------
PhreeqcRM: Fixed test case AdvectBMI_py.py. The test case was incorrect and
did not advect calcium through the column. Replaced the concentration pointer
with explicit calls to get_value("Concentration", c) and set_value("Concentration", c)
to correct the problem.
-----------------
April 22, 2025
-----------------
PHREEQC: Fixed MIX to allow negative mixing fractions.
-----------------
March 11, 2025
-----------------
PHREEQC: Adjustments to Sr+2 and NH4+ viscosity,
molar volume, and diffusion coefficient parameters
in Amm.dat and phreeqc.dat. Tidied databases for
readability:
Amm.dat,
database.zip,
iso.dat,
llnl.dat,
minteq.dat,
minteq.v4.dat,
phreeqc.dat,
phreeqc_rates.dat, and
pitzer.dat,
sit.dat,
Tipping_Hurley.dat,
wateq4f.dat.
-----------------
March 10, 2025
-----------------
PHREEQC: Version at hydrochemistry.eu has additional
print of viscosity contribution of species.
-----------------
March 10, 2025
-----------------
PHREEQC: Bug_fix for t_sc("") in basicsubs.
Version 3.8.7: February 25, 2025
-----------------
February 20, 2025
-----------------
PhreeqcRM: Downgraded compiler standard from C++14 to C++11 for compatibility.
-----------------
February 12, 2025
-----------------
PHREEQC: Added database stimela.dat, a database for use in
drinking-water and waste-water treatment from Peter de Moel and Omnisys.
Here is an excerpt of the initial lines of the database.
# stimela.dat (version 3.8.6) (stimela version of phreeqc.dat)
# under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology
# based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi)
# Stimela is focussed on modelling for water and waste water treatment
# Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/
# list of modifications:
# - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files)
# - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula)
# - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-
# - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)
# - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))
# - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016)
# - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)
# end of list of modifications
-----------------
February 12, 2025
-----------------
PHREEQC: Fixed bug in GasComp.cxx. The order of the options
was incorrect, which caused -p (pressure) to be misinterpreted
when reading GAS_PHASE_RAW.
-----------------
February 11, 2025
-----------------
PhreeqcRM: Increased minimum CMake version to 3.22
ENVIRONMENT_MODIFICATION requires 3.22
-----------------
February 10, 2025
-----------------
PhreeqcRM: Fixed CMake builds that set PHREEQCRM_STATIC_RUNTIME=ON.
When PHREEQCRM_STATIC_RUNTIME=ON, the Runtime Library is configured as /MD for Release builds and /MDd for Debug builds
-----------------
February 05, 2025
-----------------
PhreeqcRM: Fixed a Python crash that occurred when BMIPhreeqcRM::LoadDatabase was called before BMIPhreeqcRM::initialize().
Updated to C++14 for autotools and CMake builds
BMIPhreeqcRM::LoadDatabase now throws if initialize() hasn't been called
Version 3.8.6: January 7, 2025
-----------------
January 7, 2025
-----------------
PHREEQC: Refactored github actions to test CMake build based on autotools
distribution.
-----------------
January 4, 2025
-----------------
PHREEQC: Fixed examples to have fewer warnings. Fixed headers of
some database files. Changed some output from warnings to comments.
-----------------
January 3, 2025
-----------------
PHREEQC: Fixed version and date string replacements in source distribution.
Version 3.8.5: November 20, 2024
-----------------
November 15, 2024
-----------------

1
phreeqc3-examples/.github/subtrees.json vendored
View File

@ -1 +0,0 @@
[]

19
phreeqc3-examples/.github/workflows/lint-subtrees.yml vendored
View File

@ -1,19 +0,0 @@
name: Lint subtrees.json
on:
pull_request:
paths:
- '.github/subtrees.json'
workflow_call:
workflow_dispatch:
jobs:
lint-subtrees:
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
steps:
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
with:
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}

37
phreeqc3-examples/.github/workflows/subtree.yml vendored
View File

@ -1,37 +0,0 @@
name: Sync Subtrees
on:
push:
branches:
- master
workflow_dispatch:
inputs:
dryRun:
description: 'If true, don’t push any changes (for testing only).'
required: true
default: false
type: boolean
testMerge:
description: 'Run in test mode, pushing to a test branch.'
required: true
default: false
type: boolean
jobs:
sync-subtrees:
if: startsWith(github.repository, 'usgs-coupled-subtrees/')
runs-on: ubuntu-latest
env:
CI_SERVER_HOST: github.com
GROUP: usgs-coupled
GH_TOKEN: ${{ secrets.WORKFLOW_PAT }}
steps:
- name: Run sync-subtrees-action
uses: usgs-coupled-subtrees/sync-subtrees-action@main
with:
dryRun: ${{ inputs.dryRun }}
testMerge: ${{ inputs.testMerge }}
repository_name: ${{ github.event.repository.name }}
default_branch: ${{ github.event.repository.default_branch }}
run_number: ${{ github.run_number }}
ssh_private_key: ${{ secrets.SSH_PRIVATE_KEY }}

2
phreeqc3-examples/CMakeLists.txt
View File

@ -1,4 +1,4 @@
cmake_minimum_required (VERSION 3.10)
cmake_minimum_required (VERSION 3.9)
SET(phreeqc_EXAMPLES
co2.dat

2
phreeqc3-examples/Makefile.am
View File

@ -8,8 +8,6 @@ examplesdir = $(docdir)/examples
dist_examples_DATA = $(EXAMPLES)
EXAMPLES= \
co2.dat \
co2_VP.dat \
co2.tsv \
ex1 \
ex2 \

316
phreeqc3-examples/ex1.out
View File

@ -113,7 +113,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
N(-3) 1.724e-06 1.724e-06
N(5) 4.847e-06 4.847e-06
Na 4.854e-01 4.854e-01
O(0) 4.378e-04 4.378e-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
Si 7.382e-05 7.382e-05
U 1.437e-08 1.437e-08
@ -122,212 +122,210 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
pH = 8.220
pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52941
Density (g/cm³) = 1.02326
Volume (L) = 1.01280
Viscosity (mPa s) = 0.95735
Specific Conductance (µS/cm, 25°C) = 52856
Density (g/cm³) = 1.02328
Volume (L) = 1.01278
Viscosity (mPa s) = 0.96030
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.736e-01
Ionic strength (mol/kgw) = 6.704e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.240e-03
Total CO2 (mol/kg) = 2.240e-03
Total carbon (mol/kg) = 2.238e-03
Total CO2 (mol/kg) = 2.238e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 7.936e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110148e+02
Total O = 5.563072e+01
Total O = 5.563071e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6758 0.2766
O(-2)/O(0) 12.4018 0.7336
N(-3)/N(5) 4.6753 0.2766
O(-2)/O(0) 12.4061 0.7339
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.705e-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
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.240e-03
HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
CO3-2 3.913e-05 8.141e-06 -4.408 -5.089 -0.682 -0.51
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CO2 1.305e-05 1.445e-05 -4.885 -4.840 0.044 34.43
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
(CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87
FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07
C(4) 2.238e-03
HCO3- 1.541e-03 1.041e-03 -2.812 -2.983 -0.170 25.99
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
CO3-2 3.888e-05 8.103e-06 -4.410 -5.091 -0.681 -0.52
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0)
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0)
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0)
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0)
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0)
(CO2)2 3.254e-12 3.797e-12 -11.488 -11.421 0.067 68.87
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+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0)
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -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 3.569e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0)
MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.509e-19
Fe+2 4.937e-19 1.132e-19 -18.307 -18.946 -0.640 -20.71
FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
FeOH+ 8.782e-21 5.825e-21 -20.056 -20.235 -0.178 (0)
Fe(OH)2 6.910e-24 8.069e-24 -23.161 -23.093 0.067 (0)
Fe(OH)3- 7.355e-26 4.879e-26 -25.133 -25.312 -0.178 (0)
FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0)
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.342e-19
Fe+2 4.879e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97
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)
FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0)
Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
Fe(3) 3.711e-08
Fe(OH)3 2.772e-08 3.237e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.112e-09 4.804e-09 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0)
FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0)
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.429e-19 2.727e-20 -18.465 -19.564 -1.099 (0)
Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.364e-24 2.209e-26 -23.626 -25.656 -2.029 (0)
FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
Fe3(OH)4+5 1.056e-29 7.126e-33 -28.976 -32.147 -3.171 (0)
Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0)
Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0)
FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0)
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.421e-19 2.725e-20 -18.466 -19.565 -1.099 (0)
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.461 -44.394 0.067 28.61
H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61
K 1.058e-02
K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66
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+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0)
Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0)
Mn(2) 3.773e-09
Mn+2 2.180e-09 4.998e-10 -8.662 -9.301 -0.640 -16.36
MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
MnOH+ 3.152e-12 2.091e-12 -11.501 -11.680 -0.178 (0)
Mn(OH)3- 5.147e-20 3.414e-20 -19.288 -19.467 -0.178 (0)
Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
Mn(3) 5.486e-26
Mn+3 5.486e-26 4.363e-27 -25.261 -26.360 -1.099 (0)
Mn+2 2.125e-09 4.877e-10 -8.673 -9.312 -0.639 -16.37
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0)
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0)
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78
MnOH+ 3.075e-12 2.040e-12 -11.512 -11.690 -0.178 (0)
Mn(OH)3- 5.021e-20 3.332e-20 -19.299 -19.477 -0.178 (0)
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04
Mn(3) 5.345e-26
Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0)
N(-3) 1.724e-06
NH4+ 1.585e-06 8.912e-07 -5.800 -6.050 -0.250 18.48
NH3 7.217e-08 8.428e-08 -7.142 -7.074 0.067 24.42
NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
NH4+ 1.601e-06 9.008e-07 -5.796 -6.045 -0.250 18.48
NH3 7.301e-08 8.519e-08 -7.137 -7.070 0.067 24.42
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92
N(5) 4.847e-06
NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04
Na 4.854e-01
Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
O(0) 4.378e-04
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
O(0) 4.381e-04
O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40
S(6) 2.926e-02
SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.208e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
U(4) 9.579e-22
U(OH)5- 9.578e-22 7.152e-22 -21.019 -21.146 -0.127 (0)
U(OH)4 1.530e-25 1.786e-25 -24.815 -24.748 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.027 -49.056 -2.029 (0)
U(5) 1.505e-18
UO2+ 1.505e-18 1.124e-18 -17.822 -17.949 -0.127 (0)
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
U(4) 9.680e-22
U(OH)5- 9.679e-22 7.224e-22 -21.014 -21.141 -0.127 (0)
U(OH)4 1.546e-25 1.804e-25 -24.811 -24.744 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.019 -49.052 -2.032 (0)
U(5) 1.519e-18
UO2+ 1.519e-18 1.134e-18 -17.818 -17.945 -0.127 (0)
U(6) 1.437e-08
UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
UO2OH+ 3.147e-14 2.350e-14 -13.502 -13.629 -0.127 (0)
UO2+2 2.812e-16 8.742e-17 -15.551 -16.058 -0.507 (0)
(UO2)2(OH)2+2 1.540e-21 4.789e-22 -20.812 -21.320 -0.507 (0)
(UO2)3(OH)5+ 2.334e-23 1.743e-23 -22.632 -22.759 -0.127 (0)
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0)
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0)
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0)
UO2OH+ 3.172e-14 2.368e-14 -13.499 -13.626 -0.127 (0)
UO2+2 2.837e-16 8.807e-17 -15.547 -16.055 -0.508 (0)
(UO2)2(OH)2+2 1.566e-21 4.860e-22 -20.805 -21.313 -0.508 (0)
(UO2)3(OH)5+ 2.388e-23 1.782e-23 -22.622 -22.749 -0.127 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.94 -5.25 -4.31 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.15 -7.03 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Anhydrite -1.09 -5.37 -4.28 CaSO4
Aragonite 0.64 -7.69 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4
Calcite 0.79 -7.69 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4
Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.82 -4.56 -1.74 MgSO4:7H2O
Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.72 -5.27 -4.55 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.60 62.63 61.03 Mn3O4
Halite -2.49 -0.92 1.57 NaCl
Hausmannite 1.57 62.60 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3
Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O
Jarosite-K -7.70 -16.91 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.35 -4.51 -1.16 MgSO4:H2O
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O
Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O
Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.44 -21.65 -2.21 FeSO4:7H2O
Mirabilite -2.96 -3.67 -0.71 Na2SO4:10H2O
Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
NH3(g) -8.87 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.08 7.12 15.20 Mn(OH)2
Pyrolusite 6.98 48.36 41.38 MnO2:H2O
Pyrochroite -8.09 7.11 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.26 -14.39 -11.13 MnCO3
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
Rhodochrosite -3.27 -14.40 -11.13 MnCO3
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O
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 -3.54 -2.64 0.90 KCl
Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2
Thenardite -4.23 -3.58 0.65 Na2SO4
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2
Thenardite -3.41 -3.71 -0.30 Na2SO4
Uraninite -12.70 -16.19 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.

40
phreeqc3-examples/ex10.out
View File

@ -123,7 +123,7 @@ Initial solution 1.
pe = 4.000
Specific Conductance (µS/cm, 25°C) = 701
Density (g/cm³) = 0.99755
Volume (L) = 1.00309
Volume (L) = 1.00310
Viscosity (mPa s) = 0.89463
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.134e-02
@ -151,18 +151,18 @@ C(4) 7.864e-03
HCO3- 7.466e-03 6.720e-03 -2.127 -2.173 -0.046 24.65
CO2 1.643e-04 1.645e-04 -3.784 -3.784 0.001 34.43
CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60
CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 9.73
CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 122.69
CO3-2 4.409e-05 2.895e-05 -4.356 -4.538 -0.183 -3.64
(CO2)2 4.956e-10 4.969e-10 -9.305 -9.304 0.001 68.87
Ca 3.932e-03
Ca+2 3.742e-03 2.455e-03 -2.427 -2.610 -0.183 -17.91
CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60
CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 9.73
CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 122.69
CaOH+ 4.173e-08 3.742e-08 -7.380 -7.427 -0.047 (0)
H(0) 1.674e-27
H2 8.369e-28 8.391e-28 -27.077 -27.076 0.001 28.61
O(0) 1.229e-38
O2 6.145e-39 6.161e-39 -38.212 -38.210 0.001 30.40
O(0) 1.181e-38
O2 5.903e-39 5.918e-39 -38.229 -38.228 0.001 30.40
------------------------------Saturation indices-------------------------------
@ -174,7 +174,7 @@ O(0) 1.229e-38
CO2(g) -2.32 -3.78 -1.47 CO2
H2(g) -23.98 -27.08 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -35.32 -38.21 -2.89 O2
O2(g) -35.34 -38.23 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -206,10 +206,10 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
----------------------------Description of solution----------------------------
pH = 6.058 Charge balance
pe = 11.900 Adjusted to redox equilibrium
pe = 11.902 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 1684
Density (g/cm³) = 0.99865
Volume (L) = 1.00430
Density (g/cm³) = 0.99860
Volume (L) = 1.00434
Viscosity (mPa s) = 0.92188
Activity of water = 0.999
Ionic strength (mol/kgw) = 2.900e-02
@ -217,7 +217,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
Total alkalinity (eq/kg) = 1.986e-02
Total CO2 (mol/kg) = 5.262e-02
Temperature (°C) = 25.00
Electrical balance (eq) = 1.000e-11
Electrical balance (eq) = 1.002e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 10
Total H = 1.110200e+02
@ -232,23 +232,23 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
OH- 1.365e-08 1.155e-08 -7.865 -7.937 -0.073 -3.95
H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -120.758 -120.755 0.003 35.46
CH4 0.000e+00 0.000e+00 -120.774 -120.771 0.003 35.46
C(4) 5.262e-02
CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43
HCO3- 1.946e-02 1.669e-02 -1.711 -1.778 -0.067 24.73
CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 9.76
CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 122.73
(CO2)2 1.970e-05 1.984e-05 -4.705 -4.703 0.003 68.87
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60
CO3-2 1.652e-06 8.940e-07 -5.782 -6.049 -0.267 -3.39
Ca 9.930e-03
Ca+2 9.536e-03 5.160e-03 -2.021 -2.287 -0.267 -17.74
CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 9.76
CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 122.73
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60
CaOH+ 1.148e-09 9.773e-10 -8.940 -9.010 -0.070 (0)
H(0) 1.708e-39
H2 8.539e-40 8.596e-40 -39.069 -39.066 0.003 28.61
O(0) 1.164e-14
O2 5.822e-15 5.861e-15 -14.235 -14.232 0.003 30.40
H(0) 1.692e-39
H2 8.460e-40 8.517e-40 -39.073 -39.070 0.003 28.61
O(0) 1.139e-14
O2 5.697e-15 5.735e-15 -14.244 -14.241 0.003 30.40
------------------------------Saturation indices-------------------------------
@ -256,11 +256,11 @@ O(0) 1.164e-14
Aragonite 0.00 -8.34 -8.34 CaCO3
Calcite 0.14 -8.34 -8.48 CaCO3
CH4(g) -117.95 -120.75 -2.80 CH4
CH4(g) -117.97 -120.77 -2.80 CH4
CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995
H2(g) -35.96 -39.07 -3.10 H2
H2(g) -35.97 -39.07 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -11.34 -14.23 -2.89 O2
O2(g) -11.35 -14.24 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.

4
phreeqc3-examples/ex11
View File

@ -58,13 +58,13 @@ USER_GRAPH 1
END
TRANSPORT
-cells 40
-lengths 40*0.002
-lengths 0.002
-shifts 100
-time_step 720.0
-flow_direction forward
-boundary_conditions flux flux
-diffusion_coefficient 0.0e-9
-dispersivities 40*0.002
-dispersivities 0.002
-correct_disp true
-punch_cells 40
-punch_frequency 1

25
phreeqc3-examples/ex11.out
View File

@ -60,7 +60,7 @@ Initial solution 0. CaCl2
----------------------------Description of solution----------------------------
pH = 6.995 Charge balance
pe = 13.628 Equilibrium with O2(g)
pe = 13.632 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 155
Density (g/cm³) = 0.99710
Volume (L) = 1.00298
@ -68,9 +68,9 @@ Initial solution 0. CaCl2
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.800e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.017e-19
Total alkalinity (eq/kg) = -1.854e-20
Temperature (°C) = 25.00
Electrical balance (eq) = 2.860e-18
Electrical balance (eq) = 2.979e-18
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 4
Total H = 1.110124e+02
@ -91,7 +91,7 @@ Cl 1.200e-03
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08
HCl 3.981e-11 3.988e-11 -10.400 -10.399 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.395 0.000 28.61
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61
O(0) 5.351e-04
O2 2.675e-04 2.676e-04 -3.573 -3.572 0.000 30.40
@ -99,7 +99,7 @@ O(0) 5.351e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.40 -3.10 H2
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -119,7 +119,7 @@ Initial solution 1. Initial solution for column
----------------------------Description of solution----------------------------
pH = 6.997 Charge balance
pe = 13.626 Equilibrium with O2(g)
pe = 13.630 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 145
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -127,9 +127,9 @@ Initial solution 1. Initial solution for column
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.200e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -9.275e-19
Total alkalinity (eq/kg) = -1.027e-18
Temperature (°C) = 25.00
Electrical balance (eq) = -9.115e-17
Electrical balance (eq) = -9.088e-17
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 3 (7 overall)
Total H = 1.110124e+02
@ -144,7 +144,7 @@ Initial solution 1. Initial solution for column
OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.395 0.000 28.61
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61
K 2.000e-04
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.01
N(5) 1.200e-03
@ -158,7 +158,7 @@ O(0) 5.351e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.40 -3.10 H2
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -209,6 +209,9 @@ Reading input data for simulation 3.
print_frequency 20
PRINT
reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
WARNING:
Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns...

186
phreeqc3-examples/ex11trn.sel
View File

@ -7,96 +7,96 @@
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98 1.648621779965e-07 1.199988039067e-03 2.361099157053e-06 5.987370193327e-04 2.462500000000e+00
99 1.306040218716e-07 1.199990433149e-03 1.894222604012e-06 5.989875866872e-04 2.487500000000e+00
100 1.034670378746e-07 1.199992352295e-03 1.520225735974e-06 5.991881536132e-04 2.512500000000e+00

4
phreeqc3-examples/ex12
View File

@ -47,8 +47,8 @@ TRANSPORT # Make column temperature 0C, displace Cl
-shifts 60
-flow_direction forward
-boundary_conditions flux flux
-lengths 60*0.333333
-dispersivities 60*0.0 # No dispersion
-lengths 0.333333
-dispersivities 0.0 # No dispersion
-diffusion_coefficient 0.0 # No diffusion
-thermal_diffusion 1.0 # No retardation for heat
END

6
phreeqc3-examples/ex12.out
View File

@ -52,9 +52,13 @@ Reading input data for simulation 1.
KX 0.048
PRINT
reset false
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
WARNING:
Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns...
WARNING:
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...

120
phreeqc3-examples/ex12.sel
View File

@ -64,63 +64,63 @@
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7
phreeqc3-examples/ex12a
View File

@ -56,9 +56,9 @@ TRANSPORT # Diffuse 24C, NaCl solution from column ends
-shifts 1
-flow_direction diffusion
-boundary_conditions constant closed
-lengths 20*1.0
-lengths 1.0
-thermal_diffusion 3.0 # Heat is retarded equal to Na
-dispersivities 20*0.0 # No dispersion
-dispersivities 0.0 # No dispersion
-diffusion_coefficient 0.3e-9 # m^2/s
-time_step 1.0e+10 # 317 years, 19 substeps will be used
SELECTED_OUTPUT
@ -121,8 +121,7 @@ END
#
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
-cells 60
-lengths 60*0.33333333333333333
-disp 60*0.0
-lengths 0.33333333333333333
-punch_cells 1-60
SELECTED_OUTPUT
-active true # See also PRINT; selected_output false

17
phreeqc3-examples/ex12a.out
View File

@ -72,12 +72,14 @@ Reading input data for simulation 1.
shifts 1
flow_direction diffusion
boundary_conditions constant closed
lengths 20*1.0
lengths 1.0
thermal_diffusion 3.0 # Heat is retarded equal to Na
dispersivities 20*0.0 # No dispersion
dispersivities 0.0 # No dispersion
diffusion_coefficient 0.3e-9 # m^2/s
time_step 1.0e+10 # 317 years, 19 substeps will be used
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
file ex12a.sel
high_precision true
reset false
@ -113,9 +115,10 @@ Reading input data for simulation 1.
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
2080 RETURN
END
WARNING:
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
SELECTED_OUTPUT
active false # See also PRINT; selected_output false
SOLUTION 1-57 24.0 mM KNO3
@ -130,15 +133,17 @@ Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
END
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
cells 60
lengths 60*0.33333333333333333
disp 60*0.0
lengths 0.33333333333333333
punch_cells 1-60
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: No dispersivities were read; disp = 0 assumed.
active true # See also PRINT; selected_output false
END
WARNING:
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
SOLUTION # Initial solution calculation for pure water
PRINT
reset false # Initial solution calculation not printed

198
phreeqc3-examples/ex12a.sel
View File

@ -1,46 +1,46 @@
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+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
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
16.5 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
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11
0.5 1.686181418171e+01 1.686133609177e+01 7.138663899857e+00 2.011377529319e+01 4.381717856911e-06 5.068336357465e-04
1.5 6.421492325340e+00 6.419558988190e+00 1.758044099841e+01 1.294968671940e+01 1.730376476405e-05 5.127073405303e-04
2.5 1.759908542190e+00 1.758534659760e+00 2.224146533045e+01 7.342808261286e+00 3.561257293522e-05 9.186006160950e-05
3.5 3.571924633149e-01 3.567054178272e-01 2.364329457695e+01 3.623408283676e+00 4.959925524492e-05 -3.682506955420e-05
4.5 5.490209784602e-02 5.479279662349e-02 2.394520720116e+01 1.538555967128e+00 5.006313596843e-05 -1.968447681349e-05
5.5 6.484238384543e-03 6.467124486913e-03 2.399353287478e+01 5.556625533107e-01 3.820767165772e-05 -4.051252484529e-06
6.5 5.926340099388e-04 5.906785139699e-04 2.399940932136e+01 1.684990632468e-01 2.262672987207e-05 -4.873052767447e-07
7.5 4.190926759329e-05 4.174299653563e-05 2.399995825706e+01 4.224784404205e-02 1.054699173424e-05 -3.900783490287e-08
8.5 2.276345752225e-06 2.265781715229e-06 2.399999773432e+01 8.664946370898e-03 3.823149392504e-06 -2.221207691281e-09
9.5 1.396593678491e-07 1.389123927339e-07 2.399999986120e+01 2.055609847093e-03
10.5 1.138869022165e-06 1.133447608928e-06 2.399999886666e+01 4.374443607424e-03
11.5 2.090811414807e-05 2.082226930681e-05 2.399997917782e+01 2.044715368547e-02
12.5 2.951795283095e-04 2.941575641842e-04 2.399970584244e+01 7.995922685934e-02
13.5 3.221164571556e-03 3.212049565156e-03 2.399678795017e+01 2.567109777338e-01
14.5 2.715473190776e-02 2.709461903648e-02 2.397290538005e+01 6.850286499837e-01
15.5 1.753541124074e-01 1.750694114115e-01 2.382493058644e+01 1.533872870595e+00
16.5 8.525032219987e-01 8.515834471066e-01 2.314841654904e+01 2.902126148036e+00
17.5 3.032149930886e+00 3.030261194922e+00 2.096973880002e+01 4.663139220088e+00
18.5 7.550952819370e+00 7.548456392627e+00 1.645154360353e+01 6.385483516912e+00
19.5 1.235834674267e+01 1.235529368932e+01 1.164470631042e+01 7.468268986451e+00
0.5 1.686181418171e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04
1.5 6.421492325340e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04
2.5 1.759908542190e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161036e-05
3.5 3.571924633149e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05
4.5 5.490209784602e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05
5.5 6.484238384543e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06
6.5 5.926340099388e-04 5.906785140030e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07
7.5 4.190926759329e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08
8.5 2.276345752225e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09
9.5 1.396593678491e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03
10.5 1.138869022165e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03
11.5 2.090811414807e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02
12.5 2.951795283095e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02
13.5 3.221164571556e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01
14.5 2.715473190776e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01
15.5 1.753541124074e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00
16.5 8.525032219987e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00
17.5 3.032149930886e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00
18.5 7.550952819370e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00
19.5 1.235834674267e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.5 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
@ -101,64 +101,64 @@
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
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305774e+01 2.173403386062e+01 2.265966136452e+00 2.269804666230e+01
0.5 1.732877229921e+01 1.732818349805e+01 6.671816494264e+00 2.011806700216e+01 9.000888655936e-08 3.998622946965e-05
0.833333 1.328083118520e+01 1.327977600372e+01 1.072022398538e+01 1.760855984591e+01
1.16667 9.764783867926e+00 9.763295612541e+00 1.423670437486e+01 1.521226338233e+01
1.5 6.876979953496e+00 6.875203671269e+00 1.712479631571e+01 1.296594983166e+01 1.040652508347e-06 5.706265745151e-05
1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775689e+01 1.089878644678e+01
2.16667 2.983957613890e+00 2.982233846720e+00 2.101776614195e+01 9.031332911126e+00
2.5 1.835670035543e+00 1.834219344991e+00 2.216578064515e+01 7.375218041904e+00 3.202792317384e-06 1.617537637820e-05
2.83333 1.078309641974e+00 1.077193213990e+00 2.292280677772e+01 5.933464823754e+00
3.16667 6.047271174932e-01 6.039348412011e-01 2.339606515202e+01 4.701369003147e+00
3.5 3.237687664602e-01 3.232468743784e-01 2.367675312021e+01 3.667790507022e+00 5.217031898322e-06 -3.366526105468e-06
3.83333 1.655091654568e-01 1.651883636903e-01 2.383481163209e+01 2.816693051599e+00
4.16667 8.080184013938e-02 8.061704169374e-02 2.391938295507e+01 2.128765894909e+00
4.5 3.768529740313e-02 3.758518698196e-02 2.396241481059e+01 1.582979760722e+00 5.639342374260e-06 -2.476867171957e-06
4.83333 1.679748180460e-02 1.674633341958e-02 2.398325366478e+01 1.157961083142e+00
5.16667 7.158658677381e-03 7.133952389501e-03 2.399286604629e+01 8.331082803344e-01
5.5 2.918406918575e-03 2.907101076281e-03 2.399709289797e+01 5.894142528778e-01 4.455972090574e-06 -4.912290738971e-07
5.83333 1.138704484326e-03 1.133794317495e-03 2.399886620500e+01 4.099953343102e-01
6.16667 4.254614095066e-04 4.234343197745e-04 2.399957656520e+01 2.803548753963e-01
6.5 1.523110829998e-04 1.515144734559e-04 2.399984848518e+01 1.884278508342e-01 2.697942284667e-06 -4.814123623066e-08
6.83333 5.227158937090e-05 5.197321094117e-05 2.399994802654e+01 1.244614394092e-01
7.16667 1.720693832796e-05 1.710029247352e-05 2.399998289953e+01 8.078687428780e-02
7.5 5.436060938942e-06 5.399649329853e-06 2.399999460021e+01 5.153218578890e-02 1.262649987381e-06 -2.664487697096e-09
7.83333 1.649088196500e-06 1.637200839026e-06 2.399999836269e+01 3.231618817415e-02
8.16667 4.806358161413e-07 4.769214583283e-07 2.399999952299e+01 1.995341519396e-02
8.5 1.346685591699e-07 1.335566667217e-07 2.399999986637e+01 1.218943044689e-02 2.986653165113e-07 -8.898264277299e-11
8.83333 3.634651795932e-08 3.602678702572e-08 2.399999996391e+01 7.477181954098e-03
9.16667 9.688299811041e-09 9.597459993551e-09 2.399999999035e+01 4.798414842273e-03
9.5 3.521245211305e-09 3.486099726033e-09 2.399999999646e+01 3.529705335038e-03
9.83333 5.266729327194e-09 5.215573622272e-09 2.399999999473e+01 3.350197790833e-03
10.1667 1.826814043527e-08 1.810189407769e-08 2.399999998184e+01 4.187174718005e-03
10.5 6.734157443551e-08 6.676538891465e-08 2.399999993318e+01 6.195634765137e-03
10.8333 2.402572726978e-07 2.383277269947e-07 2.399999976161e+01 9.768547400295e-03
11.1667 8.242629303642e-07 8.180678855293e-07 2.399999918186e+01 1.557488011750e-02
11.5 2.716856872536e-06 2.697812006066e-06 2.399999730210e+01 2.462240289775e-02
11.8333 8.598766108992e-06 8.542754913983e-06 2.399999145713e+01 3.834130427899e-02
12.1667 2.611765409409e-05 2.596020313789e-05 2.399997403965e+01 5.868256891991e-02
12.5 7.608821448518e-05 7.566556897109e-05 2.399992433424e+01 8.822180939102e-02
12.8333 2.124903883306e-04 2.114081363477e-04 2.399978859161e+01 1.302549940488e-01
13.1667 5.685276981636e-04 5.658869116205e-04 2.399943411275e+01 1.888677435751e-01
13.5 1.456485428304e-03 1.450352183710e-03 2.399854964736e+01 2.689553860813e-01
13.8333 3.570725868134e-03 3.557184501303e-03 2.399644281489e+01 3.761678784761e-01
14.1667 8.372605104386e-03 8.344221154090e-03 2.399165577803e+01 5.167533414725e-01
14.5 1.876649315304e-02 1.871009047534e-02 2.398128990844e+01 6.972776485195e-01
14.8333 4.018818935056e-02 4.008209925142e-02 2.395991789933e+01 9.242063091055e-01
15.1667 8.218523045868e-02 8.199665483520e-02 2.391800334335e+01 1.203349228726e+00
15.5 1.604251797218e-01 1.601089608972e-01 2.383989103682e+01 1.539188295216e+00
15.8333 2.987842293275e-01 2.982848391849e-01 2.370171515801e+01 1.934130436523e+00
16.1667 5.307560799654e-01 5.300144684729e-01 2.346998552817e+01 2.387751903536e+00
16.5 8.989923689127e-01 8.979578317854e-01 2.310204216430e+01 2.896119155483e+00
16.8333 1.451577886699e+00 1.450222207360e+00 2.254977778823e+01 3.451283515299e+00
17.1667 2.233968006248e+00 2.232295880183e+00 2.176770411504e+01 4.041046701768e+00
17.5 3.276605593426e+00 3.274654206834e+00 2.072534578821e+01 4.649079665426e+00
17.8333 4.580028375190e+00 4.577852592607e+00 1.942214740254e+01 5.255447192237e+00
18.1667 6.101260771518e+00 6.098908811286e+00 1.790109118428e+01 5.837547513116e+00
18.5 7.746551131291e+00 7.744044346473e+00 1.625595564982e+01 6.371424480902e+00
18.8333 9.375127720227e+00 9.372459479205e+00 1.462754051805e+01 6.833356874070e+00
19.1667 1.081617087842e+01 1.081332896014e+01 1.318667103814e+01 7.201583440730e+00
19.5 1.189712386893e+01 1.189412326749e+01 1.210587673166e+01 7.457991576084e+00
19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377772e+00
0.166667 2.173421305774e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01
0.5 1.732877229921e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885942481e-08 3.998622946025e-05
0.833333 1.328083118520e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01
1.16667 9.764783867926e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01
1.5 6.876979953496e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470932e-06 5.706265744738e-05
1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01
2.16667 2.983957613890e+00 2.982233846716e+00 2.101776614196e+01 9.031332911150e+00
2.5 1.835670035543e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299458e-06 1.617537638523e-05
2.83333 1.078309641974e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00
3.16667 6.047271174932e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00
3.5 3.237687664602e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892212e-06 -3.366526094922e-06
3.83333 1.655091654568e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00
4.16667 8.080184013938e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00
4.5 3.768529740313e-02 3.758518697825e-02 2.396241481061e+01 1.582979760724e+00 5.639342372492e-06 -2.476867168244e-06
4.83333 1.679748180460e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00
5.16667 7.158658677381e-03 7.133952391644e-03 2.399286604633e+01 8.331082803354e-01
5.5 2.918406918575e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089512e-06 -4.912290758281e-07
5.83333 1.138704484326e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01
6.16667 4.254614095066e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01
6.5 1.523110829998e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673548e-08
6.83333 5.227158937090e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01
7.16667 1.720693832796e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02
7.5 5.436060938942e-06 5.399649415898e-06 2.399999460027e+01 5.153218579103e-02 1.262649985252e-06 -2.664487783141e-09
7.83333 1.649088196500e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02
8.16667 4.806358161413e-07 4.769214798035e-07 2.399999952305e+01 1.995341519604e-02
8.5 1.346685591699e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268248e-11
8.83333 3.634651795932e-08 3.602679113545e-08 2.399999996396e+01 7.477181955864e-03
9.16667 9.688299811041e-09 9.597461159246e-09 2.399999999039e+01 4.798414843917e-03
9.5 3.521245211305e-09 3.486098607351e-09 2.399999999651e+01 3.529705336616e-03
9.83333 5.266729327194e-09 5.215572366278e-09 2.399999999478e+01 3.350197792357e-03
10.1667 1.826814043527e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03
10.5 6.734157443551e-08 6.676539459886e-08 2.399999993322e+01 6.195634766519e-03
10.8333 2.402572726978e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03
11.1667 8.242629303642e-07 8.180679126566e-07 2.399999918191e+01 1.557488011882e-02
11.5 2.716856872536e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02
11.8333 8.598766108992e-06 8.542755015543e-06 2.399999145719e+01 3.834130428025e-02
12.1667 2.611765409409e-05 2.596020332213e-05 2.399997403971e+01 5.868256892109e-02
12.5 7.608821448518e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02
12.8333 2.124903883306e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01
13.1667 5.685276981636e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01
13.5 1.456485428304e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01
13.8333 3.570725868134e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01
14.1667 8.372605104386e-03 8.344221152564e-03 2.399165577806e+01 5.167533414733e-01
14.5 1.876649315304e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01
14.8333 4.018818935056e-02 4.008209924661e-02 2.395991789935e+01 9.242063091066e-01
15.1667 8.218523045868e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00
15.5 1.604251797218e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00
15.8333 2.987842293275e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00
16.1667 5.307560799654e-01 5.300144684670e-01 2.346998552817e+01 2.387751903539e+00
16.5 8.989923689127e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00
16.8333 1.451577886699e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00
17.1667 2.233968006248e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00
17.5 3.276605593426e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00
17.8333 4.580028375190e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00
18.1667 6.101260771518e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00
18.5 7.746551131291e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00
18.8333 9.375127720227e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00
19.1667 1.081617087842e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00
19.5 1.189712386893e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+00
19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00
-99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00

4
phreeqc3-examples/ex13a
View File

@ -34,8 +34,8 @@ TRANSPORT
-time_step 3600
-boundary_conditions flux flux
-diffusion_coefficient 0.0
-lengths 20*0.1
-dispersivities 20*0.015
-lengths 0.1
-dispersivities 0.015
-stagnant 1 6.8e-6 0.3 0.1
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
END

48
phreeqc3-examples/ex13a.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.618 Equilibrium with O2(g)
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712
Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.618 Equilibrium with O2(g)
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
-----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.618 Adjusted to redox equilibrium
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.494e-19
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.163e-16
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
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
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.92 -65.12 1.80 NH3
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -298,13 +298,16 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 20*0.1
dispersivities 20*0.015
lengths 0.1
dispersivities 0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l
pH 7.0
@ -336,6 +339,7 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

8
phreeqc3-examples/ex13ac
View File

@ -34,8 +34,8 @@ TRANSPORT
-time_step 3600
-boundary_conditions flux flux
-diffusion_coefficient 0.0
-lengths 20*0.1
-dispersivities 20*0.015
-lengths 0.1
-dispersivities 0.015
-stagnant 1 6.8e-6 0.3 0.1
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
END
@ -228,8 +228,8 @@ TRANSPORT
-time_step 3600
-boundary_conditions flux flux
-diffusion_coefficient 0.0
-lengths 20*0.1
-dispersivities 20*0.015
-lengths 0.1
-dispersivities 0.015
-stagnant 5
END
SOLUTION 0 # Original solution reenters

60
phreeqc3-examples/ex13ac.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.618 Equilibrium with O2(g)
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712
Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.618 Equilibrium with O2(g)
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
-----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.618 Adjusted to redox equilibrium
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.494e-19
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.163e-16
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
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
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.92 -65.12 1.80 NH3
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -298,13 +298,16 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 20*0.1
dispersivities 20*0.015
lengths 0.1
dispersivities 0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l
pH 7.0
@ -337,9 +340,10 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
PRINT
user_graph false
TITLE Example 13C.--1 mmol/l NaCl/NO3 enters column with stagnant zones.
@ -815,13 +819,16 @@ Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 20*0.1
dispersivities 20*0.015
lengths 0.1
dispersivities 0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters
units mmol/l
pH 7.0
@ -851,6 +858,7 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

4
phreeqc3-examples/ex13b
View File

@ -55,8 +55,8 @@ TRANSPORT
-time_step 3600
-boundary_conditions flux flux
-diffusion_coefficient 0.0
-lengths 20*0.1
-dispersivities 20*0.015
-lengths 0.1
-dispersivities 0.015
-stagnant 1
END
SOLUTION 0 # Original solution reenters

48
phreeqc3-examples/ex13b.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.618 Equilibrium with O2(g)
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712
Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.618 Equilibrium with O2(g)
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
-----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.618 Adjusted to redox equilibrium
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.494e-19
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.163e-16
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
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
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.92 -65.12 1.80 NH3
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -418,13 +418,16 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 20*0.1
dispersivities 20*0.015
lengths 0.1
dispersivities 0.015
stagnant 1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters
units mmol/l
pH 7.0
@ -456,6 +459,7 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

4
phreeqc3-examples/ex13c
View File

@ -155,8 +155,8 @@ TRANSPORT
-time_step 3600
-boundary_conditions flux flux
-diffusion_coefficient 0.0
-lengths 20*0.1
-dispersivities 20*0.015
-lengths 0.1
-dispersivities 0.015
-stagnant 5
END
SOLUTION 0 # Original solution reenters

48
phreeqc3-examples/ex13c.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.618 Equilibrium with O2(g)
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712
Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.618 Equilibrium with O2(g)
pe = 13.622 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
-----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution----------------------------
pH = 7.000 Charge balance
pe = 13.618 Adjusted to redox equilibrium
pe = 13.622 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.494e-19
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.163e-16
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
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
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.28 -44.39 -3.10 H2
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.92 -65.12 1.80 NH3
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -738,13 +738,16 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 20*0.1
dispersivities 20*0.015
lengths 0.1
dispersivities 0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters
units mmol/l
pH 7.0
@ -776,6 +779,7 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

688
phreeqc3-examples/ex14.out
View File

@ -88,20 +88,20 @@ Initial solution 1. Brine
----------------------------Description of solution----------------------------
pH = 5.713
pe = 14.957 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 243334
Density (g/cm³) = 1.21644
Volume (L) = 1.13686
Viscosity (mPa s) = 1.95122
pe = 14.962 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 242995
Density (g/cm³) = 1.21629
Volume (L) = 1.13700
Viscosity (mPa s) = 1.95446
Activity of water = 0.785
Ionic strength (mol/kgw) = 7.267e+00
Ionic strength (mol/kgw) = 7.270e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.607e-03
Total alkalinity (eq/kg) = 3.608e-03
Total CO2 (mol/kg) = 3.960e-03
Temperature (°C) = 25.00
Electrical balance (eq) = -1.687e-15
Electrical balance (eq) = -3.249e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 11
Iterations = 14
Total H = 1.110160e+02
Total O = 5.553674e+01
@ -111,88 +111,86 @@ Initial solution 1. Brine
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00
OH- 8.877e-09 4.101e-09 -8.052 -8.387 -0.335 6.33
OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08
H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.666e-12 4.619e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.529e-12 7.772e-09 -11.069 -8.109 2.960 (0)
AsO4-3 2.782e-21 1.269e-14 -20.556 -13.896 6.659 (0)
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0)
AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.460 -143.734 0.727 35.46
CH4 0.000e+00 0.000e+00 -144.496 -143.769 0.727 35.46
C(4) 3.960e-03
MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
CO2 3.528e-04 1.064e-03 -3.453 -2.973 0.480 34.43
HCO3- 3.317e-04 1.918e-04 -3.479 -3.717 -0.238 37.31
NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
CO3-2 4.152e-08 4.646e-09 -7.382 -8.333 -0.951 10.19
(CO2)2 3.902e-09 2.080e-08 -8.409 -7.682 0.727 68.87
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43
HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
CO3-2 4.143e-08 4.635e-09 -7.383 -8.334 -0.951 10.19
(CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87
Ca 4.655e-01
Ca+2 4.625e-01 7.095e-01 -0.335 -0.149 0.186 -13.79
CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0)
CaOH+ 8.684e-09 4.771e-08 -8.061 -7.321 0.740 (0)
Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 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 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.243e-09 2.778e-06 -8.649 -5.556 3.093 (0)
HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.609e-01
Mg+2 1.583e-01 5.202e-01 -0.800 -0.284 0.517 -17.22
MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
MgOH+ 1.223e-06 7.653e-07 -5.913 -6.116 -0.204 (0)
MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
Mg+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0)
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
Na 5.402e+00
Na+ 5.400e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
O(0) 9.591e-05
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -140.852 -140.126 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.019 -141.354 -0.335 23.12
S-2 0.000e+00 0.000e+00 -147.546 -148.559 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -282.256 -281.530 0.727 30.09
H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09
S(6) 4.725e-03
CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
SO4-2 8.970e-04 4.455e-05 -3.047 -4.351 -1.304 35.42
MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0)
HSO4- 1.527e-09 8.387e-09 -8.816 -8.076 0.740 42.16
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0)
HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.19 -4.50 -4.31 CaSO4
Aragonite -0.15 -8.48 -8.34 CaCO3
Anhydrite -0.74 -5.01 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -140.93 -143.73 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
CH4(g) -140.97 -143.77 -2.80 CH4
CO2(g) -1.51 -2.97 -1.47 CO2
Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2
Epsomite -3.63 -5.37 -1.74 MgSO4:7H2O
Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
H2(g) -41.39 -44.49 -3.10 H2
Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.13 -147.07 -7.94 H2S
H2S(g) -139.68 -147.62 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl
Hexahydrite -3.70 -5.27 -1.57 MgSO4:6H2O
Kieserite -3.58 -4.74 -1.16 MgSO4:H2O
Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.26 -1.16 MgSO4:H2O
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
Sulfur -103.67 -98.79 4.88 S
Thenardite -2.94 -2.29 0.65 Na2SO4
Sulfur -104.21 -99.33 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -232,8 +230,8 @@ Using pure phase assemblage 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-01 1.059e-01 5.898e-03
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -2.953e-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 1.597e+00 -3.272e-03
-----------------------------Solution composition------------------------------
@ -241,27 +239,27 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -2.953e-03
As 2.500e-08 2.500e-08
C 3.968e-03 3.968e-03
Ca 4.626e-01 4.626e-01
Ca 4.622e-01 4.622e-01
Cl 6.642e+00 6.642e+00
Mg 1.639e-01 1.639e-01
Mg 1.642e-01 1.642e-01
Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03
----------------------------Description of solution----------------------------
pH = 5.720 Charge balance
pe = 14.950 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 243276
Density (g/cm³) = 1.21641
Volume (L) = 1.13685
Viscosity (mPa s) = 1.95167
pe = 14.955 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 242932
Density (g/cm³) = 1.21626
Volume (L) = 1.13699
Viscosity (mPa s) = 1.95495
Activity of water = 0.785
Ionic strength (mol/kgw) = 7.267e+00
Ionic strength (mol/kgw) = 7.270e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.623e-03
Total alkalinity (eq/kg) = 3.625e-03
Total CO2 (mol/kg) = 3.968e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.017e-09
Electrical balance (eq) = 3.117e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110160e+02
@ -272,89 +270,87 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -2.953e-03
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.710e-06 1.904e-06 -5.567 -5.720 -0.153 0.00
OH- 9.029e-09 4.171e-09 -8.044 -8.380 -0.335 6.33
H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00
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
As 2.500e-08
H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 8.675e-12 7.905e-09 -11.062 -8.102 2.960 (0)
H3AsO4 8.520e-12 4.541e-11 -11.070 -10.343 0.727 (0)
AsO4-3 2.878e-21 1.313e-14 -20.541 -13.882 6.659 (0)
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0)
H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0)
AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.470 -143.744 0.727 35.46
CH4 0.000e+00 0.000e+00 -144.506 -143.780 0.727 35.46
C(4) 3.968e-03
MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
CO2 3.448e-04 1.040e-03 -3.462 -2.983 0.480 34.43
HCO3- 3.297e-04 1.907e-04 -3.482 -3.720 -0.238 37.31
NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
CO3-2 4.198e-08 4.697e-09 -7.377 -8.328 -0.951 10.19
(CO2)2 3.727e-09 1.986e-08 -8.429 -7.702 0.727 68.87
Ca 4.626e-01
Ca+2 4.596e-01 7.050e-01 -0.338 -0.152 0.186 -13.79
CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0)
CaOH+ 8.776e-09 4.822e-08 -8.057 -7.317 0.740 (0)
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43
HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32
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
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
CO3-2 4.181e-08 4.678e-09 -7.379 -8.330 -0.951 10.19
(CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87
Ca 4.622e-01
Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
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
CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 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 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.205e-09 2.731e-06 -8.657 -5.564 3.093 (0)
HCl 2.202e-09 2.734e-06 -8.657 -5.563 3.094 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61
Mg 1.639e-01
Mg+2 1.613e-01 5.298e-01 -0.792 -0.276 0.517 -17.22
MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
MgOH+ 1.267e-06 7.927e-07 -5.897 -6.101 -0.204 (0)
MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.642e-01
Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
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
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
Na 5.402e+00
Na+ 5.400e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
O(0) 9.591e-05
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -140.866 -140.140 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.026 -141.361 -0.335 23.12
S-2 0.000e+00 0.000e+00 -147.545 -148.559 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -282.284 -281.557 0.727 30.09
H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09
S(6) 4.725e-03
CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
SO4-2 8.987e-04 4.464e-05 -3.046 -4.350 -1.304 35.42
MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0)
HSO4- 1.504e-09 8.262e-09 -8.823 -8.083 0.740 42.16
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50
SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0)
HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.19 -4.50 -4.31 CaSO4
Anhydrite -0.74 -5.02 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.94 -143.74 -2.80 CH4
CO2(g) -1.51 -2.98 -1.47 CO2
CH4(g) -140.98 -143.78 -2.80 CH4
CO2(g) -1.52 -2.98 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -3.63 -5.36 -1.74 MgSO4:7H2O
Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
H2(g) -41.39 -44.49 -3.10 H2
Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.15 -147.08 -7.94 H2S
H2S(g) -139.70 -147.63 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl
Hexahydrite -3.69 -5.26 -1.57 MgSO4:6H2O
Kieserite -3.57 -4.73 -1.16 MgSO4:H2O
Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.25 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -103.68 -98.80 4.88 S
Thenardite -2.94 -2.29 0.65 Na2SO4
Sulfur -104.22 -99.34 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -387,9 +383,9 @@ X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
NaX 9.013e-01 9.013e-01 9.013e-01 0.298
CaX2 4.039e-02 8.078e-02 8.078e-02 0.186
MgX2 8.941e-03 1.788e-02 1.788e-02 0.517
NaX 9.010e-01 9.010e-01 9.010e-01 0.298
CaX2 4.053e-02 8.105e-02 8.105e-02 0.186
MgX2 8.970e-03 1.794e-02 1.794e-02 0.517
------------------------------------------------------
Beginning of initial surface-composition calculations.
@ -400,7 +396,7 @@ Surface 1.
Diffuse Double Layer Surface-Complexation Model
Surf
5.629e-02 Surface charge, eq
5.630e-02 Surface charge, eq
3.018e-01 sigma, C/m²
4.360e-02 psi, V
-1.697e+00 -F*psi/RT
@ -415,11 +411,11 @@ Surf
Species Moles Fraction Molality Molality
SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226
SurfOH 8.733e-03 0.125 8.733e-03 -2.059
SurfHAsO4- 9.358e-04 0.013 9.358e-04 -3.029
SurfOHAsO4-3 7.091e-04 0.010 7.091e-04 -3.149
SurfH2AsO4 2.059e-04 0.003 2.059e-04 -3.686
SurfO- 2.942e-05 0.000 2.942e-05 -4.531
SurfOH 8.727e-03 0.125 8.727e-03 -2.059
SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029
SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150
SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686
SurfO- 2.938e-05 0.000 2.938e-05 -4.532
------------------
End of simulation.
@ -466,18 +462,18 @@ Initial solution 0. 20 x precipitation
----------------------------Description of solution----------------------------
pH = 4.600
pe = 16.018 Equilibrium with O2(g)
pe = 16.022 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 81
Density (g/cm³) = 0.99708
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89049
Viscosity (mPa s) = 0.89050
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.041e-03
Ionic strength (mol/kgw) = 1.036e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.631e-05
Total alkalinity (eq/kg) = -2.630e-05
Total CO2 (mol/kg) = 1.096e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 1.884e-16
Electrical balance (eq) = 1.978e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110125e+02
@ -492,80 +488,78 @@ Initial solution 0. 20 x precipitation
OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.518 -145.518 0.000 35.46
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46
C(4) 1.096e-05
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 24.58
CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
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
CO3-2 4.107e-13 3.558e-13 -12.386 -12.449 -0.062 -3.93
CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93
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
Ca 1.916e-04
Ca+2 1.872e-04 1.621e-04 -3.728 -3.790 -0.062 -18.14
CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0)
CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
CaOH+ 1.111e-12 1.071e-12 -11.954 -11.970 -0.016 (0)
CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
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)
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
Cl 1.337e-04
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
HCl 1.114e-09 1.116e-09 -8.953 -8.953 0.000 (0)
HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
Mg 3.580e-05
Mg+2 3.426e-05 2.970e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
MgOH+ 4.448e-12 4.293e-12 -11.352 -11.367 -0.015 (0)
MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
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
Na 1.227e-04
Na+ 1.225e-04 1.181e-04 -3.912 -3.928 -0.016 -1.48
NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73
Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96
Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
O(0) 5.111e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -137.253 -137.253 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.578 -139.594 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.850 -147.912 -0.063 (0)
(H2S)2 0.000e+00 0.000e+00 -275.783 -275.783 0.000 30.09
H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27
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 -147.950 -0.062 (0)
(H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09
S(6) 2.351e-04
SO4-2 2.283e-04 1.977e-04 -3.641 -3.704 -0.063 14.53
CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
HSO4- 5.007e-07 4.828e-07 -6.300 -6.316 -0.016 40.28
NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0)
Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96
SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -3.18 -7.49 -4.31 CaSO4
Aragonite -7.90 -16.24 -8.34 CaCO3
Anhydrite -3.22 -7.50 -4.28 CaSO4
Aragonite -7.91 -16.24 -8.34 CaCO3
Calcite -7.76 -16.24 -8.48 CaCO3
CH4(g) -142.72 -145.52 -2.80 CH4
CH4(g) -142.75 -145.55 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite -16.13 -33.21 -17.08 CaMg(CO3)2
Dolomite -16.13 -33.22 -17.08 CaMg(CO3)2
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O
Gypsum -2.95 -7.49 -4.55 CaSO4:2H2O
H2(g) -41.28 -44.39 -3.10 H2
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -136.26 -144.19 -7.94 H2S
H2S(g) -136.30 -144.23 -7.94 H2S
Halite -9.39 -7.82 1.57 NaCl
Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O
Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O
Kieserite -7.07 -8.23 -1.16 MgSO4:H2O
Mirabilite -10.85 -11.56 -0.71 Na2SO4:10H2O
Mirabilite -10.32 -11.56 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -100.90 -96.02 4.88 S
Thenardite -12.21 -11.56 0.65 Na2SO4
Sulfur -100.93 -96.05 4.88 S
Thenardite -11.26 -11.56 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -584,124 +578,122 @@ Using pure phase assemblage 0.
Moles in assemblage
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 -4.031e-03
Calcite 0.00 -8.48 -8.48 1.000e-01 9.975e-02 -2.516e-04
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.377e-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 9.974e-02 -2.569e-04
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.049e-03 7.049e-03
Ca 1.821e-03 1.821e-03
C 7.051e-03 7.051e-03
Ca 1.824e-03 1.824e-03
Cl 1.337e-04 1.337e-04
Mg 1.413e-03 1.413e-03
Mg 1.411e-03 1.411e-03
Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04
----------------------------Description of solution----------------------------
pH = 7.046 Charge balance
pe = 13.571 Adjusted to redox equilibrium
pH = 7.047 Charge balance
pe = 13.576 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99746
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89566
Viscosity (mPa s) = 0.89550
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.663e-03
Ionic strength (mol/kgw) = 9.649e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.987e-03
Total CO2 (mol/kg) = 7.049e-03
Total alkalinity (eq/kg) = 5.989e-03
Total CO2 (mol/kg) = 7.051e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 1.893e-15
Electrical balance (eq) = 2.051e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110125e+02
Total O = 5.552477e+01
Total O = 5.552478e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.249e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04
H+ 9.828e-08 8.987e-08 -7.008 -7.046 -0.039 0.00
OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04
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
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
C(4) 7.049e-03
HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.051e-03
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
MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -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
CO3-2 4.116e-06 2.778e-06 -5.386 -5.556 -0.171 -3.67
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
NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73
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
Ca 1.821e-03
Ca+2 1.768e-03 1.192e-03 -2.753 -2.924 -0.171 -17.93
CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
Ca 1.824e-03
Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69
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
CaOH+ 2.437e-09 2.201e-09 -8.613 -8.657 -0.044 (0)
CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0)
CaOH+ 2.435e-09 2.200e-09 -8.613 -8.658 -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 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.699e-12 3.735e-12 -11.432 -11.428 0.004 (0)
HCl 3.698e-12 3.733e-12 -11.432 -11.428 0.004 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
Mg 1.413e-03
Mg+2 1.320e-03 8.958e-04 -2.879 -3.048 -0.168 -21.62
MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.411e-03
Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53
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
MgOH+ 3.981e-08 3.618e-08 -7.400 -7.441 -0.041 (0)
Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
MgOH+ 3.979e-08 3.617e-08 -7.400 -7.442 -0.041 (0)
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
Na 1.227e-04
Na+ 1.220e-04 1.104e-04 -3.914 -3.957 -0.044 -1.38
NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73
NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98
Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96
Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.943 -148.115 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -285.976 -285.975 0.001 30.09
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09
S(6) 2.351e-04
SO4-2 1.852e-04 1.243e-04 -3.732 -3.905 -0.173 14.68
MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98
Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0)
Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96
SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.51 -6.83 -4.31 CaSO4
Anhydrite -2.56 -6.84 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.72 -143.52 -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
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.22 -6.95 -1.74 MgSO4:7H2O
Gypsum -2.28 -6.83 -4.55 CaSO4:2H2O
H2(g) -41.28 -44.39 -3.10 H2
Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.35 -149.29 -7.94 H2S
H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.39 -6.95 -1.57 MgSO4:6H2O
Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -105.99 -101.11 4.88 S
Thenardite -12.47 -11.82 0.65 Na2SO4
Sulfur -106.03 -101.15 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -949,16 +941,16 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 4.124e-07
Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 3.988e-07
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Surf
2.454e-03 Surface charge, eq
1.315e-02 sigma, C/m²
5.023e-02 psi, V
2.452e-03 Surface charge, eq
1.314e-02 sigma, C/m²
5.022e-02 psi, V
-1.955e+00 -F*psi/RT
1.416e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
@ -970,12 +962,12 @@ Surf
Mole Log
Species Moles Fraction Molality Molality
SurfOH 5.085e-02 0.726 5.085e-02 -1.294
SurfOH 5.085e-02 0.726 5.086e-02 -1.294
SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899
SurfO- 4.691e-03 0.067 4.691e-03 -2.329
SurfOHAsO4-3 1.827e-03 0.026 1.827e-03 -2.738
SurfHAsO4- 2.523e-06 0.000 2.523e-06 -5.598
SurfH2AsO4 2.027e-08 0.000 2.027e-08 -7.693
SurfO- 4.692e-03 0.067 4.693e-03 -2.329
SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738
SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598
SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694
-----------------------------Exchange composition------------------------------
@ -984,37 +976,37 @@ X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.366e-01 6.733e-01 6.733e-01 -0.171
MgX2 1.629e-01 3.258e-01 3.258e-01 -0.168
NaX 9.540e-04 9.540e-04 9.540e-04 -0.043
CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171
MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168
NaX 9.536e-04 9.536e-04 9.536e-04 -0.043
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.838e-10 1.838e-10
C 7.048e-03 7.048e-03
Ca 1.799e-03 1.799e-03
As 1.837e-10 1.837e-10
C 7.050e-03 7.050e-03
Ca 1.803e-03 1.803e-03
Cl 1.337e-04 1.337e-04
Mg 1.434e-03 1.434e-03
Mg 1.431e-03 1.431e-03
Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04
----------------------------Description of solution----------------------------
pH = 7.046 Charge balance
pe = 13.572 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 601
pe = 13.576 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99746
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89566
Viscosity (mPa s) = 0.89550
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.659e-03
Ionic strength (mol/kgw) = 9.645e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.985e-03
Total CO2 (mol/kg) = 7.048e-03
Total alkalinity (eq/kg) = 5.987e-03
Total CO2 (mol/kg) = 7.050e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 7.192e-09
Electrical balance (eq) = 7.167e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11
Total H = 1.110125e+02
@ -1026,88 +1018,86 @@ X 1.000e+00 mol
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04
H+ 9.838e-08 8.997e-08 -7.007 -7.046 -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
As 1.838e-10
HAsO4-2 1.145e-10 7.627e-11 -9.941 -10.118 -0.177 (0)
H2AsO4- 6.927e-11 6.258e-11 -10.159 -10.204 -0.044 (0)
AsO4-3 6.694e-15 2.681e-15 -14.174 -14.572 -0.397 (0)
H3AsO4 9.762e-16 9.783e-16 -15.010 -15.010 0.001 (0)
As 1.837e-10
HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0)
H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0)
AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0)
H3AsO4 9.752e-16 9.773e-16 -15.011 -15.010 0.001 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
C(4) 7.048e-03
HCO3- 5.871e-03 5.322e-03 -2.231 -2.274 -0.043 24.65
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.050e-03
HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43
MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60
CO3-2 4.110e-06 2.774e-06 -5.386 -5.557 -0.171 -3.67
MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
CO3-2 4.113e-06 2.776e-06 -5.386 -5.557 -0.171 -3.67
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
(CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87
Ca 1.799e-03
Ca+2 1.747e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93
CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60
Ca 1.803e-03
Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0)
CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -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 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.703e-12 3.739e-12 -11.431 -11.427 0.004 (0)
HCl 3.702e-12 3.737e-12 -11.432 -11.427 0.004 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
Mg 1.434e-03
Mg+2 1.339e-03 9.091e-04 -2.873 -3.041 -0.168 -21.62
MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
MgOH+ 4.035e-08 3.668e-08 -7.394 -7.436 -0.041 (0)
Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.431e-03
Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0)
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
Na 1.227e-04
Na+ 1.221e-04 1.104e-04 -3.913 -3.957 -0.043 -1.38
NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73
NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98
Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96
Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.943 -148.116 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -285.975 -285.974 0.001 30.09
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09
S(6) 2.351e-04
SO4-2 1.851e-04 1.243e-04 -3.733 -3.906 -0.173 14.68
MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98
Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
HSO4- 1.203e-09 1.087e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -0.044 (0)
Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96
SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.52 -6.83 -4.31 CaSO4
Anhydrite -2.57 -6.84 -4.28 CaSO4
Aragonite -0.15 -8.49 -8.34 CaCO3
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -140.72 -143.52 -2.80 CH4
CH4(g) -140.75 -143.55 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.21 -6.95 -1.74 MgSO4:7H2O
Gypsum -2.29 -6.83 -4.55 CaSO4:2H2O
H2(g) -41.28 -44.39 -3.10 H2
Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.35 -149.29 -7.94 H2S
H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.38 -6.95 -1.57 MgSO4:6H2O
Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -105.99 -101.11 4.88 S
Thenardite -12.47 -11.82 0.65 Na2SO4
Sulfur -106.03 -101.15 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.

402
phreeqc3-examples/ex14.sel
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@ -1,202 +1,202 @@
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
1 4.6256e-01 1.6385e-01 5.4020e+00 2.5000e-02 5.7204e+00 0.0000e+00
1 3.3952e-04 2.8361e-04 9.8901e-02 6.9283e-04 7.1612e+00 1.8508e+00
2 2.8743e-05 2.0924e-05 2.4018e-02 7.7786e-02 8.6174e+00 1.8507e+00
3 1.4707e-05 9.6112e-06 1.4378e-02 6.0780e-01 9.1603e+00 1.8501e+00
4 1.2777e-05 8.0708e-06 1.2262e-02 1.0679e+00 9.3114e+00 1.8491e+00
5 1.2370e-05 7.7447e-06 1.1473e-02 1.2573e+00 9.3550e+00 1.8478e+00
6 1.2393e-05 7.7613e-06 1.1090e-02 1.2861e+00 9.3603e+00 1.8465e+00
7 1.2586e-05 7.9125e-06 1.0865e-02 1.2432e+00 9.3502e+00 1.8453e+00
8 1.2858e-05 8.1266e-06 1.0710e-02 1.1733e+00 9.3338e+00 1.8441e+00
9 1.3173e-05 8.3742e-06 1.0588e-02 1.0961e+00 9.3147e+00 1.8430e+00
10 1.3514e-05 8.6428e-06 1.0483e-02 1.0197e+00 9.2945e+00 1.8420e+00
11 1.3875e-05 8.9269e-06 1.0388e-02 9.4708e-01 9.2741e+00 1.8410e+00
12 1.4253e-05 9.2246e-06 1.0300e-02 8.7909e-01 9.2537e+00 1.8402e+00
13 1.4647e-05 9.5351e-06 1.0217e-02 8.1586e-01 9.2333e+00 1.8393e+00
14 1.5058e-05 9.8588e-06 1.0139e-02 7.5715e-01 9.2130e+00 1.8386e+00
15 1.5486e-05 1.0196e-05 1.0064e-02 7.0268e-01 9.1929e+00 1.8379e+00
16 1.5933e-05 1.0548e-05 9.9931e-03 6.5211e-01 9.1728e+00 1.8372e+00
17 1.6399e-05 1.0915e-05 9.9253e-03 6.0514e-01 9.1528e+00 1.8366e+00
18 1.6885e-05 1.1298e-05 9.8605e-03 5.6148e-01 9.1329e+00 1.8361e+00
19 1.7394e-05 1.1698e-05 9.7984e-03 5.2089e-01 9.1130e+00 1.8355e+00
20 1.7925e-05 1.2117e-05 9.7388e-03 4.8313e-01 9.0931e+00 1.8351e+00
21 1.8482e-05 1.2555e-05 9.6816e-03 4.4798e-01 9.0733e+00 1.8346e+00
22 1.9064e-05 1.3014e-05 9.6267e-03 4.1527e-01 9.0534e+00 1.8342e+00
23 1.9675e-05 1.3496e-05 9.5738e-03 3.8480e-01 9.0336e+00 1.8338e+00
24 2.0316e-05 1.4000e-05 9.5229e-03 3.5643e-01 9.0137e+00 1.8335e+00
25 2.0988e-05 1.4530e-05 9.4738e-03 3.3000e-01 8.9937e+00 1.8331e+00
26 2.1695e-05 1.5086e-05 9.4263e-03 3.0538e-01 8.9737e+00 1.8328e+00
27 2.2438e-05 1.5671e-05 9.3805e-03 2.8245e-01 8.9536e+00 1.8325e+00
28 2.3219e-05 1.6287e-05 9.3362e-03 2.6110e-01 8.9335e+00 1.8323e+00
29 2.4042e-05 1.6935e-05 9.2932e-03 2.4122e-01 8.9132e+00 1.8320e+00
30 2.4909e-05 1.7617e-05 9.2515e-03 2.2270e-01 8.8929e+00 1.8318e+00
31 2.5823e-05 1.8337e-05 9.2111e-03 2.0548e-01 8.8724e+00 1.8316e+00
32 2.6788e-05 1.9097e-05 9.1717e-03 1.8944e-01 8.8518e+00 1.8314e+00
33 2.7806e-05 1.9900e-05 9.1334e-03 1.7453e-01 8.8311e+00 1.8312e+00
34 2.8884e-05 2.0748e-05 9.0961e-03 1.6067e-01 8.8102e+00 1.8311e+00
35 3.0023e-05 2.1645e-05 9.0596e-03 1.4779e-01 8.7892e+00 1.8309e+00
36 3.1229e-05 2.2595e-05 9.0239e-03 1.3582e-01 8.7680e+00 1.8308e+00
37 3.2508e-05 2.3602e-05 8.9890e-03 1.2471e-01 8.7466e+00 1.8307e+00
38 3.3864e-05 2.4669e-05 8.9546e-03 1.1441e-01 8.7251e+00 1.8306e+00
39 3.5303e-05 2.5803e-05 8.9209e-03 1.0485e-01 8.7033e+00 1.8305e+00
40 3.6832e-05 2.7006e-05 8.8876e-03 9.6002e-02 8.6813e+00 1.8304e+00
41 3.8458e-05 2.8287e-05 8.8547e-03 8.7806e-02 8.6592e+00 1.8303e+00
42 4.0188e-05 2.9649e-05 8.8222e-03 8.0224e-02 8.6368e+00 1.8302e+00
43 4.2032e-05 3.1101e-05 8.7899e-03 7.3217e-02 8.6141e+00 1.8301e+00
44 4.3998e-05 3.2648e-05 8.7578e-03 6.6745e-02 8.5912e+00 1.8300e+00
45 4.6096e-05 3.4300e-05 8.7257e-03 6.0774e-02 8.5681e+00 1.8300e+00
46 4.8338e-05 3.6065e-05 8.6936e-03 5.5271e-02 8.5447e+00 1.8299e+00
47 5.0735e-05 3.7952e-05 8.6614e-03 5.0203e-02 8.5210e+00 1.8299e+00
48 5.3302e-05 3.9973e-05 8.6290e-03 4.5543e-02 8.4970e+00 1.8298e+00
49 5.6053e-05 4.2138e-05 8.5962e-03 4.1261e-02 8.4727e+00 1.8298e+00
50 5.9004e-05 4.4460e-05 8.5630e-03 3.7331e-02 8.4482e+00 1.8298e+00
51 6.2172e-05 4.6954e-05 8.5292e-03 3.3730e-02 8.4233e+00 1.8297e+00
52 6.5579e-05 4.9635e-05 8.4948e-03 3.0434e-02 8.3981e+00 1.8297e+00
53 6.9245e-05 5.2519e-05 8.4594e-03 2.7421e-02 8.3725e+00 1.8297e+00
54 7.3194e-05 5.5626e-05 8.4231e-03 2.4671e-02 8.3466e+00 1.8296e+00
55 7.7453e-05 5.8977e-05 8.3857e-03 2.2164e-02 8.3204e+00 1.8296e+00
56 8.2051e-05 6.2594e-05 8.3469e-03 1.9883e-02 8.2938e+00 1.8296e+00
57 8.7021e-05 6.6503e-05 8.3065e-03 1.7809e-02 8.2668e+00 1.8296e+00
58 9.2398e-05 7.0732e-05 8.2644e-03 1.5929e-02 8.2395e+00 1.8296e+00
59 9.8221e-05 7.5312e-05 8.2204e-03 1.4225e-02 8.2118e+00 1.8296e+00
60 1.0453e-04 8.0276e-05 8.1742e-03 1.2685e-02 8.1837e+00 1.8295e+00
61 1.1139e-04 8.5662e-05 8.1255e-03 1.1295e-02 8.1552e+00 1.8295e+00
62 1.1883e-04 9.1512e-05 8.0740e-03 1.0043e-02 8.1264e+00 1.8295e+00
63 1.2692e-04 9.7871e-05 8.0194e-03 8.9176e-03 8.0972e+00 1.8295e+00
64 1.3572e-04 1.0479e-04 7.9615e-03 7.9074e-03 8.0676e+00 1.8295e+00
65 1.4531e-04 1.1232e-04 7.8998e-03 7.0025e-03 8.0376e+00 1.8295e+00
66 1.5576e-04 1.2053e-04 7.8339e-03 6.1938e-03 8.0073e+00 1.8295e+00
67 1.6715e-04 1.2947e-04 7.7634e-03 5.4724e-03 7.9767e+00 1.8295e+00
68 1.7957e-04 1.3923e-04 7.6880e-03 4.8303e-03 7.9457e+00 1.8295e+00
69 1.9312e-04 1.4987e-04 7.6070e-03 4.2599e-03 7.9145e+00 1.8295e+00
70 2.0791e-04 1.6148e-04 7.5201e-03 3.7544e-03 7.8829e+00 1.8295e+00
71 2.2405e-04 1.7414e-04 7.4267e-03 3.3072e-03 7.8512e+00 1.8295e+00
72 2.4165e-04 1.8794e-04 7.3263e-03 2.9125e-03 7.8192e+00 1.8295e+00
73 2.6084e-04 2.0298e-04 7.2184e-03 2.5648e-03 7.7871e+00 1.8295e+00
74 2.8173e-04 2.1936e-04 7.1025e-03 2.2592e-03 7.7550e+00 1.8295e+00
75 3.0447e-04 2.3717e-04 6.9780e-03 1.9910e-03 7.7227e+00 1.8295e+00
76 3.2916e-04 2.5651e-04 6.8445e-03 1.7562e-03 7.6906e+00 1.8295e+00
77 3.5593e-04 2.7746e-04 6.7016e-03 1.5510e-03 7.6586e+00 1.8295e+00
78 3.8489e-04 3.0012e-04 6.5490e-03 1.3719e-03 7.6267e+00 1.8295e+00
79 4.1612e-04 3.2455e-04 6.3865e-03 1.2158e-03 7.5952e+00 1.8295e+00
80 4.4921e-04 3.5135e-04 6.2131e-03 1.0797e-03 7.5639e+00 1.8294e+00
81 4.8440e-04 3.8036e-04 6.0296e-03 9.6124e-04 7.5331e+00 1.8294e+00
82 5.2193e-04 4.1133e-04 5.8365e-03 8.5849e-04 7.5029e+00 1.8294e+00
83 5.6173e-04 4.4421e-04 5.6339e-03 7.6947e-04 7.4733e+00 1.8294e+00
84 6.0373e-04 4.7895e-04 5.4226e-03 6.9239e-04 7.4446e+00 1.8294e+00
85 6.4779e-04 5.1543e-04 5.2033e-03 6.2570e-04 7.4168e+00 1.8294e+00
86 6.9375e-04 5.5350e-04 4.9771e-03 5.6799e-04 7.3899e+00 1.8294e+00
87 7.4137e-04 5.9299e-04 4.7452e-03 5.1806e-04 7.3642e+00 1.8294e+00
88 7.9038e-04 6.3365e-04 4.5090e-03 4.7486e-04 7.3395e+00 1.8294e+00
89 8.4047e-04 6.7522e-04 4.2701e-03 4.3745e-04 7.3160e+00 1.8294e+00
90 8.9128e-04 7.1741e-04 4.0300e-03 4.0506e-04 7.2938e+00 1.8294e+00
91 9.4245e-04 7.5991e-04 3.7906e-03 3.7698e-04 7.2728e+00 1.8294e+00
92 9.9360e-04 8.0239e-04 3.5534e-03 3.5262e-04 7.2531e+00 1.8294e+00
93 1.0443e-03 8.4453e-04 3.3202e-03 3.3148e-04 7.2346e+00 1.8294e+00
94 1.0943e-03 8.8602e-04 3.0925e-03 3.1310e-04 7.2174e+00 1.8294e+00
95 1.1431e-03 9.2656e-04 2.8716e-03 2.9711e-04 7.2015e+00 1.8294e+00
96 1.1905e-03 9.6588e-04 2.6589e-03 2.8319e-04 7.1867e+00 1.8294e+00
97 1.2361e-03 1.0038e-03 2.4553e-03 2.7106e-04 7.1731e+00 1.8294e+00
98 1.2799e-03 1.0400e-03 2.2616e-03 2.6046e-04 7.1606e+00 1.8294e+00
99 1.3214e-03 1.0745e-03 2.0784e-03 2.5120e-04 7.1492e+00 1.8294e+00
100 1.3608e-03 1.1070e-03 1.9062e-03 2.4311e-04 7.1388e+00 1.8294e+00
101 1.3978e-03 1.1376e-03 1.7450e-03 2.3602e-04 7.1293e+00 1.8294e+00
102 1.4324e-03 1.1662e-03 1.5950e-03 2.2980e-04 7.1207e+00 1.8294e+00
103 1.4647e-03 1.1928e-03 1.4560e-03 2.2435e-04 7.1129e+00 1.8294e+00
104 1.4945e-03 1.2174e-03 1.3277e-03 2.1956e-04 7.1058e+00 1.8294e+00
105 1.5221e-03 1.2400e-03 1.2098e-03 2.1535e-04 7.0994e+00 1.8294e+00
106 1.5475e-03 1.2608e-03 1.1017e-03 2.1164e-04 7.0937e+00 1.8294e+00
107 1.5708e-03 1.2798e-03 1.0030e-03 2.0838e-04 7.0886e+00 1.8294e+00
108 1.5920e-03 1.2972e-03 9.1322e-04 2.0551e-04 7.0839e+00 1.8294e+00
109 1.6114e-03 1.3129e-03 8.3166e-04 2.0298e-04 7.0798e+00 1.8294e+00
110 1.6290e-03 1.3272e-03 7.5778e-04 2.0074e-04 7.0760e+00 1.8294e+00
111 1.6450e-03 1.3400e-03 6.9101e-04 1.9877e-04 7.0727e+00 1.8294e+00
112 1.6594e-03 1.3517e-03 6.3079e-04 1.9703e-04 7.0697e+00 1.8294e+00
113 1.6725e-03 1.3621e-03 5.7656e-04 1.9549e-04 7.0671e+00 1.8294e+00
114 1.6843e-03 1.3715e-03 5.2782e-04 1.9413e-04 7.0647e+00 1.8294e+00
115 1.6949e-03 1.3799e-03 4.8406e-04 1.9293e-04 7.0626e+00 1.8294e+00
116 1.7045e-03 1.3874e-03 4.4483e-04 1.9187e-04 7.0607e+00 1.8294e+00
117 1.7131e-03 1.3941e-03 4.0970e-04 1.9093e-04 7.0590e+00 1.8294e+00
118 1.7208e-03 1.4000e-03 3.7828e-04 1.9010e-04 7.0575e+00 1.8294e+00
119 1.7277e-03 1.4054e-03 3.5020e-04 1.8937e-04 7.0562e+00 1.8294e+00
120 1.7340e-03 1.4101e-03 3.2512e-04 1.8872e-04 7.0550e+00 1.8294e+00
121 1.7396e-03 1.4143e-03 3.0275e-04 1.8814e-04 7.0540e+00 1.8294e+00
122 1.7446e-03 1.4180e-03 2.8280e-04 1.8763e-04 7.0530e+00 1.8294e+00
123 1.7491e-03 1.4212e-03 2.6502e-04 1.8718e-04 7.0522e+00 1.8294e+00
124 1.7531e-03 1.4241e-03 2.4918e-04 1.8678e-04 7.0515e+00 1.8294e+00
125 1.7567e-03 1.4267e-03 2.3508e-04 1.8643e-04 7.0508e+00 1.8294e+00
126 1.7600e-03 1.4289e-03 2.2253e-04 1.8611e-04 7.0502e+00 1.8294e+00
127 1.7629e-03 1.4309e-03 2.1137e-04 1.8584e-04 7.0497e+00 1.8294e+00
128 1.7656e-03 1.4326e-03 2.0144e-04 1.8559e-04 7.0493e+00 1.8294e+00
129 1.7679e-03 1.4341e-03 1.9262e-04 1.8537e-04 7.0489e+00 1.8294e+00
130 1.7700e-03 1.4354e-03 1.8477e-04 1.8518e-04 7.0485e+00 1.8294e+00
131 1.7720e-03 1.4366e-03 1.7780e-04 1.8501e-04 7.0482e+00 1.8294e+00
132 1.7737e-03 1.4376e-03 1.7161e-04 1.8486e-04 7.0479e+00 1.8294e+00
133 1.7753e-03 1.4384e-03 1.6611e-04 1.8473e-04 7.0477e+00 1.8294e+00
134 1.7767e-03 1.4391e-03 1.6123e-04 1.8461e-04 7.0474e+00 1.8294e+00
135 1.7780e-03 1.4398e-03 1.5689e-04 1.8451e-04 7.0472e+00 1.8294e+00
136 1.7791e-03 1.4403e-03 1.5304e-04 1.8441e-04 7.0471e+00 1.8294e+00
137 1.7802e-03 1.4407e-03 1.4962e-04 1.8433e-04 7.0469e+00 1.8294e+00
138 1.7812e-03 1.4411e-03 1.4658e-04 1.8426e-04 7.0468e+00 1.8294e+00
139 1.7821e-03 1.4414e-03 1.4389e-04 1.8420e-04 7.0467e+00 1.8294e+00
140 1.7829e-03 1.4416e-03 1.4150e-04 1.8414e-04 7.0466e+00 1.8294e+00
141 1.7836e-03 1.4418e-03 1.3938e-04 1.8409e-04 7.0465e+00 1.8294e+00
142 1.7843e-03 1.4420e-03 1.3749e-04 1.8405e-04 7.0464e+00 1.8294e+00
143 1.7849e-03 1.4421e-03 1.3582e-04 1.8401e-04 7.0463e+00 1.8294e+00
144 1.7855e-03 1.4421e-03 1.3434e-04 1.8398e-04 7.0462e+00 1.8294e+00
145 1.7861e-03 1.4422e-03 1.3302e-04 1.8395e-04 7.0462e+00 1.8294e+00
146 1.7866e-03 1.4422e-03 1.3186e-04 1.8392e-04 7.0461e+00 1.8294e+00
147 1.7871e-03 1.4422e-03 1.3082e-04 1.8390e-04 7.0461e+00 1.8294e+00
148 1.7875e-03 1.4421e-03 1.2990e-04 1.8388e-04 7.0461e+00 1.8294e+00
149 1.7879e-03 1.4421e-03 1.2909e-04 1.8386e-04 7.0460e+00 1.8294e+00
150 1.7883e-03 1.4420e-03 1.2837e-04 1.8385e-04 7.0460e+00 1.8294e+00
151 1.7887e-03 1.4419e-03 1.2772e-04 1.8384e-04 7.0460e+00 1.8294e+00
152 1.7891e-03 1.4418e-03 1.2716e-04 1.8382e-04 7.0459e+00 1.8294e+00
153 1.7894e-03 1.4417e-03 1.2665e-04 1.8381e-04 7.0459e+00 1.8294e+00
154 1.7897e-03 1.4416e-03 1.2620e-04 1.8381e-04 7.0459e+00 1.8294e+00
155 1.7901e-03 1.4415e-03 1.2581e-04 1.8380e-04 7.0459e+00 1.8294e+00
156 1.7904e-03 1.4413e-03 1.2545e-04 1.8379e-04 7.0459e+00 1.8294e+00
157 1.7906e-03 1.4412e-03 1.2514e-04 1.8379e-04 7.0459e+00 1.8294e+00
158 1.7909e-03 1.4410e-03 1.2486e-04 1.8378e-04 7.0459e+00 1.8294e+00
159 1.7912e-03 1.4409e-03 1.2462e-04 1.8378e-04 7.0459e+00 1.8294e+00
160 1.7915e-03 1.4407e-03 1.2440e-04 1.8378e-04 7.0459e+00 1.8294e+00
161 1.7917e-03 1.4405e-03 1.2421e-04 1.8378e-04 7.0458e+00 1.8294e+00
162 1.7920e-03 1.4404e-03 1.2404e-04 1.8377e-04 7.0458e+00 1.8294e+00
163 1.7922e-03 1.4402e-03 1.2388e-04 1.8377e-04 7.0458e+00 1.8294e+00
164 1.7924e-03 1.4400e-03 1.2375e-04 1.8377e-04 7.0458e+00 1.8294e+00
165 1.7927e-03 1.4399e-03 1.2363e-04 1.8377e-04 7.0458e+00 1.8294e+00
166 1.7929e-03 1.4397e-03 1.2352e-04 1.8377e-04 7.0458e+00 1.8294e+00
167 1.7931e-03 1.4395e-03 1.2343e-04 1.8377e-04 7.0458e+00 1.8294e+00
168 1.7933e-03 1.4394e-03 1.2334e-04 1.8377e-04 7.0458e+00 1.8294e+00
169 1.7935e-03 1.4392e-03 1.2327e-04 1.8377e-04 7.0458e+00 1.8294e+00
170 1.7938e-03 1.4390e-03 1.2320e-04 1.8377e-04 7.0458e+00 1.8294e+00
171 1.7940e-03 1.4388e-03 1.2315e-04 1.8377e-04 7.0458e+00 1.8294e+00
172 1.7942e-03 1.4387e-03 1.2309e-04 1.8378e-04 7.0458e+00 1.8294e+00
173 1.7944e-03 1.4385e-03 1.2305e-04 1.8378e-04 7.0458e+00 1.8294e+00
174 1.7946e-03 1.4383e-03 1.2301e-04 1.8378e-04 7.0458e+00 1.8294e+00
175 1.7948e-03 1.4381e-03 1.2297e-04 1.8378e-04 7.0458e+00 1.8294e+00
176 1.7950e-03 1.4380e-03 1.2294e-04 1.8378e-04 7.0458e+00 1.8294e+00
177 1.7952e-03 1.4378e-03 1.2291e-04 1.8378e-04 7.0458e+00 1.8294e+00
178 1.7953e-03 1.4376e-03 1.2289e-04 1.8378e-04 7.0459e+00 1.8294e+00
179 1.7955e-03 1.4374e-03 1.2286e-04 1.8379e-04 7.0459e+00 1.8294e+00
180 1.7957e-03 1.4373e-03 1.2284e-04 1.8379e-04 7.0459e+00 1.8294e+00
181 1.7959e-03 1.4371e-03 1.2283e-04 1.8379e-04 7.0459e+00 1.8294e+00
182 1.7961e-03 1.4369e-03 1.2281e-04 1.8379e-04 7.0459e+00 1.8294e+00
183 1.7963e-03 1.4368e-03 1.2280e-04 1.8379e-04 7.0459e+00 1.8294e+00
184 1.7964e-03 1.4366e-03 1.2278e-04 1.8380e-04 7.0459e+00 1.8294e+00
185 1.7966e-03 1.4364e-03 1.2277e-04 1.8380e-04 7.0459e+00 1.8294e+00
186 1.7968e-03 1.4363e-03 1.2276e-04 1.8380e-04 7.0459e+00 1.8294e+00
187 1.7970e-03 1.4361e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00
188 1.7971e-03 1.4359e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00
189 1.7973e-03 1.4358e-03 1.2274e-04 1.8380e-04 7.0459e+00 1.8294e+00
190 1.7975e-03 1.4356e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00
191 1.7977e-03 1.4354e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00
192 1.7978e-03 1.4353e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
193 1.7980e-03 1.4351e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
194 1.7982e-03 1.4350e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
195 1.7983e-03 1.4348e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
196 1.7985e-03 1.4347e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
197 1.7986e-03 1.4345e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
198 1.7988e-03 1.4343e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00
199 1.7990e-03 1.4342e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00
200 1.7991e-03 1.4340e-03 1.2270e-04 1.8383e-04 7.0459e+00 1.8294e+00
1 4.6224e-01 1.6417e-01 5.4020e+00 2.5000e-02 5.7200e+00 0.0000e+00
1 3.4012e-04 2.8376e-04 9.8893e-02 6.9061e-04 7.1604e+00 1.8502e+00
2 2.8798e-05 2.0914e-05 2.4017e-02 7.7563e-02 8.6169e+00 1.8501e+00
3 1.4730e-05 9.6045e-06 1.4376e-02 6.0687e-01 9.1600e+00 1.8495e+00
4 1.2797e-05 8.0657e-06 1.2262e-02 1.0664e+00 9.3111e+00 1.8485e+00
5 1.2388e-05 7.7402e-06 1.1473e-02 1.2555e+00 9.3547e+00 1.8472e+00
6 1.2412e-05 7.7568e-06 1.1090e-02 1.2842e+00 9.3600e+00 1.8459e+00
7 1.2606e-05 7.9080e-06 1.0866e-02 1.2413e+00 9.3499e+00 1.8447e+00
8 1.2879e-05 8.1219e-06 1.0710e-02 1.1714e+00 9.3334e+00 1.8435e+00
9 1.3195e-05 8.3693e-06 1.0588e-02 1.0944e+00 9.3143e+00 1.8424e+00
10 1.3537e-05 8.6376e-06 1.0483e-02 1.0181e+00 9.2942e+00 1.8414e+00
11 1.3899e-05 8.9215e-06 1.0388e-02 9.4559e-01 9.2738e+00 1.8405e+00
12 1.4278e-05 9.2189e-06 1.0300e-02 8.7770e-01 9.2533e+00 1.8396e+00
13 1.4674e-05 9.5292e-06 1.0218e-02 8.1456e-01 9.2330e+00 1.8388e+00
14 1.5086e-05 9.8526e-06 1.0139e-02 7.5594e-01 9.2127e+00 1.8380e+00
15 1.5516e-05 1.0190e-05 1.0065e-02 7.0154e-01 9.1925e+00 1.8373e+00
16 1.5964e-05 1.0541e-05 9.9941e-03 6.5104e-01 9.1725e+00 1.8367e+00
17 1.6431e-05 1.0908e-05 9.9263e-03 6.0413e-01 9.1525e+00 1.8361e+00
18 1.6919e-05 1.1291e-05 9.8615e-03 5.6054e-01 9.1325e+00 1.8355e+00
19 1.7429e-05 1.1691e-05 9.7994e-03 5.2000e-01 9.1127e+00 1.8350e+00
20 1.7963e-05 1.2109e-05 9.7399e-03 4.8229e-01 9.0928e+00 1.8345e+00
21 1.8521e-05 1.2547e-05 9.6827e-03 4.4720e-01 9.0729e+00 1.8340e+00
22 1.9106e-05 1.3006e-05 9.6278e-03 4.1452e-01 9.0531e+00 1.8336e+00
23 1.9719e-05 1.3487e-05 9.5749e-03 3.8410e-01 9.0332e+00 1.8332e+00
24 2.0362e-05 1.3991e-05 9.5240e-03 3.5576e-01 9.0133e+00 1.8329e+00
25 2.1037e-05 1.4521e-05 9.4749e-03 3.2937e-01 8.9934e+00 1.8326e+00
26 2.1746e-05 1.5077e-05 9.4275e-03 3.0479e-01 8.9733e+00 1.8323e+00
27 2.2492e-05 1.5662e-05 9.3817e-03 2.8190e-01 8.9533e+00 1.8320e+00
28 2.3276e-05 1.6277e-05 9.3374e-03 2.6057e-01 8.9331e+00 1.8317e+00
29 2.4102e-05 1.6925e-05 9.2944e-03 2.4072e-01 8.9128e+00 1.8315e+00
30 2.4972e-05 1.7607e-05 9.2528e-03 2.2224e-01 8.8925e+00 1.8313e+00
31 2.5890e-05 1.8327e-05 9.2123e-03 2.0503e-01 8.8720e+00 1.8310e+00
32 2.6858e-05 1.9087e-05 9.1730e-03 1.8903e-01 8.8514e+00 1.8309e+00
33 2.7881e-05 1.9889e-05 9.1347e-03 1.7414e-01 8.8307e+00 1.8307e+00
34 2.8963e-05 2.0738e-05 9.0973e-03 1.6030e-01 8.8098e+00 1.8305e+00
35 3.0107e-05 2.1635e-05 9.0608e-03 1.4744e-01 8.7887e+00 1.8304e+00
36 3.1318e-05 2.2585e-05 9.0251e-03 1.3549e-01 8.7675e+00 1.8302e+00
37 3.2602e-05 2.3592e-05 8.9902e-03 1.2440e-01 8.7461e+00 1.8301e+00
38 3.3964e-05 2.4659e-05 8.9558e-03 1.1412e-01 8.7246e+00 1.8300e+00
39 3.5409e-05 2.5793e-05 8.9221e-03 1.0458e-01 8.7028e+00 1.8299e+00
40 3.6945e-05 2.6997e-05 8.8888e-03 9.5744e-02 8.6808e+00 1.8298e+00
41 3.8578e-05 2.8278e-05 8.8559e-03 8.7564e-02 8.6586e+00 1.8297e+00
42 4.0316e-05 2.9641e-05 8.8234e-03 7.9998e-02 8.6362e+00 1.8296e+00
43 4.2168e-05 3.1093e-05 8.7911e-03 7.3004e-02 8.6136e+00 1.8296e+00
44 4.4143e-05 3.2641e-05 8.7589e-03 6.6546e-02 8.5907e+00 1.8295e+00
45 4.6251e-05 3.4294e-05 8.7268e-03 6.0588e-02 8.5675e+00 1.8294e+00
46 4.8503e-05 3.6060e-05 8.6947e-03 5.5097e-02 8.5441e+00 1.8294e+00
47 5.0912e-05 3.7949e-05 8.6625e-03 5.0041e-02 8.5204e+00 1.8293e+00
48 5.3491e-05 3.9971e-05 8.6300e-03 4.5392e-02 8.4964e+00 1.8293e+00
49 5.6256e-05 4.2138e-05 8.5972e-03 4.1120e-02 8.4721e+00 1.8292e+00
50 5.9221e-05 4.4462e-05 8.5640e-03 3.7201e-02 8.4475e+00 1.8292e+00
51 6.2406e-05 4.6958e-05 8.5301e-03 3.3609e-02 8.4226e+00 1.8292e+00
52 6.5830e-05 4.9642e-05 8.4956e-03 3.0322e-02 8.3973e+00 1.8291e+00
53 6.9514e-05 5.2529e-05 8.4602e-03 2.7317e-02 8.3718e+00 1.8291e+00
54 7.3485e-05 5.5640e-05 8.4238e-03 2.4574e-02 8.3459e+00 1.8291e+00
55 7.7766e-05 5.8996e-05 8.3863e-03 2.2075e-02 8.3196e+00 1.8291e+00
56 8.2389e-05 6.2618e-05 8.3474e-03 1.9801e-02 8.2930e+00 1.8290e+00
57 8.7386e-05 6.6532e-05 8.3070e-03 1.7734e-02 8.2660e+00 1.8290e+00
58 9.2793e-05 7.0768e-05 8.2648e-03 1.5859e-02 8.2386e+00 1.8290e+00
59 9.8649e-05 7.5354e-05 8.2207e-03 1.4162e-02 8.2109e+00 1.8290e+00
60 1.0500e-04 8.0327e-05 8.1743e-03 1.2627e-02 8.1828e+00 1.8290e+00
61 1.1189e-04 8.5723e-05 8.1255e-03 1.1242e-02 8.1543e+00 1.8290e+00
62 1.1938e-04 9.1584e-05 8.0738e-03 9.9950e-03 8.1254e+00 1.8290e+00
63 1.2751e-04 9.7956e-05 8.0191e-03 8.8736e-03 8.0962e+00 1.8290e+00
64 1.3637e-04 1.0489e-04 7.9610e-03 7.8674e-03 8.0666e+00 1.8289e+00
65 1.4602e-04 1.1244e-04 7.8991e-03 6.9663e-03 8.0366e+00 1.8289e+00
66 1.5653e-04 1.2066e-04 7.8330e-03 6.1611e-03 8.0062e+00 1.8289e+00
67 1.6799e-04 1.2963e-04 7.7623e-03 5.4429e-03 7.9756e+00 1.8289e+00
68 1.8049e-04 1.3940e-04 7.6865e-03 4.8037e-03 7.9446e+00 1.8289e+00
69 1.9413e-04 1.5007e-04 7.6053e-03 4.2361e-03 7.9133e+00 1.8289e+00
70 2.0902e-04 1.6170e-04 7.5180e-03 3.7330e-03 7.8817e+00 1.8289e+00
71 2.2526e-04 1.7439e-04 7.4242e-03 3.2880e-03 7.8499e+00 1.8289e+00
72 2.4297e-04 1.8823e-04 7.3235e-03 2.8954e-03 7.8180e+00 1.8289e+00
73 2.6228e-04 2.0331e-04 7.2151e-03 2.5496e-03 7.7859e+00 1.8289e+00
74 2.8331e-04 2.1973e-04 7.0987e-03 2.2456e-03 7.7537e+00 1.8289e+00
75 3.0619e-04 2.3759e-04 6.9737e-03 1.9790e-03 7.7214e+00 1.8289e+00
76 3.3104e-04 2.5698e-04 6.8397e-03 1.7456e-03 7.6893e+00 1.8289e+00
77 3.5798e-04 2.7798e-04 6.6963e-03 1.5416e-03 7.6572e+00 1.8289e+00
78 3.8711e-04 3.0069e-04 6.5431e-03 1.3636e-03 7.6254e+00 1.8289e+00
79 4.1854e-04 3.2518e-04 6.3799e-03 1.2085e-03 7.5938e+00 1.8289e+00
80 4.5223e-04 3.5158e-04 6.2066e-03 1.0736e-03 7.5627e+00 1.8289e+00
81 4.8765e-04 3.8060e-04 6.0223e-03 9.5591e-04 7.5319e+00 1.8289e+00
82 5.2542e-04 4.1158e-04 5.8285e-03 8.5381e-04 7.5017e+00 1.8289e+00
83 5.6547e-04 4.4448e-04 5.6253e-03 7.6535e-04 7.4722e+00 1.8289e+00
84 6.0773e-04 4.7922e-04 5.4134e-03 6.8877e-04 7.4435e+00 1.8289e+00
85 6.5205e-04 5.1570e-04 5.1935e-03 6.2251e-04 7.4157e+00 1.8289e+00
86 6.9826e-04 5.5377e-04 4.9668e-03 5.6518e-04 7.3888e+00 1.8289e+00
87 7.4613e-04 5.9324e-04 4.7345e-03 5.1559e-04 7.3631e+00 1.8289e+00
88 7.9538e-04 6.3387e-04 4.4979e-03 4.7268e-04 7.3385e+00 1.8289e+00
89 8.4568e-04 6.7540e-04 4.2586e-03 4.3553e-04 7.3150e+00 1.8289e+00
90 8.9670e-04 7.1753e-04 4.0183e-03 4.0336e-04 7.2928e+00 1.8289e+00
91 9.4805e-04 7.5995e-04 3.7788e-03 3.7548e-04 7.2719e+00 1.8289e+00
92 9.9935e-04 8.0234e-04 3.5416e-03 3.5130e-04 7.2522e+00 1.8289e+00
93 1.0502e-03 8.4437e-04 3.3084e-03 3.3030e-04 7.2338e+00 1.8289e+00
94 1.1003e-03 8.8573e-04 3.0808e-03 3.1206e-04 7.2167e+00 1.8289e+00
95 1.1492e-03 9.2613e-04 2.8602e-03 2.9619e-04 7.2008e+00 1.8289e+00
96 1.1966e-03 9.6531e-04 2.6478e-03 2.8237e-04 7.1861e+00 1.8289e+00
97 1.2423e-03 1.0030e-03 2.4445e-03 2.7032e-04 7.1726e+00 1.8289e+00
98 1.2860e-03 1.0391e-03 2.2513e-03 2.5980e-04 7.1602e+00 1.8289e+00
99 1.3276e-03 1.0734e-03 2.0686e-03 2.5061e-04 7.1488e+00 1.8289e+00
100 1.3669e-03 1.1058e-03 1.8968e-03 2.4257e-04 7.1384e+00 1.8289e+00
101 1.4039e-03 1.1362e-03 1.7362e-03 2.3553e-04 7.1290e+00 1.8289e+00
102 1.4385e-03 1.1646e-03 1.5868e-03 2.2936e-04 7.1204e+00 1.8289e+00
103 1.4707e-03 1.1910e-03 1.4483e-03 2.2395e-04 7.1126e+00 1.8289e+00
104 1.5005e-03 1.2155e-03 1.3205e-03 2.1920e-04 7.1056e+00 1.8289e+00
105 1.5280e-03 1.2380e-03 1.2031e-03 2.1502e-04 7.0993e+00 1.8289e+00
106 1.5533e-03 1.2586e-03 1.0956e-03 2.1134e-04 7.0936e+00 1.8289e+00
107 1.5765e-03 1.2775e-03 9.9741e-04 2.0810e-04 7.0885e+00 1.8289e+00
108 1.5977e-03 1.2947e-03 9.0805e-04 2.0525e-04 7.0839e+00 1.8289e+00
109 1.6170e-03 1.3104e-03 8.2693e-04 2.0274e-04 7.0797e+00 1.8289e+00
110 1.6345e-03 1.3245e-03 7.5347e-04 2.0052e-04 7.0760e+00 1.8289e+00
111 1.6505e-03 1.3373e-03 6.8709e-04 1.9857e-04 7.0727e+00 1.8289e+00
112 1.6648e-03 1.3488e-03 6.2722e-04 1.9684e-04 7.0698e+00 1.8289e+00
113 1.6779e-03 1.3592e-03 5.7333e-04 1.9531e-04 7.0671e+00 1.8289e+00
114 1.6896e-03 1.3685e-03 5.2489e-04 1.9396e-04 7.0648e+00 1.8289e+00
115 1.7002e-03 1.3768e-03 4.8141e-04 1.9277e-04 7.0627e+00 1.8289e+00
116 1.7097e-03 1.3843e-03 4.4244e-04 1.9172e-04 7.0608e+00 1.8289e+00
117 1.7182e-03 1.3909e-03 4.0755e-04 1.9079e-04 7.0591e+00 1.8289e+00
118 1.7259e-03 1.3968e-03 3.7634e-04 1.8996e-04 7.0577e+00 1.8289e+00
119 1.7328e-03 1.4021e-03 3.4845e-04 1.8923e-04 7.0563e+00 1.8289e+00
120 1.7390e-03 1.4068e-03 3.2355e-04 1.8859e-04 7.0552e+00 1.8289e+00
121 1.7445e-03 1.4109e-03 3.0134e-04 1.8802e-04 7.0541e+00 1.8289e+00
122 1.7495e-03 1.4146e-03 2.8153e-04 1.8751e-04 7.0532e+00 1.8289e+00
123 1.7540e-03 1.4179e-03 2.6388e-04 1.8706e-04 7.0524e+00 1.8289e+00
124 1.7580e-03 1.4207e-03 2.4816e-04 1.8667e-04 7.0516e+00 1.8289e+00
125 1.7616e-03 1.4233e-03 2.3417e-04 1.8632e-04 7.0510e+00 1.8289e+00
126 1.7648e-03 1.4255e-03 2.2171e-04 1.8600e-04 7.0504e+00 1.8289e+00
127 1.7677e-03 1.4274e-03 2.1064e-04 1.8573e-04 7.0499e+00 1.8289e+00
128 1.7703e-03 1.4292e-03 2.0079e-04 1.8549e-04 7.0494e+00 1.8289e+00
129 1.7727e-03 1.4307e-03 1.9203e-04 1.8527e-04 7.0490e+00 1.8289e+00
130 1.7748e-03 1.4320e-03 1.8425e-04 1.8508e-04 7.0487e+00 1.8289e+00
131 1.7767e-03 1.4331e-03 1.7733e-04 1.8491e-04 7.0484e+00 1.8289e+00
132 1.7784e-03 1.4341e-03 1.7119e-04 1.8476e-04 7.0481e+00 1.8289e+00
133 1.7799e-03 1.4349e-03 1.6574e-04 1.8463e-04 7.0478e+00 1.8289e+00
134 1.7813e-03 1.4357e-03 1.6089e-04 1.8451e-04 7.0476e+00 1.8289e+00
135 1.7826e-03 1.4363e-03 1.5659e-04 1.8441e-04 7.0474e+00 1.8289e+00
136 1.7838e-03 1.4368e-03 1.5277e-04 1.8432e-04 7.0473e+00 1.8289e+00
137 1.7848e-03 1.4373e-03 1.4938e-04 1.8424e-04 7.0471e+00 1.8289e+00
138 1.7858e-03 1.4376e-03 1.4637e-04 1.8417e-04 7.0470e+00 1.8289e+00
139 1.7866e-03 1.4379e-03 1.4370e-04 1.8411e-04 7.0468e+00 1.8289e+00
140 1.7874e-03 1.4382e-03 1.4133e-04 1.8405e-04 7.0467e+00 1.8289e+00
141 1.7882e-03 1.4384e-03 1.3922e-04 1.8400e-04 7.0467e+00 1.8289e+00
142 1.7888e-03 1.4385e-03 1.3736e-04 1.8396e-04 7.0466e+00 1.8289e+00
143 1.7895e-03 1.4386e-03 1.3570e-04 1.8392e-04 7.0465e+00 1.8289e+00
144 1.7900e-03 1.4387e-03 1.3423e-04 1.8389e-04 7.0464e+00 1.8289e+00
145 1.7906e-03 1.4388e-03 1.3293e-04 1.8386e-04 7.0464e+00 1.8289e+00
146 1.7911e-03 1.4388e-03 1.3177e-04 1.8383e-04 7.0463e+00 1.8289e+00
147 1.7915e-03 1.4388e-03 1.3075e-04 1.8381e-04 7.0463e+00 1.8289e+00
148 1.7920e-03 1.4387e-03 1.2983e-04 1.8379e-04 7.0462e+00 1.8289e+00
149 1.7924e-03 1.4387e-03 1.2903e-04 1.8377e-04 7.0462e+00 1.8289e+00
150 1.7928e-03 1.4386e-03 1.2831e-04 1.8376e-04 7.0462e+00 1.8289e+00
151 1.7931e-03 1.4385e-03 1.2768e-04 1.8375e-04 7.0462e+00 1.8289e+00
152 1.7935e-03 1.4384e-03 1.2711e-04 1.8373e-04 7.0461e+00 1.8289e+00
153 1.7938e-03 1.4383e-03 1.2661e-04 1.8372e-04 7.0461e+00 1.8289e+00
154 1.7941e-03 1.4382e-03 1.2617e-04 1.8372e-04 7.0461e+00 1.8289e+00
155 1.7944e-03 1.4381e-03 1.2578e-04 1.8371e-04 7.0461e+00 1.8289e+00
156 1.7947e-03 1.4380e-03 1.2543e-04 1.8370e-04 7.0461e+00 1.8289e+00
157 1.7950e-03 1.4378e-03 1.2512e-04 1.8370e-04 7.0461e+00 1.8289e+00
158 1.7953e-03 1.4377e-03 1.2484e-04 1.8369e-04 7.0461e+00 1.8289e+00
159 1.7955e-03 1.4376e-03 1.2460e-04 1.8369e-04 7.0461e+00 1.8289e+00
160 1.7958e-03 1.4374e-03 1.2438e-04 1.8369e-04 7.0460e+00 1.8289e+00
161 1.7960e-03 1.4372e-03 1.2419e-04 1.8369e-04 7.0460e+00 1.8289e+00
162 1.7963e-03 1.4371e-03 1.2402e-04 1.8368e-04 7.0460e+00 1.8289e+00
163 1.7965e-03 1.4369e-03 1.2387e-04 1.8368e-04 7.0460e+00 1.8289e+00
164 1.7967e-03 1.4368e-03 1.2374e-04 1.8368e-04 7.0460e+00 1.8289e+00
165 1.7970e-03 1.4366e-03 1.2362e-04 1.8368e-04 7.0460e+00 1.8289e+00
166 1.7972e-03 1.4364e-03 1.2351e-04 1.8368e-04 7.0460e+00 1.8289e+00
167 1.7974e-03 1.4363e-03 1.2342e-04 1.8368e-04 7.0460e+00 1.8289e+00
168 1.7976e-03 1.4361e-03 1.2334e-04 1.8368e-04 7.0460e+00 1.8289e+00
169 1.7978e-03 1.4359e-03 1.2326e-04 1.8368e-04 7.0460e+00 1.8289e+00
170 1.7980e-03 1.4358e-03 1.2320e-04 1.8368e-04 7.0460e+00 1.8289e+00
171 1.7982e-03 1.4356e-03 1.2314e-04 1.8368e-04 7.0460e+00 1.8289e+00
172 1.7984e-03 1.4354e-03 1.2309e-04 1.8368e-04 7.0460e+00 1.8289e+00
173 1.7986e-03 1.4353e-03 1.2304e-04 1.8369e-04 7.0460e+00 1.8289e+00
174 1.7988e-03 1.4351e-03 1.2300e-04 1.8369e-04 7.0460e+00 1.8289e+00
175 1.7990e-03 1.4349e-03 1.2297e-04 1.8369e-04 7.0460e+00 1.8289e+00
176 1.7992e-03 1.4348e-03 1.2294e-04 1.8369e-04 7.0460e+00 1.8289e+00
177 1.7993e-03 1.4346e-03 1.2291e-04 1.8369e-04 7.0460e+00 1.8289e+00
178 1.7995e-03 1.4344e-03 1.2288e-04 1.8369e-04 7.0460e+00 1.8289e+00
179 1.7997e-03 1.4343e-03 1.2286e-04 1.8369e-04 7.0460e+00 1.8289e+00
180 1.7999e-03 1.4341e-03 1.2284e-04 1.8370e-04 7.0461e+00 1.8289e+00
181 1.8001e-03 1.4339e-03 1.2282e-04 1.8370e-04 7.0461e+00 1.8289e+00
182 1.8002e-03 1.4338e-03 1.2281e-04 1.8370e-04 7.0461e+00 1.8289e+00
183 1.8004e-03 1.4336e-03 1.2279e-04 1.8370e-04 7.0461e+00 1.8289e+00
184 1.8006e-03 1.4335e-03 1.2278e-04 1.8370e-04 7.0461e+00 1.8289e+00
185 1.8008e-03 1.4333e-03 1.2277e-04 1.8371e-04 7.0461e+00 1.8289e+00
186 1.8009e-03 1.4331e-03 1.2276e-04 1.8371e-04 7.0461e+00 1.8289e+00
187 1.8011e-03 1.4330e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00
188 1.8013e-03 1.4328e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00
189 1.8014e-03 1.4327e-03 1.2274e-04 1.8371e-04 7.0461e+00 1.8289e+00
190 1.8016e-03 1.4325e-03 1.2273e-04 1.8371e-04 7.0461e+00 1.8289e+00
191 1.8018e-03 1.4324e-03 1.2273e-04 1.8372e-04 7.0461e+00 1.8289e+00
192 1.8019e-03 1.4322e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00
193 1.8021e-03 1.4321e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00
194 1.8022e-03 1.4319e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00
195 1.8024e-03 1.4318e-03 1.2271e-04 1.8372e-04 7.0461e+00 1.8289e+00
196 1.8025e-03 1.4316e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00
197 1.8027e-03 1.4315e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00
198 1.8028e-03 1.4313e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00
199 1.8030e-03 1.4312e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00
200 1.8032e-03 1.4310e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00

8
phreeqc3-examples/ex15
View File

@ -135,12 +135,12 @@ USER_GRAPH 2 Example 15
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-cells 10
-lengths 10*1
-lengths 1
-shifts 20
-time_step 3600
-flow_direction forward
-boundary_conditions flux flux
-dispersivities 10*.05
-dispersivities .05
-correct_disp true
-diffusion_coefficient 0.0
-punch_cells 10
@ -183,13 +183,13 @@ USER_GRAPH 2
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-cells 20
-lengths 20*0.5
-lengths 0.5
-shifts 40
-initial_time 0
-time_step 1800
-flow_direction forward
-boundary_conditions flux flux
-dispersivities 20*.05
-dispersivities .05
-correct_disp true
-diffusion_coefficient 0.0
-punch_cells 20

24
phreeqc3-examples/ex15.out
View File

@ -141,12 +141,12 @@ Reading input data for simulation 1.
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 10*1
lengths 1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities 10*.05
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
@ -154,18 +154,22 @@ Reading input data for simulation 1.
print_cells 10
print_frequency 5
COPY solution 101 0 # initial column solution becomes influent
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END
WARNING:
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20
END
WARNING:
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH
start
10 punch TOTAL_TIME/3600 + 3600/4/3600
@ -194,13 +198,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 20*0.5
lengths 0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities 20*.05
dispersivities .05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
@ -208,15 +212,19 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
print_cells 20
print_frequency 10
COPY cell 101 0
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
WARNING:
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
WARNING:
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...

2
phreeqc3-examples/ex15.sel
View File

@ -4,7 +4,7 @@
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04
1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8355e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04
1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8356e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04
1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04
1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04

8
phreeqc3-examples/ex15a
View File

@ -118,12 +118,12 @@ USER_GRAPH Example 15A
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-cells 10
-lengths 10*1
-lengths 1
-shifts 20
-time_step 3600
-flow_direction forward
-boundary_conditions flux flux
-dispersivities 10*.05
-dispersivities .05
-correct_disp true
-diffusion_coefficient 0.0
-punch_cells 10
@ -156,13 +156,13 @@ USER_GRAPH
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-cells 20
-lengths 20*0.5
-lengths 0.5
-shifts 40
-initial_time 0
-time_step 1800
-flow_direction forward
-boundary_conditions flux flux
-dispersivities 20*.05
-dispersivities .05
-correct_disp true
-diffusion_coefficient 0.0
-punch_cells 20

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