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Merge tag 'v3.8.8' into merge-upstream

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Max Lübke 2025-10-28 11:17:36 +01:00
commit 6f356bb9b6
158 changed files with 34944 additions and 30860 deletions
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30
.github/subtrees.json vendored Normal file
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@ -0,0 +1,30 @@
[
{
"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 Normal file
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@ -0,0 +1,7 @@
{
"usgs-coupled-subtrees/iphreeqc": {
"superprojects": [
"usgs-coupled-subtrees/webmod"
]
}
}

19
.github/workflows/lint-subtrees.yml vendored Normal file
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@ -0,0 +1,19 @@
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 Normal file
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@ -0,0 +1,16 @@
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 Normal file
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@ -0,0 +1,37 @@
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 }}

3
CMakeLists.txt
View File

@ -226,6 +226,9 @@ if (NOT IPHREEQC_ENABLE_MODULE)
) )
endif() endif()
# c++14
target_compile_features(IPhreeqc PUBLIC cxx_std_14)
set(IPhreeqc_Headers set(IPhreeqc_Headers
${PROJECT_SOURCE_DIR}/src/IPhreeqc.h ${PROJECT_SOURCE_DIR}/src/IPhreeqc.h
${PROJECT_SOURCE_DIR}/src/IPhreeqc.hpp ${PROJECT_SOURCE_DIR}/src/IPhreeqc.hpp

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
Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
# Implictly linked object files... # Implicitly linked object files...
DebugDll_Implicitly_Linked_Objects= DebugDll_Implicitly_Linked_Objects=
DebugDll_Implicitly_Linked_Objects= DebugDll_Implicitly_Linked_Objects=
Debug_Implicitly_Linked_Objects= Debug_Implicitly_Linked_Objects=

2
R/CITATION
View File

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

32
R/DESCRIPTION.in
View File

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

3
R/Makefile
View File

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

1
R/build-databases.R
View File

@ -25,6 +25,7 @@ phreeqc_rates.dat <- scan("phreeqc_rates.ascii",
PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n") PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n")
pitzer.dat <- scan("pitzer.ascii", what="", sep="\n") pitzer.dat <- scan("pitzer.ascii", what="", sep="\n")
sit.dat <- scan("sit.ascii", what="", sep="\n") sit.dat <- scan("sit.ascii", what="", sep="\n")
stimela.dat <- scan("stimela.ascii", what="", sep="\n")
Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n") Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n")
phreeqc.dat <- scan("phreeqc.ascii", what="", sep="\n") phreeqc.dat <- scan("phreeqc.ascii", what="", sep="\n")
wateq4f.dat <- scan("wateq4f.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 ##' # plot the results
##' attach(so$n1) ##' attach(so$n1)
##' title <- "Gypsum-Anhydrite Stability" ##' title <- "Gypsum-Anhydrite Stability"
##' xlabel <- "Temperature, in degrees celcius" ##' xlabel <- "Temperature, in degrees celsius"
##' ylabel <- "Saturation index" ##' ylabel <- "Saturation index"
##' plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel, ##' plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel,
##' col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0)) ##' col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0))
@ -338,7 +338,7 @@ function() {
##' @useDynLib phreeqc, .registration = TRUE ##' @useDynLib phreeqc, .registration = TRUE
##' @return TRUE if log messages are currently being stored as a character vector. ##' @return TRUE if log messages are currently being stored as a character vector.
##' @family Log ##' @family Log
##' @references \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @references \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' ##'
phrGetLogStringsOn <- phrGetLogStringsOn <-
function() { function() {
@ -1386,7 +1386,7 @@ function(nuser, value) {
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage Amm.dat # phrLoadDatabaseString(Amm.dat) ##' @usage Amm.dat # phrLoadDatabaseString(Amm.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1401,7 +1401,7 @@ NULL
##' The database has been reformatted for use by \code{\link{phrLoadDatabaseString}}. ##' The database has been reformatted for use by \code{\link{phrLoadDatabaseString}}.
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage ColdChem.dat # phrLoadDatabaseString(ColdChem.dat) ##' @usage ColdChem.dat # phrLoadDatabaseString(ColdChem.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1433,7 +1433,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat) ##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1464,7 +1464,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage iso.dat # phrLoadDatabaseString(iso.dat) ##' @usage iso.dat # phrLoadDatabaseString(iso.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1481,7 +1481,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation). ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage Kinec_v3.dat # phrLoadDatabaseString(Kinec_v3.dat) ##' @usage Kinec_v3.dat # phrLoadDatabaseString(Kinec_v3.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1498,7 +1498,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation). ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage Kinec.v2.dat # phrLoadDatabaseString(Kinec.v2.dat) ##' @usage Kinec.v2.dat # phrLoadDatabaseString(Kinec.v2.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1528,7 +1528,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage minteq.dat # phrLoadDatabaseString(minteq.dat) ##' @usage minteq.dat # phrLoadDatabaseString(minteq.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1543,7 +1543,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage minteq.v4.dat # phrLoadDatabaseString(minteq.v4.dat) ##' @usage minteq.v4.dat # phrLoadDatabaseString(minteq.v4.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1564,7 +1564,7 @@ NULL
##' @family Databases ##' @family Databases
##' @references Hermanska and others (2023), Palandri and Kharaka (2004), ##' @references Hermanska and others (2023), Palandri and Kharaka (2004),
##' and Sverdrup and others (2019). ##' and Sverdrup and others (2019).
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage phreeqc_rates.dat # phrLoadDatabaseString(phreeqc_rates.dat) ##' @usage phreeqc_rates.dat # phrLoadDatabaseString(phreeqc_rates.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1577,7 +1577,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://thermoddem.brgm.fr/} ##' @references \url{https://thermoddem.brgm.fr/}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat ##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat
##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat) ##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat)
NULL NULL
@ -1593,7 +1593,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat) ##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1608,7 +1608,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage pitzer.dat # phrLoadDatabaseString(pitzer.dat) ##' @usage pitzer.dat # phrLoadDatabaseString(pitzer.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1624,13 +1624,26 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage sit.dat # phrLoadDatabaseString(sit.dat) ##' @usage sit.dat # phrLoadDatabaseString(sit.dat)
##' @keywords dataset ##' @keywords dataset
NULL 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 ##' @name Tipping_Hurley.dat
##' @title The Tipping_Hurley.dat database ##' @title The Tipping_Hurley.dat database
##' @description Tipping_Hurley.dat is a database for organic-ligand ##' @description Tipping_Hurley.dat is a database for organic-ligand
@ -1651,7 +1664,7 @@ NULL
##' @docType data ##' @docType data
##' @family Databases ##' @family Databases
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat) ##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat)
##' @keywords dataset ##' @keywords dataset
NULL NULL
@ -1668,7 +1681,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1689,7 +1702,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1721,7 +1734,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1753,7 +1766,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1780,7 +1793,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1806,7 +1819,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1841,7 +1854,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1866,7 +1879,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1905,7 +1918,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1933,7 +1946,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1960,7 +1973,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -1995,7 +2008,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2025,7 +2038,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2058,7 +2071,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2088,7 +2101,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2121,7 +2134,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2153,7 +2166,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2195,7 +2208,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2223,7 +2236,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2259,7 +2272,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2291,7 +2304,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'
@ -2324,7 +2337,7 @@ NULL
##' @docType data ##' @docType data
##' @family Examples ##' @family Examples
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} ##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
##' @keywords dataset ##' @keywords dataset
##' @examples ##' @examples
##' ##'

2
R/valgrind.R
View File

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

1
README.md Normal file
View File

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

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

@ -0,0 +1 @@
[]

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

@ -0,0 +1,11 @@
{
"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 Normal file
View File

@ -0,0 +1,19 @@
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 Normal file
View File

@ -0,0 +1,20 @@
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 Normal file
View File

@ -0,0 +1,37 @@
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

@ -1,8 +1,4 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b # Amm.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
# 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. # 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. # Details are given at the end of this file.
@ -70,7 +66,7 @@ H+ = H+
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 -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(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 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. # 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.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) # 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.) # 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 +76,7 @@ H+ = H+
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e- e- = e-
H2O = H2O H2O = H2O
-dw 2.299e-9 -254 -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+ Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@ -111,9 +107,9 @@ Ca+2 = Ca+2
-dw 0.792e-9 34 5.411 0 1.046 -dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2 Sr+2 = Sr+2
-gamma 5.26 0.121 -gamma 5.26 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 -dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2 Ba+2 = Ba+2
-gamma 5 0 -gamma 5 0
-gamma 4 0.153 # Barite solubility -gamma 4 0.153 # Barite solubility
@ -147,10 +143,10 @@ CO3-2 = CO3-2
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 -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 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2 SO4-2 = SO4-2
-gamma 5 -0.04 -gamma 5.0 -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 -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 -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 -viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2 -dw 1.07e-9 -77.4 10.14 0.5 0.5549
NO3- = NO3- NO3- = NO3-
-gamma 3 0 -gamma 3 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
@ -159,7 +155,7 @@ NO3- = NO3-
AmmH+ = AmmH+ AmmH+ = AmmH+
-gamma 2.5 0 -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 -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 -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 -dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3 H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@ -174,7 +170,7 @@ F- = F-
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 -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 -dw 1.46e-9 -36 4.352
Br- = Br- Br- = Br-
-gamma 3 0 -gamma 3 0.045
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -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 -dw 2.09e-9 208 3.5 0 0.5737
@ -203,21 +199,21 @@ Mtg = Mtg # CH4
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9 -dw 1.85e-9
Ntg = Ntg # N2 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 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S H2Sg = H2Sg # H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 2.1e-9 -dw 2.1e-9
# aqueous species # aqueous species
H2O = OH- + H+ H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0 -gamma 3.5 0
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -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 -dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e- 2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08 -log_k -86.06; -delta_h 138.43 kcal
-delta_h 134.79 kcal -analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
-dw 2.35e-9 -dw 2.35e-9
2 H+ + 2 e- = H2 2 H+ + 2 e- = H2
@ -308,7 +304,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
# -delta_h -187.055 kcal # -delta_h -187.055 kcal
# -gamma 2.5 0 # -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 # -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 # -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 # -dw 1.98e-9 203 1.47 2.644 6.81e-2
AmmH+ = Amm + H+ AmmH+ = Amm + H+
#NH4+ = NH3 + H+ #NH4+ = NH3 + H+
@ -316,15 +312,15 @@ AmmH+ = Amm + H+
-delta_h 12.48 kcal -delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76 -analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43 -Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
-dw 2.28e-9 -dw 2.28e-9
AmmH+ + SO4-2 = AmmHSO4- AmmH+ + SO4-2 = AmmHSO4-
#NH4+ + SO4-2 = NH4SO4- #NH4+ + SO4-2 = NH4SO4-
-gamma 2.08 -0.0416 -gamma 3.64 -4.75e-2
-log_k 1.211; -delta_h 8.56 kJ -log_k 1.276; -delta_h -3.24 kcal
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 -Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 -viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
-dw 0.9e-9 100 2.1 2 0 -dw 1.56e-9 498 25 0.5 0.684
H3BO3 = H2BO3- + H+ H3BO3 = H2BO3- + H+
-log_k -9.24 -log_k -9.24
-delta_h 3.224 kcal -delta_h 3.224 kcal
@ -376,13 +372,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal -log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044 -analytic -6.009 3.377e-2 2044
-gamma 6 0 -gamma 6 0
-Vm 30.19 .01 5.75 -2.78 .308 5.4 -Vm 3.19 .01 5.75 -2.78 .308 5.4
-dw 5.06e-10 -dw 5.06e-10
Ca+2 + SO4-2 = CaSO4 Ca+2 + SO4-2 = CaSO4
-log_k 2.25 -gamma 0 4.45e-2
-delta_h 1.325 kcal -log_k 2.14; -delta_h 24.4
-dw 4.71e-10 -analytical_expression 1.478 8.29e-3 -538.2
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt -vm 2.7 2 2 -3.7
-dw 4.71e-9
Ca+2 + HSO4- = CaHSO4+ Ca+2 + HSO4- = CaHSO4+
-log_k 1.08 -log_k 1.08
Ca+2 + PO4-3 = CaPO4- Ca+2 + PO4-3 = CaPO4-
@ -419,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
-dw 4.78e-10 -dw 4.78e-10
Mg+2 + SO4-2 = MgSO4 Mg+2 + SO4-2 = MgSO4
-gamma 0 0.2 -gamma 0 0.20
-log_k 2.42; -delta_h 19 kJ -log_k 2.42; -delta_h 19.0
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC -analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 8.65 -10.21 29.58 -18.6 1.061 -Vm 11.92 -27.758 29.752 -10.302 -0.1
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 -viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
-dw 4.45e-10 -dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2 SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047 -gamma 7 0.047
-log_k 0.52; -delta_h -13.6 kJ -log_k 0.52; -delta_h -13.6
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC -analytical_expression 0 -1.51e-3 0 0 8.604e4 # 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 -Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 -viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
-dw 0.845e-9 -200 8 0 0.965 -dw 1.11e-9 -500 3.5 0.5 0.731
Mg+2 + PO4-3 = MgPO4- Mg+2 + PO4-3 = MgPO4-
-log_k 6.589 -log_k 6.589
-delta_h 3.1 kcal -delta_h 3.1 kcal
@ -457,12 +454,19 @@ Na+ + HCO3- = NaHCO3
-viscosity -4e-2 -2.717 1.67e-5 -viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10 -dw 6.73e-10
Na+ + SO4-2 = NaSO4- Na+ + SO4-2 = NaSO4-
-gamma 5.5 0 -gamma 3.5 0.1072
-log_k 0.6; -delta_h -14.4 kJ -log_k 0.94; -delta_h 8.23
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC -analytical_expression -0.304 4.51e-3 -28.9 # 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 -Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 -viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
-dw 1.13e-9 -23 8.5 0.392 0.521 -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
Na+ + HPO4-2 = NaHPO4- Na+ + HPO4-2 = NaHPO4-
-log_k 0.29 -log_k 0.29
-gamma 5.4 0 -gamma 5.4 0
@ -477,11 +481,11 @@ K+ + HCO3- = KHCO3
-viscosity 0.7 -1.289 9e-2 -viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4- K+ + SO4-2 = KSO4-
-gamma 5.4 0.19 -gamma 5.4 0.19
-log_k 0.6; -delta_h -10.4 kJ -log_k 1.18; -delta_h 3
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 -Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 -viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
-dw 0.9e-9 63 8.48 0 1.8 -dw 1.22e-9 100 25 0.5 2.5
K+ + HPO4-2 = KHPO4- K+ + HPO4-2 = KHPO4-
-log_k 0.29 -log_k 0.29
-gamma 5.4 0 -gamma 5.4 0
@ -501,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
Fe+2 + HCO3- = FeHCO3+ Fe+2 + HCO3- = FeHCO3+
-log_k 2 -log_k 2
Fe+2 + SO4-2 = FeSO4 Fe+2 + SO4-2 = FeSO4
-log_k 2.25 -log_k 2.25; -delta_h 3.23 kcal
-delta_h 3.23 kcal -Vm 5.8 6.5 3.7 -3 -0.09
-Vm -13 0 123
Fe+2 + HSO4- = FeHSO4+ Fe+2 + HSO4- = FeHSO4+
-log_k 1.08 -log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2 Fe+2 + 2 HS- = Fe(HS)2
@ -605,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
-log_k 1.95 -log_k 1.95
-gamma 5 0 -gamma 5 0
Mn+2 + SO4-2 = MnSO4 Mn+2 + SO4-2 = MnSO4
-log_k 2.25 -gamma 0 -0.098
-delta_h 3.37 kcal -log_k 1.408; -delta_h 21.55
-Vm -1.31 -1.83 62.3 -2.7 -Vm 1.88 6.5 10 -3 0.1
Mn+2 + 2 NO3- = Mn(NO3)2 Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6 -log_k 0.6
-delta_h -0.396 kcal -delta_h -0.396 kcal
@ -700,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
-delta_h 5.56 kcal -delta_h 5.56 kcal
-analytic -3.0938 0.013669 -analytic -3.0938 0.013669
Ba+2 + SO4-2 = BaSO4 Ba+2 + SO4-2 = BaSO4
-log_k 2.7 -log_k 3.457; -delta_h 26.15
-vm -6.25 24.66 -4.38 10.97 0.5
Sr+2 + H2O = SrOH+ + H+ Sr+2 + H2O = SrOH+ + H+
-log_k -13.29 -log_k -13.29
-gamma 5 0 -gamma 5 0
@ -819,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
Zn+2 + HCO3- = ZnHCO3+ Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1 -log_k 2.1
Zn+2 + SO4-2 = ZnSO4 Zn+2 + SO4-2 = ZnSO4
-log_k 2.37 -gamma 0 0.1
-delta_h 1.36 kcal -log_k 2.26; -delta_h 16.15
-Vm 2.51 0 18.8 -Vm 0.409 6.5 2 -3 0
Zn+2 + 2 SO4-2 = Zn(SO4)2-2 Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-log_k 3.28 -gamma 0.59 0.1
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 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
Zn+2 + Br- = ZnBr+ Zn+2 + Br- = ZnBr+
-log_k -0.58 -log_k -0.58
Zn+2 + 2 Br- = ZnBr2 Zn+2 + 2 Br- = ZnBr2
@ -870,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
Cd+2 + HCO3- = CdHCO3+ Cd+2 + HCO3- = CdHCO3+
-log_k 1.5 -log_k 1.5
Cd+2 + SO4-2 = CdSO4 Cd+2 + SO4-2 = CdSO4
-log_k 2.46 -gamma 0 0.1
-delta_h 1.08 kcal -log_k 1.016; -delta_h 6.84
-Vm 10.4 0 57.9 -Vm 2.11 6.5 10 -3 0.1
Cd+2 + 2 SO4-2 = Cd(SO4)2-2 Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-log_k 3.5 -gamma 5.201 -0.1
-Vm -6.29 0 -93 0 9.5 7 0 0 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
Cd+2 + Br- = CdBr+ Cd+2 + Br- = CdBr+
-log_k 2.17 -log_k 2.17
-delta_h -0.81 kcal -delta_h -0.81 kcal
@ -995,29 +1001,24 @@ Witherite
-Vm 46 -Vm 46
Gypsum Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58 -log_k -4.55; -delta_h -6.70
-delta_h -0.109 kcal -analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
-analytic 68.2401 0 -3221.51 -25.0627 -Vm 73.9
-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 Anhydrite
CaSO4 = Ca+2 + SO4-2 CaSO4 = Ca+2 + SO4-2
-log_k -4.36 log_k -4.25; -delta_h -22.4
-delta_h -1.71 kcal -analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-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 -Vm 46.1 # 136.14 / 2.95
Celestite Celestite
SrSO4 = Sr+2 + SO4-2 SrSO4 = Sr+2 + SO4-2
-log_k -6.63 -log_k -6.63
-delta_h -4.037 kcal -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 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
-Vm 46.4 -Vm 46.4
Barite Barite
BaSO4 = Ba+2 + SO4-2 BaSO4 = Ba+2 + SO4-2
-log_k -9.97 -log_k -9.89; -delta_h 11.82
-delta_h 6.35 kcal -analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
-Vm 52.9 -Vm 52.9
Arcanite Arcanite
K2SO4 = SO4-2 + 2 K+ K2SO4 = SO4-2 + 2 K+
@ -1027,12 +1028,14 @@ Arcanite
-Vm 65.5 -Vm 65.5
Mirabilite Mirabilite
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 -log_k -0.706; -delta_h 124
-analytical_expression -53.037 0.1242 4562 # ref. 3
Vm 216 Vm 216
Thenardite Thenardite
Na2SO4 = 2 Na+ + SO4-2 Na2SO4 = 2 Na+ + SO4-2
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -log_k 0.65; -delta_h -23.1
-Vm 52.9 -analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
Vm 52.9
Epsomite Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
log_k -1.74; -delta_h 10.57 kJ log_k -1.74; -delta_h 10.57 kJ
@ -1905,7 +1908,6 @@ Pyrolusite
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
200 SAVE moles * SOLN_VOL 200 SAVE moles * SOLN_VOL
-end -end
END END
# ============================================================================================= # =============================================================================================
#(a) means amorphous. (d) means disordered, or less crystalline. #(a) means amorphous. (d) means disordered, or less crystalline.
@ -1947,8 +1949,8 @@ END
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic). # 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: # 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), # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions. # a0 = -gamma x for cations, = 0 for anions (or fitted).
# For details, consult ref. 1. # For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# ============================================================================================= # =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation: # 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) # viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@ -1957,7 +1959,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan # # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i # z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc) # B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc) # 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. # 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. # For details, consult ref. 4.

1
database/CMakeLists.txt
View File

@ -16,6 +16,7 @@ set(phreeqc_DATABASE
phreeqc.dat phreeqc.dat
pitzer.dat pitzer.dat
sit.dat sit.dat
stimela.dat
Tipping_Hurley.dat Tipping_Hurley.dat
wateq4f.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), # 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). # 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), # 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*). # and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*).

1
database/Makefile.am
View File

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

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

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

2
database/OtherDatabases/CEMDATA18.dat
View File

@ -18,7 +18,7 @@ SOLUTION_MASTER_SPECIES
# #
# elemen species alk gfw_formula element_gfw atomic number # element 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
# #
# #
# #
# elemen species alk gfw_formula element_gfw atomic Disposition Source of data # element species alk gfw_formula element_gfw atomic Disposition Source of data
# number PMATCHC # number PMATCHC
# #
H H+ -1.0 H 1.008 # 1 Ele NAGRA NTB 91-17 H H+ -1.0 H 1.008 # 1 Ele NAGRA NTB 91-17

133
database/Tipping_Hurley.dat
View File

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

180
database/phreeqc.dat
View File

@ -1,8 +1,8 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b # File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
# Created 22 May 2024 19:55:37 # Created 22 May 2024 19:55:37
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat # C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.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. # 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. # 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 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(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 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. # 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.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) # 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.) # 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. # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e- e- = e-
H2O = H2O H2O = H2O
-dw 2.299e-9 -254 -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+ Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 -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 -dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2 Sr+2 = Sr+2
-gamma 5.26 0.121 -gamma 5.26 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 -dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2 Ba+2 = Ba+2
-gamma 5 0 -gamma 5 0
-gamma 4 0.153 # Barite solubility -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 -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 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2 SO4-2 = SO4-2
-gamma 5 -0.04 -gamma 5.0 -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 -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 -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 -viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2 -dw 1.07e-9 -77.4 10.14 0.5 0.5549
NO3- = NO3- NO3- = NO3-
-gamma 3 0 -gamma 3 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -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 -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 -dw 1.9e-9 104 1.11
# AmmH+ = AmmH+ #AmmH+ = AmmH+
# -gamma 2.5 0 # -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 # -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 # -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 # -dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3 H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -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 -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 -dw 1.46e-9 -36 4.352
Br- = Br- Br- = Br-
-gamma 3 0 -gamma 3 0.045
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -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 -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 -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9 -dw 1.85e-9
Ntg = Ntg # N2 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 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S H2Sg = H2Sg # H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 2.1e-9 -dw 2.1e-9
# aqueous species # aqueous species
H2O = OH- + H+ H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0 -gamma 3.5 0
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -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 -dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e- 2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08 -log_k -86.06; -delta_h 138.43 kcal
-delta_h 134.79 kcal -analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
-dw 2.35e-9 -dw 2.35e-9
2 H+ + 2 e- = H2 2 H+ + 2 e- = H2
@ -308,7 +308,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-delta_h -187.055 kcal -delta_h -187.055 kcal
-gamma 2.5 0 -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 -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 -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 -dw 1.98e-9 203 1.47 2.644 6.81e-2
#AmmH+ = Amm + H+ #AmmH+ = Amm + H+
NH4+ = NH3 + H+ NH4+ = NH3 + H+
@ -316,15 +316,15 @@ NH4+ = NH3 + H+
-delta_h 12.48 kcal -delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76 -analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43 -Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
-dw 2.28e-9 -dw 2.28e-9
#AmmH+ + SO4-2 = AmmHSO4- #AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4- NH4+ + SO4-2 = NH4SO4-
-gamma 2.08 -0.0416 -gamma 3.64 -4.75e-2
-log_k 1.211; -delta_h 8.56 kJ -log_k 1.276; -delta_h -3.24 kcal
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 -Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 -viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
-dw 0.9e-9 100 2.1 2 0 -dw 1.56e-9 498 25 0.5 0.684
H3BO3 = H2BO3- + H+ H3BO3 = H2BO3- + H+
-log_k -9.24 -log_k -9.24
-delta_h 3.224 kcal -delta_h 3.224 kcal
@ -376,13 +376,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal -log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044 -analytic -6.009 3.377e-2 2044
-gamma 6 0 -gamma 6 0
-Vm 30.19 .01 5.75 -2.78 .308 5.4 -Vm 3.19 .01 5.75 -2.78 .308 5.4
-dw 5.06e-10 -dw 5.06e-10
Ca+2 + SO4-2 = CaSO4 Ca+2 + SO4-2 = CaSO4
-log_k 2.25 -gamma 0 4.45e-2
-delta_h 1.325 kcal -log_k 2.14; -delta_h 24.4
-dw 4.71e-10 -analytical_expression 1.478 8.29e-3 -538.2
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt -vm 2.7 2 2 -3.7
-dw 4.71e-9
Ca+2 + HSO4- = CaHSO4+ Ca+2 + HSO4- = CaHSO4+
-log_k 1.08 -log_k 1.08
Ca+2 + PO4-3 = CaPO4- Ca+2 + PO4-3 = CaPO4-
@ -419,19 +420,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
-dw 4.78e-10 -dw 4.78e-10
Mg+2 + SO4-2 = MgSO4 Mg+2 + SO4-2 = MgSO4
-gamma 0 0.2 -gamma 0 0.20
-log_k 2.42; -delta_h 19 kJ -log_k 2.42; -delta_h 19.0
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC -analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 8.65 -10.21 29.58 -18.6 1.061 -Vm 11.92 -27.758 29.752 -10.302 -0.1
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 -viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
-dw 4.45e-10 -dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2 SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047 -gamma 7 0.047
-log_k 0.52; -delta_h -13.6 kJ -log_k 0.52; -delta_h -13.6
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC -analytical_expression 0 -1.51e-3 0 0 8.604e4 # 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 -Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 -viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
-dw 0.845e-9 -200 8 0 0.965 -dw 1.11e-9 -500 3.5 0.5 0.731
Mg+2 + PO4-3 = MgPO4- Mg+2 + PO4-3 = MgPO4-
-log_k 6.589 -log_k 6.589
-delta_h 3.1 kcal -delta_h 3.1 kcal
@ -457,12 +458,19 @@ Na+ + HCO3- = NaHCO3
-viscosity -4e-2 -2.717 1.67e-5 -viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10 -dw 6.73e-10
Na+ + SO4-2 = NaSO4- Na+ + SO4-2 = NaSO4-
-gamma 5.5 0 -gamma 3.5 0.1072
-log_k 0.6; -delta_h -14.4 kJ -log_k 0.94; -delta_h 8.23
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC -analytical_expression -0.304 4.51e-3 -28.9 # 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 -Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 -viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
-dw 1.13e-9 -23 8.5 0.392 0.521 -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
Na+ + HPO4-2 = NaHPO4- Na+ + HPO4-2 = NaHPO4-
-log_k 0.29 -log_k 0.29
-gamma 5.4 0 -gamma 5.4 0
@ -477,11 +485,11 @@ K+ + HCO3- = KHCO3
-viscosity 0.7 -1.289 9e-2 -viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4- K+ + SO4-2 = KSO4-
-gamma 5.4 0.19 -gamma 5.4 0.19
-log_k 0.6; -delta_h -10.4 kJ -log_k 1.18; -delta_h 3
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 -Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 -viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
-dw 0.9e-9 63 8.48 0 1.8 -dw 1.22e-9 100 25 0.5 2.5
K+ + HPO4-2 = KHPO4- K+ + HPO4-2 = KHPO4-
-log_k 0.29 -log_k 0.29
-gamma 5.4 0 -gamma 5.4 0
@ -501,9 +509,8 @@ Fe+2 + CO3-2 = FeCO3
Fe+2 + HCO3- = FeHCO3+ Fe+2 + HCO3- = FeHCO3+
-log_k 2 -log_k 2
Fe+2 + SO4-2 = FeSO4 Fe+2 + SO4-2 = FeSO4
-log_k 2.25 -log_k 2.25; -delta_h 3.23 kcal
-delta_h 3.23 kcal -Vm 5.8 6.5 3.7 -3 -0.09
-Vm -13 0 123
Fe+2 + HSO4- = FeHSO4+ Fe+2 + HSO4- = FeHSO4+
-log_k 1.08 -log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2 Fe+2 + 2 HS- = Fe(HS)2
@ -605,9 +612,9 @@ Mn+2 + HCO3- = MnHCO3+
-log_k 1.95 -log_k 1.95
-gamma 5 0 -gamma 5 0
Mn+2 + SO4-2 = MnSO4 Mn+2 + SO4-2 = MnSO4
-log_k 2.25 -gamma 0 -0.098
-delta_h 3.37 kcal -log_k 1.408; -delta_h 21.55
-Vm -1.31 -1.83 62.3 -2.7 -Vm 1.88 6.5 10 -3 0.1
Mn+2 + 2 NO3- = Mn(NO3)2 Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6 -log_k 0.6
-delta_h -0.396 kcal -delta_h -0.396 kcal
@ -700,7 +707,8 @@ Ba+2 + HCO3- = BaHCO3+
-delta_h 5.56 kcal -delta_h 5.56 kcal
-analytic -3.0938 0.013669 -analytic -3.0938 0.013669
Ba+2 + SO4-2 = BaSO4 Ba+2 + SO4-2 = BaSO4
-log_k 2.7 -log_k 3.457; -delta_h 26.15
-vm -6.25 24.66 -4.38 10.97 0.5
Sr+2 + H2O = SrOH+ + H+ Sr+2 + H2O = SrOH+ + H+
-log_k -13.29 -log_k -13.29
-gamma 5 0 -gamma 5 0
@ -819,12 +827,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
Zn+2 + HCO3- = ZnHCO3+ Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1 -log_k 2.1
Zn+2 + SO4-2 = ZnSO4 Zn+2 + SO4-2 = ZnSO4
-log_k 2.37 -gamma 0 0.1
-delta_h 1.36 kcal -log_k 2.26; -delta_h 16.15
-Vm 2.51 0 18.8 -Vm 0.409 6.5 2 -3 0
Zn+2 + 2 SO4-2 = Zn(SO4)2-2 Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-log_k 3.28 -gamma 0.59 0.1
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 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
Zn+2 + Br- = ZnBr+ Zn+2 + Br- = ZnBr+
-log_k -0.58 -log_k -0.58
Zn+2 + 2 Br- = ZnBr2 Zn+2 + 2 Br- = ZnBr2
@ -870,12 +879,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
Cd+2 + HCO3- = CdHCO3+ Cd+2 + HCO3- = CdHCO3+
-log_k 1.5 -log_k 1.5
Cd+2 + SO4-2 = CdSO4 Cd+2 + SO4-2 = CdSO4
-log_k 2.46 -gamma 0 0.1
-delta_h 1.08 kcal -log_k 1.016; -delta_h 6.84
-Vm 10.4 0 57.9 -Vm 2.11 6.5 10 -3 0.1
Cd+2 + 2 SO4-2 = Cd(SO4)2-2 Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-log_k 3.5 -gamma 5.201 -0.1
-Vm -6.29 0 -93 0 9.5 7 0 0 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
Cd+2 + Br- = CdBr+ Cd+2 + Br- = CdBr+
-log_k 2.17 -log_k 2.17
-delta_h -0.81 kcal -delta_h -0.81 kcal
@ -995,29 +1005,24 @@ Witherite
-Vm 46 -Vm 46
Gypsum Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58 -log_k -4.55; -delta_h -6.70
-delta_h -0.109 kcal -analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
-analytic 68.2401 0 -3221.51 -25.0627 -Vm 73.9
-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 Anhydrite
CaSO4 = Ca+2 + SO4-2 CaSO4 = Ca+2 + SO4-2
-log_k -4.36 log_k -4.25; -delta_h -22.4
-delta_h -1.71 kcal -analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-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 -Vm 46.1 # 136.14 / 2.95
Celestite Celestite
SrSO4 = Sr+2 + SO4-2 SrSO4 = Sr+2 + SO4-2
-log_k -6.63 -log_k -6.63
-delta_h -4.037 kcal -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 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
-Vm 46.4 -Vm 46.4
Barite Barite
BaSO4 = Ba+2 + SO4-2 BaSO4 = Ba+2 + SO4-2
-log_k -9.97 -log_k -9.89; -delta_h 11.82
-delta_h 6.35 kcal -analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
-Vm 52.9 -Vm 52.9
Arcanite Arcanite
K2SO4 = SO4-2 + 2 K+ K2SO4 = SO4-2 + 2 K+
@ -1027,12 +1032,14 @@ Arcanite
-Vm 65.5 -Vm 65.5
Mirabilite Mirabilite
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 -log_k -0.706; -delta_h 124
-analytical_expression -53.037 0.1242 4562 # ref. 3
Vm 216 Vm 216
Thenardite Thenardite
Na2SO4 = 2 Na+ + SO4-2 Na2SO4 = 2 Na+ + SO4-2
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -log_k 0.65; -delta_h -23.1
-Vm 52.9 -analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
Vm 52.9
Epsomite Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
log_k -1.74; -delta_h 10.57 kJ log_k -1.74; -delta_h 10.57 kJ
@ -1905,7 +1912,6 @@ Pyrolusite
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
200 SAVE moles * SOLN_VOL 200 SAVE moles * SOLN_VOL
-end -end
END END
# ============================================================================================= # =============================================================================================
#(a) means amorphous. (d) means disordered, or less crystalline. #(a) means amorphous. (d) means disordered, or less crystalline.
@ -1947,8 +1953,8 @@ END
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic). # 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: # 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), # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions. # a0 = -gamma x for cations, = 0 for anions (or fitted).
# For details, consult ref. 1. # For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# ============================================================================================= # =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation: # 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) # viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@ -1957,7 +1963,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan # # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i # z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc) # B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc) # 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. # 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. # For details, consult ref. 4.

181
database/phreeqc_rates.dat
View File

@ -1,4 +1,4 @@
# 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: # 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:
# 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. # 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. # 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 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(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 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. # 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.
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) # 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.) # 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. # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e- e- = e-
H2O = H2O H2O = H2O
-dw 2.299e-9 -254 -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
Li+ = Li+ Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 -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 -dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2 Sr+2 = Sr+2
-gamma 5.26 0.121 -gamma 5.26 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 -dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2 Ba+2 = Ba+2
-gamma 5 0 -gamma 5 0
-gamma 4 0.153 # Barite solubility -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 -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 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2 SO4-2 = SO4-2
-gamma 5 -0.04 -gamma 5.0 -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 -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 -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 -viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2 -dw 1.07e-9 -77.4 10.14 0.5 0.5549
NO3- = NO3- NO3- = NO3-
-gamma 3 0 -gamma 3 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -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 -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 -dw 1.9e-9 104 1.11
# AmmH+ = AmmH+ #AmmH+ = AmmH+
# -gamma 2.50 # -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 # -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 # -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 # -dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3 H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
-dw 1.1e-9 -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 -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 -dw 1.46e-9 -36 4.352
Br- = Br- Br- = Br-
-gamma 3 0 -gamma 3 0.045
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -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 -dw 2.09e-9 208 3.5 0 0.5737
@ -206,14 +206,14 @@ H2Sg = H2Sg # H2S
-dw 2.1e-9 -dw 2.1e-9
# aqueous species # aqueous species
H2O = OH- + H+ H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-gamma 3.5 0 -gamma 3.5 0
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -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 -dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e- 2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08 -log_k -86.06; -delta_h 138.43 kcal
-delta_h 134.79 kcal -analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
-dw 2.35e-9 -dw 2.35e-9
2 H+ + 2 e- = H2 2 H+ + 2 e- = H2
@ -304,7 +304,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-delta_h -187.055 kcal -delta_h -187.055 kcal
-gamma 2.5 0 -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 -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 -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 -dw 1.98e-9 203 1.47 2.644 6.81e-2
#AmmH+ = Amm + H+ #AmmH+ = Amm + H+
NH4+ = NH3 + H+ NH4+ = NH3 + H+
@ -312,15 +312,15 @@ NH4+ = NH3 + H+
-delta_h 12.48 kcal -delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76 -analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43 -Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
-dw 2.28e-9 -dw 2.28e-9
#AmmH+ + SO4-2 = AmmHSO4- #AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4- NH4+ + SO4-2 = NH4SO4-
-gamma 2.08 -0.0416 -gamma 3.64 -4.75e-2
-log_k 1.211; -delta_h 8.56 kJ -log_k 1.276; -delta_h -3.24 kcal
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 -Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 -viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
-dw 0.9e-9 100 2.1 2 0 -dw 1.56e-9 498 25 0.5 0.684
H3BO3 = H2BO3- + H+ H3BO3 = H2BO3- + H+
-log_k -9.24 -log_k -9.24
-delta_h 3.224 kcal -delta_h 3.224 kcal
@ -372,13 +372,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal -log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044 -analytic -6.009 3.377e-2 2044
-gamma 6 0 -gamma 6 0
-Vm 30.19 .01 5.75 -2.78 .308 5.4 -Vm 3.19 .01 5.75 -2.78 .308 5.4
-dw 5.06e-10 -dw 5.06e-10
Ca+2 + SO4-2 = CaSO4 Ca+2 + SO4-2 = CaSO4
-log_k 2.25 -gamma 0 4.45e-2
-delta_h 1.325 kcal -log_k 2.14; -delta_h 24.4
-dw 4.71e-10 -analytical_expression 1.478 8.29e-3 -538.2
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt -vm 2.7 2 2 -3.7
-dw 4.71e-9
Ca+2 + HSO4- = CaHSO4+ Ca+2 + HSO4- = CaHSO4+
-log_k 1.08 -log_k 1.08
Ca+2 + PO4-3 = CaPO4- Ca+2 + PO4-3 = CaPO4-
@ -415,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
-dw 4.78e-10 -dw 4.78e-10
Mg+2 + SO4-2 = MgSO4 Mg+2 + SO4-2 = MgSO4
-gamma 0 0.2 -gamma 0 0.20
-log_k 2.42; -delta_h 19 kJ -log_k 2.42; -delta_h 19.0
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC -analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 8.65 -10.21 29.58 -18.6 1.061 -Vm 11.92 -27.758 29.752 -10.302 -0.1
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 -viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
-dw 4.45e-10 -dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2 SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047 -gamma 7 0.047
-log_k 0.52; -delta_h -13.6 kJ -log_k 0.52; -delta_h -13.6
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC -analytical_expression 0 -1.51e-3 0 0 8.604e4 # 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 -Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 -viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
-dw 0.845e-9 -200 8 0 0.965 -dw 1.11e-9 -500 3.5 0.5 0.731
Mg+2 + PO4-3 = MgPO4- Mg+2 + PO4-3 = MgPO4-
-log_k 6.589 -log_k 6.589
-delta_h 3.1 kcal -delta_h 3.1 kcal
@ -453,12 +454,19 @@ Na+ + HCO3- = NaHCO3
-viscosity -4e-2 -2.717 1.67e-5 -viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10 -dw 6.73e-10
Na+ + SO4-2 = NaSO4- Na+ + SO4-2 = NaSO4-
-gamma 5.5 0 -gamma 3.5 0.1072
-log_k 0.6; -delta_h -14.4 kJ -log_k 0.94; -delta_h 8.23
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC -analytical_expression -0.304 4.51e-3 -28.9 # 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 -Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 -viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
-dw 1.13e-9 -23 8.5 0.392 0.521 -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
Na+ + HPO4-2 = NaHPO4- Na+ + HPO4-2 = NaHPO4-
-log_k 0.29 -log_k 0.29
-gamma 5.4 0 -gamma 5.4 0
@ -473,11 +481,11 @@ K+ + HCO3- = KHCO3
-viscosity 0.7 -1.289 9e-2 -viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4- K+ + SO4-2 = KSO4-
-gamma 5.4 0.19 -gamma 5.4 0.19
-log_k 0.6; -delta_h -10.4 kJ -log_k 1.18; -delta_h 3
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 -Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 -viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
-dw 0.9e-9 63 8.48 0 1.8 -dw 1.22e-9 100 25 0.5 2.5
K+ + HPO4-2 = KHPO4- K+ + HPO4-2 = KHPO4-
-log_k 0.29 -log_k 0.29
-gamma 5.4 0 -gamma 5.4 0
@ -497,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
Fe+2 + HCO3- = FeHCO3+ Fe+2 + HCO3- = FeHCO3+
-log_k 2 -log_k 2
Fe+2 + SO4-2 = FeSO4 Fe+2 + SO4-2 = FeSO4
-log_k 2.25 -log_k 2.25; -delta_h 3.23 kcal
-delta_h 3.23 kcal -Vm 5.8 6.5 3.7 -3 -0.09
-Vm -13 0 123
Fe+2 + HSO4- = FeHSO4+ Fe+2 + HSO4- = FeHSO4+
-log_k 1.08 -log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2 Fe+2 + 2 HS- = Fe(HS)2
@ -601,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
-log_k 1.95 -log_k 1.95
-gamma 5 0 -gamma 5 0
Mn+2 + SO4-2 = MnSO4 Mn+2 + SO4-2 = MnSO4
-log_k 2.25 -gamma 0 -0.098
-delta_h 3.37 kcal -log_k 1.408; -delta_h 21.55
-Vm -1.31 -1.83 62.3 -2.7 -Vm 1.88 6.5 10 -3 0.1
Mn+2 + 2 NO3- = Mn(NO3)2 Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6 -log_k 0.6
-delta_h -0.396 kcal -delta_h -0.396 kcal
@ -672,7 +679,7 @@ H4SiO4 = H3SiO4- + H+
-delta_h 6.12 kcal -delta_h 6.12 kcal
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
-gamma 4 0 -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+ H4SiO4 = H2SiO4-2 + 2 H+
-log_k -23 -log_k -23
-delta_h 17.6 kcal -delta_h 17.6 kcal
@ -696,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
-delta_h 5.56 kcal -delta_h 5.56 kcal
-analytic -3.0938 0.013669 -analytic -3.0938 0.013669
Ba+2 + SO4-2 = BaSO4 Ba+2 + SO4-2 = BaSO4
-log_k 2.7 -log_k 3.457; -delta_h 26.15
-vm -6.25 24.66 -4.38 10.97 0.5
Sr+2 + H2O = SrOH+ + H+ Sr+2 + H2O = SrOH+ + H+
-log_k -13.29 -log_k -13.29
-gamma 5 0 -gamma 5 0
@ -815,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
Zn+2 + HCO3- = ZnHCO3+ Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1 -log_k 2.1
Zn+2 + SO4-2 = ZnSO4 Zn+2 + SO4-2 = ZnSO4
-log_k 2.37 -gamma 0 0.1
-delta_h 1.36 kcal -log_k 2.26; -delta_h 16.15
-Vm 2.51 0 18.8 -Vm 0.409 6.5 2 -3 0
Zn+2 + 2 SO4-2 = Zn(SO4)2-2 Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-log_k 3.28 -gamma 0.59 0.1
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 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
Zn+2 + Br- = ZnBr+ Zn+2 + Br- = ZnBr+
-log_k -0.58 -log_k -0.58
Zn+2 + 2 Br- = ZnBr2 Zn+2 + 2 Br- = ZnBr2
@ -866,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
Cd+2 + HCO3- = CdHCO3+ Cd+2 + HCO3- = CdHCO3+
-log_k 1.5 -log_k 1.5
Cd+2 + SO4-2 = CdSO4 Cd+2 + SO4-2 = CdSO4
-log_k 2.46 -gamma 0 0.1
-delta_h 1.08 kcal -log_k 1.016; -delta_h 6.84
-Vm 10.4 0 57.9 -Vm 2.11 6.5 10 -3 0.1
Cd+2 + 2 SO4-2 = Cd(SO4)2-2 Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-log_k 3.5 -gamma 5.201 -0.1
-Vm -6.29 0 -93 0 9.5 7 0 0 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
Cd+2 + Br- = CdBr+ Cd+2 + Br- = CdBr+
-log_k 2.17 -log_k 2.17
-delta_h -0.81 kcal -delta_h -0.81 kcal
@ -991,29 +1001,24 @@ Witherite
-Vm 46 -Vm 46
Gypsum Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58 -log_k -4.55; -delta_h -6.70
-delta_h -0.109 kcal -analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
-analytic 68.2401 0 -3221.51 -25.0627 -Vm 73.9
-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 Anhydrite
CaSO4 = Ca+2 + SO4-2 CaSO4 = Ca+2 + SO4-2
-log_k -4.36 log_k -4.25; -delta_h -22.4
-delta_h -1.71 kcal -analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-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 -Vm 46.1 # 136.14 / 2.95
Celestite Celestite
SrSO4 = Sr+2 + SO4-2 SrSO4 = Sr+2 + SO4-2
-log_k -6.63 -log_k -6.63
-delta_h -4.037 kcal -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 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
-Vm 46.4 -Vm 46.4
Barite Barite
BaSO4 = Ba+2 + SO4-2 BaSO4 = Ba+2 + SO4-2
-log_k -9.97 -log_k -9.89; -delta_h 11.82
-delta_h 6.35 kcal -analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
-Vm 52.9 -Vm 52.9
Arcanite Arcanite
K2SO4 = SO4-2 + 2 K+ K2SO4 = SO4-2 + 2 K+
@ -1023,12 +1028,14 @@ Arcanite
-Vm 65.5 -Vm 65.5
Mirabilite Mirabilite
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 -log_k -0.706; -delta_h 124
-analytical_expression -53.037 0.1242 4562 # ref. 3
Vm 216 Vm 216
Thenardite Thenardite
Na2SO4 = 2 Na+ + SO4-2 Na2SO4 = 2 Na+ + SO4-2
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 -log_k 0.65; -delta_h -23.1
-Vm 52.9 -analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
Vm 52.9
Epsomite Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
log_k -1.74; -delta_h 10.57 kJ log_k -1.74; -delta_h 10.57 kJ
@ -3133,8 +3140,8 @@ Wollastonite -6.97 700 56 0.4 0 0
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic). # 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: # 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), # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions. # a0 = -gamma x for cations, = 0 for anions (or fitted).
# For details, consult ref. 1. # For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# ============================================================================================= # =============================================================================================
# The viscosity is calculated with a (modified) Jones-Dole equation: # 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) # viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
@ -3143,7 +3150,7 @@ Wollastonite -6.97 700 56 0.4 0 0
# # b0 b1 b2 d1 d2 d3 tan # # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i # z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc) # B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc) # 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. # 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. # For details, consult ref. 4.

26
database/pitzer.dat
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@ -1,8 +1,4 @@
# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024 19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133 # pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
# 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. # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
# Details are given at the end of this file. # Details are given at the end of this file.
@ -73,13 +69,13 @@ Mg+2 = Mg+2
-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
-dw 0.705e-9 -4 5.569 0 1.047 -dw 0.705e-9 -4 5.569 0 1.047
Ca+2 = Ca+2 Ca+2 = Ca+2
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M -viscosity 0.359 -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 -dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2 Sr+2 = Sr+2
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 -dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2 Ba+2 = Ba+2
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
@ -217,11 +213,11 @@ Anthophyllite
log_k 66.8 log_k 66.8
-delta_H -483 kJ/mol -delta_H -483 kJ/mol
Vm 269 Vm 269
Antigorite # Antigorite
Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat # Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
log_k 477.19 # log_k 477.19 # seawater is impossibly supersaturated
-delta_H -3364 kJ/mol # -delta_H -3364 kJ/mol
Vm 1745 # Vm 1745
Aragonite Aragonite
CaCO3 = CO3-2 + Ca+2 CaCO3 = CO3-2 + Ca+2
log_k -8.336 log_k -8.336
@ -1030,7 +1026,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan # # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i # z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc) # B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions # fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc) # 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. # 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. # For details, consult ref. 5.

1
database/sit.dat
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@ -14345,4 +14345,3 @@ SO2 = 2 H+ + SO3-2 - H2O
delta_h -48.42 #kJ/mol delta_h -48.42 #kJ/mol
# Enthalpy of formation: -296.810 kJ/mol 89COX/WAG # Enthalpy of formation: -296.810 kJ/mol 89COX/WAG
-analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0 -analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0

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1
database/wateq4f.dat
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@ -4033,4 +4033,3 @@ Pyrolusite
200 SAVE moles * SOLN_VOL 200 SAVE moles * SOLN_VOL
-end -end
END END

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

9
examples/c/.github/superprojects.json vendored Normal file
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@ -0,0 +1,9 @@
{
"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 Normal file
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@ -0,0 +1,19 @@
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 Normal file
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@ -0,0 +1,16 @@
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 Normal file
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@ -0,0 +1,37 @@
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 Normal file
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@ -0,0 +1 @@
[]

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

@ -0,0 +1,9 @@
{
"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 Normal file
View File

@ -0,0 +1,19 @@
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 Normal file
View File

@ -0,0 +1,16 @@
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 Normal file
View File

@ -0,0 +1,37 @@
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): class PhreeqcCalculator(object):
"""All PHREEQC calculations happen here. """All PHREEQC calculations happen here.
This is the only place where we interact wit IPhreeqc. This is the only place where we interact with IPhreeqc.
Each instance of this class might run in a different Each instance of this class might run in a different
process using `multiprocessing`. process using `multiprocessing`.
""" """

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

9
examples/fortran/.github/superprojects.json vendored Normal file
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@ -0,0 +1,9 @@
{
"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 Normal file
View File

@ -0,0 +1,19 @@
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 Normal file
View File

@ -0,0 +1,16 @@
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 Normal file
View File

@ -0,0 +1,37 @@
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

@ -128,6 +128,12 @@ configure_file(
COPYONLY COPYONLY
) )
configure_file(
../database/stimela.dat
stimela.dat
COPYONLY
)
configure_file( configure_file(
../database/ColdChem.dat ../database/ColdChem.dat
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", std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
"Amm.dat", "frezchem.dat", "iso.dat", "Amm.dat", "frezchem.dat", "iso.dat",
"llnl.dat", "minteq.dat", "minteq.v4.dat", "llnl.dat", "minteq.dat", "minteq.v4.dat",
"sit.dat","ColdChem.dat","core10.dat", "sit.dat", "stimela.dat" ,"ColdChem.dat","core10.dat",
"Tipping_Hurley.dat" "Tipping_Hurley.dat"
}; };
@ -283,7 +283,7 @@ TEST(TestIPhreeqc, TestSetErrorOn)
ASSERT_EQ(false, ::FileExists("missing.file")); ASSERT_EQ(false, ::FileExists("missing.file"));
IPhreeqc obj; IPhreeqc obj;
ASSERT_EQ(true, obj.GetErrorOn()); // intial setting is true ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true
obj.SetErrorOn(false); obj.SetErrorOn(false);
ASSERT_EQ(false, obj.GetErrorOn()); ASSERT_EQ(false, obj.GetErrorOn());
@ -314,7 +314,7 @@ TEST(TestIPhreeqc, TestSetErrorOn2)
obj.SetErrorFileOn(true); obj.SetErrorFileOn(true);
obj.SetErrorFileName(ERR_FILENAME); obj.SetErrorFileName(ERR_FILENAME);
ASSERT_EQ(true, obj.GetErrorOn()); // intial setting is true ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true
obj.SetErrorOn(false); obj.SetErrorOn(false);
ASSERT_EQ(false, obj.GetErrorOn()); ASSERT_EQ(false, obj.GetErrorOn());
@ -3829,7 +3829,7 @@ TEST(TestIPhreeqc, TestCErrorReporter)
TEST(TestIPhreeqc, TestDelete) TEST(TestIPhreeqc, TestDelete)
{ {
const char input[] = const char input[] =
"SOLUTION 1 # definition of intial condition 1\n" "SOLUTION 1 # definition of initial 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" "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" "END\n"
"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\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", std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
"Amm.dat", "frezchem.dat", "iso.dat", "Amm.dat", "frezchem.dat", "iso.dat",
"llnl.dat", "minteq.dat", "minteq.v4.dat", "llnl.dat", "minteq.dat", "minteq.v4.dat",
"sit.dat","ColdChem.dat","core10.dat", "sit.dat", "stimela.dat", "ColdChem.dat","core10.dat",
"Tipping_Hurley.dat" "Tipping_Hurley.dat"
}; };
@ -190,7 +190,7 @@ TEST(TestIPhreeqcLib, TestSetErrorOn)
int n = ::CreateIPhreeqc(); int n = ::CreateIPhreeqc();
ASSERT_TRUE(n >= 0); ASSERT_TRUE(n >= 0);
ASSERT_EQ(1, ::GetErrorOn(n)); // intial setting is true ASSERT_EQ(1, ::GetErrorOn(n)); // initial setting is true
ASSERT_EQ(IPQ_OK, ::SetErrorOn(n, 0)); ASSERT_EQ(IPQ_OK, ::SetErrorOn(n, 0));
ASSERT_EQ(0, ::GetErrorOn(n)); ASSERT_EQ(0, ::GetErrorOn(n));
@ -4005,7 +4005,7 @@ TEST(TestIPhreeqcLib, TestIEEE)
TEST(TestIPhreeqcLib, TestDelete) TEST(TestIPhreeqcLib, TestDelete)
{ {
const char input[] = const char input[] =
"SOLUTION 1 # definition of intial condition 1\n" "SOLUTION 1 # definition of initial 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" "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" "END\n"
"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\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 # from the top-level of a branches/0.24.2 working copy will create
# the 0.24.2 release tarball. # the 0.24.2 release tarball.
# #
# When building a alpha, beta or rc tarballs pass the apppropriate flag # When building a alpha, beta or rc tarballs pass the appropriate flag
# followed by the number for that release. For example you'd do # followed by the number for that release. For example you'd do
# the following for a Beta 1 release: # the following for a Beta 1 release:
# ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1 # ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1

2
packages/dist.sh
View File

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

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

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

@ -0,0 +1,10 @@
{
"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 Normal file
View File

@ -0,0 +1,19 @@
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 Normal file
View File

@ -0,0 +1,16 @@
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 Normal file
View File

@ -0,0 +1,37 @@
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

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

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

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

139
phreeqc3-doc/RELEASE.TXT
View File

@ -1,4 +1,143 @@
Version @PHREEQC_VER@: @PHREEQC_DATE@ 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 November 15, 2024
----------------- -----------------

1
phreeqc3-examples/.github/subtrees.json vendored Normal file
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@ -0,0 +1 @@
[]

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

@ -0,0 +1,19 @@
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 Normal file
View File

@ -0,0 +1,37 @@
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 3.9) cmake_minimum_required (VERSION 3.10)
SET(phreeqc_EXAMPLES SET(phreeqc_EXAMPLES
co2.dat co2.dat

2
phreeqc3-examples/Makefile.am
View File

@ -8,6 +8,8 @@ examplesdir = $(docdir)/examples
dist_examples_DATA = $(EXAMPLES) dist_examples_DATA = $(EXAMPLES)
EXAMPLES= \ EXAMPLES= \
co2.dat \
co2_VP.dat \
co2.tsv \ co2.tsv \
ex1 \ ex1 \
ex2 \ 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(-3) 1.724e-06 1.724e-06
N(5) 4.847e-06 4.847e-06 N(5) 4.847e-06 4.847e-06
Na 4.854e-01 4.854e-01 Na 4.854e-01 4.854e-01
O(0) 4.381e-04 4.381e-04 Equilibrium with O2(g) O(0) 4.378e-04 4.378e-04 Equilibrium with O2(g)
S(6) 2.926e-02 2.926e-02 S(6) 2.926e-02 2.926e-02
Si 7.382e-05 7.382e-05 Si 7.382e-05 7.382e-05
U 1.437e-08 1.437e-08 U 1.437e-08 1.437e-08
@ -122,210 +122,212 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
pH = 8.220 pH = 8.220
pe = 8.451 pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52856 Specific Conductance (µS/cm, 25°C) = 52941
Density (g/cm³) = 1.02328 Density (g/cm³) = 1.02326
Volume (L) = 1.01278 Volume (L) = 1.01280
Viscosity (mPa s) = 0.96030 Viscosity (mPa s) = 0.95735
Activity of water = 0.981 Activity of water = 0.981
Ionic strength (mol/kgw) = 6.704e-01 Ionic strength (mol/kgw) = 6.736e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.238e-03 Total carbon (mol/kg) = 2.240e-03
Total CO2 (mol/kg) = 2.238e-03 Total CO2 (mol/kg) = 2.240e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.936e-04 Electrical balance (eq) = 7.936e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7 Iterations = 7
Total H = 1.110148e+02 Total H = 1.110148e+02
Total O = 5.563071e+01 Total O = 5.563072e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts) Redox couple pe Eh (volts)
N(-3)/N(5) 4.6753 0.2766 N(-3)/N(5) 4.6758 0.2766
O(-2)/O(0) 12.4061 0.7339 O(-2)/O(0) 12.4018 0.7336
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 OH- 2.705e-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 H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.238e-03 C(4) 2.240e-03
HCO3- 1.541e-03 1.041e-03 -2.812 -2.983 -0.170 25.99 HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
CO3-2 3.888e-05 8.103e-06 -4.410 -5.091 -0.681 -0.52 CO3-2 3.913e-05 8.141e-06 -4.408 -5.089 -0.682 -0.51
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43 CO2 1.305e-05 1.445e-05 -4.885 -4.840 0.044 34.43
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
(CO2)2 3.254e-12 3.797e-12 -11.488 -11.421 0.067 68.87 (CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87
FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
Ca 1.066e-02 Ca 1.066e-02
Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70 Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0) CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0)
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
Cl 5.657e-01 Cl 5.657e-01
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0)
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.342e-19 Fe(2) 6.509e-19
Fe+2 4.879e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72 Fe+2 4.937e-19 1.132e-19 -18.307 -18.946 -0.640 -20.71
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0) FeOH+ 8.782e-21 5.825e-21 -20.056 -20.235 -0.178 (0)
Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0) Fe(OH)2 6.910e-24 8.069e-24 -23.161 -23.093 0.067 (0)
Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0) Fe(OH)3- 7.355e-26 4.879e-26 -25.133 -25.312 -0.178 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
Fe(3) 3.711e-08 Fe(3) 3.711e-08
Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0) Fe(OH)3 2.772e-08 3.237e-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)4- 7.112e-09 4.804e-09 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0) Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0)
FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0) FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0)
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.421e-19 2.725e-20 -18.466 -19.565 -1.099 (0) Fe+3 3.429e-19 2.727e-20 -18.465 -19.564 -1.099 (0)
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) FeCl3 1.431e-20 1.672e-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) Fe2(OH)2+4 2.364e-24 2.209e-26 -23.626 -25.656 -2.029 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0) Fe3(OH)4+5 1.056e-29 7.126e-33 -28.976 -32.147 -3.171 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61 H2 0.000e+00 0.000e+00 -44.461 -44.394 0.067 28.61
K 1.058e-02 K 1.058e-02
K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
Mg 5.507e-02 Mg 5.507e-02
Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0)
Mn(2) 3.773e-09 Mn(2) 3.773e-09
Mn+2 2.125e-09 4.877e-10 -8.673 -9.312 -0.639 -16.37 Mn+2 2.180e-09 4.998e-10 -8.662 -9.301 -0.640 -16.36
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
MnOH+ 3.075e-12 2.040e-12 -11.512 -11.690 -0.178 (0) MnOH+ 3.152e-12 2.091e-12 -11.501 -11.680 -0.178 (0)
Mn(OH)3- 5.021e-20 3.332e-20 -19.299 -19.477 -0.178 (0) Mn(OH)3- 5.147e-20 3.414e-20 -19.288 -19.467 -0.178 (0)
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
Mn(3) 5.345e-26 Mn(3) 5.486e-26
Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0) Mn+3 5.486e-26 4.363e-27 -25.261 -26.360 -1.099 (0)
N(-3) 1.724e-06 N(-3) 1.724e-06
NH4+ 1.601e-06 9.008e-07 -5.796 -6.045 -0.250 18.48 NH4+ 1.585e-06 8.912e-07 -5.800 -6.050 -0.250 18.48
NH3 7.301e-08 8.519e-08 -7.137 -7.070 0.067 24.42 NH3 7.217e-08 8.428e-08 -7.142 -7.074 0.067 24.42
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92 NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
N(5) 4.847e-06 N(5) 4.847e-06
NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29 NO3- 4.847e-06 2.845e-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 Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
Na 4.854e-01 Na 4.854e-01
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
O(0) 4.381e-04 Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40 O(0) 4.378e-04
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40
S(6) 2.926e-02 S(6) 2.926e-02
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42 NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92 Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) 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)
Si 7.382e-05 Si 7.382e-05
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 H3SiO4- 3.208e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
U(4) 9.680e-22 U(4) 9.579e-22
U(OH)5- 9.679e-22 7.224e-22 -21.014 -21.141 -0.127 (0) U(OH)5- 9.578e-22 7.152e-22 -21.019 -21.146 -0.127 (0)
U(OH)4 1.546e-25 1.804e-25 -24.811 -24.744 0.067 (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 -47.019 -49.052 -2.032 (0) U+4 0.000e+00 0.000e+00 -47.027 -49.056 -2.029 (0)
U(5) 1.519e-18 U(5) 1.505e-18
UO2+ 1.519e-18 1.134e-18 -17.818 -17.945 -0.127 (0) UO2+ 1.505e-18 1.124e-18 -17.822 -17.949 -0.127 (0)
U(6) 1.437e-08 U(6) 1.437e-08
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
UO2OH+ 3.172e-14 2.368e-14 -13.499 -13.626 -0.127 (0) UO2OH+ 3.147e-14 2.350e-14 -13.502 -13.629 -0.127 (0)
UO2+2 2.837e-16 8.807e-17 -15.547 -16.055 -0.508 (0) UO2+2 2.812e-16 8.742e-17 -15.551 -16.058 -0.507 (0)
(UO2)2(OH)2+2 1.566e-21 4.860e-22 -20.805 -21.313 -0.508 (0) (UO2)2(OH)2+2 1.540e-21 4.789e-22 -20.812 -21.320 -0.507 (0)
(UO2)3(OH)5+ 2.388e-23 1.782e-23 -22.622 -22.749 -0.127 (0) (UO2)3(OH)5+ 2.334e-23 1.743e-23 -22.632 -22.759 -0.127 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.09 -5.37 -4.28 CaSO4 Anhydrite -0.94 -5.25 -4.31 CaSO4
Aragonite 0.64 -7.69 -8.34 CaCO3 Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4 Arcanite -5.15 -7.03 -1.88 K2SO4
Calcite 0.79 -7.69 -8.48 CaCO3 Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2 Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.84 -1.47 CO2 CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2 Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O Epsomite -2.82 -4.56 -1.74 MgSO4:7H2O
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O Gypsum -0.72 -5.27 -4.55 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2 H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.49 -0.92 1.57 NaCl Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.57 62.60 61.03 Mn3O4 Hausmannite 1.60 62.63 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3 Hematite 14.17 10.17 -4.01 Fe2O3
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O
Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6 Jarosite-K -7.70 -16.91 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O Kieserite -3.35 -4.51 -1.16 MgSO4:H2O
Manganite 2.40 27.74 25.34 MnOOH Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O Melanterite -19.44 -21.65 -2.21 FeSO4:7H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O Mirabilite -2.96 -3.67 -0.71 Na2SO4:10H2O
NH3(g) -8.87 -7.07 1.80 NH3 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 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.09 7.11 15.20 Mn(OH)2 Pyrochroite -8.08 7.12 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O Pyrolusite 6.98 48.36 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2 Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.27 -14.40 -11.13 MnCO3 Rhodochrosite -3.26 -14.39 -11.13 MnCO3
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.15 -24.04 -10.89 FeCO3 Siderite -13.15 -24.04 -10.89 FeCO3
SiO2(a) -1.36 -4.07 -2.71 SiO2 SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl Sylvite -3.54 -2.64 0.90 KCl
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2
Thenardite -3.41 -3.71 -0.30 Na2SO4 Thenardite -4.23 -3.58 0.65 Na2SO4
Uraninite -12.70 -16.19 -3.49 UO2 Uraninite -12.70 -16.19 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.

40
phreeqc3-examples/ex10.out
View File

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

4
phreeqc3-examples/ex11
View File

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

25
phreeqc3-examples/ex11.out
View File

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

186
phreeqc3-examples/ex11trn.sel
View File

@ -7,96 +7,96 @@
5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01 5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01
6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01 6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01
7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01 7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01
8 1.000000000001e-03 3.099695935214e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01 8 1.000000000001e-03 3.099695935216e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01
9 1.000000000001e-03 1.500942119489e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01 9 1.000000000001e-03 1.500905973391e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01
10 1.000000000001e-03 6.337830597342e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01 10 1.000000000001e-03 6.337810130194e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01
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95 3.316912256408e-07 1.199976707113e-03 4.584400974714e-06 5.975419539002e-04 2.387500000000e+00 95 3.316912256047e-07 1.199976707113e-03 4.584400981034e-06 5.975419538989e-04 2.387500000000e+00
96 2.627259549757e-07 1.199981336185e-03 3.673012861562e-06 5.980321305921e-04 2.412500000000e+00 96 2.627259549445e-07 1.199981336185e-03 3.673012866959e-06 5.980321305909e-04 2.412500000000e+00
97 2.081138874134e-07 1.199985054462e-03 2.944235324406e-06 5.984238253944e-04 2.437500000000e+00 97 2.081138873864e-07 1.199985054462e-03 2.944235329006e-06 5.984238253934e-04 2.437500000000e+00
98 1.648621779965e-07 1.199988039067e-03 2.361099157053e-06 5.987370193327e-04 2.462500000000e+00 98 1.648621779734e-07 1.199988039067e-03 2.361099160966e-06 5.987370193318e-04 2.462500000000e+00
99 1.306040218716e-07 1.199990433149e-03 1.894222604012e-06 5.989875866872e-04 2.487500000000e+00 99 1.306040218517e-07 1.199990433149e-03 1.894222607335e-06 5.989875866865e-04 2.487500000000e+00
100 1.034670378746e-07 1.199992352295e-03 1.520225735974e-06 5.991881536132e-04 2.512500000000e+00 100 1.034670378576e-07 1.199992352295e-03 1.520225738791e-06 5.991881536126e-04 2.512500000000e+00

4
phreeqc3-examples/ex12
View File

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

6
phreeqc3-examples/ex12.out
View File

@ -52,13 +52,9 @@ Reading input data for simulation 1.
KX 0.048 KX 0.048
PRINT PRINT
reset false 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... Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns...
WARNING:
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns... Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...

120
phreeqc3-examples/ex12.sel
View File

@ -64,63 +64,63 @@
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166666 2.173421535646e+01 2.173403615953e+01 2.265963837554e+00 2.269804797032e+01 0.166666 2.173421535646e+01 2.173403615952e+01 2.265963837553e+00 2.269804797032e+01
0.499999 1.732877881136e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01 0.499999 1.732877881136e+01 1.732819001086e+01 6.671809981446e+00 2.011807085410e+01
0.833333 1.328084086481e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01 0.833333 1.328084086481e+01 1.327978568452e+01 1.072021430458e+01 1.760856603200e+01
1.16667 9.764795284605e+00 9.763307030585e+00 1.423669295683e+01 1.521227157407e+01 1.16667 9.764795284605e+00 9.763307030575e+00 1.423669295682e+01 1.521227157402e+01
1.5 6.876991639258e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01 1.5 6.876991639258e+00 6.875215357908e+00 1.712478462907e+01 1.296595961048e+01
1.83333 4.633455927868e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01 1.83333 4.633455927868e+00 4.631602980059e+00 1.936839700746e+01 1.089879733960e+01
2.16666 2.983966658160e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00 2.16666 2.983966658160e+00 2.982242889579e+00 2.101775709909e+01 9.031344427757e+00
2.5 1.835677067321e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00 2.5 1.835677067321e+00 1.834226374356e+00 2.216577361579e+01 7.375229710892e+00
2.83333 1.078314727984e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00 2.83333 1.078314727984e+00 1.077198297082e+00 2.292280169463e+01 5.933476222831e+00
3.16666 6.047305559881e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00 3.16666 6.047305559881e-01 6.039382768019e-01 2.339606171642e+01 4.701379781811e+00
3.5 3.237709471477e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00 3.5 3.237709471477e-01 3.232490525737e-01 2.367675094202e+01 3.667800399947e+00
3.83333 1.655104664919e-01 1.651896628002e-01 2.383481033299e+01 2.816701882844e+00 3.83333 1.655104664919e-01 1.651896628094e-01 2.383481033297e+01 2.816701882840e+00
4.16666 8.080257208790e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00 4.16666 8.080257208790e-02 8.061777230439e-02 2.391938222446e+01 2.128773573943e+00
4.5 3.768568648974e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00 4.5 3.768568648974e-02 3.758557521047e-02 2.396241442236e+01 1.582986272151e+00
4.83333 1.679767757983e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00 4.83333 1.679767757983e-02 1.674652868515e-02 2.398325346951e+01 1.157966472261e+00
5.16666 7.158752068527e-03 7.134045500783e-03 2.399286595322e+01 8.331126368298e-01 5.16666 7.158752068527e-03 7.134045498639e-03 2.399286595319e+01 8.331126368288e-01
5.49999 2.918449216371e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01 5.49999 2.918449216371e-03 2.907143228024e-03 2.399709285582e+01 5.894176946317e-01
5.83333 1.138722696853e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01 5.83333 1.138722696853e-03 1.133812458958e-03 2.399886618686e+01 4.099979928610e-01
6.16666 4.254688739372e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01 6.16666 4.254688739372e-04 4.234417516203e-04 2.399957655776e+01 2.803568840115e-01
6.49999 1.523139983733e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01 6.49999 1.523139983733e-04 1.515173747129e-04 2.399984848228e+01 1.884293356558e-01
6.83333 5.227267561574e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01 6.83333 5.227267561574e-05 5.197429139505e-05 2.399994802546e+01 1.244625136568e-01
7.16666 1.720732481390e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02 7.16666 1.720732481390e-05 1.710067670559e-05 2.399998289914e+01 8.078763518346e-02
7.49999 5.436192377492e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02 7.49999 5.436192377492e-06 5.399779934721e-06 2.399999460008e+01 5.153271367642e-02
7.83333 1.649130960882e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02 7.83333 1.649130960882e-06 1.637243309891e-06 2.399999836265e+01 3.231654723603e-02
8.16666 4.806491384918e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02 8.16666 4.806491384918e-07 4.769346821798e-07 2.399999952298e+01 1.995365519780e-02
8.49999 1.346725367296e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02 8.49999 1.346725367296e-07 1.335606127303e-07 2.399999986637e+01 1.218958904147e-02
8.83332 3.634765900813e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03 8.83332 3.634765900813e-08 3.602791839459e-08 2.399999996391e+01 7.477287155024e-03
9.16666 9.688623041821e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03 9.16666 9.688623041821e-09 9.597780290504e-09 2.399999999035e+01 4.798487469933e-03
9.49999 3.521368977494e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03 9.49999 3.521368977494e-09 3.486222293220e-09 2.399999999646e+01 3.529761276501e-03
9.83332 5.266906602284e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03 9.83332 5.266906602284e-09 5.215749226507e-09 2.399999999473e+01 3.350250040814e-03
10.1667 1.826871464878e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03 10.1667 1.826871464878e-08 1.810246324016e-08 2.399999998184e+01 4.187235208024e-03
10.5 6.734356351424e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03 10.5 6.734356351424e-08 6.676736160418e-08 2.399999993318e+01 6.195716013747e-03
10.8333 2.402639315261e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03 10.8333 2.402639315261e-07 2.383343345219e-07 2.399999976160e+01 9.768664012917e-03
11.1667 8.242843021403e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02 11.1667 8.242843021403e-07 8.180891038829e-07 2.399999918184e+01 1.557505013534e-02
11.5 2.716922550563e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02 11.5 2.716922550563e-06 2.697877246518e-06 2.399999730203e+01 2.462264894634e-02
11.8333 8.598959195576e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02 11.8333 8.598959195576e-06 8.542946811951e-06 2.399999145694e+01 3.834165440468e-02
12.1667 2.611819664726e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02 12.1667 2.611819664726e-05 2.596074262029e-05 2.399997403911e+01 5.868305693642e-02
12.5 7.608967018345e-05 7.566701745618e-05 2.399992433285e+01 8.822247450201e-02 12.5 7.608967018345e-05 7.566701713579e-05 2.399992433280e+01 8.822247450093e-02
12.8333 2.124941138848e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01 12.8333 2.124941138848e-04 2.114118443810e-04 2.399978858791e+01 1.302558794728e-01
13.1667 5.685367830447e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01 13.1667 5.685367830447e-04 5.658959579464e-04 2.399943410371e+01 1.888688939337e-01
13.5 1.456506511482e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01 13.5 1.456506511482e-03 1.450373186789e-03 2.399854962636e+01 2.689568433448e-01
13.8333 3.570772370464e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01 13.8333 3.570772370464e-03 3.557230846911e-03 2.399644276854e+01 3.761696764497e-01
14.1667 8.372702448878e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01 14.1667 8.372702448878e-03 8.344318210639e-03 2.399165568097e+01 5.167554989985e-01
14.5 1.876668623866e-02 1.871028306262e-02 2.398128971588e+01 6.972801618698e-01 14.5 1.876668623866e-02 1.871028306587e-02 2.398128971585e+01 6.972801618690e-01
14.8333 4.018855159260e-02 4.008246069532e-02 2.395991753791e+01 9.242091443387e-01 14.8333 4.018855159260e-02 4.008246070012e-02 2.395991753788e+01 9.242091443376e-01
15.1667 8.218587186998e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00 15.1667 8.218587186998e-02 8.199729506765e-02 2.391800270312e+01 1.203352315082e+00
15.5 1.604262489166e-01 1.601100284715e-01 2.383988996925e+01 1.539191520809e+00 15.5 1.604262489166e-01 1.601100284779e-01 2.383988996924e+01 1.539191520807e+00
15.8333 2.987859018794e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00 15.8333 2.987859018794e-01 2.982865097159e-01 2.370171348748e+01 1.934133647610e+00
16.1667 5.307585250826e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00 16.1667 5.307585250826e-01 5.300169113002e-01 2.346998308534e+01 2.387754908516e+00
16.5 8.989956902585e-01 8.979611508074e-01 2.310203884528e+01 2.896121734266e+00 16.5 8.989956902585e-01 8.979611508127e-01 2.310203884528e+01 2.896121734263e+00
16.8333 1.451582042860e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00 16.8333 1.451582042860e+00 1.450226361457e+00 2.254977363414e+01 3.451285434098e+00
17.1666 2.233972730531e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00 17.1666 2.233972730531e+00 2.232300602882e+00 2.176769939234e+01 4.041047732557e+00
17.5 3.276610345963e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00 17.5 3.276610345963e+00 3.274658958341e+00 2.072534103671e+01 4.649079608373e+00
17.8333 4.580032364282e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00 17.8333 4.580032364282e+00 4.577856581130e+00 1.942214341402e+01 5.255445898751e+00
18.1666 6.101263068319e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00 18.1666 6.101263068319e+00 6.098911107813e+00 1.790108888775e+01 5.837544906621e+00
18.5 7.746550871479e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00 18.5 7.746550871479e+00 7.744044086595e+00 1.625595590970e+01 6.371420572379e+00
18.8333 9.375124347455e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00 18.8333 9.375124347455e+00 9.372456106649e+00 1.462754389060e+01 6.833351769764e+00
19.1666 1.081616435426e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00 19.1666 1.081616435426e+01 1.081332243664e+01 1.318667756164e+01 7.201577340311e+00
19.5 1.189711476997e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00 19.5 1.189711476997e+01 1.189411416972e+01 1.210588582943e+01 7.457984760704e+00
19.8333 1.247718192013e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00 19.8333 1.247718192013e+01 1.247408415262e+01 1.152591584704e+01 7.589581188882e+00

7
phreeqc3-examples/ex12a
View File

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

17
phreeqc3-examples/ex12a.out
View File

@ -72,14 +72,12 @@ Reading input data for simulation 1.
shifts 1 shifts 1
flow_direction diffusion flow_direction diffusion
boundary_conditions constant closed boundary_conditions constant closed
lengths 1.0 lengths 20*1.0
thermal_diffusion 3.0 # Heat is retarded equal to Na thermal_diffusion 3.0 # Heat is retarded equal to Na
dispersivities 0.0 # No dispersion dispersivities 20*0.0 # No dispersion
diffusion_coefficient 0.3e-9 # m^2/s diffusion_coefficient 0.3e-9 # m^2/s
time_step 1.0e+10 # 317 years, 19 substeps will be used time_step 1.0e+10 # 317 years, 19 substeps will be used
SELECTED_OUTPUT 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 file ex12a.sel
high_precision true high_precision true
reset false reset false
@ -115,9 +113,8 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
2080 RETURN 2080 RETURN
END END
WARNING:
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
SELECTED_OUTPUT SELECTED_OUTPUT
active false # See also PRINT; selected_output false active false # See also PRINT; selected_output false
@ -133,16 +130,14 @@ Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
END END
TRANSPORT # no need to redefine parameters that don't change from 20 cell model TRANSPORT # no need to redefine parameters that don't change from 20 cell model
cells 60 cells 60
lengths 0.33333333333333333 lengths 60*0.33333333333333333
disp 60*0.0
punch_cells 1-60 punch_cells 1-60
SELECTED_OUTPUT 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 active true # See also PRINT; selected_output false
END END
WARNING:
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
SOLUTION # Initial solution calculation for pure water SOLUTION # Initial solution calculation for pure water
PRINT PRINT

198
phreeqc3-examples/ex12a.sel
View File

@ -1,46 +1,46 @@
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+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 2.400000000010e+01 0.000000000000e+00 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11 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 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04 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 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-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 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161036e-05 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 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-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 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-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 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06 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 5.906785140030e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07 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 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08 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 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09 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 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03 9.5 1.396593678491e-07 1.389123927339e-07 2.399999986120e+01 2.055609847093e-03
10.5 1.138869022165e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03 10.5 1.138869022165e-06 1.133447608928e-06 2.399999886666e+01 4.374443607424e-03
11.5 2.090811414807e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02 11.5 2.090811414807e-05 2.082226930681e-05 2.399997917782e+01 2.044715368547e-02
12.5 2.951795283095e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02 12.5 2.951795283095e-04 2.941575641842e-04 2.399970584244e+01 7.995922685934e-02
13.5 3.221164571556e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01 13.5 3.221164571556e-03 3.212049565156e-03 2.399678795017e+01 2.567109777338e-01
14.5 2.715473190776e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01 14.5 2.715473190776e-02 2.709461903648e-02 2.397290538005e+01 6.850286499837e-01
15.5 1.753541124074e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00 15.5 1.753541124074e-01 1.750694114115e-01 2.382493058644e+01 1.533872870595e+00
16.5 8.525032219987e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00 16.5 8.525032219987e-01 8.515834471066e-01 2.314841654904e+01 2.902126148036e+00
17.5 3.032149930886e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00 17.5 3.032149930886e+00 3.030261194922e+00 2.096973880002e+01 4.663139220088e+00
18.5 7.550952819370e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00 18.5 7.550952819370e+00 7.548456392627e+00 1.645154360353e+01 6.385483516912e+00
19.5 1.235834674267e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00 19.5 1.235834674267e+01 1.235529368932e+01 1.164470631042e+01 7.468268986451e+00
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+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 0.5 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 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 19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305774e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01 0.166667 2.173421305774e+01 2.173403386062e+01 2.265966136452e+00 2.269804666230e+01
0.5 1.732877229921e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885942481e-08 3.998622946025e-05 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 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01 0.833333 1.328083118520e+01 1.327977600372e+01 1.072022398538e+01 1.760855984591e+01
1.16667 9.764783867926e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01 1.16667 9.764783867926e+00 9.763295612541e+00 1.423670437486e+01 1.521226338233e+01
1.5 6.876979953496e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470932e-06 5.706265744738e-05 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 1.936840775690e+01 1.089878644681e+01 1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775689e+01 1.089878644678e+01
2.16667 2.983957613890e+00 2.982233846716e+00 2.101776614196e+01 9.031332911150e+00 2.16667 2.983957613890e+00 2.982233846720e+00 2.101776614195e+01 9.031332911126e+00
2.5 1.835670035543e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299458e-06 1.617537638523e-05 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 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00 2.83333 1.078309641974e+00 1.077193213990e+00 2.292280677772e+01 5.933464823754e+00
3.16667 6.047271174932e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00 3.16667 6.047271174932e-01 6.039348412011e-01 2.339606515202e+01 4.701369003147e+00
3.5 3.237687664602e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892212e-06 -3.366526094922e-06 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 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00 3.83333 1.655091654568e-01 1.651883636903e-01 2.383481163209e+01 2.816693051599e+00
4.16667 8.080184013938e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00 4.16667 8.080184013938e-02 8.061704169374e-02 2.391938295507e+01 2.128765894909e+00
4.5 3.768529740313e-02 3.758518697825e-02 2.396241481061e+01 1.582979760724e+00 5.639342372492e-06 -2.476867168244e-06 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 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00 4.83333 1.679748180460e-02 1.674633341958e-02 2.398325366478e+01 1.157961083142e+00
5.16667 7.158658677381e-03 7.133952391644e-03 2.399286604633e+01 8.331082803354e-01 5.16667 7.158658677381e-03 7.133952389501e-03 2.399286604629e+01 8.331082803344e-01
5.5 2.918406918575e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089512e-06 -4.912290758281e-07 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 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01 5.83333 1.138704484326e-03 1.133794317495e-03 2.399886620500e+01 4.099953343102e-01
6.16667 4.254614095066e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01 6.16667 4.254614095066e-04 4.234343197745e-04 2.399957656520e+01 2.803548753963e-01
6.5 1.523110829998e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673548e-08 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 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01 6.83333 5.227158937090e-05 5.197321094117e-05 2.399994802654e+01 1.244614394092e-01
7.16667 1.720693832796e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02 7.16667 1.720693832796e-05 1.710029247352e-05 2.399998289953e+01 8.078687428780e-02
7.5 5.436060938942e-06 5.399649415898e-06 2.399999460027e+01 5.153218579103e-02 1.262649985252e-06 -2.664487783141e-09 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 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02 7.83333 1.649088196500e-06 1.637200839026e-06 2.399999836269e+01 3.231618817415e-02
8.16667 4.806358161413e-07 4.769214798035e-07 2.399999952305e+01 1.995341519604e-02 8.16667 4.806358161413e-07 4.769214583283e-07 2.399999952299e+01 1.995341519396e-02
8.5 1.346685591699e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268248e-11 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 3.602679113545e-08 2.399999996396e+01 7.477181955864e-03 8.83333 3.634651795932e-08 3.602678702572e-08 2.399999996391e+01 7.477181954098e-03
9.16667 9.688299811041e-09 9.597461159246e-09 2.399999999039e+01 4.798414843917e-03 9.16667 9.688299811041e-09 9.597459993551e-09 2.399999999035e+01 4.798414842273e-03
9.5 3.521245211305e-09 3.486098607351e-09 2.399999999651e+01 3.529705336616e-03 9.5 3.521245211305e-09 3.486099726033e-09 2.399999999646e+01 3.529705335038e-03
9.83333 5.266729327194e-09 5.215572366278e-09 2.399999999478e+01 3.350197792357e-03 9.83333 5.266729327194e-09 5.215573622272e-09 2.399999999473e+01 3.350197790833e-03
10.1667 1.826814043527e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03 10.1667 1.826814043527e-08 1.810189407769e-08 2.399999998184e+01 4.187174718005e-03
10.5 6.734157443551e-08 6.676539459886e-08 2.399999993322e+01 6.195634766519e-03 10.5 6.734157443551e-08 6.676538891465e-08 2.399999993318e+01 6.195634765137e-03
10.8333 2.402572726978e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03 10.8333 2.402572726978e-07 2.383277269947e-07 2.399999976161e+01 9.768547400295e-03
11.1667 8.242629303642e-07 8.180679126566e-07 2.399999918191e+01 1.557488011882e-02 11.1667 8.242629303642e-07 8.180678855293e-07 2.399999918186e+01 1.557488011750e-02
11.5 2.716856872536e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02 11.5 2.716856872536e-06 2.697812006066e-06 2.399999730210e+01 2.462240289775e-02
11.8333 8.598766108992e-06 8.542755015543e-06 2.399999145719e+01 3.834130428025e-02 11.8333 8.598766108992e-06 8.542754913983e-06 2.399999145713e+01 3.834130427899e-02
12.1667 2.611765409409e-05 2.596020332213e-05 2.399997403971e+01 5.868256892109e-02 12.1667 2.611765409409e-05 2.596020313789e-05 2.399997403965e+01 5.868256891991e-02
12.5 7.608821448518e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02 12.5 7.608821448518e-05 7.566556897109e-05 2.399992433424e+01 8.822180939102e-02
12.8333 2.124903883306e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01 12.8333 2.124903883306e-04 2.114081363477e-04 2.399978859161e+01 1.302549940488e-01
13.1667 5.685276981636e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01 13.1667 5.685276981636e-04 5.658869116205e-04 2.399943411275e+01 1.888677435751e-01
13.5 1.456485428304e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01 13.5 1.456485428304e-03 1.450352183710e-03 2.399854964736e+01 2.689553860813e-01
13.8333 3.570725868134e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01 13.8333 3.570725868134e-03 3.557184501303e-03 2.399644281489e+01 3.761678784761e-01
14.1667 8.372605104386e-03 8.344221152564e-03 2.399165577806e+01 5.167533414733e-01 14.1667 8.372605104386e-03 8.344221154090e-03 2.399165577803e+01 5.167533414725e-01
14.5 1.876649315304e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01 14.5 1.876649315304e-02 1.871009047534e-02 2.398128990844e+01 6.972776485195e-01
14.8333 4.018818935056e-02 4.008209924661e-02 2.395991789935e+01 9.242063091066e-01 14.8333 4.018818935056e-02 4.008209925142e-02 2.395991789933e+01 9.242063091055e-01
15.1667 8.218523045868e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00 15.1667 8.218523045868e-02 8.199665483520e-02 2.391800334335e+01 1.203349228726e+00
15.5 1.604251797218e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00 15.5 1.604251797218e-01 1.601089608972e-01 2.383989103682e+01 1.539188295216e+00
15.8333 2.987842293275e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00 15.8333 2.987842293275e-01 2.982848391849e-01 2.370171515801e+01 1.934130436523e+00
16.1667 5.307560799654e-01 5.300144684670e-01 2.346998552817e+01 2.387751903539e+00 16.1667 5.307560799654e-01 5.300144684729e-01 2.346998552817e+01 2.387751903536e+00
16.5 8.989923689127e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00 16.5 8.989923689127e-01 8.979578317854e-01 2.310204216430e+01 2.896119155483e+00
16.8333 1.451577886699e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00 16.8333 1.451577886699e+00 1.450222207360e+00 2.254977778823e+01 3.451283515299e+00
17.1667 2.233968006248e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00 17.1667 2.233968006248e+00 2.232295880183e+00 2.176770411504e+01 4.041046701768e+00
17.5 3.276605593426e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00 17.5 3.276605593426e+00 3.274654206834e+00 2.072534578821e+01 4.649079665426e+00
17.8333 4.580028375190e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00 17.8333 4.580028375190e+00 4.577852592607e+00 1.942214740254e+01 5.255447192237e+00
18.1667 6.101260771518e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00 18.1667 6.101260771518e+00 6.098908811286e+00 1.790109118428e+01 5.837547513116e+00
18.5 7.746551131291e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00 18.5 7.746551131291e+00 7.744044346473e+00 1.625595564982e+01 6.371424480902e+00
18.8333 9.375127720227e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00 18.8333 9.375127720227e+00 9.372459479205e+00 1.462754051805e+01 6.833356874070e+00
19.1667 1.081617087842e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00 19.1667 1.081617087842e+01 1.081332896014e+01 1.318667103814e+01 7.201583440730e+00
19.5 1.189712386893e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+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 7.589588377780e+00 19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377772e+00
-99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+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 -time_step 3600
-boundary_conditions flux flux -boundary_conditions flux flux
-diffusion_coefficient 0.0 -diffusion_coefficient 0.0
-lengths 0.1 -lengths 20*0.1
-dispersivities 0.015 -dispersivities 20*0.015
-stagnant 1 6.8e-6 0.3 0.1 -stagnant 1 6.8e-6 0.3 0.1
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im) # 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
END END

48
phreeqc3-examples/ex13a.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 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 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) HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03 Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03 N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O 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 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 Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016 KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.618 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.351e-19 N(0) 1.494e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.120e-16 N(3) 2.163e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04 O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2 N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3 NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -298,15 +298,12 @@ Reading input data for simulation 3.
time_step 3600 time_step 3600
boundary_conditions flux flux boundary_conditions flux flux
diffusion_coefficient 0.0 diffusion_coefficient 0.0
lengths 0.1 lengths 20*0.1
dispersivities 0.015 dispersivities 20*0.015
stagnant 1 6.8e-6 0.3 0.1 stagnant 1 6.8e-6 0.3 0.1
END 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...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l units mmol/l
@ -339,7 +336,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end -end
END END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

8
phreeqc3-examples/ex13ac
View File

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

60
phreeqc3-examples/ex13ac.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 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 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) HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03 Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03 N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O 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 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 Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016 KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.618 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.351e-19 N(0) 1.494e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.120e-16 N(3) 2.163e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04 O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2 N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3 NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -298,15 +298,12 @@ Reading input data for simulation 3.
time_step 3600 time_step 3600
boundary_conditions flux flux boundary_conditions flux flux
diffusion_coefficient 0.0 diffusion_coefficient 0.0
lengths 0.1 lengths 20*0.1
dispersivities 0.015 dispersivities 20*0.015
stagnant 1 6.8e-6 0.3 0.1 stagnant 1 6.8e-6 0.3 0.1
END 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...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters SOLUTION 0 # Original solution with KNO3 reenters
units mmol/l units mmol/l
@ -340,9 +337,8 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
-end -end
END END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
PRINT PRINT
user_graph false user_graph false
@ -819,15 +815,12 @@ Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
time_step 3600 time_step 3600
boundary_conditions flux flux boundary_conditions flux flux
diffusion_coefficient 0.0 diffusion_coefficient 0.0
lengths 0.1 lengths 20*0.1
dispersivities 0.015 dispersivities 20*0.015
stagnant 5 stagnant 5
END 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...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters SOLUTION 0 # Original solution reenters
units mmol/l units mmol/l
@ -858,7 +851,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
-end -end
END END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

4
phreeqc3-examples/ex13b
View File

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

48
phreeqc3-examples/ex13b.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 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 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) HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03 Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03 N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O 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 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 Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016 KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.618 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.351e-19 N(0) 1.494e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.120e-16 N(3) 2.163e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04 O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2 N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3 NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -418,15 +418,12 @@ Reading input data for simulation 3.
time_step 3600 time_step 3600
boundary_conditions flux flux boundary_conditions flux flux
diffusion_coefficient 0.0 diffusion_coefficient 0.0
lengths 0.1 lengths 20*0.1
dispersivities 0.015 dispersivities 20*0.015
stagnant 1 stagnant 1
END 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...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters SOLUTION 0 # Original solution reenters
units mmol/l units mmol/l
@ -459,7 +456,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end -end
END END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

4
phreeqc3-examples/ex13c
View File

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

48
phreeqc3-examples/ex13c.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191 Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00302 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 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) HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03 Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 pH = 7.000
pe = 13.622 Equilibrium with O2(g) pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03 N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O 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 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 Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016 KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.000 Charge balance pH = 7.000 Charge balance
pe = 13.622 Adjusted to redox equilibrium pe = 13.618 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 141 Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711 Density (g/cm³) = 0.99711
Volume (L) = 1.00301 Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
K 1.000e-03 K 1.000e-03
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00 N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.351e-19 N(0) 1.494e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.120e-16 N(3) 2.163e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03 N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04 O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2 N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3 NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -738,15 +738,12 @@ Reading input data for simulation 3.
time_step 3600 time_step 3600
boundary_conditions flux flux boundary_conditions flux flux
diffusion_coefficient 0.0 diffusion_coefficient 0.0
lengths 0.1 lengths 20*0.1
dispersivities 0.015 dispersivities 20*0.015
stagnant 5 stagnant 5
END 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...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters SOLUTION 0 # Original solution reenters
units mmol/l units mmol/l
@ -779,7 +776,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end -end
END END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... 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---------------------------- ----------------------------Description of solution----------------------------
pH = 5.713 pH = 5.713
pe = 14.962 Equilibrium with O2(g) pe = 14.957 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 242995 Specific Conductance (µS/cm, 25°C) = 243334
Density (g/cm³) = 1.21629 Density (g/cm³) = 1.21644
Volume (L) = 1.13700 Volume (L) = 1.13686
Viscosity (mPa s) = 1.95446 Viscosity (mPa s) = 1.95122
Activity of water = 0.785 Activity of water = 0.785
Ionic strength (mol/kgw) = 7.270e+00 Ionic strength (mol/kgw) = 7.267e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.608e-03 Total alkalinity (eq/kg) = 3.607e-03
Total CO2 (mol/kg) = 3.960e-03 Total CO2 (mol/kg) = 3.960e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = -3.249e-13 Electrical balance (eq) = -1.687e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14 Iterations = 11
Total H = 1.110160e+02 Total H = 1.110160e+02
Total O = 5.553674e+01 Total O = 5.553674e+01
@ -111,86 +111,88 @@ Initial solution 1. Brine
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00 H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00
OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33 OH- 8.877e-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 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08 As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0) H3AsO4 8.666e-12 4.619e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0) HAsO4-2 8.529e-12 7.772e-09 -11.069 -8.109 2.960 (0)
AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0) AsO4-3 2.782e-21 1.269e-14 -20.556 -13.896 6.659 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.496 -143.769 0.727 35.46 CH4 0.000e+00 0.000e+00 -144.460 -143.734 0.727 35.46
C(4) 3.960e-03 C(4) 3.960e-03
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05 CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43 CO2 3.528e-04 1.064e-03 -3.453 -2.973 0.480 34.43
HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32 HCO3- 3.317e-04 1.918e-04 -3.479 -3.717 -0.238 37.31
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 MgCO3 4.327e-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 CO3-2 4.152e-08 4.646e-09 -7.382 -8.333 -0.951 10.19
(CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87 (CO2)2 3.902e-09 2.080e-08 -8.409 -7.682 0.727 68.87
Ca 4.655e-01 Ca 4.655e-01
Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79 Ca+2 4.625e-01 7.095e-01 -0.335 -0.149 0.186 -13.79
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05 CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 0.740 (0) CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0)
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) CaOH+ 8.684e-09 4.771e-08 -8.061 -7.321 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0) HCl 2.243e-09 2.778e-06 -8.649 -5.556 3.093 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61
Mg 1.609e-01 Mg 1.609e-01
Mg+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22 Mg+2 1.583e-01 5.202e-01 -0.800 -0.284 0.517 -17.22
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0) Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 MgOH+ 1.223e-06 7.653e-07 -5.913 -6.116 -0.204 (0)
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
Na 5.402e+00 Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 Na+ 5.400e+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 NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
O(0) 9.585e-05 Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O(0) 9.591e-05
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27 H2S 0.000e+00 0.000e+00 -140.852 -140.126 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12 HS- 0.000e+00 0.000e+00 -141.019 -141.354 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) S-2 0.000e+00 0.000e+00 -147.546 -148.559 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09 (H2S)2 0.000e+00 0.000e+00 -282.256 -281.530 0.727 30.09
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 SO4-2 8.970e-04 4.455e-05 -3.047 -4.351 -1.304 35.42
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16 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
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.74 -5.01 -4.28 CaSO4 Anhydrite -0.19 -4.50 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.15 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -140.97 -143.77 -2.80 CH4 CH4(g) -140.93 -143.73 -2.80 CH4
CO2(g) -1.51 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2 Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2
Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O Epsomite -3.63 -5.37 -1.74 MgSO4:7H2O
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.39 -44.49 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.68 -147.62 -7.94 H2S H2S(g) -139.13 -147.07 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O Hexahydrite -3.70 -5.27 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.26 -1.16 MgSO4:H2O Kieserite -3.58 -4.74 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -104.21 -99.33 4.88 S Sulfur -103.67 -98.79 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4 Thenardite -2.94 -2.29 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -230,8 +232,8 @@ Using pure phase assemblage 1.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-01 1.065e-01 6.536e-03 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 -3.272e-03 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -2.953e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -239,27 +241,27 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
As 2.500e-08 2.500e-08 As 2.500e-08 2.500e-08
C 3.968e-03 3.968e-03 C 3.968e-03 3.968e-03
Ca 4.622e-01 4.622e-01 Ca 4.626e-01 4.626e-01
Cl 6.642e+00 6.642e+00 Cl 6.642e+00 6.642e+00
Mg 1.642e-01 1.642e-01 Mg 1.639e-01 1.639e-01
Na 5.402e+00 5.402e+00 Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03 S 4.725e-03 4.725e-03
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 5.720 Charge balance pH = 5.720 Charge balance
pe = 14.955 Adjusted to redox equilibrium pe = 14.950 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 242932 Specific Conductance (µS/cm, 25°C) = 243276
Density (g/cm³) = 1.21626 Density (g/cm³) = 1.21641
Volume (L) = 1.13699 Volume (L) = 1.13685
Viscosity (mPa s) = 1.95495 Viscosity (mPa s) = 1.95167
Activity of water = 0.785 Activity of water = 0.785
Ionic strength (mol/kgw) = 7.270e+00 Ionic strength (mol/kgw) = 7.267e+00
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.625e-03 Total alkalinity (eq/kg) = 3.623e-03
Total CO2 (mol/kg) = 3.968e-03 Total CO2 (mol/kg) = 3.968e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 3.117e-09 Electrical balance (eq) = 2.017e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2 Iterations = 2
Total H = 1.110160e+02 Total H = 1.110160e+02
@ -270,87 +272,89 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00 H+ 2.710e-06 1.904e-06 -5.567 -5.720 -0.153 0.00
OH- 9.023e-09 4.168e-09 -8.045 -8.380 -0.335 6.33 OH- 9.029e-09 4.171e-09 -8.044 -8.380 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08 As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0) HAsO4-2 8.675e-12 7.905e-09 -11.062 -8.102 2.960 (0)
H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0) H3AsO4 8.520e-12 4.541e-11 -11.070 -10.343 0.727 (0)
AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0) AsO4-3 2.878e-21 1.313e-14 -20.541 -13.882 6.659 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.506 -143.780 0.727 35.46 CH4 0.000e+00 0.000e+00 -144.470 -143.744 0.727 35.46
C(4) 3.968e-03 C(4) 3.968e-03
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05 CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43 CO2 3.448e-04 1.040e-03 -3.462 -2.983 0.480 34.43
HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32 HCO3- 3.297e-04 1.907e-04 -3.482 -3.720 -0.238 37.31
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 MgCO3 4.455e-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 CO3-2 4.198e-08 4.697e-09 -7.377 -8.328 -0.951 10.19
(CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87 (CO2)2 3.727e-09 1.986e-08 -8.429 -7.702 0.727 68.87
Ca 4.622e-01 Ca 4.626e-01
Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79 Ca+2 4.596e-01 7.050e-01 -0.338 -0.152 0.186 -13.79
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05 CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 0.740 (0) CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0)
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) CaOH+ 8.776e-09 4.822e-08 -8.057 -7.317 0.740 (0)
Cl 6.642e+00 Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.202e-09 2.734e-06 -8.657 -5.563 3.094 (0) HCl 2.205e-09 2.731e-06 -8.657 -5.564 3.093 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61
Mg 1.642e-01 Mg 1.639e-01
Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22 Mg+2 1.613e-01 5.298e-01 -0.792 -0.276 0.517 -17.22
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
MgOH+ 1.271e-06 7.954e-07 -5.896 -6.099 -0.204 (0) Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 MgOH+ 1.267e-06 7.927e-07 -5.897 -6.101 -0.204 (0)
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
Na 5.402e+00 Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 Na+ 5.400e+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 NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
O(0) 9.585e-05 Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 O(0) 9.591e-05
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27 H2S 0.000e+00 0.000e+00 -140.866 -140.140 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12 HS- 0.000e+00 0.000e+00 -141.026 -141.361 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) S-2 0.000e+00 0.000e+00 -147.545 -148.559 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09 (H2S)2 0.000e+00 0.000e+00 -282.284 -281.557 0.727 30.09
S(6) 4.725e-03 S(6) 4.725e-03
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 SO4-2 8.987e-04 4.464e-05 -3.046 -4.350 -1.304 35.42
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16 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
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.74 -5.02 -4.28 CaSO4 Anhydrite -0.19 -4.50 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.98 -143.78 -2.80 CH4 CH4(g) -140.94 -143.74 -2.80 CH4
CO2(g) -1.52 -2.98 -1.47 CO2 CO2(g) -1.51 -2.98 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O Epsomite -3.63 -5.36 -1.74 MgSO4:7H2O
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2 H2(g) -41.39 -44.49 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.70 -147.63 -7.94 H2S H2S(g) -139.15 -147.08 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O Hexahydrite -3.69 -5.26 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.25 -1.16 MgSO4:H2O Kieserite -3.57 -4.73 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -104.22 -99.34 4.88 S Sulfur -103.68 -98.80 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4 Thenardite -2.94 -2.29 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -383,9 +387,9 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
NaX 9.010e-01 9.010e-01 9.010e-01 0.298 NaX 9.013e-01 9.013e-01 9.013e-01 0.298
CaX2 4.053e-02 8.105e-02 8.105e-02 0.186 CaX2 4.039e-02 8.078e-02 8.078e-02 0.186
MgX2 8.970e-03 1.794e-02 1.794e-02 0.517 MgX2 8.941e-03 1.788e-02 1.788e-02 0.517
------------------------------------------------------ ------------------------------------------------------
Beginning of initial surface-composition calculations. Beginning of initial surface-composition calculations.
@ -396,7 +400,7 @@ Surface 1.
Diffuse Double Layer Surface-Complexation Model Diffuse Double Layer Surface-Complexation Model
Surf Surf
5.630e-02 Surface charge, eq 5.629e-02 Surface charge, eq
3.018e-01 sigma, C/m² 3.018e-01 sigma, C/m²
4.360e-02 psi, V 4.360e-02 psi, V
-1.697e+00 -F*psi/RT -1.697e+00 -F*psi/RT
@ -411,11 +415,11 @@ Surf
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226 SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226
SurfOH 8.727e-03 0.125 8.727e-03 -2.059 SurfOH 8.733e-03 0.125 8.733e-03 -2.059
SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029 SurfHAsO4- 9.358e-04 0.013 9.358e-04 -3.029
SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150 SurfOHAsO4-3 7.091e-04 0.010 7.091e-04 -3.149
SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686 SurfH2AsO4 2.059e-04 0.003 2.059e-04 -3.686
SurfO- 2.938e-05 0.000 2.938e-05 -4.532 SurfO- 2.942e-05 0.000 2.942e-05 -4.531
------------------ ------------------
End of simulation. End of simulation.
@ -462,18 +466,18 @@ Initial solution 0. 20 x precipitation
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 4.600 pH = 4.600
pe = 16.022 Equilibrium with O2(g) pe = 16.018 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 81 Specific Conductance (µS/cm, 25°C) = 81
Density (g/cm³) = 0.99708 Density (g/cm³) = 0.99708
Volume (L) = 1.00298 Volume (L) = 1.00298
Viscosity (mPa s) = 0.89050 Viscosity (mPa s) = 0.89049
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.036e-03 Ionic strength (mol/kgw) = 1.041e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.630e-05 Total alkalinity (eq/kg) = -2.631e-05
Total CO2 (mol/kg) = 1.096e-05 Total CO2 (mol/kg) = 1.096e-05
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 1.978e-16 Electrical balance (eq) = 1.884e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
@ -488,78 +492,80 @@ Initial solution 0. 20 x precipitation
OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11 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 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 CH4 0.000e+00 0.000e+00 -145.518 -145.518 0.000 35.46
C(4) 1.096e-05 C(4) 1.096e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58 HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64 CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73
(CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87 (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87
CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93 CO3-2 4.107e-13 3.558e-13 -12.386 -12.449 -0.062 -3.93
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Ca 1.916e-04 Ca 1.916e-04
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 Ca+2 1.872e-04 1.621e-04 -3.728 -3.790 -0.062 -18.14
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0)
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64 CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) CaOH+ 1.111e-12 1.071e-12 -11.954 -11.970 -0.016 (0)
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0) HCl 1.114e-09 1.116e-09 -8.953 -8.953 0.000 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
Mg 3.580e-05 Mg 3.580e-05
Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 Mg+2 3.426e-05 2.970e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0) MgOH+ 4.448e-12 4.293e-12 -11.352 -11.367 -0.015 (0)
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Na 1.227e-04 Na 1.227e-04
Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48 Na+ 1.225e-04 1.181e-04 -3.912 -3.928 -0.016 -1.48
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 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
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27 H2S 0.000e+00 0.000e+00 -137.253 -137.253 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60 HS- 0.000e+00 0.000e+00 -139.578 -139.594 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0) S-2 0.000e+00 0.000e+00 -147.850 -147.912 -0.063 (0)
(H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09 (H2S)2 0.000e+00 0.000e+00 -275.783 -275.783 0.000 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61 SO4-2 2.283e-04 1.977e-04 -3.641 -3.704 -0.063 14.53
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28 HSO4- 5.007e-07 4.828e-07 -6.300 -6.316 -0.016 40.28
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) 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
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -3.22 -7.50 -4.28 CaSO4 Anhydrite -3.18 -7.49 -4.31 CaSO4
Aragonite -7.91 -16.24 -8.34 CaCO3 Aragonite -7.90 -16.24 -8.34 CaCO3
Calcite -7.76 -16.24 -8.48 CaCO3 Calcite -7.76 -16.24 -8.48 CaCO3
CH4(g) -142.75 -145.55 -2.80 CH4 CH4(g) -142.72 -145.52 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2 CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite -16.13 -33.22 -17.08 CaMg(CO3)2 Dolomite -16.13 -33.21 -17.08 CaMg(CO3)2
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O Gypsum -2.95 -7.49 -4.55 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -136.30 -144.23 -7.94 H2S H2S(g) -136.26 -144.19 -7.94 H2S
Halite -9.39 -7.82 1.57 NaCl Halite -9.39 -7.82 1.57 NaCl
Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O
Kieserite -7.07 -8.23 -1.16 MgSO4:H2O Kieserite -7.07 -8.23 -1.16 MgSO4:H2O
Mirabilite -10.32 -11.56 -1.24 Na2SO4:10H2O Mirabilite -10.85 -11.56 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -100.93 -96.05 4.88 S Sulfur -100.90 -96.02 4.88 S
Thenardite -11.26 -11.56 -0.30 Na2SO4 Thenardite -12.21 -11.56 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -578,122 +584,124 @@ Using pure phase assemblage 0.
Moles in assemblage Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.032e-03 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 9.974e-02 -2.569e-04 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 -1.375e-03 Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.377e-03
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
C 7.051e-03 7.051e-03 C 7.049e-03 7.049e-03
Ca 1.824e-03 1.824e-03 Ca 1.821e-03 1.821e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.411e-03 1.411e-03 Mg 1.413e-03 1.413e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.047 Charge balance pH = 7.046 Charge balance
pe = 13.576 Adjusted to redox equilibrium pe = 13.571 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602 Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99746 Density (g/cm³) = 0.99746
Volume (L) = 1.00305 Volume (L) = 1.00305
Viscosity (mPa s) = 0.89550 Viscosity (mPa s) = 0.89566
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 9.649e-03 Ionic strength (mol/kgw) = 9.663e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.989e-03 Total alkalinity (eq/kg) = 5.987e-03
Total CO2 (mol/kg) = 7.051e-03 Total CO2 (mol/kg) = 7.049e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.051e-15 Electrical balance (eq) = 1.893e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9 Iterations = 9
Total H = 1.110125e+02 Total H = 1.110125e+02
Total O = 5.552478e+01 Total O = 5.552477e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04 OH- 1.249e-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 H+ 9.828e-08 8.987e-08 -7.008 -7.046 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
C(4) 7.051e-03 C(4) 7.049e-03
HCO3- 5.875e-03 5.326e-03 -2.231 -2.274 -0.043 24.65 HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69 CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CO3-2 4.119e-06 2.780e-06 -5.385 -5.556 -0.171 -3.67 CO3-2 4.116e-06 2.778e-06 -5.386 -5.556 -0.171 -3.67
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73
(CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87
Ca 1.824e-03 Ca 1.821e-03
Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93 Ca+2 1.768e-03 1.192e-03 -2.753 -2.924 -0.171 -17.93
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69 CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.435e-09 2.200e-09 -8.613 -8.658 -0.044 (0) CaOH+ 2.437e-09 2.201e-09 -8.613 -8.657 -0.044 (0)
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.698e-12 3.733e-12 -11.432 -11.428 0.004 (0) HCl 3.699e-12 3.735e-12 -11.432 -11.428 0.004 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
Mg 1.411e-03 Mg 1.413e-03
Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62 Mg+2 1.320e-03 8.958e-04 -2.879 -3.048 -0.168 -21.62
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
MgOH+ 3.979e-08 3.617e-08 -7.400 -7.442 -0.041 (0) MgOH+ 3.981e-08 3.618e-08 -7.400 -7.441 -0.041 (0)
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
Na 1.227e-04 Na 1.227e-04
Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 Na+ 1.220e-04 1.104e-04 -3.914 -3.957 -0.044 -1.38
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 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
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27 H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) S-2 0.000e+00 0.000e+00 -147.943 -148.115 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09 (H2S)2 0.000e+00 0.000e+00 -285.976 -285.975 0.001 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 SO4-2 1.852e-04 1.243e-04 -3.732 -3.905 -0.173 14.68
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34 HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) 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
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.56 -6.84 -4.28 CaSO4 Anhydrite -2.51 -6.83 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3 Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.75 -143.56 -2.80 CH4 CH4(g) -140.72 -143.52 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O Epsomite -5.22 -6.95 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O Gypsum -2.28 -6.83 -4.55 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S H2S(g) -141.35 -149.29 -7.94 H2S
Halite -9.45 -7.88 1.57 NaCl Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O Hexahydrite -5.39 -6.95 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.15 4.88 S Sulfur -105.99 -101.11 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4 Thenardite -12.47 -11.82 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -941,16 +949,16 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
Phase SI log IAP log K(T, P) Initial Final Delta 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 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 3.988e-07 Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 4.124e-07
------------------------------Surface composition------------------------------ ------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model Diffuse Double Layer Surface-Complexation Model
Surf Surf
2.452e-03 Surface charge, eq 2.454e-03 Surface charge, eq
1.314e-02 sigma, C/m² 1.315e-02 sigma, C/m²
5.022e-02 psi, V 5.023e-02 psi, V
-1.955e+00 -F*psi/RT -1.955e+00 -F*psi/RT
1.416e-01 exp(-F*psi/RT) 1.416e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g 6.000e+02 specific area, m²/g
@ -962,12 +970,12 @@ Surf
Mole Log Mole Log
Species Moles Fraction Molality Molality Species Moles Fraction Molality Molality
SurfOH 5.085e-02 0.726 5.086e-02 -1.294 SurfOH 5.085e-02 0.726 5.085e-02 -1.294
SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899 SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899
SurfO- 4.692e-03 0.067 4.693e-03 -2.329 SurfO- 4.691e-03 0.067 4.691e-03 -2.329
SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738 SurfOHAsO4-3 1.827e-03 0.026 1.827e-03 -2.738
SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598 SurfHAsO4- 2.523e-06 0.000 2.523e-06 -5.598
SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694 SurfH2AsO4 2.027e-08 0.000 2.027e-08 -7.693
-----------------------------Exchange composition------------------------------ -----------------------------Exchange composition------------------------------
@ -976,37 +984,37 @@ X 1.000e+00 mol
Equiv- Equivalent Log Equiv- Equivalent Log
Species Moles alents Fraction Gamma Species Moles alents Fraction Gamma
CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171 CaX2 3.366e-01 6.733e-01 6.733e-01 -0.171
MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168 MgX2 1.629e-01 3.258e-01 3.258e-01 -0.168
NaX 9.536e-04 9.536e-04 9.536e-04 -0.043 NaX 9.540e-04 9.540e-04 9.540e-04 -0.043
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
Elements Molality Moles Elements Molality Moles
As 1.837e-10 1.837e-10 As 1.838e-10 1.838e-10
C 7.050e-03 7.050e-03 C 7.048e-03 7.048e-03
Ca 1.803e-03 1.803e-03 Ca 1.799e-03 1.799e-03
Cl 1.337e-04 1.337e-04 Cl 1.337e-04 1.337e-04
Mg 1.431e-03 1.431e-03 Mg 1.434e-03 1.434e-03
Na 1.227e-04 1.227e-04 Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 S 2.351e-04 2.351e-04
----------------------------Description of solution---------------------------- ----------------------------Description of solution----------------------------
pH = 7.046 Charge balance pH = 7.046 Charge balance
pe = 13.576 Adjusted to redox equilibrium pe = 13.572 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602 Specific Conductance (µS/cm, 25°C) = 601
Density (g/cm³) = 0.99746 Density (g/cm³) = 0.99746
Volume (L) = 1.00305 Volume (L) = 1.00305
Viscosity (mPa s) = 0.89550 Viscosity (mPa s) = 0.89566
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 9.645e-03 Ionic strength (mol/kgw) = 9.659e-03
Mass of water (kg) = 9.999e-01 Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.987e-03 Total alkalinity (eq/kg) = 5.985e-03
Total CO2 (mol/kg) = 7.050e-03 Total CO2 (mol/kg) = 7.048e-03
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 7.167e-09 Electrical balance (eq) = 7.192e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11 Iterations = 11
Total H = 1.110125e+02 Total H = 1.110125e+02
@ -1018,86 +1026,88 @@ X 1.000e+00 mol
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04 OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04
H+ 9.833e-08 8.993e-08 -7.007 -7.046 -0.039 0.00 H+ 9.838e-08 8.997e-08 -7.007 -7.046 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
As 1.837e-10 As 1.838e-10
HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0) HAsO4-2 1.145e-10 7.627e-11 -9.941 -10.118 -0.177 (0)
H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0) H2AsO4- 6.927e-11 6.258e-11 -10.159 -10.204 -0.044 (0)
AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0) AsO4-3 6.694e-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) H3AsO4 9.762e-16 9.783e-16 -15.010 -15.010 0.001 (0)
C(-4) 0.000e+00 C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
C(4) 7.050e-03 C(4) 7.048e-03
HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65 HCO3- 5.871e-03 5.322e-03 -2.231 -2.274 -0.043 24.65
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69 CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 CaCO3 5.478e-06 5.490e-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 CO3-2 4.110e-06 2.774e-06 -5.386 -5.557 -0.171 -3.67
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 NaHCO3 5.095e-07 5.118e-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 (CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87
Ca 1.803e-03 Ca 1.799e-03
Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93 Ca+2 1.747e-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 CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60
CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0) CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0)
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -0.044 (0)
Cl 1.337e-04 Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.702e-12 3.737e-12 -11.432 -11.427 0.004 (0) HCl 3.703e-12 3.739e-12 -11.431 -11.427 0.004 (0)
H(0) 0.000e+00 H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
Mg 1.431e-03 Mg 1.434e-03
Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62 Mg+2 1.339e-03 9.091e-04 -2.873 -3.041 -0.168 -21.62
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0) MgOH+ 4.035e-08 3.668e-08 -7.394 -7.436 -0.041 (0)
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
Na 1.227e-04 Na 1.227e-04
Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 Na+ 1.221e-04 1.104e-04 -3.913 -3.957 -0.043 -1.38
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 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
O(0) 5.111e-04 O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00 S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27 H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) S-2 0.000e+00 0.000e+00 -147.943 -148.116 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09 (H2S)2 0.000e+00 0.000e+00 -285.975 -285.974 0.001 30.09
S(6) 2.351e-04 S(6) 2.351e-04
SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 SO4-2 1.851e-04 1.243e-04 -3.733 -3.906 -0.173 14.68
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34 HSO4- 1.203e-09 1.087e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) 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
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.57 -6.84 -4.28 CaSO4 Anhydrite -2.52 -6.83 -4.31 CaSO4
Aragonite -0.15 -8.49 -8.34 CaCO3 Aragonite -0.15 -8.49 -8.34 CaCO3
Calcite -0.01 -8.49 -8.48 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -140.75 -143.55 -2.80 CH4 CH4(g) -140.72 -143.52 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O Epsomite -5.21 -6.95 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O Gypsum -2.29 -6.83 -4.55 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2 H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S H2S(g) -141.35 -149.29 -7.94 H2S
Halite -9.45 -7.88 1.57 NaCl Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O Hexahydrite -5.38 -6.95 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.15 4.88 S Sulfur -105.99 -101.11 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4 Thenardite -12.47 -11.82 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.

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phreeqc3-examples/ex14.sel
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@ -1,202 +1,202 @@
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
1 4.6224e-01 1.6417e-01 5.4020e+00 2.5000e-02 5.7200e+00 0.0000e+00 1 4.6256e-01 1.6385e-01 5.4020e+00 2.5000e-02 5.7204e+00 0.0000e+00
1 3.4012e-04 2.8376e-04 9.8893e-02 6.9061e-04 7.1604e+00 1.8502e+00 1 3.3952e-04 2.8361e-04 9.8901e-02 6.9283e-04 7.1612e+00 1.8508e+00
2 2.8798e-05 2.0914e-05 2.4017e-02 7.7563e-02 8.6169e+00 1.8501e+00 2 2.8743e-05 2.0924e-05 2.4018e-02 7.7786e-02 8.6174e+00 1.8507e+00
3 1.4730e-05 9.6045e-06 1.4376e-02 6.0687e-01 9.1600e+00 1.8495e+00 3 1.4707e-05 9.6112e-06 1.4378e-02 6.0780e-01 9.1603e+00 1.8501e+00
4 1.2797e-05 8.0657e-06 1.2262e-02 1.0664e+00 9.3111e+00 1.8485e+00 4 1.2777e-05 8.0708e-06 1.2262e-02 1.0679e+00 9.3114e+00 1.8491e+00
5 1.2388e-05 7.7402e-06 1.1473e-02 1.2555e+00 9.3547e+00 1.8472e+00 5 1.2370e-05 7.7447e-06 1.1473e-02 1.2573e+00 9.3550e+00 1.8478e+00
6 1.2412e-05 7.7568e-06 1.1090e-02 1.2842e+00 9.3600e+00 1.8459e+00 6 1.2393e-05 7.7613e-06 1.1090e-02 1.2861e+00 9.3603e+00 1.8465e+00
7 1.2606e-05 7.9080e-06 1.0866e-02 1.2413e+00 9.3499e+00 1.8447e+00 7 1.2586e-05 7.9125e-06 1.0865e-02 1.2432e+00 9.3502e+00 1.8453e+00
8 1.2879e-05 8.1219e-06 1.0710e-02 1.1714e+00 9.3334e+00 1.8435e+00 8 1.2858e-05 8.1266e-06 1.0710e-02 1.1733e+00 9.3338e+00 1.8441e+00
9 1.3195e-05 8.3693e-06 1.0588e-02 1.0944e+00 9.3143e+00 1.8424e+00 9 1.3173e-05 8.3742e-06 1.0588e-02 1.0961e+00 9.3147e+00 1.8430e+00
10 1.3537e-05 8.6376e-06 1.0483e-02 1.0181e+00 9.2942e+00 1.8414e+00 10 1.3514e-05 8.6428e-06 1.0483e-02 1.0197e+00 9.2945e+00 1.8420e+00
11 1.3899e-05 8.9215e-06 1.0388e-02 9.4559e-01 9.2738e+00 1.8405e+00 11 1.3875e-05 8.9269e-06 1.0388e-02 9.4708e-01 9.2741e+00 1.8410e+00
12 1.4278e-05 9.2189e-06 1.0300e-02 8.7770e-01 9.2533e+00 1.8396e+00 12 1.4253e-05 9.2246e-06 1.0300e-02 8.7909e-01 9.2537e+00 1.8402e+00
13 1.4674e-05 9.5292e-06 1.0218e-02 8.1456e-01 9.2330e+00 1.8388e+00 13 1.4647e-05 9.5351e-06 1.0217e-02 8.1586e-01 9.2333e+00 1.8393e+00
14 1.5086e-05 9.8526e-06 1.0139e-02 7.5594e-01 9.2127e+00 1.8380e+00 14 1.5058e-05 9.8588e-06 1.0139e-02 7.5715e-01 9.2130e+00 1.8386e+00
15 1.5516e-05 1.0190e-05 1.0065e-02 7.0154e-01 9.1925e+00 1.8373e+00 15 1.5486e-05 1.0196e-05 1.0064e-02 7.0268e-01 9.1929e+00 1.8379e+00
16 1.5964e-05 1.0541e-05 9.9941e-03 6.5104e-01 9.1725e+00 1.8367e+00 16 1.5933e-05 1.0548e-05 9.9931e-03 6.5211e-01 9.1728e+00 1.8372e+00
17 1.6431e-05 1.0908e-05 9.9263e-03 6.0413e-01 9.1525e+00 1.8361e+00 17 1.6399e-05 1.0915e-05 9.9253e-03 6.0514e-01 9.1528e+00 1.8366e+00
18 1.6919e-05 1.1291e-05 9.8615e-03 5.6054e-01 9.1325e+00 1.8355e+00 18 1.6885e-05 1.1298e-05 9.8605e-03 5.6148e-01 9.1329e+00 1.8361e+00
19 1.7429e-05 1.1691e-05 9.7994e-03 5.2000e-01 9.1127e+00 1.8350e+00 19 1.7394e-05 1.1698e-05 9.7984e-03 5.2089e-01 9.1130e+00 1.8355e+00
20 1.7963e-05 1.2109e-05 9.7399e-03 4.8229e-01 9.0928e+00 1.8345e+00 20 1.7925e-05 1.2117e-05 9.7388e-03 4.8313e-01 9.0931e+00 1.8351e+00
21 1.8521e-05 1.2547e-05 9.6827e-03 4.4720e-01 9.0729e+00 1.8340e+00 21 1.8482e-05 1.2555e-05 9.6816e-03 4.4798e-01 9.0733e+00 1.8346e+00
22 1.9106e-05 1.3006e-05 9.6278e-03 4.1452e-01 9.0531e+00 1.8336e+00 22 1.9064e-05 1.3014e-05 9.6267e-03 4.1527e-01 9.0534e+00 1.8342e+00
23 1.9719e-05 1.3487e-05 9.5749e-03 3.8410e-01 9.0332e+00 1.8332e+00 23 1.9675e-05 1.3496e-05 9.5738e-03 3.8480e-01 9.0336e+00 1.8338e+00
24 2.0362e-05 1.3991e-05 9.5240e-03 3.5576e-01 9.0133e+00 1.8329e+00 24 2.0316e-05 1.4000e-05 9.5229e-03 3.5643e-01 9.0137e+00 1.8335e+00
25 2.1037e-05 1.4521e-05 9.4749e-03 3.2937e-01 8.9934e+00 1.8326e+00 25 2.0988e-05 1.4530e-05 9.4738e-03 3.3000e-01 8.9937e+00 1.8331e+00
26 2.1746e-05 1.5077e-05 9.4275e-03 3.0479e-01 8.9733e+00 1.8323e+00 26 2.1695e-05 1.5086e-05 9.4263e-03 3.0538e-01 8.9737e+00 1.8328e+00
27 2.2492e-05 1.5662e-05 9.3817e-03 2.8190e-01 8.9533e+00 1.8320e+00 27 2.2438e-05 1.5671e-05 9.3805e-03 2.8245e-01 8.9536e+00 1.8325e+00
28 2.3276e-05 1.6277e-05 9.3374e-03 2.6057e-01 8.9331e+00 1.8317e+00 28 2.3219e-05 1.6287e-05 9.3362e-03 2.6110e-01 8.9335e+00 1.8323e+00
29 2.4102e-05 1.6925e-05 9.2944e-03 2.4072e-01 8.9128e+00 1.8315e+00 29 2.4042e-05 1.6935e-05 9.2932e-03 2.4122e-01 8.9132e+00 1.8320e+00
30 2.4972e-05 1.7607e-05 9.2528e-03 2.2224e-01 8.8925e+00 1.8313e+00 30 2.4909e-05 1.7617e-05 9.2515e-03 2.2270e-01 8.8929e+00 1.8318e+00
31 2.5890e-05 1.8327e-05 9.2123e-03 2.0503e-01 8.8720e+00 1.8310e+00 31 2.5823e-05 1.8337e-05 9.2111e-03 2.0548e-01 8.8724e+00 1.8316e+00
32 2.6858e-05 1.9087e-05 9.1730e-03 1.8903e-01 8.8514e+00 1.8309e+00 32 2.6788e-05 1.9097e-05 9.1717e-03 1.8944e-01 8.8518e+00 1.8314e+00
33 2.7881e-05 1.9889e-05 9.1347e-03 1.7414e-01 8.8307e+00 1.8307e+00 33 2.7806e-05 1.9900e-05 9.1334e-03 1.7453e-01 8.8311e+00 1.8312e+00
34 2.8963e-05 2.0738e-05 9.0973e-03 1.6030e-01 8.8098e+00 1.8305e+00 34 2.8884e-05 2.0748e-05 9.0961e-03 1.6067e-01 8.8102e+00 1.8311e+00
35 3.0107e-05 2.1635e-05 9.0608e-03 1.4744e-01 8.7887e+00 1.8304e+00 35 3.0023e-05 2.1645e-05 9.0596e-03 1.4779e-01 8.7892e+00 1.8309e+00
36 3.1318e-05 2.2585e-05 9.0251e-03 1.3549e-01 8.7675e+00 1.8302e+00 36 3.1229e-05 2.2595e-05 9.0239e-03 1.3582e-01 8.7680e+00 1.8308e+00
37 3.2602e-05 2.3592e-05 8.9902e-03 1.2440e-01 8.7461e+00 1.8301e+00 37 3.2508e-05 2.3602e-05 8.9890e-03 1.2471e-01 8.7466e+00 1.8307e+00
38 3.3964e-05 2.4659e-05 8.9558e-03 1.1412e-01 8.7246e+00 1.8300e+00 38 3.3864e-05 2.4669e-05 8.9546e-03 1.1441e-01 8.7251e+00 1.8306e+00
39 3.5409e-05 2.5793e-05 8.9221e-03 1.0458e-01 8.7028e+00 1.8299e+00 39 3.5303e-05 2.5803e-05 8.9209e-03 1.0485e-01 8.7033e+00 1.8305e+00
40 3.6945e-05 2.6997e-05 8.8888e-03 9.5744e-02 8.6808e+00 1.8298e+00 40 3.6832e-05 2.7006e-05 8.8876e-03 9.6002e-02 8.6813e+00 1.8304e+00
41 3.8578e-05 2.8278e-05 8.8559e-03 8.7564e-02 8.6586e+00 1.8297e+00 41 3.8458e-05 2.8287e-05 8.8547e-03 8.7806e-02 8.6592e+00 1.8303e+00
42 4.0316e-05 2.9641e-05 8.8234e-03 7.9998e-02 8.6362e+00 1.8296e+00 42 4.0188e-05 2.9649e-05 8.8222e-03 8.0224e-02 8.6368e+00 1.8302e+00
43 4.2168e-05 3.1093e-05 8.7911e-03 7.3004e-02 8.6136e+00 1.8296e+00 43 4.2032e-05 3.1101e-05 8.7899e-03 7.3217e-02 8.6141e+00 1.8301e+00
44 4.4143e-05 3.2641e-05 8.7589e-03 6.6546e-02 8.5907e+00 1.8295e+00 44 4.3998e-05 3.2648e-05 8.7578e-03 6.6745e-02 8.5912e+00 1.8300e+00
45 4.6251e-05 3.4294e-05 8.7268e-03 6.0588e-02 8.5675e+00 1.8294e+00 45 4.6096e-05 3.4300e-05 8.7257e-03 6.0774e-02 8.5681e+00 1.8300e+00
46 4.8503e-05 3.6060e-05 8.6947e-03 5.5097e-02 8.5441e+00 1.8294e+00 46 4.8338e-05 3.6065e-05 8.6936e-03 5.5271e-02 8.5447e+00 1.8299e+00
47 5.0912e-05 3.7949e-05 8.6625e-03 5.0041e-02 8.5204e+00 1.8293e+00 47 5.0735e-05 3.7952e-05 8.6614e-03 5.0203e-02 8.5210e+00 1.8299e+00
48 5.3491e-05 3.9971e-05 8.6300e-03 4.5392e-02 8.4964e+00 1.8293e+00 48 5.3302e-05 3.9973e-05 8.6290e-03 4.5543e-02 8.4970e+00 1.8298e+00
49 5.6256e-05 4.2138e-05 8.5972e-03 4.1120e-02 8.4721e+00 1.8292e+00 49 5.6053e-05 4.2138e-05 8.5962e-03 4.1261e-02 8.4727e+00 1.8298e+00
50 5.9221e-05 4.4462e-05 8.5640e-03 3.7201e-02 8.4475e+00 1.8292e+00 50 5.9004e-05 4.4460e-05 8.5630e-03 3.7331e-02 8.4482e+00 1.8298e+00
51 6.2406e-05 4.6958e-05 8.5301e-03 3.3609e-02 8.4226e+00 1.8292e+00 51 6.2172e-05 4.6954e-05 8.5292e-03 3.3730e-02 8.4233e+00 1.8297e+00
52 6.5830e-05 4.9642e-05 8.4956e-03 3.0322e-02 8.3973e+00 1.8291e+00 52 6.5579e-05 4.9635e-05 8.4948e-03 3.0434e-02 8.3981e+00 1.8297e+00
53 6.9514e-05 5.2529e-05 8.4602e-03 2.7317e-02 8.3718e+00 1.8291e+00 53 6.9245e-05 5.2519e-05 8.4594e-03 2.7421e-02 8.3725e+00 1.8297e+00
54 7.3485e-05 5.5640e-05 8.4238e-03 2.4574e-02 8.3459e+00 1.8291e+00 54 7.3194e-05 5.5626e-05 8.4231e-03 2.4671e-02 8.3466e+00 1.8296e+00
55 7.7766e-05 5.8996e-05 8.3863e-03 2.2075e-02 8.3196e+00 1.8291e+00 55 7.7453e-05 5.8977e-05 8.3857e-03 2.2164e-02 8.3204e+00 1.8296e+00
56 8.2389e-05 6.2618e-05 8.3474e-03 1.9801e-02 8.2930e+00 1.8290e+00 56 8.2051e-05 6.2594e-05 8.3469e-03 1.9883e-02 8.2938e+00 1.8296e+00
57 8.7386e-05 6.6532e-05 8.3070e-03 1.7734e-02 8.2660e+00 1.8290e+00 57 8.7021e-05 6.6503e-05 8.3065e-03 1.7809e-02 8.2668e+00 1.8296e+00
58 9.2793e-05 7.0768e-05 8.2648e-03 1.5859e-02 8.2386e+00 1.8290e+00 58 9.2398e-05 7.0732e-05 8.2644e-03 1.5929e-02 8.2395e+00 1.8296e+00
59 9.8649e-05 7.5354e-05 8.2207e-03 1.4162e-02 8.2109e+00 1.8290e+00 59 9.8221e-05 7.5312e-05 8.2204e-03 1.4225e-02 8.2118e+00 1.8296e+00
60 1.0500e-04 8.0327e-05 8.1743e-03 1.2627e-02 8.1828e+00 1.8290e+00 60 1.0453e-04 8.0276e-05 8.1742e-03 1.2685e-02 8.1837e+00 1.8295e+00
61 1.1189e-04 8.5723e-05 8.1255e-03 1.1242e-02 8.1543e+00 1.8290e+00 61 1.1139e-04 8.5662e-05 8.1255e-03 1.1295e-02 8.1552e+00 1.8295e+00
62 1.1938e-04 9.1584e-05 8.0738e-03 9.9950e-03 8.1254e+00 1.8290e+00 62 1.1883e-04 9.1512e-05 8.0740e-03 1.0043e-02 8.1264e+00 1.8295e+00
63 1.2751e-04 9.7956e-05 8.0191e-03 8.8736e-03 8.0962e+00 1.8290e+00 63 1.2692e-04 9.7871e-05 8.0194e-03 8.9176e-03 8.0972e+00 1.8295e+00
64 1.3637e-04 1.0489e-04 7.9610e-03 7.8674e-03 8.0666e+00 1.8289e+00 64 1.3572e-04 1.0479e-04 7.9615e-03 7.9074e-03 8.0676e+00 1.8295e+00
65 1.4602e-04 1.1244e-04 7.8991e-03 6.9663e-03 8.0366e+00 1.8289e+00 65 1.4531e-04 1.1232e-04 7.8998e-03 7.0025e-03 8.0376e+00 1.8295e+00
66 1.5653e-04 1.2066e-04 7.8330e-03 6.1611e-03 8.0062e+00 1.8289e+00 66 1.5576e-04 1.2053e-04 7.8339e-03 6.1938e-03 8.0073e+00 1.8295e+00
67 1.6799e-04 1.2963e-04 7.7623e-03 5.4429e-03 7.9756e+00 1.8289e+00 67 1.6715e-04 1.2947e-04 7.7634e-03 5.4724e-03 7.9767e+00 1.8295e+00
68 1.8049e-04 1.3940e-04 7.6865e-03 4.8037e-03 7.9446e+00 1.8289e+00 68 1.7957e-04 1.3923e-04 7.6880e-03 4.8303e-03 7.9457e+00 1.8295e+00
69 1.9413e-04 1.5007e-04 7.6053e-03 4.2361e-03 7.9133e+00 1.8289e+00 69 1.9312e-04 1.4987e-04 7.6070e-03 4.2599e-03 7.9145e+00 1.8295e+00
70 2.0902e-04 1.6170e-04 7.5180e-03 3.7330e-03 7.8817e+00 1.8289e+00 70 2.0791e-04 1.6148e-04 7.5201e-03 3.7544e-03 7.8829e+00 1.8295e+00
71 2.2526e-04 1.7439e-04 7.4242e-03 3.2880e-03 7.8499e+00 1.8289e+00 71 2.2405e-04 1.7414e-04 7.4267e-03 3.3072e-03 7.8512e+00 1.8295e+00
72 2.4297e-04 1.8823e-04 7.3235e-03 2.8954e-03 7.8180e+00 1.8289e+00 72 2.4165e-04 1.8794e-04 7.3263e-03 2.9125e-03 7.8192e+00 1.8295e+00
73 2.6228e-04 2.0331e-04 7.2151e-03 2.5496e-03 7.7859e+00 1.8289e+00 73 2.6084e-04 2.0298e-04 7.2184e-03 2.5648e-03 7.7871e+00 1.8295e+00
74 2.8331e-04 2.1973e-04 7.0987e-03 2.2456e-03 7.7537e+00 1.8289e+00 74 2.8173e-04 2.1936e-04 7.1025e-03 2.2592e-03 7.7550e+00 1.8295e+00
75 3.0619e-04 2.3759e-04 6.9737e-03 1.9790e-03 7.7214e+00 1.8289e+00 75 3.0447e-04 2.3717e-04 6.9780e-03 1.9910e-03 7.7227e+00 1.8295e+00
76 3.3104e-04 2.5698e-04 6.8397e-03 1.7456e-03 7.6893e+00 1.8289e+00 76 3.2916e-04 2.5651e-04 6.8445e-03 1.7562e-03 7.6906e+00 1.8295e+00
77 3.5798e-04 2.7798e-04 6.6963e-03 1.5416e-03 7.6572e+00 1.8289e+00 77 3.5593e-04 2.7746e-04 6.7016e-03 1.5510e-03 7.6586e+00 1.8295e+00
78 3.8711e-04 3.0069e-04 6.5431e-03 1.3636e-03 7.6254e+00 1.8289e+00 78 3.8489e-04 3.0012e-04 6.5490e-03 1.3719e-03 7.6267e+00 1.8295e+00
79 4.1854e-04 3.2518e-04 6.3799e-03 1.2085e-03 7.5938e+00 1.8289e+00 79 4.1612e-04 3.2455e-04 6.3865e-03 1.2158e-03 7.5952e+00 1.8295e+00
80 4.5223e-04 3.5158e-04 6.2066e-03 1.0736e-03 7.5627e+00 1.8289e+00 80 4.4921e-04 3.5135e-04 6.2131e-03 1.0797e-03 7.5639e+00 1.8294e+00
81 4.8765e-04 3.8060e-04 6.0223e-03 9.5591e-04 7.5319e+00 1.8289e+00 81 4.8440e-04 3.8036e-04 6.0296e-03 9.6124e-04 7.5331e+00 1.8294e+00
82 5.2542e-04 4.1158e-04 5.8285e-03 8.5381e-04 7.5017e+00 1.8289e+00 82 5.2193e-04 4.1133e-04 5.8365e-03 8.5849e-04 7.5029e+00 1.8294e+00
83 5.6547e-04 4.4448e-04 5.6253e-03 7.6535e-04 7.4722e+00 1.8289e+00 83 5.6173e-04 4.4421e-04 5.6339e-03 7.6947e-04 7.4733e+00 1.8294e+00
84 6.0773e-04 4.7922e-04 5.4134e-03 6.8877e-04 7.4435e+00 1.8289e+00 84 6.0373e-04 4.7895e-04 5.4226e-03 6.9239e-04 7.4446e+00 1.8294e+00
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174 1.7988e-03 1.4351e-03 1.2300e-04 1.8369e-04 7.0460e+00 1.8289e+00 174 1.7946e-03 1.4383e-03 1.2301e-04 1.8378e-04 7.0458e+00 1.8294e+00
175 1.7990e-03 1.4349e-03 1.2297e-04 1.8369e-04 7.0460e+00 1.8289e+00 175 1.7948e-03 1.4381e-03 1.2297e-04 1.8378e-04 7.0458e+00 1.8294e+00
176 1.7992e-03 1.4348e-03 1.2294e-04 1.8369e-04 7.0460e+00 1.8289e+00 176 1.7950e-03 1.4380e-03 1.2294e-04 1.8378e-04 7.0458e+00 1.8294e+00
177 1.7993e-03 1.4346e-03 1.2291e-04 1.8369e-04 7.0460e+00 1.8289e+00 177 1.7952e-03 1.4378e-03 1.2291e-04 1.8378e-04 7.0458e+00 1.8294e+00
178 1.7995e-03 1.4344e-03 1.2288e-04 1.8369e-04 7.0460e+00 1.8289e+00 178 1.7953e-03 1.4376e-03 1.2289e-04 1.8378e-04 7.0459e+00 1.8294e+00
179 1.7997e-03 1.4343e-03 1.2286e-04 1.8369e-04 7.0460e+00 1.8289e+00 179 1.7955e-03 1.4374e-03 1.2286e-04 1.8379e-04 7.0459e+00 1.8294e+00
180 1.7999e-03 1.4341e-03 1.2284e-04 1.8370e-04 7.0461e+00 1.8289e+00 180 1.7957e-03 1.4373e-03 1.2284e-04 1.8379e-04 7.0459e+00 1.8294e+00
181 1.8001e-03 1.4339e-03 1.2282e-04 1.8370e-04 7.0461e+00 1.8289e+00 181 1.7959e-03 1.4371e-03 1.2283e-04 1.8379e-04 7.0459e+00 1.8294e+00
182 1.8002e-03 1.4338e-03 1.2281e-04 1.8370e-04 7.0461e+00 1.8289e+00 182 1.7961e-03 1.4369e-03 1.2281e-04 1.8379e-04 7.0459e+00 1.8294e+00
183 1.8004e-03 1.4336e-03 1.2279e-04 1.8370e-04 7.0461e+00 1.8289e+00 183 1.7963e-03 1.4368e-03 1.2280e-04 1.8379e-04 7.0459e+00 1.8294e+00
184 1.8006e-03 1.4335e-03 1.2278e-04 1.8370e-04 7.0461e+00 1.8289e+00 184 1.7964e-03 1.4366e-03 1.2278e-04 1.8380e-04 7.0459e+00 1.8294e+00
185 1.8008e-03 1.4333e-03 1.2277e-04 1.8371e-04 7.0461e+00 1.8289e+00 185 1.7966e-03 1.4364e-03 1.2277e-04 1.8380e-04 7.0459e+00 1.8294e+00
186 1.8009e-03 1.4331e-03 1.2276e-04 1.8371e-04 7.0461e+00 1.8289e+00 186 1.7968e-03 1.4363e-03 1.2276e-04 1.8380e-04 7.0459e+00 1.8294e+00
187 1.8011e-03 1.4330e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00 187 1.7970e-03 1.4361e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00
188 1.8013e-03 1.4328e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00 188 1.7971e-03 1.4359e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00
189 1.8014e-03 1.4327e-03 1.2274e-04 1.8371e-04 7.0461e+00 1.8289e+00 189 1.7973e-03 1.4358e-03 1.2274e-04 1.8380e-04 7.0459e+00 1.8294e+00
190 1.8016e-03 1.4325e-03 1.2273e-04 1.8371e-04 7.0461e+00 1.8289e+00 190 1.7975e-03 1.4356e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00
191 1.8018e-03 1.4324e-03 1.2273e-04 1.8372e-04 7.0461e+00 1.8289e+00 191 1.7977e-03 1.4354e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00
192 1.8019e-03 1.4322e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 192 1.7978e-03 1.4353e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
193 1.8021e-03 1.4321e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 193 1.7980e-03 1.4351e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
194 1.8022e-03 1.4319e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 194 1.7982e-03 1.4350e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
195 1.8024e-03 1.4318e-03 1.2271e-04 1.8372e-04 7.0461e+00 1.8289e+00 195 1.7983e-03 1.4348e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
196 1.8025e-03 1.4316e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00 196 1.7985e-03 1.4347e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
197 1.8027e-03 1.4315e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00 197 1.7986e-03 1.4345e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
198 1.8028e-03 1.4313e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 198 1.7988e-03 1.4343e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00
199 1.8030e-03 1.4312e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 199 1.7990e-03 1.4342e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00
200 1.8032e-03 1.4310e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 200 1.7991e-03 1.4340e-03 1.2270e-04 1.8383e-04 7.0459e+00 1.8294e+00

8
phreeqc3-examples/ex15
View File

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

24
phreeqc3-examples/ex15.out
View File

@ -141,12 +141,12 @@ Reading input data for simulation 1.
-end -end -end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10 cells 10
lengths 1 lengths 10*1
shifts 20 shifts 20
time_step 3600 time_step 3600
flow_direction forward flow_direction forward
boundary_conditions flux flux boundary_conditions flux flux
dispersivities .05 dispersivities 10*.05
correct_disp true correct_disp true
diffusion_coefficient 0.0 diffusion_coefficient 0.0
punch_cells 10 punch_cells 10
@ -154,21 +154,17 @@ Reading input data for simulation 1.
print_cells 10 print_cells 10
print_frequency 5 print_frequency 5
COPY solution 101 0 # initial column solution becomes influent 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 END
WARNING:
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 55 shifts 55
COPY cell 100 0 # for the 20 cell model... COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20 COPY cell 101 1-20
END END
WARNING:
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH USER_PUNCH
start start
@ -198,13 +194,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20 cells 20
lengths 0.5 lengths 20*0.5
shifts 40 shifts 40
initial_time 0 initial_time 0
time_step 1800 time_step 1800
flow_direction forward flow_direction forward
boundary_conditions flux flux boundary_conditions flux flux
dispersivities .05 dispersivities 20*.05
correct_disp true correct_disp true
diffusion_coefficient 0.0 diffusion_coefficient 0.0
punch_cells 20 punch_cells 20
@ -212,19 +208,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
print_cells 20 print_cells 20
print_frequency 10 print_frequency 10
COPY cell 101 0 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 END
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
WARNING:
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 110 shifts 110
END END
WARNING:
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns... 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 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 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 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 4.8356e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 1 transp 10 9.5 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 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 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 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 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 -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-cells 10 -cells 10
-lengths 1 -lengths 10*1
-shifts 20 -shifts 20
-time_step 3600 -time_step 3600
-flow_direction forward -flow_direction forward
-boundary_conditions flux flux -boundary_conditions flux flux
-dispersivities .05 -dispersivities 10*.05
-correct_disp true -correct_disp true
-diffusion_coefficient 0.0 -diffusion_coefficient 0.0
-punch_cells 10 -punch_cells 10
@ -156,13 +156,13 @@ USER_GRAPH
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-cells 20 -cells 20
-lengths 0.5 -lengths 20*0.5
-shifts 40 -shifts 40
-initial_time 0 -initial_time 0
-time_step 1800 -time_step 1800
-flow_direction forward -flow_direction forward
-boundary_conditions flux flux -boundary_conditions flux flux
-dispersivities .05 -dispersivities 20*.05
-correct_disp true -correct_disp true
-diffusion_coefficient 0.0 -diffusion_coefficient 0.0
-punch_cells 20 -punch_cells 20

24
phreeqc3-examples/ex15a.out
View File

@ -127,12 +127,12 @@ Reading input data for simulation 1.
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10 cells 10
lengths 1 lengths 10*1
shifts 20 shifts 20
time_step 3600 time_step 3600
flow_direction forward flow_direction forward
boundary_conditions flux flux boundary_conditions flux flux
dispersivities .05 dispersivities 10*.05
correct_disp true correct_disp true
diffusion_coefficient 0.0 diffusion_coefficient 0.0
punch_cells 10 punch_cells 10
@ -140,21 +140,17 @@ Reading input data for simulation 1.
print_cells 10 print_cells 10
print_frequency 5 print_frequency 5
COPY solution 101 0 # initial column solution becomes influent 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 END
WARNING:
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 55 shifts 55
COPY cell 100 0 # for the 20 cell model... COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20 COPY cell 101 1-20
END END
WARNING:
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH USER_PUNCH
start start
@ -175,13 +171,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20 cells 20
lengths 0.5 lengths 20*0.5
shifts 40 shifts 40
initial_time 0 initial_time 0
time_step 1800 time_step 1800
flow_direction forward flow_direction forward
boundary_conditions flux flux boundary_conditions flux flux
dispersivities .05 dispersivities 20*.05
correct_disp true correct_disp true
diffusion_coefficient 0.0 diffusion_coefficient 0.0
punch_cells 20 punch_cells 20
@ -189,19 +185,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
print_cells 20 print_cells 20
print_frequency 10 print_frequency 10
COPY cell 101 0 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 END
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
WARNING:
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 110 shifts 110
END END
WARNING:
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns... Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...

8
phreeqc3-examples/ex15b
View File

@ -103,12 +103,12 @@ USER_PUNCH
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-cells 10 -cells 10
-lengths 1 -lengths 10*1
-shifts 20 -shifts 20
-time_step 3600 -time_step 3600
-flow_direction forward -flow_direction forward
-boundary_conditions flux flux -boundary_conditions flux flux
-dispersivities .05 -dispersivities 10*.05
-correct_disp true -correct_disp true
-diffusion_coefficient 0.0 -diffusion_coefficient 0.0
-punch_cells 10 -punch_cells 10
@ -147,13 +147,13 @@ USER_PUNCH
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
-cells 20 -cells 20
-lengths 0.5 -lengths 20*0.5
-shifts 40 -shifts 40
-initial_time 0 -initial_time 0
-time_step 1800 -time_step 1800
-flow_direction forward -flow_direction forward
-boundary_conditions flux flux -boundary_conditions flux flux
-dispersivities .05 -dispersivities 20*.05
-correct_disp true -correct_disp true
-diffusion_coefficient 0.0 -diffusion_coefficient 0.0
-punch_cells 20 -punch_cells 20

24
phreeqc3-examples/ex15b.out
View File

@ -111,12 +111,12 @@ Reading input data for simulation 1.
end end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10 cells 10
lengths 1 lengths 10*1
shifts 20 shifts 20
time_step 3600 time_step 3600
flow_direction forward flow_direction forward
boundary_conditions flux flux boundary_conditions flux flux
dispersivities .05 dispersivities 10*.05
correct_disp true correct_disp true
diffusion_coefficient 0.0 diffusion_coefficient 0.0
punch_cells 10 punch_cells 10
@ -125,8 +125,6 @@ Reading input data for simulation 1.
print_frequency 5 print_frequency 5
warnings false warnings false
USER_GRAPH Example 15B USER_GRAPH Example 15B
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.
-headings 10_cells: Co+2 CoNTA- Biomass -headings 10_cells: Co+2 CoNTA- Biomass
-chart_title "Example 15, Sorbed Species" -chart_title "Example 15, Sorbed Species"
-axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)" -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)"
@ -143,11 +141,17 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
-end -end
COPY solution 101 0 COPY solution 101 0
END END
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 55 shifts 55
COPY cell 100 0 COPY cell 100 0
COPY cell 101 1-20 COPY cell 101 1-20
END END
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH USER_PUNCH
start start
10 punch TOTAL_TIME/3600 + 3600/4/3600 10 punch TOTAL_TIME/3600 + 3600/4/3600
@ -157,13 +161,13 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
end end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20 cells 20
lengths 0.5 lengths 20*0.5
shifts 40 shifts 40
initial_time 0 initial_time 0
time_step 1800 time_step 1800
flow_direction forward flow_direction forward
boundary_conditions flux flux boundary_conditions flux flux
dispersivities .05 dispersivities 20*.05
correct_disp true correct_disp true
diffusion_coefficient 0.0 diffusion_coefficient 0.0
punch_cells 20 punch_cells 20
@ -171,8 +175,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
print_cells 20 print_cells 20
print_frequency 10 print_frequency 10
USER_GRAPH USER_GRAPH
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.
-headings 20_cells: Co+2 CoNTA- Biomass -headings 20_cells: Co+2 CoNTA- Biomass
-start -start
10 x = TOTAL_TIME/3600 + 3600/4/3600 10 x = TOTAL_TIME/3600 + 3600/4/3600
@ -183,6 +185,12 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
-end -end
COPY cell 101 0 COPY cell 101 0
END END
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 110 shifts 110
END END
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...

148
phreeqc3-examples/ex16.out
View File

@ -85,7 +85,7 @@ Initial solution 1.
Volume (L) = 1.00300 Volume (L) = 1.00300
Viscosity (mPa s) = 0.89070 Viscosity (mPa s) = 0.89070
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 4.855e-04 Ionic strength (mol/kgw) = 4.856e-04
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 7.828e-04 Total carbon (mol/kg) = 7.828e-04
Total CO2 (mol/kg) = 7.828e-04 Total CO2 (mol/kg) = 7.828e-04
@ -108,20 +108,20 @@ C(4) 7.828e-04
CO2 4.542e-04 4.543e-04 -3.343 -3.343 0.000 34.43 CO2 4.542e-04 4.543e-04 -3.343 -3.343 0.000 34.43
HCO3- 3.283e-04 3.202e-04 -3.484 -3.495 -0.011 24.57 HCO3- 3.283e-04 3.202e-04 -3.484 -3.495 -0.011 24.57
MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47 MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47
CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 122.63 CaHCO3+ 8.919e-08 8.700e-08 -7.050 -7.060 -0.011 9.66
NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73 NaHCO3 3.643e-08 3.644e-08 -7.439 -7.438 0.000 31.73
CO3-2 2.629e-08 2.380e-08 -7.580 -7.623 -0.043 -3.97 CO3-2 2.629e-08 2.380e-08 -7.580 -7.623 -0.043 -3.97
KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03 KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03
(CO2)2 3.787e-09 3.788e-09 -8.422 -8.422 0.000 68.87 (CO2)2 3.787e-09 3.788e-09 -8.422 -8.422 0.000 68.87
CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60 CaCO3 2.816e-09 2.816e-09 -8.550 -8.550 0.000 -14.60
MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09
Ca 7.800e-05 Ca 7.800e-05
Ca+2 7.780e-05 7.042e-05 -4.109 -4.152 -0.043 -18.17 Ca+2 7.782e-05 7.044e-05 -4.109 -4.152 -0.043 -18.17
CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaHCO3+ 8.919e-08 8.700e-08 -7.050 -7.060 -0.011 9.66
CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 122.63 CaSO4 8.745e-08 8.746e-08 -7.058 -7.058 0.000 7.22
CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60 CaCO3 2.816e-09 2.816e-09 -8.550 -8.550 0.000 -14.60
CaOH+ 1.899e-11 1.852e-11 -10.721 -10.732 -0.011 (0) CaOH+ 1.900e-11 1.853e-11 -10.721 -10.732 -0.011 (0)
CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.742e-13 4.624e-13 -12.324 -12.335 -0.011 (0)
Cl 1.400e-05 Cl 1.400e-05
Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07
HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0) HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0)
@ -130,29 +130,31 @@ H(0) 5.636e-24
K 2.800e-05 K 2.800e-05
K+ 2.799e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 K+ 2.799e-05 2.730e-05 -4.553 -4.564 -0.011 9.00
KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03 KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03
KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 KSO4- 3.790e-09 3.697e-09 -8.421 -8.432 -0.011 17.92
Mg 2.900e-05 Mg 2.900e-05
Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86 Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86
MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47 MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47
MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92 MgSO4 6.085e-08 6.086e-08 -7.216 -7.216 0.000 -0.40
MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09 MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09
MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0) MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0)
Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 Mg(SO4)2-2 1.969e-12 1.784e-12 -11.706 -11.749 -0.043 32.82
Na 1.340e-04 Na 1.340e-04
Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49 Na+ 1.340e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49
NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73 NaHCO3 3.643e-08 3.644e-08 -7.439 -7.438 0.000 31.73
NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 NaSO4- 1.048e-08 1.022e-08 -7.980 -7.991 -0.011 16.53
Na2SO4 6.507e-16 6.508e-16 -15.187 -15.187 0.000 47.96
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 O2 0.000e+00 0.000e+00 -45.263 -45.263 0.000 30.40
S(6) 1.000e-05 S(6) 1.000e-05
SO4-2 9.805e-06 8.872e-06 -5.009 -5.052 -0.043 15.25 SO4-2 9.837e-06 8.902e-06 -5.007 -5.051 -0.043 14.51
CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 CaSO4 8.745e-08 8.746e-08 -7.058 -7.058 0.000 7.22
MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92 MgSO4 6.085e-08 6.086e-08 -7.216 -7.216 0.000 -0.40
NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 NaSO4- 1.048e-08 1.022e-08 -7.980 -7.991 -0.011 16.53
KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 KSO4- 3.790e-09 3.697e-09 -8.421 -8.432 -0.011 17.92
HSO4- 5.581e-10 5.443e-10 -9.253 -9.264 -0.011 40.27 HSO4- 5.600e-10 5.461e-10 -9.252 -9.263 -0.011 40.27
Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 Mg(SO4)2-2 1.969e-12 1.784e-12 -11.706 -11.749 -0.043 32.82
CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0) CaHSO4+ 4.742e-13 4.624e-13 -12.324 -12.335 -0.011 (0)
Na2SO4 6.507e-16 6.508e-16 -15.187 -15.187 0.000 47.96
Si 2.730e-04 Si 2.730e-04
H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08
H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96 H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96
@ -162,7 +164,7 @@ Si 2.730e-04
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -4.93 -9.20 -4.28 CaSO4 Anhydrite -4.89 -9.20 -4.31 CaSO4
Aragonite -3.44 -11.78 -8.34 CaCO3 Aragonite -3.44 -11.78 -8.34 CaCO3
Arcanite -12.30 -14.18 -1.88 K2SO4 Arcanite -12.30 -14.18 -1.88 K2SO4
Calcite -3.30 -11.78 -8.48 CaCO3 Calcite -3.30 -11.78 -8.48 CaCO3
@ -170,22 +172,22 @@ Si 2.730e-04
Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.87 -3.34 -1.47 CO2 CO2(g) -1.87 -3.34 -1.47 CO2
Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2 Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2
Epsomite -7.90 -9.64 -1.74 MgSO4:7H2O Epsomite -7.90 -9.63 -1.74 MgSO4:7H2O
Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O Gypsum -4.65 -9.20 -4.55 CaSO4:2H2O
H2(g) -20.45 -23.55 -3.10 H2 H2(g) -20.45 -23.55 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -10.32 -8.75 1.57 NaCl Halite -10.32 -8.75 1.57 NaCl
Hexahydrite -8.07 -9.64 -1.57 MgSO4:6H2O Hexahydrite -8.07 -9.63 -1.57 MgSO4:6H2O
Kieserite -8.47 -9.64 -1.16 MgSO4:H2O Kieserite -8.47 -9.63 -1.16 MgSO4:H2O
Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O Mirabilite -12.11 -12.82 -0.71 Na2SO4:10H2O
O2(g) -42.39 -45.28 -2.89 O2 O2(g) -42.37 -45.26 -2.89 O2
Quartz 0.42 -3.56 -3.98 SiO2 Quartz 0.42 -3.56 -3.98 SiO2
Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.85 -3.56 -2.71 SiO2 SiO2(a) -0.85 -3.56 -2.71 SiO2
Sylvite -10.33 -9.43 0.90 KCl Sylvite -10.33 -9.43 0.90 KCl
Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2
Thenardite -12.52 -12.82 -0.30 Na2SO4 Thenardite -13.47 -12.82 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -212,7 +214,7 @@ Initial solution 2.
Specific Conductance (µS/cm, 25°C) = 97 Specific Conductance (µS/cm, 25°C) = 97
Density (g/cm³) = 0.99712 Density (g/cm³) = 0.99712
Volume (L) = 1.00301 Volume (L) = 1.00301
Viscosity (mPa s) = 0.89116 Viscosity (mPa s) = 0.89117
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 1.317e-03 Ionic strength (mol/kgw) = 1.317e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
@ -236,21 +238,21 @@ Initial solution 2.
C(4) 1.200e-03 C(4) 1.200e-03
HCO3- 8.924e-04 8.574e-04 -3.049 -3.067 -0.017 24.58 HCO3- 8.924e-04 8.574e-04 -3.049 -3.067 -0.017 24.58
CO2 3.055e-04 3.055e-04 -3.515 -3.515 0.000 34.43 CO2 3.055e-04 3.055e-04 -3.515 -3.515 0.000 34.43
CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 122.64 CaHCO3+ 7.579e-07 7.283e-07 -6.120 -6.138 -0.017 9.67
MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 MgHCO3+ 6.240e-07 5.992e-07 -6.205 -6.222 -0.018 5.48
CO3-2 2.978e-07 2.537e-07 -6.526 -6.596 -0.070 -3.92 CO3-2 2.978e-07 2.537e-07 -6.526 -6.596 -0.070 -3.92
NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73 NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73
CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60 CaCO3 9.383e-08 9.386e-08 -7.028 -7.028 0.000 -14.60
KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03 KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03
MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 MgCO3 1.445e-08 1.446e-08 -7.840 -7.840 0.000 -17.09
(CO2)2 1.713e-09 1.713e-09 -8.766 -8.766 0.000 68.87 (CO2)2 1.713e-09 1.713e-09 -8.766 -8.766 0.000 68.87
Ca 2.600e-04 Ca 2.600e-04
Ca+2 2.584e-04 2.201e-04 -3.588 -3.657 -0.070 -18.13 Ca+2 2.585e-04 2.202e-04 -3.587 -3.657 -0.070 -18.13
CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50 CaHCO3+ 7.579e-07 7.283e-07 -6.120 -6.138 -0.017 9.67
CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 122.64 CaSO4 6.274e-07 6.275e-07 -6.202 -6.202 0.000 7.22
CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60 CaCO3 9.383e-08 9.386e-08 -7.028 -7.028 0.000 -14.60
CaOH+ 2.400e-10 2.305e-10 -9.620 -9.637 -0.018 (0) CaOH+ 2.402e-10 2.306e-10 -9.619 -9.637 -0.018 (0)
CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0) CaHSO4+ 8.680e-13 8.334e-13 -12.061 -12.079 -0.018 (0)
Cl 3.000e-05 Cl 3.000e-05
Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08
HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0) HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0)
@ -259,62 +261,64 @@ H(0) 3.555e-25
K 4.000e-05 K 4.000e-05
K+ 3.998e-05 3.838e-05 -4.398 -4.416 -0.018 9.01 K+ 3.998e-05 3.838e-05 -4.398 -4.416 -0.018 9.01
KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03 KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03
KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 KSO4- 1.241e-08 1.193e-08 -7.906 -7.923 -0.017 18.52
Mg 7.101e-05 Mg 7.101e-05
Mg+2 7.005e-05 5.973e-05 -4.155 -4.224 -0.069 -21.81 Mg+2 7.005e-05 5.973e-05 -4.155 -4.224 -0.069 -21.81
MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 MgHCO3+ 6.240e-07 5.992e-07 -6.205 -6.222 -0.018 5.48
MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92 MgSO4 3.193e-07 3.194e-07 -6.496 -6.496 0.000 -0.40
MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 MgCO3 1.445e-08 1.446e-08 -7.840 -7.840 0.000 -17.09
MgOH+ 1.424e-09 1.368e-09 -8.847 -8.864 -0.017 (0) MgOH+ 1.423e-09 1.368e-09 -8.847 -8.864 -0.017 (0)
Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35 Mg(SO4)2-2 2.515e-11 2.149e-11 -10.599 -10.668 -0.068 34.32
Na 2.590e-04 Na 2.590e-04
Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47 Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47
NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73 NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73
NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40 NaSO4- 4.645e-08 4.460e-08 -7.333 -7.351 -0.018 16.62
Na2SO4 5.404e-15 5.405e-15 -14.267 -14.267 0.000 47.96
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 O2 0.000e+00 0.000e+00 -42.863 -42.863 0.000 30.40
S(6) 2.500e-05 S(6) 2.500e-05
SO4-2 2.380e-05 2.026e-05 -4.624 -4.693 -0.070 15.76 SO4-2 2.400e-05 2.043e-05 -4.620 -4.690 -0.070 14.54
CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50 CaSO4 6.274e-07 6.275e-07 -6.202 -6.202 0.000 7.22
MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92 MgSO4 3.193e-07 3.194e-07 -6.496 -6.496 0.000 -0.40
NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40 NaSO4- 4.645e-08 4.460e-08 -7.333 -7.351 -0.018 16.62
KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 KSO4- 1.241e-08 1.193e-08 -7.906 -7.923 -0.017 18.52
HSO4- 3.251e-10 3.121e-10 -9.488 -9.506 -0.018 40.28 HSO4- 3.278e-10 3.148e-10 -9.484 -9.502 -0.018 40.28
Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35 Mg(SO4)2-2 2.515e-11 2.149e-11 -10.599 -10.668 -0.068 34.32
CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0) CaHSO4+ 8.680e-13 8.334e-13 -12.061 -12.079 -0.018 (0)
Na2SO4 5.404e-15 5.405e-15 -14.267 -14.267 0.000 47.96
Si 4.100e-04 Si 4.100e-04
H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08
H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 H3SiO4- 3.971e-07 3.812e-07 -6.401 -6.419 -0.018 27.98
H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.070 (0) H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.070 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm) Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -4.07 -8.35 -4.28 CaSO4 Anhydrite -4.03 -8.35 -4.31 CaSO4
Aragonite -1.92 -10.25 -8.34 CaCO3 Aragonite -1.92 -10.25 -8.34 CaCO3
Arcanite -11.65 -13.53 -1.88 K2SO4 Arcanite -11.64 -13.52 -1.88 K2SO4
Calcite -1.77 -10.25 -8.48 CaCO3 Calcite -1.77 -10.25 -8.48 CaCO3
Chalcedony 0.16 -3.39 -3.55 SiO2 Chalcedony 0.16 -3.39 -3.55 SiO2
Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4
CO2(g) -2.05 -3.51 -1.47 CO2 CO2(g) -2.05 -3.51 -1.47 CO2
Dolomite -3.99 -21.07 -17.08 CaMg(CO3)2 Dolomite -3.99 -21.07 -17.08 CaMg(CO3)2
Epsomite -7.18 -8.92 -1.74 MgSO4:7H2O Epsomite -7.18 -8.91 -1.74 MgSO4:7H2O
Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O Gypsum -3.80 -8.35 -4.55 CaSO4:2H2O
H2(g) -21.65 -24.75 -3.10 H2 H2(g) -21.65 -24.75 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O H2O(g) -1.50 -0.00 1.50 H2O
Halite -9.72 -8.15 1.57 NaCl Halite -9.72 -8.15 1.57 NaCl
Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O Hexahydrite -7.35 -8.91 -1.57 MgSO4:6H2O
Kieserite -7.76 -8.92 -1.16 MgSO4:H2O Kieserite -7.75 -8.91 -1.16 MgSO4:H2O
Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O Mirabilite -11.19 -11.90 -0.71 Na2SO4:10H2O
O2(g) -39.99 -42.88 -2.89 O2 O2(g) -39.97 -42.86 -2.89 O2
Quartz 0.59 -3.39 -3.98 SiO2 Quartz 0.59 -3.39 -3.98 SiO2
Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -0.68 -3.39 -2.71 SiO2 SiO2(a) -0.68 -3.39 -2.71 SiO2
Sylvite -9.86 -8.96 0.90 KCl Sylvite -9.86 -8.96 0.90 KCl
Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2
Thenardite -11.60 -11.90 -0.30 Na2SO4 Thenardite -12.55 -11.90 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -369,7 +373,7 @@ Solution fractions: Minimum Maximum
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72) Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72)
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.65, -3.80)
Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , ) Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , )
Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , ) Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , )
CO2(g) 3.009e-04 2.365e-04 3.659e-04 CO2 ( -1.87, -2.05) CO2(g) 3.009e-04 2.365e-04 3.659e-04 CO2 ( -1.87, -2.05)
@ -431,7 +435,7 @@ Solution fractions: Minimum Maximum
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm)
Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72) Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72)
Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.65, -3.80)
Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , ) Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , )
CO2(g) 3.143e-04 2.493e-04 3.798e-04 CO2 ( -1.87, -2.05) CO2(g) 3.143e-04 2.493e-04 3.798e-04 CO2 ( -1.87, -2.05)
Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.77) Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.77)

18
phreeqc3-examples/ex17b.out
View File

@ -3100,7 +3100,7 @@ Gypsum 0.00 -4.60 -4.60 1.033e-03 1.058e-03 2.566e-05
Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.499e-03 Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.499e-03
Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00
Kieserite -0.95 -1.21 -0.27 0.000e+00 0 0.000e+00 Kieserite -0.95 -1.21 -0.27 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04 Polyhalite -0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -3212,7 +3212,7 @@ S(6) 4.989e-01
Nesquehonite -0.53 -5.70 -5.17 MgCO3:3H2O Nesquehonite -0.53 -5.70 -5.17 MgCO3:3H2O
Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O
Pirssonite -4.75 -13.98 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -4.75 -13.98 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.69 0.21 0.90 KCl Sylvite -0.69 0.21 0.90 KCl
@ -3259,7 +3259,7 @@ Gypsum 0.00 -4.60 -4.60 1.058e-03 1.112e-03 5.332e-05
Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03 Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03
Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00
Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00 Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00
Polyhalite 0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -3371,7 +3371,7 @@ S(6) 5.286e-01
Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O
Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O
Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Portlandite -9.73 -14.92 -5.19 Ca(OH)2
Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.73 0.17 0.90 KCl Sylvite -0.73 0.17 0.90 KCl
@ -3413,7 +3413,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.567e-07
Calcite 0.00 -8.41 -8.41 2.942e-04 2.856e-04 -8.634e-06 Calcite 0.00 -8.41 -8.41 2.942e-04 2.856e-04 -8.634e-06
Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00 Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00
Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04 Glauberite 0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04
Gypsum -0.00 -4.60 -4.60 1.112e-03 0 -1.112e-03 Gypsum -0.00 -4.60 -4.60 1.112e-03 0 -1.112e-03
Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.235e-03 Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.235e-03
Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00
@ -3449,7 +3449,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04
Temperature (°C) = 25.00 Temperature (°C) = 25.00
Electrical balance (eq) = 2.359e-03 Electrical balance (eq) = 2.359e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60
Iterations = 11 Iterations = 12
Gamma iterations = 4 Gamma iterations = 4
Osmotic coefficient = 1.89560 Osmotic coefficient = 1.89560
Density of water = 0.99704 Density of water = 0.99704
@ -3507,7 +3507,7 @@ S(6) 5.653e-01
Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O
Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2 Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O
Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O
H2O(g) -1.68 -0.18 1.50 H2O H2O(g) -1.68 -0.18 1.50 H2O
@ -3572,7 +3572,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.284e-07
Calcite 0.00 -8.41 -8.41 2.856e-04 2.716e-04 -1.398e-05 Calcite 0.00 -8.41 -8.41 2.856e-04 2.716e-04 -1.398e-05
Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00 Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00
Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00 Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00
Glauberite -0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04 Glauberite 0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04
Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00 Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00
Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03 Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03
Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00 Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00
@ -3666,7 +3666,7 @@ S(6) 6.200e-01
Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O
Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O
Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2 Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2
Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2
Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O
Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O
H2O(g) -1.68 -0.18 1.50 H2O H2O(g) -1.68 -0.18 1.50 H2O

418
phreeqc3-examples/ex18.out
View File

@ -119,17 +119,17 @@ Initial solution 1. Recharge number 3
pH = 7.550 pH = 7.550
pe = 0.000 pe = 0.000
Specific Conductance (µS/cm, 10°C) = 278 Specific Conductance (µS/cm, 10°C) = 279
Density (g/cm³) = 0.99999 Density (g/cm³) = 0.99999
Volume (L) = 1.00035 Volume (L) = 1.00035
Viscosity (mPa s) = 1.31401 Viscosity (mPa s) = 1.31413
Activity of water = 1.000 Activity of water = 1.000
Ionic strength (mol/kgw) = 6.588e-03 Ionic strength (mol/kgw) = 6.609e-03
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.014e-03 Total alkalinity (eq/kg) = 4.014e-03
Total CO2 (mol/kg) = 4.300e-03 Total CO2 (mol/kg) = 4.300e-03
Temperature (°C) = 9.90 Temperature (°C) = 9.90
Electrical balance (eq) = 1.077e-04 Electrical balance (eq) = 1.076e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25
Iterations = 8 Iterations = 8
Total H = 1.110164e+02 Total H = 1.110164e+02
@ -141,97 +141,99 @@ Initial solution 1. Recharge number 3
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98 OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98
H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H+ 3.039e-08 2.818e-08 -7.517 -7.550 -0.033 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02
C(4) 4.300e-03 C(4) 4.300e-03
HCO3- 3.951e-03 3.642e-03 -2.403 -2.439 -0.035 22.89 HCO3- 3.951e-03 3.641e-03 -2.403 -2.439 -0.035 22.89
CO2 2.987e-04 2.990e-04 -3.525 -3.524 0.000 33.66 CO2 2.987e-04 2.990e-04 -3.525 -3.524 0.000 33.66
MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93 MgHCO3+ 3.105e-05 2.854e-05 -4.508 -4.545 -0.037 4.93
CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93 CaHCO3+ 6.435e-06 5.938e-06 -5.191 -5.226 -0.035 8.96
CO3-2 5.802e-06 4.190e-06 -5.236 -5.378 -0.141 -6.10 CO3-2 5.804e-06 4.189e-06 -5.236 -5.378 -0.142 -6.10
CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66 CaCO3 4.869e-06 4.876e-06 -5.313 -5.312 0.001 -14.66
MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07 MgCO3 2.211e-06 2.215e-06 -5.655 -5.655 0.001 -17.07
FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0) FeHCO3+ 2.092e-07 1.924e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0) FeCO3 5.301e-08 5.309e-08 -7.276 -7.275 0.001 (0)
NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86 NaHCO3 3.695e-08 3.706e-08 -7.432 -7.431 0.001 31.86
KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92 KHCO3 2.302e-08 2.302e-08 -7.638 -7.638 0.000 40.92
(CO2)2 9.509e-10 9.523e-10 -9.022 -9.021 0.001 67.31 (CO2)2 9.507e-10 9.521e-10 -9.022 -9.021 0.001 67.31
Ca 1.200e-03 Ca 1.200e-03
Ca+2 1.176e-03 8.486e-04 -2.930 -3.071 -0.142 -18.31 Ca+2 1.181e-03 8.523e-04 -2.928 -3.069 -0.142 -18.31
CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78 CaSO4 7.198e-06 7.203e-06 -5.143 -5.143 0.000 5.22
CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93 CaHCO3+ 6.435e-06 5.938e-06 -5.191 -5.226 -0.035 8.96
CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66 CaCO3 4.869e-06 4.876e-06 -5.313 -5.312 0.001 -14.66
CaOH+ 5.433e-09 4.996e-09 -8.265 -8.301 -0.036 (0) CaOH+ 5.457e-09 5.018e-09 -8.263 -8.299 -0.036 (0)
CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0) CaHSO4+ 2.265e-12 2.082e-12 -11.645 -11.681 -0.036 (0)
Cl 2.000e-05 Cl 2.000e-05
Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 Cl- 2.000e-05 1.837e-05 -4.699 -4.736 -0.037 17.40
FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0) FeCl+ 1.457e-11 1.340e-11 -10.836 -10.873 -0.036 (0)
HCl 1.947e-13 1.960e-13 -12.711 -12.708 0.003 (0) HCl 1.947e-13 1.959e-13 -12.711 -12.708 0.003 (0)
Fe(2) 1.000e-06 Fe(2) 1.000e-06
Fe+2 7.288e-07 5.286e-07 -6.137 -6.277 -0.139 -23.19 Fe+2 7.287e-07 5.283e-07 -6.137 -6.277 -0.140 -23.19
FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0) FeHCO3+ 2.092e-07 1.924e-07 -6.679 -6.716 -0.036 (0)
FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0) FeCO3 5.301e-08 5.309e-08 -7.276 -7.275 0.001 (0)
FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09 FeSO4 7.076e-09 7.087e-09 -8.150 -8.150 0.001 28.98
FeOH+ 1.962e-09 1.807e-09 -8.707 -8.743 -0.036 (0) FeOH+ 1.961e-09 1.806e-09 -8.708 -8.743 -0.036 (0)
FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0) FeCl+ 1.457e-11 1.340e-11 -10.836 -10.873 -0.036 (0)
Fe(OH)2 1.366e-13 1.368e-13 -12.865 -12.864 0.001 (0) Fe(OH)2 1.365e-13 1.367e-13 -12.865 -12.864 0.001 (0)
FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0) FeHSO4+ 1.404e-15 1.291e-15 -14.853 -14.889 -0.036 (0)
Fe(OH)3- 1.674e-16 1.542e-16 -15.776 -15.812 -0.036 (0) Fe(OH)3- 1.674e-16 1.541e-16 -15.776 -15.812 -0.036 (0)
H(0) 1.316e-18 H(0) 1.316e-18
H2 6.578e-19 6.588e-19 -18.182 -18.181 0.001 28.63 H2 6.578e-19 6.588e-19 -18.182 -18.181 0.001 28.63
K 2.000e-05 K 2.000e-05
K+ 1.995e-05 1.832e-05 -4.700 -4.737 -0.037 8.43 K+ 1.995e-05 1.832e-05 -4.700 -4.737 -0.037 8.43
KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38 KSO4- 2.932e-08 2.710e-08 -7.533 -7.567 -0.034 20.63
KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92 KHCO3 2.302e-08 2.302e-08 -7.638 -7.638 0.000 40.92
Mg 1.010e-03 Mg 1.010e-03
Mg+2 9.647e-04 6.992e-04 -3.016 -3.155 -0.140 -21.10 Mg+2 9.643e-04 6.986e-04 -3.016 -3.156 -0.140 -21.10
MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93 MgHCO3+ 3.105e-05 2.854e-05 -4.508 -4.545 -0.037 4.93
MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55 MgSO4 1.244e-05 1.248e-05 -4.905 -4.904 0.001 -2.04
MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07 MgCO3 2.211e-06 2.215e-06 -5.655 -5.655 0.001 -17.07
MgOH+ 2.319e-08 2.142e-08 -7.635 -7.669 -0.034 (0) MgOH+ 2.317e-08 2.140e-08 -7.635 -7.670 -0.035 (0)
Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55 Mg(SO4)2-2 7.635e-09 5.579e-09 -8.117 -8.253 -0.136 31.78
Na 2.000e-05 Na 2.000e-05
Na+ 1.994e-05 1.835e-05 -4.700 -4.736 -0.036 -2.42 Na+ 1.995e-05 1.836e-05 -4.700 -4.736 -0.036 -2.42
NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86 NaHCO3 3.695e-08 3.706e-08 -7.432 -7.431 0.001 31.86
NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96 NaSO4- 1.495e-08 1.375e-08 -7.825 -7.862 -0.036 16.07
Na2SO4 2.464e-17 2.467e-17 -16.608 -16.608 0.001 57.39
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 O2 0.000e+00 0.000e+00 -61.300 -61.299 0.001 28.94
S(6) 1.600e-04 S(6) 1.600e-04
SO4-2 1.350e-04 9.710e-05 -3.870 -4.013 -0.143 14.49 SO4-2 1.403e-04 1.009e-04 -3.853 -3.996 -0.143 11.58
CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78 MgSO4 1.244e-05 1.248e-05 -4.905 -4.904 0.001 -2.04
MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55 CaSO4 7.198e-06 7.203e-06 -5.143 -5.143 0.000 5.22
KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38 KSO4- 2.932e-08 2.710e-08 -7.533 -7.567 -0.034 20.63
NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96 NaSO4- 1.495e-08 1.375e-08 -7.825 -7.862 -0.036 16.07
Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55 Mg(SO4)2-2 7.635e-09 5.579e-09 -8.117 -8.253 -0.136 31.78
FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09 FeSO4 7.076e-09 7.087e-09 -8.150 -8.150 0.001 28.98
HSO4- 2.127e-10 1.956e-10 -9.672 -9.709 -0.036 38.92 HSO4- 2.210e-10 2.032e-10 -9.656 -9.692 -0.036 38.92
CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0) CaHSO4+ 2.265e-12 2.082e-12 -11.645 -11.681 -0.036 (0)
FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0) FeHSO4+ 1.404e-15 1.291e-15 -14.853 -14.889 -0.036 (0)
Na2SO4 2.464e-17 2.467e-17 -16.608 -16.608 0.001 57.39
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(283 K, 1 atm) Phase SI** log IAP log K(283 K, 1 atm)
Anhydrite -2.96 -7.08 -4.12 CaSO4 Anhydrite -2.98 -7.07 -4.08 CaSO4
Aragonite -0.19 -8.45 -8.25 CaCO3 Aragonite -0.19 -8.45 -8.25 CaCO3
Arcanite -11.38 -13.49 -2.11 K2SO4 Arcanite -11.36 -13.47 -2.11 K2SO4
Calcite -0.05 -8.45 -8.40 CaCO3 Calcite -0.04 -8.45 -8.40 CaCO3
CH2O -33.72 -33.72 0.00 CH2O CH2O -33.72 -33.72 0.00 CH2O
CO2(g) -2.26 -3.52 -1.27 CO2 CO2(g) -2.26 -3.52 -1.27 CO2
Dolomite -0.10 -16.98 -16.88 CaMg(CO3)2 Dolomite -0.10 -16.98 -16.88 CaMg(CO3)2
Epsomite -5.34 -7.17 -1.83 MgSO4:7H2O Epsomite -5.32 -7.15 -1.83 MgSO4:7H2O
Gypsum -2.49 -7.08 -4.60 CaSO4:2H2O Gypsum -2.55 -7.07 -4.51 CaSO4:2H2O
H2(g) -15.13 -18.18 -3.05 H2 H2(g) -15.13 -18.18 -3.05 H2
H2O(g) -1.91 -0.00 1.91 H2O H2O(g) -1.91 -0.00 1.91 H2O
Halite -11.03 -9.47 1.56 NaCl Halite -11.03 -9.47 1.56 NaCl
Hexahydrite -5.58 -7.17 -1.59 MgSO4:6H2O Hexahydrite -5.56 -7.15 -1.59 MgSO4:6H2O
Kieserite -5.85 -7.17 -1.32 MgSO4:H2O Kieserite -5.84 -7.15 -1.32 MgSO4:H2O
Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O Melanterite -7.86 -10.27 -2.41 FeSO4:7H2O
Mirabilite -11.51 -13.49 -1.97 Na2SO4:10H2O Mirabilite -11.70 -13.47 -1.76 Na2SO4:10H2O
O2(g) -58.39 -61.15 -2.76 O2 O2(g) -58.53 -61.30 -2.76 O2
Siderite -0.86 -11.65 -10.79 FeCO3 Siderite -0.86 -11.65 -10.79 FeCO3
Sylvite -9.47 -9.47 0.00 KCl Sylvite -9.47 -9.47 0.00 KCl
Thenardite -13.26 -13.49 -0.23 Na2SO4 Thenardite -14.31 -13.47 0.84 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -256,139 +258,141 @@ Initial solution 2. Mysse
pH = 6.610 pH = 6.610
pe = 0.000 pe = 0.000
Specific Conductance (µS/cm, 63°C) = 10503 Specific Conductance (µS/cm, 63°C) = 9671
Density (g/cm³) = 0.98520 Density (g/cm³) = 0.98523
Volume (L) = 1.01942 Volume (L) = 1.01939
Viscosity (mPa s) = 0.45647 Viscosity (mPa s) = 0.45732
Activity of water = 0.999 Activity of water = 0.999
Ionic strength (mol/kgw) = 7.101e-02 Ionic strength (mol/kgw) = 6.608e-02
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.294e-03 Total alkalinity (eq/kg) = 5.270e-03
Total CO2 (mol/kg) = 6.870e-03 Total CO2 (mol/kg) = 6.870e-03
Temperature (°C) = 63.00 Temperature (°C) = 63.00
Electrical balance (eq) = 3.207e-03 Electrical balance (eq) = 3.231e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.22 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.41
Iterations = 8 (16 overall) Iterations = 8 (16 overall)
Total H = 1.110179e+02 Total H = 1.110179e+02
Total O = 5.560452e+01 Total O = 5.560450e+01
---------------------------------Redox couples--------------------------------- ---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts) Redox couple pe Eh (volts)
S(-2)/S(6) -3.6540 -0.2437 S(-2)/S(6) -3.6569 -0.2439
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
Log Log Log mole V Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol Species Molality Activity Molality Activity Gamma cm³/mol
OH- 5.957e-07 4.608e-07 -6.225 -6.337 -0.112 -3.63 OH- 5.916e-07 4.608e-07 -6.228 -6.337 -0.109 -3.65
H+ 2.959e-07 2.455e-07 -6.529 -6.610 -0.081 0.00 H+ 2.948e-07 2.455e-07 -6.530 -6.610 -0.080 0.00
H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.35
C(4) 6.870e-03 C(4) 6.870e-03
HCO3- 4.575e-03 3.644e-03 -2.340 -2.438 -0.099 25.86 HCO3- 4.600e-03 3.684e-03 -2.337 -2.434 -0.096 25.84
CO2 1.746e-03 1.765e-03 -2.758 -2.753 0.005 36.36 CO2 1.766e-03 1.784e-03 -2.753 -2.749 0.004 36.36
CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62 CaHCO3+ 2.235e-04 1.803e-04 -3.651 -3.744 -0.093 10.65
NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20 NaHCO3 1.936e-04 1.996e-04 -3.713 -3.700 0.013 31.20
MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10 MgHCO3+ 6.338e-05 4.976e-05 -4.198 -4.303 -0.105 6.10
CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51 CaCO3 1.343e-05 1.364e-05 -4.872 -4.865 0.007 -14.51
KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50 KHCO3 5.205e-06 5.213e-06 -5.284 -5.283 0.001 41.50
CO3-2 2.687e-06 1.082e-06 -5.571 -5.966 -0.395 -2.58 CO3-2 2.657e-06 1.093e-06 -5.576 -5.961 -0.386 -2.63
MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09 MgCO3 1.583e-06 1.608e-06 -5.800 -5.794 0.007 -17.09
(CO2)2 1.545e-07 1.571e-07 -6.811 -6.804 0.007 72.72 (CO2)2 1.581e-07 1.605e-07 -6.801 -6.794 0.007 72.72
FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0) FeHCO3+ 1.161e-08 9.189e-09 -7.935 -8.037 -0.101 (0)
FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0) FeCO3 6.443e-10 6.541e-10 -9.191 -9.184 0.007 (0)
Ca 1.128e-02 Ca 1.128e-02
Ca+2 7.821e-03 3.163e-03 -2.107 -2.500 -0.393 -17.58 Ca+2 6.137e-03 2.535e-03 -2.212 -2.596 -0.384 -17.60
CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42 CaSO4 4.906e-03 4.939e-03 -2.309 -2.306 0.003 9.78
CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62 CaHCO3+ 2.235e-04 1.803e-04 -3.651 -3.744 -0.093 10.65
CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51 CaCO3 1.343e-05 1.364e-05 -4.872 -4.865 0.007 -14.51
CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0) CaHSO4+ 9.914e-09 7.848e-09 -8.004 -8.105 -0.101 (0)
CaOH+ 2.712e-09 2.135e-09 -8.567 -8.671 -0.104 (0) CaOH+ 2.162e-09 1.711e-09 -8.665 -8.767 -0.101 (0)
Cl 1.785e-02 Cl 1.785e-02
Cl- 1.785e-02 1.388e-02 -1.748 -1.858 -0.109 18.29 Cl- 1.785e-02 1.397e-02 -1.748 -1.855 -0.106 18.28
HCl 8.646e-10 9.269e-10 -9.063 -9.033 0.030 (0) HCl 8.746e-10 9.331e-10 -9.058 -9.030 0.028 (0)
FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0) FeCl+ 6.075e-10 4.809e-10 -9.216 -9.318 -0.101 (0)
Fe(2) 4.000e-07 Fe(2) 4.000e-07
Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) Fe(HS)2 2.890e-07 2.934e-07 -6.539 -6.533 0.007 (0)
Fe+2 5.995e-08 2.491e-08 -7.222 -7.604 -0.381 -19.95 Fe+2 5.880e-08 2.494e-08 -7.231 -7.603 -0.373 -19.97
FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81 FeSO4 3.420e-08 3.473e-08 -7.466 -7.459 0.007 32.00
FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0) FeHCO3+ 1.161e-08 9.189e-09 -7.935 -8.037 -0.101 (0)
Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0) Fe(HS)3- 4.637e-09 3.671e-09 -8.334 -8.435 -0.101 (0)
FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0) FeCO3 6.443e-10 6.541e-10 -9.191 -9.184 0.007 (0)
FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0) FeCl+ 6.075e-10 4.809e-10 -9.216 -9.318 -0.101 (0)
FeOH+ 5.020e-10 3.976e-10 -9.299 -9.401 -0.101 (0) FeOH+ 4.998e-10 3.981e-10 -9.301 -9.400 -0.099 (0)
Fe(OH)2 2.540e-13 2.582e-13 -12.595 -12.588 0.007 (0) Fe(OH)2 2.546e-13 2.586e-13 -12.594 -12.587 0.007 (0)
FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0) FeHSO4+ 9.755e-14 7.722e-14 -13.011 -13.112 -0.101 (0)
Fe(OH)3- 6.860e-17 5.434e-17 -16.164 -16.265 -0.101 (0) Fe(OH)3- 6.830e-17 5.441e-17 -16.166 -16.264 -0.099 (0)
H(0) 1.219e-09 H(0) 1.237e-09
H2 6.097e-10 6.197e-10 -9.215 -9.208 0.007 28.58 H2 6.185e-10 6.280e-10 -9.209 -9.202 0.007 28.58
K 2.540e-03 K 2.540e-03
K+ 2.339e-03 1.814e-03 -2.631 -2.741 -0.110 10.01 K+ 2.347e-03 1.833e-03 -2.629 -2.737 -0.108 10.00
KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45 KSO4- 1.873e-04 1.544e-04 -3.727 -3.811 -0.084 22.74
KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50 KHCO3 5.205e-06 5.213e-06 -5.284 -5.283 0.001 41.50
Mg 4.540e-03 Mg 4.540e-03
MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04 MgSO4 2.416e-03 2.491e-03 -2.617 -2.604 0.013 1.75
Mg+2 1.985e-03 8.301e-04 -2.702 -3.081 -0.379 -22.49 Mg+2 2.016e-03 8.597e-04 -2.695 -3.066 -0.370 -22.51
MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10 MgHCO3+ 6.338e-05 4.976e-05 -4.198 -4.303 -0.105 6.10
Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88 Mg(SO4)2-2 4.224e-05 1.890e-05 -4.374 -4.724 -0.349 53.84
MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09 MgCO3 1.583e-06 1.608e-06 -5.800 -5.794 0.007 -17.09
MgOH+ 3.184e-07 2.572e-07 -6.497 -6.590 -0.093 (0) MgOH+ 3.281e-07 2.664e-07 -6.484 -6.575 -0.091 (0)
Na 3.189e-02 Na 3.189e-02
Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09 Na+ 2.999e-02 2.387e-02 -1.523 -1.622 -0.099 0.08
NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67 NaSO4- 1.704e-03 1.349e-03 -2.768 -2.870 -0.101 17.70
NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20 NaHCO3 1.936e-04 1.996e-04 -3.713 -3.700 0.013 31.20
Na2SO4 4.053e-07 4.108e-07 -6.392 -6.386 0.006 35.74
O(0) 0.000e+00 O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.096 -63.088 0.007 32.51 O2 0.000e+00 0.000e+00 -62.995 -62.989 0.007 32.51
S(-2) 2.600e-04 S(-2) 2.600e-04
HS- 1.480e-04 1.145e-04 -3.830 -3.941 -0.112 21.38 HS- 1.475e-04 1.149e-04 -3.831 -3.940 -0.109 21.36
H2S 1.114e-04 1.132e-04 -3.953 -3.946 0.007 42.59 H2S 1.119e-04 1.136e-04 -3.951 -3.945 0.007 42.59
Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) Fe(HS)2 2.890e-07 2.934e-07 -6.539 -6.533 0.007 (0)
Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0) Fe(HS)3- 4.637e-09 3.671e-09 -8.334 -8.435 -0.101 (0)
S-2 1.440e-09 5.668e-10 -8.842 -9.247 -0.405 (0) S-2 1.412e-09 5.687e-10 -8.850 -9.245 -0.395 (0)
(H2S)2 1.351e-09 1.373e-09 -8.869 -8.862 0.007 27.88 (H2S)2 1.362e-09 1.383e-09 -8.866 -8.859 0.007 27.88
S(6) 1.986e-02 S(6) 1.986e-02
SO4-2 1.136e-02 4.443e-03 -1.945 -2.352 -0.408 23.91 SO4-2 1.056e-02 4.228e-03 -1.976 -2.374 -0.398 16.55
CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42 CaSO4 4.906e-03 4.939e-03 -2.309 -2.306 0.003 9.78
NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67 MgSO4 2.416e-03 2.491e-03 -2.617 -2.604 0.013 1.75
MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04 NaSO4- 1.704e-03 1.349e-03 -2.768 -2.870 -0.101 17.70
KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45 KSO4- 1.873e-04 1.544e-04 -3.727 -3.811 -0.084 22.74
Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88 Mg(SO4)2-2 4.224e-05 1.890e-05 -4.374 -4.724 -0.349 53.84
HSO4- 3.438e-07 2.706e-07 -6.464 -6.568 -0.104 41.70 Na2SO4 4.053e-07 4.108e-07 -6.392 -6.386 0.006 35.74
FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81 HSO4- 3.253e-07 2.575e-07 -6.488 -6.589 -0.101 41.68
CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0) FeSO4 3.420e-08 3.473e-08 -7.466 -7.459 0.007 32.00
FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0) CaHSO4+ 9.914e-09 7.848e-09 -8.004 -8.105 -0.101 (0)
FeHSO4+ 9.755e-14 7.722e-14 -13.011 -13.112 -0.101 (0)
------------------------------Saturation indices------------------------------- ------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(336 K, 1 atm) Phase SI** log IAP log K(336 K, 1 atm)
Anhydrite -0.11 -4.85 -4.75 CaSO4 Anhydrite -0.01 -4.97 -4.96 CaSO4
Aragonite 0.20 -8.47 -8.67 CaCO3 Aragonite 0.11 -8.56 -8.67 CaCO3
Arcanite -6.28 -7.84 -1.55 K2SO4 Arcanite -6.30 -7.85 -1.55 K2SO4
Calcite 0.46 -8.47 -8.92 CaCO3 Calcite 0.37 -8.56 -8.92 CaCO3
CH2O -14.58 -14.58 0.00 CH2O CH2O -14.56 -14.56 0.00 CH2O
CO2(g) -0.95 -2.75 -1.80 CO2 CO2(g) -0.94 -2.75 -1.80 CO2
Dolomite 0.54 -17.51 -18.06 CaMg(CO3)2 Dolomite 0.47 -17.58 -18.06 CaMg(CO3)2
Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O
FeS(ppt) -1.02 -4.93 -3.92 FeS FeS(ppt) -1.02 -4.93 -3.92 FeS
Gypsum -0.19 -4.85 -4.66 CaSO4:2H2O Gypsum -0.16 -4.97 -4.82 CaSO4:2H2O
H2(g) -6.07 -9.21 -3.14 H2 H2(g) -6.06 -9.20 -3.14 H2
H2O(g) -0.65 -0.00 0.65 H2O H2O(g) -0.65 -0.00 0.65 H2O
H2S(g) -2.63 -10.55 -7.92 H2S H2S(g) -2.63 -10.55 -7.92 H2S
Halite -5.09 -3.50 1.60 NaCl Halite -5.07 -3.48 1.60 NaCl
Hexahydrite -3.92 -5.44 -1.51 MgSO4:6H2O Hexahydrite -3.93 -5.44 -1.51 MgSO4:6H2O
Kieserite -4.11 -5.43 -1.32 MgSO4:H2O Kieserite -4.12 -5.44 -1.32 MgSO4:H2O
Mackinawite -0.29 -4.93 -4.65 FeS Mackinawite -0.28 -4.93 -4.65 FeS
Melanterite -8.11 -9.96 -1.85 FeSO4:7H2O Melanterite -8.13 -9.98 -1.85 FeSO4:7H2O
Mirabilite -5.58 -5.63 -0.06 Na2SO4:10H2O Mirabilite -7.91 -5.62 2.28 Na2SO4:10H2O
O2(g) -60.02 -63.09 -3.07 O2 O2(g) -59.92 -62.99 -3.07 O2
Pyrite 7.97 -9.57 -17.54 FeS2 Pyrite 7.97 -9.58 -17.54 FeS2
Siderite -2.47 -13.57 -11.10 FeCO3 Siderite -2.47 -13.56 -11.10 FeCO3
Sulfur -2.13 1.97 4.09 S Sulfur -2.13 1.96 4.09 S
Sylvite -4.60 -4.60 0.00 KCl Sylvite -4.59 -4.59 0.00 KCl
Thenardite -5.14 -5.63 -0.49 Na2SO4 Thenardite -5.70 -5.62 0.09 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1. For ideal gases, phi = 1.
@ -403,7 +407,7 @@ Solution 1: Recharge number 3
Input Delta Input+Delta Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00 pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03 Alkalinity 4.014e-03 + 1.076e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03
@ -427,17 +431,17 @@ Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00 pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03 Alkalinity 5.270e-03 + 0.000e+00 = 5.270e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 C(4) 6.870e-03 + 0.000e+00 = 6.870e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Ca 1.128e-02 + 0.000e+00 = 1.128e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 H(0) 1.237e-09 + 0.000e+00 = 1.237e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03 K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.221e-03 = 3.067e-02 Na 3.189e-02 + -1.245e-03 = 3.064e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
@ -450,8 +454,8 @@ Solution 2: Mysse
Isotopic composition of phases: Isotopic composition of phases:
13C Dolomite 3 + 0 = 3 13C Dolomite 3 + 0 = 3
13C Calcite -1.5 + 0 = -1.5 13C Calcite -1.5 + 0 = -1.5
34S Anhydrite 13.5 + -0.70933 = 12.7907 34S Anhydrite 13.5 + -0.72891 = 12.7711
13C CH2O -25 + 3.88835 = -21.1116 13C CH2O -25 + 4.03258 = -20.9674
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
Solution fractions: Minimum Maximum Solution fractions: Minimum Maximum
@ -459,24 +463,24 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 1.120e-02 1.022e-02 1.195e-02 CaMg(CO3)2 ( 1.07, 0.54) Dolomite 1.119e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.07, 0.47)
Calcite -2.404e-02 -2.597e-02 -2.112e-02 CaCO3 ( 0.47, 0.46) Calcite -2.404e-02 -2.597e-02 -2.114e-02 CaCO3 ( 0.48, 0.37)
Anhydrite 2.292e-02 2.037e-02 2.378e-02 CaSO4 ( -2.34, -0.11) Anhydrite 2.294e-02 2.039e-02 2.379e-02 CaSO4 ( -2.11, -0.01)
CH2O 4.214e-03 2.473e-03 5.798e-03 CH2O ( , ) CH2O 4.240e-03 2.500e-03 5.823e-03 CH2O ( , )
Goethite 9.845e-04 5.123e-04 1.415e-03 FeOOH ( , ) Goethite 9.913e-04 5.195e-04 1.422e-03 FeOOH ( , )
Pyrite -9.851e-04 -1.414e-03 -5.140e-04 FeS2 ( , ) Pyrite -9.919e-04 -1.421e-03 -5.212e-04 FeS2 ( , )
MgX2 -7.669e-03 -8.595e-03 -6.972e-03 MgX2 ( , ) MgX2 -7.657e-03 -8.582e-03 -6.972e-03 MgX2 ( , )
NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , ) NaX 1.531e-02 1.394e-02 1.716e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.07)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.59)
Redox mole transfers: Redox mole transfers:
Fe(3) 9.845e-04 Fe(3) 9.913e-04
H(0) -1.219e-09 H(0) -1.237e-09
S(-2) -2.230e-03 S(-2) -2.244e-03
Sum of residuals (epsilons in documentation): 2.315e+00 Sum of residuals (epsilons in documentation): 2.330e+00
Sum of delta/uncertainty limit: 4.435e+00 Sum of delta/uncertainty limit: 4.488e+00
Maximum fractional error in element concentration: 5.000e-02 Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases. Model contains minimum number of phases.
@ -487,7 +491,7 @@ Solution 1: Recharge number 3
Input Delta Input+Delta Input Delta Input+Delta
pH 7.550e+00 + 0.000e+00 = 7.550e+00 pH 7.550e+00 + 0.000e+00 = 7.550e+00
Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03 Alkalinity 4.014e-03 + 1.076e-04 = 4.122e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03
Ca 1.200e-03 + 0.000e+00 = 1.200e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03
@ -511,17 +515,17 @@ Solution 2: Mysse
Input Delta Input+Delta Input Delta Input+Delta
pH 6.610e+00 + 0.000e+00 = 6.610e+00 pH 6.610e+00 + 0.000e+00 = 6.610e+00
Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03 Alkalinity 5.270e-03 + 0.000e+00 = 5.270e-03
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
C(4) 6.870e-03 + -3.383e-04 = 6.532e-03 C(4) 6.870e-03 + -3.435e-04 = 6.526e-03
Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Ca 1.128e-02 + -7.992e-05 = 1.120e-02
Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02
Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07
Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00
H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 H(0) 1.237e-09 + 0.000e+00 = 1.237e-09
K 2.540e-03 + 0.000e+00 = 2.540e-03 K 2.540e-03 + 0.000e+00 = 2.540e-03
Mg 4.540e-03 + 0.000e+00 = 4.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03
Na 3.189e-02 + -1.221e-03 = 3.067e-02 Na 3.189e-02 + -1.085e-03 = 3.080e-02
O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00
S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04
S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02
@ -534,7 +538,7 @@ Solution 2: Mysse
Isotopic composition of phases: Isotopic composition of phases:
13C Dolomite 3 + 2 = 5 13C Dolomite 3 + 2 = 5
13C Calcite -1.5 + -1 = -2.5 13C Calcite -1.5 + -1 = -2.5
34S Anhydrite 13.5 + -0.146689 = 13.3533 34S Anhydrite 13.5 + -0.158223 = 13.3418
13C CH2O -25 + 5 = -20 13C CH2O -25 + 5 = -20
34S Pyrite -22 + 2 = -20 34S Pyrite -22 + 2 = -20
@ -543,24 +547,24 @@ Solution fractions: Minimum Maximum
Solution 2 1.000e+00 1.000e+00 1.000e+00 Solution 2 1.000e+00 1.000e+00 1.000e+00
Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm)
Dolomite 5.447e-03 4.995e-03 5.843e-03 CaMg(CO3)2 ( 1.07, 0.54) Dolomite 5.464e-03 4.995e-03 5.840e-03 CaMg(CO3)2 ( 1.07, 0.47)
Calcite -1.215e-02 -1.336e-02 -1.066e-02 CaCO3 ( 0.47, 0.46) Calcite -1.221e-02 -1.337e-02 -1.068e-02 CaCO3 ( 0.48, 0.37)
Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.34, -0.11) Anhydrite 2.254e-02 2.039e-02 2.298e-02 CaSO4 ( -2.11, -0.01)
CH2O 3.489e-03 2.473e-03 4.302e-03 CH2O ( , ) CH2O 3.503e-03 2.500e-03 4.300e-03 CH2O ( , )
Goethite 7.911e-04 5.123e-04 1.016e-03 FeOOH ( , ) Goethite 7.950e-04 5.195e-04 1.016e-03 FeOOH ( , )
Pyrite -7.917e-04 -1.016e-03 -5.140e-04 FeS2 ( , ) Pyrite -7.956e-04 -1.015e-03 -5.212e-04 FeS2 ( , )
Ca.75Mg.25X2 -7.669e-03 -8.595e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) Ca.75Mg.25X2 -7.737e-03 -8.582e-03 -6.972e-03 Ca.75Mg.25X2 ( , )
NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , ) NaX 1.547e-02 1.394e-02 1.716e-02 NaX ( , )
Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.07)
Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.59)
Redox mole transfers: Redox mole transfers:
Fe(3) 7.911e-04 Fe(3) 7.950e-04
H(0) -1.219e-09 H(0) -1.237e-09
S(-2) -1.843e-03 S(-2) -1.851e-03
Sum of residuals (epsilons in documentation): 3.311e+00 Sum of residuals (epsilons in documentation): 3.382e+00
Sum of delta/uncertainty limit: 7.361e+00 Sum of delta/uncertainty limit: 7.438e+00
Maximum fractional error in element concentration: 5.000e-02 Maximum fractional error in element concentration: 5.000e-02
Model contains minimum number of phases. Model contains minimum number of phases.

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