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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
View File

@ -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()
# c++14
target_compile_features(IPhreeqc PUBLIC cxx_std_14)
set(IPhreeqc_Headers
${PROJECT_SOURCE_DIR}/src/IPhreeqc.h
${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
# Implictly linked object files...
# Implicitly linked object files...
DebugDll_Implicitly_Linked_Objects=
DebugDll_Implicitly_Linked_Objects=
Debug_Implicitly_Linked_Objects=

2
R/CITATION
View File

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

32
R/DESCRIPTION.in
View File

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

3
R/Makefile
View File

@ -42,6 +42,7 @@ DBS = \
phreeqc.ascii \
pitzer.ascii \
sit.ascii \
stimela.ascii \
Tipping_Hurley.ascii \
wateq4f.ascii
@ -885,7 +886,7 @@ $(IDEST):
$(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
$(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")
pitzer.dat <- scan("pitzer.ascii", what="", sep="\n")
sit.dat <- scan("sit.ascii", what="", sep="\n")
stimela.dat <- scan("stimela.ascii", what="", sep="\n")
Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n")
phreeqc.dat <- scan("phreeqc.ascii", what="", sep="\n")
wateq4f.dat <- scan("wateq4f.ascii", what="", sep="\n")

89
R/phreeqc.R.in
View File

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

2
R/valgrind.R
View File

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

1
README.md 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 }}

182
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
# 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:
# Amm.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
# Details are given at the end of this file.
@ -70,7 +66,7 @@ H+ = H+
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, 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+)
# 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.
e- = e-
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
Li+ = Li+
-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
Sr+2 = Sr+2
-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
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2
-gamma 5 0
-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
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2
-gamma 5 -0.04
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
-gamma 5.0 -0.04
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
NO3- = NO3-
-gamma 3 0
-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+
-gamma 2.5 0
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 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
H3BO3 = H3BO3
-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
-dw 1.46e-9 -36 4.352
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
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
@ -203,21 +199,21 @@ Mtg = Mtg # CH4
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9
Ntg = Ntg # N2
-Vm 7 # Pray et al., 1952, IEC 44 1146
-Vm 7 # Pray et al., 1952, IEC 44, 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 2.1e-9
# aqueous species
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-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
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08
-delta_h 134.79 kcal
-log_k -86.06; -delta_h 138.43 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
-dw 2.35e-9
2 H+ + 2 e- = H2
@ -308,7 +304,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
# -delta_h -187.055 kcal
# -gamma 2.5 0
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 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
AmmH+ = Amm + H+
#NH4+ = NH3 + H+
@ -316,15 +312,15 @@ AmmH+ = Amm + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 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
AmmH+ + SO4-2 = AmmHSO4-
#NH4+ + SO4-2 = NH4SO4-
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-dw 0.9e-9 100 2.1 2 0
-gamma 3.64 -4.75e-2
-log_k 1.276; -delta_h -3.24 kcal
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
-dw 1.56e-9 498 25 0.5 0.684
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -376,13 +372,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044
-gamma 6 0
-Vm 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
Ca+2 + SO4-2 = CaSO4
-log_k 2.25
-delta_h 1.325 kcal
-dw 4.71e-10
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
-gamma 0 4.45e-2
-log_k 2.14; -delta_h 24.4
-analytical_expression 1.478 8.29e-3 -538.2
-vm 2.7 2 2 -3.7
-dw 4.71e-9
Ca+2 + HSO4- = CaHSO4+
-log_k 1.08
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
-dw 4.78e-10
Mg+2 + SO4-2 = MgSO4
-gamma 0 0.2
-log_k 2.42; -delta_h 19 kJ
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 8.65 -10.21 29.58 -18.6 1.061
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
-gamma 0 0.20
-log_k 2.42; -delta_h 19.0
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 11.92 -27.758 29.752 -10.302 -0.1
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
-dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047
-log_k 0.52; -delta_h -13.6 kJ
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
-dw 0.845e-9 -200 8 0 0.965
-log_k 0.52; -delta_h -13.6
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
-dw 1.11e-9 -500 3.5 0.5 0.731
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.1 kcal
@ -457,12 +454,19 @@ Na+ + HCO3- = NaHCO3
-viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10
Na+ + SO4-2 = NaSO4-
-gamma 5.5 0
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
-dw 1.13e-9 -23 8.5 0.392 0.521
-gamma 3.5 0.1072
-log_k 0.94; -delta_h 8.23
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
-dw 4e-10 -200 3.5 0.5 0.5
2 Na+ + SO4-2 = Na2SO4
-gamma 0 8.85e-2
-log_k -2.37; -delta_h 82
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
-Vm 9.405 -15.5 25 8.4 0.25
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
-dw 0.8e-9
Na+ + HPO4-2 = NaHPO4-
-log_k 0.29
-gamma 5.4 0
@ -477,11 +481,11 @@ K+ + HCO3- = KHCO3
-viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4-
-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
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
-dw 0.9e-9 63 8.48 0 1.8
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
-dw 1.22e-9 100 25 0.5 2.5
K+ + HPO4-2 = KHPO4-
-log_k 0.29
-gamma 5.4 0
@ -501,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
Fe+2 + HCO3- = FeHCO3+
-log_k 2
Fe+2 + SO4-2 = FeSO4
-log_k 2.25
-delta_h 3.23 kcal
-Vm -13 0 123
-log_k 2.25; -delta_h 3.23 kcal
-Vm 5.8 6.5 3.7 -3 -0.09
Fe+2 + HSO4- = FeHSO4+
-log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2
@ -605,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
-log_k 1.95
-gamma 5 0
Mn+2 + SO4-2 = MnSO4
-log_k 2.25
-delta_h 3.37 kcal
-Vm -1.31 -1.83 62.3 -2.7
-gamma 0 -0.098
-log_k 1.408; -delta_h 21.55
-Vm 1.88 6.5 10 -3 0.1
Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6
-delta_h -0.396 kcal
@ -700,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
-delta_h 5.56 kcal
-analytic -3.0938 0.013669
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+
-log_k -13.29
-gamma 5 0
@ -819,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1
Zn+2 + SO4-2 = ZnSO4
-log_k 2.37
-delta_h 1.36 kcal
-Vm 2.51 0 18.8
-gamma 0 0.1
-log_k 2.26; -delta_h 16.15
-Vm 0.409 6.5 2 -3 0
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-log_k 3.28
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
-gamma 0.59 0.1
-log_k 1.15; -delta_h 17.52
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
Zn+2 + Br- = ZnBr+
-log_k -0.58
Zn+2 + 2 Br- = ZnBr2
@ -870,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
Cd+2 + HCO3- = CdHCO3+
-log_k 1.5
Cd+2 + SO4-2 = CdSO4
-log_k 2.46
-delta_h 1.08 kcal
-Vm 10.4 0 57.9
-gamma 0 0.1
-log_k 1.016; -delta_h 6.84
-Vm 2.11 6.5 10 -3 0.1
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-log_k 3.5
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
-gamma 5.201 -0.1
-log_k 2.688; -delta_h 0.19
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
Cd+2 + Br- = CdBr+
-log_k 2.17
-delta_h -0.81 kcal
@ -995,29 +1001,24 @@ Witherite
-Vm 46
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58
-delta_h -0.109 kcal
-analytic 68.2401 0 -3221.51 -25.0627
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
-log_k -4.55; -delta_h -6.70
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9
Anhydrite
CaSO4 = Ca+2 + SO4-2
-log_k -4.36
-delta_h -1.71 kcal
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
log_k -4.25; -delta_h -22.4
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-Vm 46.1 # 136.14 / 2.95
Celestite
SrSO4 = Sr+2 + SO4-2
-log_k -6.63
-delta_h -4.037 kcal
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
-Vm 46.4
Barite
BaSO4 = Ba+2 + SO4-2
-log_k -9.97
-delta_h 6.35 kcal
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
-log_k -9.89; -delta_h 11.82
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
-Vm 52.9
Arcanite
K2SO4 = SO4-2 + 2 K+
@ -1027,12 +1028,14 @@ Arcanite
-Vm 65.5
Mirabilite
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
Thenardite
Na2SO4 = 2 Na+ + SO4-2
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
-Vm 52.9
-log_k 0.65; -delta_h -23.1
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
Vm 52.9
Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
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
200 SAVE moles * SOLN_VOL
-end
END
# =============================================================================================
#(a) means amorphous. (d) means disordered, or less crystalline.
@ -1947,17 +1949,17 @@ END
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# a0 = -gamma x for cations, = 0 for anions (or fitted).
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# =============================================================================================
# 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)
# Parameters are for calculating the B and D terms:
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.

1
database/CMakeLists.txt
View File

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

2
database/Kinec.v2.dat
View File

@ -1,4 +1,4 @@
# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO.
# Kinec.v2.dat - last edited April 18, 2024 by MA and EHO.
#
# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
# and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation).

2
database/Kinec_v3.dat
View File

@ -1,4 +1,4 @@
# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO.
# Kinec_v3.dat - last edited July 23, 2024 by MA and EHO.
#
# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
# and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*).

1
database/Makefile.am
View File

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

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

@ -24,7 +24,7 @@ SOLUTION_MASTER_SPECIES
#
# 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
#
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
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Tipping_Hurley.dat"
# $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $
# Revised arsenic data from Archer and Nordstrom (2002)
SOLUTION_MASTER_SPECIES
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
Alkalinity CO3-2 1 50.05 50.05
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Br Br- 0 79.904 79.904
C CO3-2 2 61.0173 12.0111
C(+4) CO3-2 2 61.0173
C(-4) CH4 0 16.042
Ca Ca+2 0 40.08 40.08
Cd Cd+2 0 112.4 112.4
Cl Cl- 0 35.453 35.453
Cs Cs+ 0 132.905 132.905
Cu Cu+2 0 63.546 63.546
Cu(+1) Cu+1 0 63.546
Cu(+2) Cu+2 0 63.546
E e- 1 0 0
F F- 0 18.9984 18.9984
Fe Fe+2 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Fulvate Fulvate-2 0 650 650
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
Humate Humate-2 0 2000 2000
I I- 0 126.9044 126.9044
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+2 0 54.938 54.938
Mn(2) Mn+2 0 54.938
Mn(3) Mn+3 0 54.938
Mn(6) MnO4-2 0 54.938
Mn(7) MnO4- 0 54.938
N NO3- 0 14.0067 14.0067
N(-3) NH4+ 0 14.0067
N(0) N2 0 14.0067
N(+3) NO2- 0 14.0067
N(+5) NO3- 0 14.0067
Na Na+ 0 22.9898 22.9898
Ni Ni+2 0 58.71 58.71
O H2O 0 16 16
O(-2) H2O 0 18.016
O(0) O2 0 16
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.47 85.47
S SO4-2 0 96.0616 32.064
S(-2) H2S 0 32.064
S(6) SO4-2 0 96.0616
Se SeO4-2 0 78.96 78.96
Se(-2) HSe- 0 78.96
Se(4) SeO3-2 0 78.96
Se(6) SeO4-2 0 78.96
Si H4SiO4 0 60.0843 28.0843
Sr Sr+2 0 87.62 87.62
Zn Zn+2 0 65.37 65.37
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029 238.029
U(4) U+4 0 238.029 238.029
U(5) UO2+ 0 238.029 238.029
U(6) UO2+2 0 238.029 238.029
Ag Ag+ 0.0 107.868 107.868
Al Al+3 0.0 26.9815 26.9815
Alkalinity CO3-2 1.0 50.05 50.05
As H3AsO4 -1.0 74.9216 74.9216
As(+3) H3AsO3 0.0 74.9216 74.9216
As(+5) H3AsO4 -1.0 74.9216
B H3BO3 0.0 10.81 10.81
Ba Ba+2 0.0 137.34 137.34
Br Br- 0.0 79.904 79.904
C CO3-2 2.0 61.0173 12.0111
C(+4) CO3-2 2.0 61.0173
C(-4) CH4 0.0 16.042
Ca Ca+2 0.0 40.08 40.08
Cd Cd+2 0.0 112.4 112.4
Cl Cl- 0.0 35.453 35.453
Cs Cs+ 0.0 132.905 132.905
Cu Cu+2 0.0 63.546 63.546
Cu(+1) Cu+1 0.0 63.546
Cu(+2) Cu+2 0.0 63.546
E e- 0.0 0.0 0.0
F F- 0.0 18.9984 18.9984
Fe Fe+2 0.0 55.847 55.847
Fe(+2) Fe+2 0.0 55.847
Fe(+3) Fe+3 -2.0 55.847
Fulvate Fulvate-2 0.0 650. 650.
H H+ -1. 1.008 1.008
H(0) H2 0.0 1.008
H(1) H+ -1. 1.008
Humate Humate-2 0.0 2000. 2000.
I I- 0.0 126.9044 126.9044
K K+ 0.0 39.102 39.102
Li Li+ 0.0 6.939 6.939
Mg Mg+2 0.0 24.312 24.312
Mn Mn+2 0.0 54.938 54.938
Mn(2) Mn+2 0.0 54.938
Mn(3) Mn+3 0.0 54.938
Mn(6) MnO4-2 0.0 54.938
Mn(7) MnO4- 0.0 54.938
N NO3- 0.0 14.0067 14.0067
N(-3) NH4+ 0.0 14.0067
N(0) N2 0.0 14.0067
N(+3) NO2- 0.0 14.0067
N(+5) NO3- 0.0 14.0067
Na Na+ 0.0 22.9898 22.9898
Ni Ni+2 0.0 58.71 58.71
O H2O 0.0 16.00 16.00
O(-2) H2O 0.0 18.016
O(0) O2 0.0 16.00
P PO4-3 2.0 30.9738 30.9738
Pb Pb+2 0.0 207.19 207.19
Rb Rb+ 0.0 85.47 85.47
S SO4-2 0.0 96.0616 32.064
S(-2) H2S 0.0 32.064
S(6) SO4-2 0.0 96.0616
Se SeO4-2 0.0 78.96 78.96
Se(-2) HSe- 0.0 78.96
Se(4) SeO3-2 0.0 78.96
Se(6) SeO4-2 0.0 78.96
Si H4SiO4 0.0 60.0843 28.0843
Sr Sr+2 0.0 87.62 87.62
Zn Zn+2 0.0 65.37 65.37
U UO2+2 0.0 238.0290 238.0290
U(3) U+3 0.0 238.0290 238.0290
U(4) U+4 0.0 238.0290 238.0290
U(5) UO2+ 0.0 238.0290 238.0290
U(6) UO2+2 0.0 238.0290 238.0290
SOLUTION_SPECIES

78
database/iso.dat
View File

@ -3,38 +3,38 @@
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat"
SOLUTION_MASTER_SPECIES
E e- 1 0 0
H H3O+ -1 H 1.008
H(0) H2 0 H
H(1) H3O+ -1 H
O H2O 0 O 16
O(0) O2 0 O
O(-2) H2O 0 O
Ca Ca+2 0 Ca 40.08
Mg Mg+2 0 Mg 24.312
Na Na+ 0 Na 22.9898
K K+ 0 K 39.102
Fe Fe+2 0 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2 Fe
Al Al+3 0 Al 26.9815
Si H4SiO4 0 SiO2 28.0843
Cl Cl- 0 Cl 35.453
C CO2 0 HCO3 12.0111
C(4) CO2 0 HCO3
C(-4) CH4 0 CH4
S SO4-2 0 S 31.972
S(6) SO4-2 0 SO4
S(-2) HS- 1 S
N NO3- 0 N 14.0067
N(+5) NO3- 0 N
N(+3) NO2- 0 N
N(0) N2 0 N
N(-3) NH4+ 0 N
P PO4-3 2 P 30.9738
F F- 0 F 18.9984
Br Br- 0 Br 79.904
Alkalinity CO2 0 50.05 50.05
E e- 1 0 0
H H3O+ -1 H 1.008
H(0) H2 0 H
H(1) H3O+ -1 H
O H2O 0 O 16
O(0) O2 0 O
O(-2) H2O 0 O
Ca Ca+2 0 Ca 40.08
Mg Mg+2 0 Mg 24.312
Na Na+ 0 Na 22.9898
K K+ 0 K 39.102
Fe Fe+2 0 Fe 55.847
Fe(+2) Fe+2 0 Fe
Fe(+3) Fe+3 -2 Fe
Al Al+3 0 Al 26.9815
Si H4SiO4 0 SiO2 28.0843
Cl Cl- 0 Cl 35.453
C CO2 0 HCO3 12.0111
C(4) CO2 0 HCO3
C(-4) CH4 0 CH4
S SO4-2 0 S 31.972
S(6) SO4-2 0 SO4
S(-2) HS- 1 S
N NO3- 0 N 14.0067
N(+5) NO3- 0 N
N(+3) NO2- 0 N
N(0) N2 0 N
N(-3) NH4+ 0 N
P PO4-3 2 P 30.9738
F F- 0 F 18.9984
Br Br- 0 Br 79.904
Alkalinity CO2 0 50.05 50.05
SOLUTION_SPECIES
H3O+ = H3O+
@ -639,11 +639,11 @@ CO2(g)
O2(g)
O2 = O2
# log_k -2.960
# delta_h -1.844 kcal
# log K from llnl.dat Dec 8, 2010
log_k -2.8983
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
# log_k -2.960
# delta_h -1.844 kcal
# log K from llnl.dat Dec 8, 2010
log_k -2.8983
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
H2(g)
H2 = H2
@ -1122,8 +1122,8 @@ ISOTOPE_ALPHAS
# N2(aq)
Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3-
# NH3(aq)
Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l)
Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3-
# NH4+
Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l)

11074
database/llnl.dat
View File

File diff suppressed because it is too large Load Diff

244
database/minteq.dat
View File

@ -7,125 +7,125 @@ SOLUTION_MASTER_SPECIES
#######################################################
# essential definitions
#######################################################
Alkalinity CO3-2 2 61.0173 61.0173
E e- 1 0 0
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
O H2O 0 16 16
O(-2) H2O 0 16 16
O(0) O2 0 16 16
Alkalinity CO3-2 2 61.0173 61.0173
E e- 1 0 0
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
O H2O 0 16 16
O(-2) H2O 0 16 16
O(0) O2 0 16 16
#######################################################
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Be Be+2 0 9.0122 9.0122
Br Br- 0 79.904 79.904
C CO3-2 2 61.0173 12.0111
C(+4) CO3-2 2 61.0173
#C(-4) CH4 0.0 16.042
Cyanide Cyanide- 0 26.018 26.018
Cyanate Cyanate- 0 42.017 42.017
#DOM DOM-2.8 0 0 0
#ClIG2 ClIG2 0 0 0
Ca Ca+2 0 40.08 40.08
Cd Cd+2 0 112.399 112.399
Cl Cl- 0 35.453 35.453
Cr CrO4-2 1 51.996 51.996
Cr(2) Cr+2 0 51.996
Cr(3) Cr(OH)2+ 1 51.996
Cr(6) CrO4-2 1 51.996
Cu Cu+2 0 63.546 63.546
Cu(1) Cu+ 0 63.546
Cu(2) Cu+2 0 63.546
F F- 0 18.9984 18.9984
Fe Fe+3 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Hg Hg(OH)2 0 200.59 200.59
Hg(2) Hg(OH)2 0 200.59
Hg(1) Hg2+2 0 200.59
Hg(0) Hg 0 200.59
I I- 0 126.904 126.904
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+3 0 54.938 54.938
Mn(2) Mn+2 0 54.938
Mn(3) Mn+3 0 54.938
Mn(6) MnO4-2 0 54.938
Mn(7) MnO4- 0 54.938
N NO3- 0 14.0067 14.0067
N(-3) NH4+ 0 14.0067
#N(0) N2 0.0 14.0067
N(+3) NO2- 0 14.0067
N(+5) NO3- 0 14.0067
Na Na+ 0 22.9898 22.9898
Ni Ni+2 0 58.71 58.71
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.4699 85.4699
S SO4-2 0 96.0616 32.064
S(-2) HS- 1 32.064
S(6) SO4-2 0 96.0616
Sb Sb(OH)6- 0 Sb 121.75
Sb(3) Sb(OH)3 0 Sb
Sb(5) Sb(OH)6- 0 Sb
Se SeO4-2 0 78.96 78.96
Se(-2) HSe- 0 78.96
Se(4) SeO3-2 0 78.96
Se(6) SeO4-2 0 78.96
Si H4SiO4 0 96.1155 28.0843
Sr Sr+2 0 87.62 87.62
Tl Tl(OH)3 0 204.37 204.37
Tl(1) Tl+ 0 204.37
Tl(3) Tl(OH)3 0 204.37
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029
U(4) U+4 0 238.029
U(5) UO2+ 0 238.029
U(6) UO2+2 0 238.029
V VO2+ -2 50.94 50.94
V(2) V+2 0 50.94
V(3) V+3 -3 50.94
V(4) VO+2 0 50.94
V(5) VO2+ -2 50.94
Zn Zn+2 0 65.37 65.37
Benzoate Benzoate- 0 121.12 121.12
Para_acetate Para_acetate- 1 134.14 134.14
Isophthalate Isophthalate-2 1 164.12 164.12
Diethylamine Diethylamine 0 73 73
Nbutylamine Nbutylamine 1 73 73
Methylamine Methylamine 1 31.018 31.018
Dimethylamine Dimethylamine 1 45.028 45.028
Tributylphosphate Tributylphosphate 0 265.97 265.97
Hexylamine Hexylamine 1 101 101
Ethylenediamine Ethylenediamine 2 60.12 60.12
Npropylamine Npropylamine 1 59.04 59.04
Isopropylamine Isopropylamine 1 59.04 59.04
Trimethylamine Trimethylamine 1 59.04 59.04
Citrate Citrate-3 2 189.06 189.06
Nta Nta-3 1 188.06 188.06
Edta Edta-4 2 276 276
Propanoate Propanoate- 1 73.032 73.032
Butanoate Butanoate- 0 87.043 87.043
Isobutyrate Isobutyrate- 1 87.043 87.043
Two_methylpyridine Two_methylpyridine 1 94 94
Three_methylpyridine Three_methylpyridine 1 94 94
Four_methylpyridine Four_methylpyridine 1 94 94
Formate Formate- 0 45.02 45.02
Isovalerate Isovalerate- 1 101.13 101.13
Valerate Valerate- 1 101.13 101.13
Acetate Acetate- 1 59.05 59.05
Tartrate Tartrate-2 0 148.09 148.09
Glycine Glycine- 1 74.07 74.07
Salicylate Salicylate-2 1 136.12 136.12
Glutamate Glutamate-2 1 145.13 145.13
Phthalate Phthalate-2 1 164.13 164.13
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Be Be+2 0 9.0122 9.0122
Br Br- 0 79.904 79.904
C CO3-2 2 61.0173 12.0111
C(+4) CO3-2 2 61.0173
#C(-4) CH4 0.0 16.042
Cyanide Cyanide- 0 26.018 26.018
Cyanate Cyanate- 0 42.017 42.017
#DOM DOM-2.8 0 0 0
#ClIG2 ClIG2 0 0 0
Ca Ca+2 0 40.08 40.08
Cd Cd+2 0 112.399 112.399
Cl Cl- 0 35.453 35.453
Cr CrO4-2 1 51.996 51.996
Cr(2) Cr+2 0 51.996
Cr(3) Cr(OH)2+ 1 51.996
Cr(6) CrO4-2 1 51.996
Cu Cu+2 0 63.546 63.546
Cu(1) Cu+ 0 63.546
Cu(2) Cu+2 0 63.546
F F- 0 18.9984 18.9984
Fe Fe+3 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Hg Hg(OH)2 0 200.59 200.59
Hg(2) Hg(OH)2 0 200.59
Hg(1) Hg2+2 0 200.59
Hg(0) Hg 0 200.59
I I- 0 126.904 126.904
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+3 0 54.938 54.938
Mn(2) Mn+2 0 54.938
Mn(3) Mn+3 0 54.938
Mn(6) MnO4-2 0 54.938
Mn(7) MnO4- 0 54.938
N NO3- 0 14.0067 14.0067
N(-3) NH4+ 0 14.0067
#N(0) N2 0.0 14.0067
N(+3) NO2- 0 14.0067
N(+5) NO3- 0 14.0067
Na Na+ 0 22.9898 22.9898
Ni Ni+2 0 58.71 58.71
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.4699 85.4699
S SO4-2 0 96.0616 32.064
S(-2) HS- 1 32.064
S(6) SO4-2 0 96.0616
Sb Sb(OH)6- 0 Sb 121.75
Sb(3) Sb(OH)3 0 Sb
Sb(5) Sb(OH)6- 0 Sb
Se SeO4-2 0 78.96 78.96
Se(-2) HSe- 0 78.96
Se(4) SeO3-2 0 78.96
Se(6) SeO4-2 0 78.96
Si H4SiO4 0 96.1155 28.0843
Sr Sr+2 0 87.62 87.62
Tl Tl(OH)3 0 204.37 204.37
Tl(1) Tl+ 0 204.37
Tl(3) Tl(OH)3 0 204.37
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029
U(4) U+4 0 238.029
U(5) UO2+ 0 238.029
U(6) UO2+2 0 238.029
V VO2+ -2 50.94 50.94
V(2) V+2 0 50.94
V(3) V+3 -3 50.94
V(4) VO+2 0 50.94
V(5) VO2+ -2 50.94
Zn Zn+2 0 65.37 65.37
Benzoate Benzoate- 0 121.12 121.12
Para_acetate Para_acetate- 1 134.14 134.14
Isophthalate Isophthalate-2 1 164.12 164.12
Diethylamine Diethylamine 0 73 73
Nbutylamine Nbutylamine 1 73 73
Methylamine Methylamine 1 31.018 31.018
Dimethylamine Dimethylamine 1 45.028 45.028
Tributylphosphate Tributylphosphate 0 265.97 265.97
Hexylamine Hexylamine 1 101 101
Ethylenediamine Ethylenediamine 2 60.12 60.12
Npropylamine Npropylamine 1 59.04 59.04
Isopropylamine Isopropylamine 1 59.04 59.04
Trimethylamine Trimethylamine 1 59.04 59.04
Citrate Citrate-3 2 189.06 189.06
Nta Nta-3 1 188.06 188.06
Edta Edta-4 2 276 276
Propanoate Propanoate- 1 73.032 73.032
Butanoate Butanoate- 0 87.043 87.043
Isobutyrate Isobutyrate- 1 87.043 87.043
Two_methylpyridine Two_methylpyridine 1 94 94
Three_methylpyridine Three_methylpyridine 1 94 94
Four_methylpyridine Four_methylpyridine 1 94 94
Formate Formate- 0 45.02 45.02
Isovalerate Isovalerate- 1 101.13 101.13
Valerate Valerate- 1 101.13 101.13
Acetate Acetate- 1 59.05 59.05
Tartrate Tartrate-2 0 148.09 148.09
Glycine Glycine- 1 74.07 74.07
Salicylate Salicylate-2 1 136.12 136.12
Glutamate Glutamate-2 1 145.13 145.13
Phthalate Phthalate-2 1 164.13 164.13
SOLUTION_SPECIES
#######################################################
# essential definitions
@ -3691,12 +3691,12 @@ Greigite
delta_h -0 kcal
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
# # Log K gives too small a solubility < 10 mmol/L
# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
# # Log K gives too small a solubility < 10 mmol/L
# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
# log_k -4.848
# delta_h 0.261 kcal
log_k -4.61
delta_h 1 kJ
log_k -4.61
delta_h 1 kJ
Halite
NaCl = Na+ + Cl-

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database/minteq.v4.dat
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database/phreeqc.dat
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@ -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
# 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.
# Details are given at the end of this file.
@ -70,7 +70,7 @@ H+ = H+
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, 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+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
@ -80,7 +80,7 @@ H+ = H+
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e-
H2O = H2O
-dw 2.299e-9 -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
Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@ -111,9 +111,9 @@ Ca+2 = Ca+2
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-gamma 5.26 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2
-gamma 5 0
-gamma 4 0.153 # Barite solubility
@ -147,19 +147,19 @@ CO3-2 = CO3-2
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2
-gamma 5 -0.04
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
-gamma 5.0 -0.04
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
NO3- = NO3-
-gamma 3 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
-dw 1.9e-9 104 1.11
# AmmH+ = AmmH+
#AmmH+ = AmmH+
# -gamma 2.5 0
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 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
H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
@ -174,7 +174,7 @@ F- = F-
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
-dw 1.46e-9 -36 4.352
Br- = Br-
-gamma 3 0
-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
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
@ -203,21 +203,21 @@ Mtg = Mtg # CH4
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9
Ntg = Ntg # N2
-Vm 7 # Pray et al., 1952, IEC 44 1146
-Vm 7 # Pray et al., 1952, IEC 44, 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
H2Sg = H2Sg # H2S
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 2.1e-9
# aqueous species
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-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
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08
-delta_h 134.79 kcal
-log_k -86.06; -delta_h 138.43 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
-dw 2.35e-9
2 H+ + 2 e- = H2
@ -304,11 +304,11 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
-Vm 7 # Pray et al., 1952, IEC 44 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-log_k 119.077
-delta_h -187.055 kcal
-log_k 119.077
-delta_h -187.055 kcal
-gamma 2.5 0
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 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
#AmmH+ = Amm + H+
NH4+ = NH3 + H+
@ -316,15 +316,15 @@ NH4+ = NH3 + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 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
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-dw 0.9e-9 100 2.1 2 0
-gamma 3.64 -4.75e-2
-log_k 1.276; -delta_h -3.24 kcal
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
-dw 1.56e-9 498 25 0.5 0.684
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -376,13 +376,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044
-gamma 6 0
-Vm 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
Ca+2 + SO4-2 = CaSO4
-log_k 2.25
-delta_h 1.325 kcal
-dw 4.71e-10
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
-gamma 0 4.45e-2
-log_k 2.14; -delta_h 24.4
-analytical_expression 1.478 8.29e-3 -538.2
-vm 2.7 2 2 -3.7
-dw 4.71e-9
Ca+2 + HSO4- = CaHSO4+
-log_k 1.08
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
-dw 4.78e-10
Mg+2 + SO4-2 = MgSO4
-gamma 0 0.2
-log_k 2.42; -delta_h 19 kJ
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 8.65 -10.21 29.58 -18.6 1.061
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
-gamma 0 0.20
-log_k 2.42; -delta_h 19.0
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 11.92 -27.758 29.752 -10.302 -0.1
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
-dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047
-log_k 0.52; -delta_h -13.6 kJ
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
-dw 0.845e-9 -200 8 0 0.965
-log_k 0.52; -delta_h -13.6
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
-dw 1.11e-9 -500 3.5 0.5 0.731
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.1 kcal
@ -457,12 +458,19 @@ Na+ + HCO3- = NaHCO3
-viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10
Na+ + SO4-2 = NaSO4-
-gamma 5.5 0
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
-dw 1.13e-9 -23 8.5 0.392 0.521
-gamma 3.5 0.1072
-log_k 0.94; -delta_h 8.23
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
-dw 4e-10 -200 3.5 0.5 0.5
2 Na+ + SO4-2 = Na2SO4
-gamma 0 8.85e-2
-log_k -2.37; -delta_h 82
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
-Vm 9.405 -15.5 25 8.4 0.25
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
-dw 0.8e-9
Na+ + HPO4-2 = NaHPO4-
-log_k 0.29
-gamma 5.4 0
@ -477,11 +485,11 @@ K+ + HCO3- = KHCO3
-viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4-
-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
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
-dw 0.9e-9 63 8.48 0 1.8
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
-dw 1.22e-9 100 25 0.5 2.5
K+ + HPO4-2 = KHPO4-
-log_k 0.29
-gamma 5.4 0
@ -501,9 +509,8 @@ Fe+2 + CO3-2 = FeCO3
Fe+2 + HCO3- = FeHCO3+
-log_k 2
Fe+2 + SO4-2 = FeSO4
-log_k 2.25
-delta_h 3.23 kcal
-Vm -13 0 123
-log_k 2.25; -delta_h 3.23 kcal
-Vm 5.8 6.5 3.7 -3 -0.09
Fe+2 + HSO4- = FeHSO4+
-log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2
@ -605,9 +612,9 @@ Mn+2 + HCO3- = MnHCO3+
-log_k 1.95
-gamma 5 0
Mn+2 + SO4-2 = MnSO4
-log_k 2.25
-delta_h 3.37 kcal
-Vm -1.31 -1.83 62.3 -2.7
-gamma 0 -0.098
-log_k 1.408; -delta_h 21.55
-Vm 1.88 6.5 10 -3 0.1
Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6
-delta_h -0.396 kcal
@ -700,7 +707,8 @@ Ba+2 + HCO3- = BaHCO3+
-delta_h 5.56 kcal
-analytic -3.0938 0.013669
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+
-log_k -13.29
-gamma 5 0
@ -819,12 +827,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1
Zn+2 + SO4-2 = ZnSO4
-log_k 2.37
-delta_h 1.36 kcal
-Vm 2.51 0 18.8
-gamma 0 0.1
-log_k 2.26; -delta_h 16.15
-Vm 0.409 6.5 2 -3 0
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-log_k 3.28
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
-gamma 0.59 0.1
-log_k 1.15; -delta_h 17.52
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
Zn+2 + Br- = ZnBr+
-log_k -0.58
Zn+2 + 2 Br- = ZnBr2
@ -870,12 +879,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
Cd+2 + HCO3- = CdHCO3+
-log_k 1.5
Cd+2 + SO4-2 = CdSO4
-log_k 2.46
-delta_h 1.08 kcal
-Vm 10.4 0 57.9
-gamma 0 0.1
-log_k 1.016; -delta_h 6.84
-Vm 2.11 6.5 10 -3 0.1
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-log_k 3.5
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
-gamma 5.201 -0.1
-log_k 2.688; -delta_h 0.19
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
Cd+2 + Br- = CdBr+
-log_k 2.17
-delta_h -0.81 kcal
@ -995,29 +1005,24 @@ Witherite
-Vm 46
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58
-delta_h -0.109 kcal
-analytic 68.2401 0 -3221.51 -25.0627
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
-log_k -4.55; -delta_h -6.70
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9
Anhydrite
CaSO4 = Ca+2 + SO4-2
-log_k -4.36
-delta_h -1.71 kcal
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
log_k -4.25; -delta_h -22.4
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-Vm 46.1 # 136.14 / 2.95
Celestite
SrSO4 = Sr+2 + SO4-2
-log_k -6.63
-delta_h -4.037 kcal
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
-Vm 46.4
Barite
BaSO4 = Ba+2 + SO4-2
-log_k -9.97
-delta_h 6.35 kcal
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
-log_k -9.89; -delta_h 11.82
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
-Vm 52.9
Arcanite
K2SO4 = SO4-2 + 2 K+
@ -1027,12 +1032,14 @@ Arcanite
-Vm 65.5
Mirabilite
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
Thenardite
Na2SO4 = 2 Na+ + SO4-2
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
-Vm 52.9
-log_k 0.65; -delta_h -23.1
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
Vm 52.9
Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
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
200 SAVE moles * SOLN_VOL
-end
END
# =============================================================================================
#(a) means amorphous. (d) means disordered, or less crystalline.
@ -1947,17 +1953,17 @@ END
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# a0 = -gamma x for cations, = 0 for anions (or fitted).
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# =============================================================================================
# 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)
# Parameters are for calculating the B and D terms:
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.

195
database/phreeqc_rates.dat
View File

@ -1,10 +1,10 @@
# 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.
# Details are given at the end of this file.
SOLUTION_MASTER_SPECIES
#
#element species alk gfw_formula element_gfw
#element species alk gfw_formula element_gfw
#
H H+ -1 H 1.008
H(0) H2 0 H
@ -40,7 +40,7 @@ N(+5) NO3- 0 N
N(+3) NO2- 0 N
N(0) N2 0 N
N(-3) NH4+ 0 N 14.0067
#Amm AmmH+ 0 AmmH 17.031
#Amm AmmH+ 0 AmmH 17.031
B H3BO3 0 B 10.81
P PO4-3 2 P 30.9738
F F- 0 F 18.9984
@ -66,7 +66,7 @@ H+ = H+
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
# a = DH ion size, 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+)
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
@ -76,7 +76,7 @@ H+ = H+
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e-
H2O = H2O
-dw 2.299e-9 -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
Li+ = Li+
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
@ -107,9 +107,9 @@ Ca+2 = Ca+2
-dw 0.792e-9 34 5.411 0 1.046
Sr+2 = Sr+2
-gamma 5.26 0.121
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2
-gamma 5 0
-gamma 4 0.153 # Barite solubility
@ -143,20 +143,20 @@ CO3-2 = CO3-2
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2
-gamma 5 -0.04
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
-gamma 5.0 -0.04
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
NO3- = NO3-
-gamma 3 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
-dw 1.9e-9 104 1.11
# AmmH+ = AmmH+
# -gamma 2.50
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
#AmmH+ = AmmH+
# -gamma 2.5 0
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
H3BO3 = H3BO3
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
-dw 1.1e-9
@ -170,7 +170,7 @@ F- = F-
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
-dw 1.46e-9 -36 4.352
Br- = Br-
-gamma 3 0
-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
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
-dw 2.09e-9 208 3.5 0 0.5737
@ -206,14 +206,14 @@ H2Sg = H2Sg # H2S
-dw 2.1e-9
# aqueous species
H2O = OH- + H+
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
-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
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
-dw 5.27e-9 478 0.8695
2 H2O = O2 + 4 H+ + 4 e-
-log_k -86.08
-delta_h 134.79 kcal
-log_k -86.06; -delta_h 138.43 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
-dw 2.35e-9
2 H+ + 2 e- = H2
@ -300,11 +300,11 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
-Vm 7 # Pray et al., 1952, IEC 44 1146
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-log_k 119.077
-delta_h -187.055 kcal
-log_k 119.077
-delta_h -187.055 kcal
-gamma 2.5 0
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 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
#AmmH+ = Amm + H+
NH4+ = NH3 + H+
@ -312,15 +312,15 @@ NH4+ = NH3 + H+
-delta_h 12.48 kcal
-analytic 0.6322 -0.001225 -2835.76
-Vm 6.69 2.8 3.58 -2.88 1.43
-viscosity 0.08 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
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-gamma 2.08 -0.0416
-log_k 1.211; -delta_h 8.56 kJ
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
-dw 0.9e-9 100 2.1 2 0
-gamma 3.64 -4.75e-2
-log_k 1.276; -delta_h -3.24 kcal
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
-dw 1.56e-9 498 25 0.5 0.684
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -372,13 +372,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
-log_k 10.91; -delta_h 4.38 kcal
-analytic -6.009 3.377e-2 2044
-gamma 6 0
-Vm 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
Ca+2 + SO4-2 = CaSO4
-log_k 2.25
-delta_h 1.325 kcal
-dw 4.71e-10
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
-gamma 0 4.45e-2
-log_k 2.14; -delta_h 24.4
-analytical_expression 1.478 8.29e-3 -538.2
-vm 2.7 2 2 -3.7
-dw 4.71e-9
Ca+2 + HSO4- = CaHSO4+
-log_k 1.08
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
-dw 4.78e-10
Mg+2 + SO4-2 = MgSO4
-gamma 0 0.2
-log_k 2.42; -delta_h 19 kJ
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 8.65 -10.21 29.58 -18.6 1.061
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
-gamma 0 0.20
-log_k 2.42; -delta_h 19.0
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 11.92 -27.758 29.752 -10.302 -0.1
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
-dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047
-log_k 0.52; -delta_h -13.6 kJ
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
-dw 0.845e-9 -200 8 0 0.965
-log_k 0.52; -delta_h -13.6
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
-dw 1.11e-9 -500 3.5 0.5 0.731
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.1 kcal
@ -453,12 +454,19 @@ Na+ + HCO3- = NaHCO3
-viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10
Na+ + SO4-2 = NaSO4-
-gamma 5.5 0
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
-dw 1.13e-9 -23 8.5 0.392 0.521
-gamma 3.5 0.1072
-log_k 0.94; -delta_h 8.23
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
-dw 4e-10 -200 3.5 0.5 0.5
2 Na+ + SO4-2 = Na2SO4
-gamma 0 8.85e-2
-log_k -2.37; -delta_h 82
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
-Vm 9.405 -15.5 25 8.4 0.25
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
-dw 0.8e-9
Na+ + HPO4-2 = NaHPO4-
-log_k 0.29
-gamma 5.4 0
@ -473,11 +481,11 @@ K+ + HCO3- = KHCO3
-viscosity 0.7 -1.289 9e-2
K+ + SO4-2 = KSO4-
-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
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
-dw 0.9e-9 63 8.48 0 1.8
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
-dw 1.22e-9 100 25 0.5 2.5
K+ + HPO4-2 = KHPO4-
-log_k 0.29
-gamma 5.4 0
@ -497,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
Fe+2 + HCO3- = FeHCO3+
-log_k 2
Fe+2 + SO4-2 = FeSO4
-log_k 2.25
-delta_h 3.23 kcal
-Vm -13 0 123
-log_k 2.25; -delta_h 3.23 kcal
-Vm 5.8 6.5 3.7 -3 -0.09
Fe+2 + HSO4- = FeHSO4+
-log_k 1.08
Fe+2 + 2 HS- = Fe(HS)2
@ -601,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
-log_k 1.95
-gamma 5 0
Mn+2 + SO4-2 = MnSO4
-log_k 2.25
-delta_h 3.37 kcal
-Vm -1.31 -1.83 62.3 -2.7
-gamma 0 -0.098
-log_k 1.408; -delta_h 21.55
-Vm 1.88 6.5 10 -3 0.1
Mn+2 + 2 NO3- = Mn(NO3)2
-log_k 0.6
-delta_h -0.396 kcal
@ -672,7 +679,7 @@ H4SiO4 = H3SiO4- + H+
-delta_h 6.12 kcal
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
-gamma 4 0
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
H4SiO4 = H2SiO4-2 + 2 H+
-log_k -23
-delta_h 17.6 kcal
@ -696,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
-delta_h 5.56 kcal
-analytic -3.0938 0.013669
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+
-log_k -13.29
-gamma 5 0
@ -815,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
Zn+2 + HCO3- = ZnHCO3+
-log_k 2.1
Zn+2 + SO4-2 = ZnSO4
-log_k 2.37
-delta_h 1.36 kcal
-Vm 2.51 0 18.8
-gamma 0 0.1
-log_k 2.26; -delta_h 16.15
-Vm 0.409 6.5 2 -3 0
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
-log_k 3.28
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
-gamma 0.59 0.1
-log_k 1.15; -delta_h 17.52
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
Zn+2 + Br- = ZnBr+
-log_k -0.58
Zn+2 + 2 Br- = ZnBr2
@ -866,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
Cd+2 + HCO3- = CdHCO3+
-log_k 1.5
Cd+2 + SO4-2 = CdSO4
-log_k 2.46
-delta_h 1.08 kcal
-Vm 10.4 0 57.9
-gamma 0 0.1
-log_k 1.016; -delta_h 6.84
-Vm 2.11 6.5 10 -3 0.1
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
-log_k 3.5
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
-gamma 5.201 -0.1
-log_k 2.688; -delta_h 0.19
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
Cd+2 + Br- = CdBr+
-log_k 2.17
-delta_h -0.81 kcal
@ -991,29 +1001,24 @@ Witherite
-Vm 46
Gypsum
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
-log_k -4.58
-delta_h -0.109 kcal
-analytic 68.2401 0 -3221.51 -25.0627
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
-log_k -4.55; -delta_h -6.70
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
-Vm 73.9
Anhydrite
CaSO4 = Ca+2 + SO4-2
-log_k -4.36
-delta_h -1.71 kcal
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
log_k -4.25; -delta_h -22.4
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
-Vm 46.1 # 136.14 / 2.95
Celestite
SrSO4 = Sr+2 + SO4-2
-log_k -6.63
-delta_h -4.037 kcal
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
-Vm 46.4
Barite
BaSO4 = Ba+2 + SO4-2
-log_k -9.97
-delta_h 6.35 kcal
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
-log_k -9.89; -delta_h 11.82
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
-Vm 52.9
Arcanite
K2SO4 = SO4-2 + 2 K+
@ -1023,12 +1028,14 @@ Arcanite
-Vm 65.5
Mirabilite
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
Thenardite
Na2SO4 = 2 Na+ + SO4-2
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
-Vm 52.9
-log_k 0.65; -delta_h -23.1
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
Vm 52.9
Epsomite
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
log_k -1.74; -delta_h 10.57 kJ
@ -1240,7 +1247,7 @@ CH4(g)
#Amm(g)
# Amm = Amm
NH3(g)
NH3 = NH3
NH3 = NH3
-log_k 1.7966
-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
-T_c 405.6; -P_c 111.3; -Omega 0.25
@ -3133,17 +3140,17 @@ Wollastonite -6.97 700 56 0.4 0 0
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1.
# a0 = -gamma x for cations, = 0 for anions (or fitted).
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
# =============================================================================================
# 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)
# Parameters are for calculating the B and D terms:
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 4.

26
database/pitzer.dat
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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
# Created 22 May 2024 19:49:25
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat
# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
# pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
# diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
# 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
-dw 0.705e-9 -4 5.569 0 1.047
Ca+2 = Ca+2
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # 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
-dw 0.792e-9 34 5.411 0 1.046
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
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
Ba+2 = Ba+2
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
@ -217,11 +213,11 @@ Anthophyllite
log_k 66.8
-delta_H -483 kJ/mol
Vm 269
Antigorite
Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
log_k 477.19
-delta_H -3364 kJ/mol
Vm 1745
# Antigorite
# Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
# log_k 477.19 # seawater is impossibly supersaturated
# -delta_H -3364 kJ/mol
# Vm 1745
Aragonite
CaCO3 = CO3-2 + Ca+2
log_k -8.336
@ -1030,7 +1026,7 @@ END
# # b0 b1 b2 d1 d2 d3 tan
# z_i is absolute charge number, m_i is molality of i
# B_i = b0 + b1 exp(-b2 * tc)
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
# D_i = d1 * exp(-d2 tc)
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
# For details, consult ref. 5.

269
database/sit.dat
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@ -6,153 +6,153 @@ SOLUTION_SPECIES
# Name : ThermoChimie project
# Database date: 22/08/2023 0:00:00
# Generated by XCheck Tool v5.2.0
# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html
# Redox states modified by David Parkhurst May 18, 2024
# GFW of S(6) and Si modified by David Parkhurst May 18, 2024
SOLUTION_MASTER_SPECIES
#element species alk gfw_formula element_gfw
E e- 1 0 0
# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436
Adipate Adipate-2 1 Adipate 144.0700
Acetate Acetate- 1 Acetate 59.0100
Ag Ag+ -2 Ag 107.8682
Al Al+3 0 Al 26.9815
Am Am+3 0 Am 243.0000
Am(+3) Am+3 0 Am 243.0000
Am(+2) Am+2 0 Am 243.0000
Am(+4) Am+4 0 Am 243.0000
Am(+5) AmO2+ 0 Am 243.0000
Am(+6) AmO2+2 0 Am 243.0000
As AsO4-3 2 As 74.9216
As(+5) AsO4-3 2 As 74.9216
As(+3) H3(AsO3) 0 As 74.9216
B B(OH)4- 1 B 10.8110
Ba Ba+2 0 Ba 137.3270
Be Be+2 0 Be 9.0122
Br Br- 0 Br 79.9040
C CO3-2 2 C 12.0110
#element species alk gfw_formula element_gfw
E e- 1 0 0
# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436
Adipate Adipate-2 1 Adipate 144.0700
Acetate Acetate- 1 Acetate 59.0100
Ag Ag+ -2 Ag 107.8682
Al Al+3 0 Al 26.9815
Am Am+3 0 Am 243.0000
Am(+3) Am+3 0 Am 243.0000
Am(+2) Am+2 0 Am 243.0000
Am(+4) Am+4 0 Am 243.0000
Am(+5) AmO2+ 0 Am 243.0000
Am(+6) AmO2+2 0 Am 243.0000
As AsO4-3 2 As 74.9216
As(+5) AsO4-3 2 As 74.9216
As(+3) H3(AsO3) 0 As 74.9216
B B(OH)4- 1 B 10.8110
Ba Ba+2 0 Ba 137.3270
Be Be+2 0 Be 9.0122
Br Br- 0 Br 79.9040
C CO3-2 2 C 12.0110
C(2) CO 0 C # DLP
C(+4) CO3-2 2 C 12.0110
C(-4) CH4 0 C 12.0110
Ca Ca+2 0 Ca 40.0780
Cd Cd+2 -1 Cd 112.4110
Cit Cit-3 1 Cit 189.1013
Cl Cl- 0 Cl 35.4527
C(+4) CO3-2 2 C 12.0110
C(-4) CH4 0 C 12.0110
Ca Ca+2 0 Ca 40.0780
Cd Cd+2 -1 Cd 112.4110
Cit Cit-3 1 Cit 189.1013
Cl Cl- 0 Cl 35.4527
Cl(-1) Cl- 0 Cl # DLP
Cl(0) Cl2 0 Cl # DLP
Cl(7) ClO4- 0 Cl # DLP
Cm Cm+3 0 Cm 247.0000
Co Co+2 0 Co 58.9332
Cr CrO4-2 1 Cr 51.9961
Cr(+6) CrO4-2 1 Cr 51.9961
Cr(+2) Cr+2 -1 Cr 51.9961
Cr(+3) Cr+3 2 Cr 51.9961
Cs Cs+ 0 Cs 132.9054
Cu Cu+2 0 Cu 63.5460
Cu(+2) Cu+2 0 Cu 63.5460
Cu(+1) Cu+ -2 Cu 63.5460
Edta Edta-4 2 Edta 288.2134
Eu Eu+3 0 Eu 151.9650
Eu(+3) Eu+3 0 Eu 151.9650
Eu(+2) Eu+2 0 Eu 151.9650
F F- 0 F 18.9984
Fe Fe+2 0 Fe 55.8470
Fe(+2) Fe+2 0 Fe 55.8470
Fe(+3) Fe+3 -2 Fe 55.8470
Glu HGlu- 0 Glu 194.1380
H H+ -1 H 1.0079
H(+1) H+ -1 H 1.0079
H(0) H2 0 H 1.0079
Hf Hf+4 -4 Hf 178.4900
Hg Hg+2 -2 Hg 200.5900
Hg(+2) Hg+2 -2 Hg 200.5900
Hg(+1) Hg2+2 0 Hg 200.5900
Ho Ho+3 0 Ho 164.9303
I I- 0 I 126.9045
I(-1) I- 0 I 126.9045
I(1) IO- 0 I # DLP
I(+5) IO3- 0 I 126.9045
Cm Cm+3 0 Cm 247.0000
Co Co+2 0 Co 58.9332
Cr CrO4-2 1 Cr 51.9961
Cr(+6) CrO4-2 1 Cr 51.9961
Cr(+2) Cr+2 -1 Cr 51.9961
Cr(+3) Cr+3 2 Cr 51.9961
Cs Cs+ 0 Cs 132.9054
Cu Cu+2 0 Cu 63.5460
Cu(+2) Cu+2 0 Cu 63.5460
Cu(+1) Cu+ -2 Cu 63.5460
Edta Edta-4 2 Edta 288.2134
Eu Eu+3 0 Eu 151.9650
Eu(+3) Eu+3 0 Eu 151.9650
Eu(+2) Eu+2 0 Eu 151.9650
F F- 0 F 18.9984
Fe Fe+2 0 Fe 55.8470
Fe(+2) Fe+2 0 Fe 55.8470
Fe(+3) Fe+3 -2 Fe 55.8470
Glu HGlu- 0 Glu 194.1380
H H+ -1 H 1.0079
H(+1) H+ -1 H 1.0079
H(0) H2 0 H 1.0079
Hf Hf+4 -4 Hf 178.4900
Hg Hg+2 -2 Hg 200.5900
Hg(+2) Hg+2 -2 Hg 200.5900
Hg(+1) Hg2+2 0 Hg 200.5900
Ho Ho+3 0 Ho 164.9303
I I- 0 I 126.9045
I(-1) I- 0 I 126.9045
I(1) IO- 0 I # DLP
I(+5) IO3- 0 I 126.9045
I(7) IO4- 0 I # DLP
Isa HIsa- 0 Isa 178.1421
K K+ 0 K 39.0983
Li Li+ 0 Li 6.9410
Malonate Malonate-2 1 Malonate 102.0464
Mg Mg+2 0 Mg 24.3050
Mn Mn+2 0 Mn 54.9380
Isa HIsa- 0 Isa 178.1421
K K+ 0 K 39.0983
Li Li+ 0 Li 6.9410
Malonate Malonate-2 1 Malonate 102.0464
Mg Mg+2 0 Mg 24.3050
Mn Mn+2 0 Mn 54.9380
Mn(+2) Mn+2 0 Mn # DLP
Mn(+3) Mn+3 0 Mn # DLP
Mn(+5) MnO4-3 0 Mn # DLP
Mn(+6) MnO4-2 0 Mn # DLP
Mn(+7) MnO4- 0 Mn # DLP
Mo MoO4-2 0 Mo 95.9400
Mn(+7) MnO4- 0 Mn # DLP
Mo MoO4-2 0 Mo 95.9400
Mo(6) MoO4-2 0 Mo # DLP
Mo(3) Mo+3 0 Mo # DLP
N NO3- 0 N 14.0067
N(+5) NO3- 0 N 14.0067
N(-3) NH3 1 N 14.0067
Na Na+ 0 Na 22.9898
Nb Nb(OH)6- 1 Nb 92.9064
Ni Ni+2 0 Ni 58.6900
Np NpO2+2 0 Np 237.0480
Np(+6) NpO2+2 0 Np 237.0480
Np(+3) Np+3 0 Np 237.0480
Np(+4) Np+4 -3 Np 237.0480
Np(+5) NpO2+ 0 Np 237.0480
Nta Nta-3 1 Nta 188.1165
O H2O 0 O 15.9994
O(-2) H2O 0 O 15.9994
O(0) O2 0 O 15.9994
Ox Ox-2 0 Ox 88.0196
P H2(PO4)- 0 P 30.9738
Pa Pa+4 -3 Pa 231.0359
Pa(+4) Pa+4 -3 Pa 231.0359
Pa(+5) PaO2+ 0 Pa 231.0359
Pb Pb+2 -1 Pb 207.2000
Pd Pd+2 -4 Pd 106.4200
Phthalat Phthalat-2 2 Phthalat 164.0840
Pu PuO2+2 0 Pu 244.0000
Pu(+6) PuO2+2 0 Pu 244.0000
Pu(+3) Pu+3 0 Pu 244.0000
Pu(+4) Pu+4 -3 Pu 244.0000
Pu(+5) PuO2+ -1 Pu 244.0000
Pyrophos Pyrophos-4 2 Pyrophos 173.9500
Ra Ra+2 0 Ra 226.0250
Rb Rb+ 0 Rb 85.4678
S SO4-2 0 S 32.0660
S(+6) SO4-2 0 SO4 32.0660 # DLP
S(-2) HS- 1 S 32.0660
S(+2) S2O3-2 0 S 32.0660
S(+3) S2O4-2 0 S 32.0660
S(+4) SO3-2 1 S 32.0660
Mo(3) Mo+3 0 Mo # DLP
N NO3- 0 N 14.0067
N(+5) NO3- 0 N 14.0067
N(-3) NH3 1 N 14.0067
Na Na+ 0 Na 22.9898
Nb Nb(OH)6- 1 Nb 92.9064
Ni Ni+2 0 Ni 58.6900
Np NpO2+2 0 Np 237.0480
Np(+6) NpO2+2 0 Np 237.0480
Np(+3) Np+3 0 Np 237.0480
Np(+4) Np+4 -3 Np 237.0480
Np(+5) NpO2+ 0 Np 237.0480
Nta Nta-3 1 Nta 188.1165
O H2O 0 O 15.9994
O(-2) H2O 0 O 15.9994
O(0) O2 0 O 15.9994
Ox Ox-2 0 Ox 88.0196
P H2(PO4)- 0 P 30.9738
Pa Pa+4 -3 Pa 231.0359
Pa(+4) Pa+4 -3 Pa 231.0359
Pa(+5) PaO2+ 0 Pa 231.0359
Pb Pb+2 -1 Pb 207.2000
Pd Pd+2 -4 Pd 106.4200
Phthalat Phthalat-2 2 Phthalat 164.0840
Pu PuO2+2 0 Pu 244.0000
Pu(+6) PuO2+2 0 Pu 244.0000
Pu(+3) Pu+3 0 Pu 244.0000
Pu(+4) Pu+4 -3 Pu 244.0000
Pu(+5) PuO2+ -1 Pu 244.0000
Pyrophos Pyrophos-4 2 Pyrophos 173.9500
Ra Ra+2 0 Ra 226.0250
Rb Rb+ 0 Rb 85.4678
S SO4-2 0 S 32.0660
S(+6) SO4-2 0 SO4 32.0660 # DLP
S(-2) HS- 1 S 32.0660
S(+2) S2O3-2 0 S 32.0660
S(+3) S2O4-2 0 S 32.0660
S(+4) SO3-2 1 S 32.0660
S(8) HSO5- 0 S # DLP
Sb Sb(OH)3 0 Sb 121.7600
Sb(+3) Sb(OH)3 0 Sb 121.7600
Sb(+5) Sb(OH)5 -6 Sb 121.7600
Se SeO4-2 0 Se 78.9600
Se(+6) SeO4-2 0 Se 78.9600
Se(-2) HSe- -1 Se 78.9600
Se(+4) SeO3-2 1 Se 78.9600
Sb Sb(OH)3 0 Sb 121.7600
Sb(+3) Sb(OH)3 0 Sb 121.7600
Sb(+5) Sb(OH)5 -6 Sb 121.7600
Se SeO4-2 0 Se 78.9600
Se(+6) SeO4-2 0 Se 78.9600
Se(-2) HSe- -1 Se 78.9600
Se(+4) SeO3-2 1 Se 78.9600
Si H4(SiO4) 0 SiO2 28.0855 # DLP
Sm Sm+3 0 Sm 150.3600
Sn Sn+2 -2 Sn 118.7100
Sn(+2) Sn+2 -2 Sn 118.7100
Sn(+4) Sn+4 -4 Sn 118.7100
Sr Sr+2 0 Sr 87.6200
Succinat Succinat-2 1 Succinat 116.0700
Suberate Suberate-2 1 Suberate 172.1804
Tc TcO(OH)2 0 Tc 98.0000
Tc(+4) TcO(OH)2 0 Tc 98.0000
Tc(+7) TcO4- 0 Tc 98.0000
Tc(+6) TcO4-2 0 Tc 98.0000
Th Th+4 0 Th 232.0381
U UO2+2 0 U 238.0289
U(+6) UO2+2 0 U 238.0289
U(+3) U+3 0 U 238.0289
U(+4) U+4 -3 U 238.0289
U(+5) UO2+ 0 U 238.0289
Zn Zn+2 0 Zn 65.3900
Zr Zr+4 -4 Zr 91.2200
Sm Sm+3 0 Sm 150.3600
Sn Sn+2 -2 Sn 118.7100
Sn(+2) Sn+2 -2 Sn 118.7100
Sn(+4) Sn+4 -4 Sn 118.7100
Sr Sr+2 0 Sr 87.6200
Succinat Succinat-2 1 Succinat 116.0700
Suberate Suberate-2 1 Suberate 172.1804
Tc TcO(OH)2 0 Tc 98.0000
Tc(+4) TcO(OH)2 0 Tc 98.0000
Tc(+7) TcO4- 0 Tc 98.0000
Tc(+6) TcO4-2 0 Tc 98.0000
Th Th+4 0 Th 232.0381
U UO2+2 0 U 238.0289
U(+6) UO2+2 0 U 238.0289
U(+3) U+3 0 U 238.0289
U(+4) U+4 -3 U 238.0289
U(+5) UO2+ 0 U 238.0289
Zn Zn+2 0 Zn 65.3900
Zr Zr+4 -4 Zr 91.2200
SIT
-epsilon
@ -4547,12 +4547,12 @@ H+ + S2O4-2 = HS2O4-
delta_h 118.877 #kJ/mol
# Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL
-analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0
- 2 e- + 2 Cl- + I- = ICl2-
# DLP: This species will be in the I(-1) and Cl(-1) mole balances
log_k -26.8 #96FAL/REA
-analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0
- 2 H+ - 2 e- + I- + H2O = IO-
log_k -44 #96FAL/REA
-analytic -44E+0 00E+0 00E+0 00E+0 00E+0
@ -14345,4 +14345,3 @@ SO2 = 2 H+ + SO3-2 - H2O
delta_h -48.42 #kJ/mol
# Enthalpy of formation: -296.810 kJ/mol 89COX/WAG
-analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0

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database/stimela.dat Normal file
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249
database/wateq4f.dat
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@ -7,72 +7,72 @@
SOLUTION_MASTER_SPECIES
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
Alkalinity CO3-2 1 50.05 50.05
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Br Br- 0 79.904 79.904
C CO3-2 2 61.0173 12.0111
C(+4) CO3-2 2 61.0173
C(-4) CH4 0 16.042
Ca Ca+2 0 40.08 40.08
Cd Cd+2 0 112.4 112.4
Cl Cl- 0 35.453 35.453
Cs Cs+ 0 132.905 132.905
Cu Cu+2 0 63.546 63.546
Cu(+1) Cu+1 0 63.546
Cu(+2) Cu+2 0 63.546
E e- 1 0 0
F F- 0 18.9984 18.9984
Fe Fe+2 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Fulvate Fulvate-2 0 650 650
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
Humate Humate-2 0 2000 2000
I I- 0 126.9044 126.9044
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+2 0 54.938 54.938
Mn(2) Mn+2 0 54.938
Mn(3) Mn+3 0 54.938
Mn(6) MnO4-2 0 54.938
Mn(7) MnO4- 0 54.938
N NO3- 0 14.0067 14.0067
N(-3) NH4+ 0 14.0067
N(0) N2 0 14.0067
N(+3) NO2- 0 14.0067
N(+5) NO3- 0 14.0067
Na Na+ 0 22.9898 22.9898
Ni Ni+2 0 58.71 58.71
O H2O 0 16 16
O(-2) H2O 0 18.016
O(0) O2 0 16
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.47 85.47
S SO4-2 0 96.0616 32.064
S(-2) H2S 0 32.064
S(6) SO4-2 0 96.0616
Se SeO4-2 0 78.96 78.96
Se(-2) HSe- 0 78.96
Se(4) SeO3-2 0 78.96
Se(6) SeO4-2 0 78.96
Si H4SiO4 0 60.0843 28.0843
Sr Sr+2 0 87.62 87.62
Zn Zn+2 0 65.37 65.37
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029 238.029
U(4) U+4 0 238.029 238.029
U(5) UO2+ 0 238.029 238.029
U(6) UO2+2 0 238.029 238.029
Ag Ag+ 0 107.868 107.868
Al Al+3 0 26.9815 26.9815
Alkalinity CO3-2 1 50.05 50.05
As H3AsO4 -1 74.9216 74.9216
As(+3) H3AsO3 0 74.9216 74.9216
As(+5) H3AsO4 -1 74.9216
B H3BO3 0 10.81 10.81
Ba Ba+2 0 137.34 137.34
Br Br- 0 79.904 79.904
C CO3-2 2 61.0173 12.0111
C(+4) CO3-2 2 61.0173
C(-4) CH4 0 16.042
Ca Ca+2 0 40.08 40.08
Cd Cd+2 0 112.4 112.4
Cl Cl- 0 35.453 35.453
Cs Cs+ 0 132.905 132.905
Cu Cu+2 0 63.546 63.546
Cu(+1) Cu+1 0 63.546
Cu(+2) Cu+2 0 63.546
E e- 1 0 0
F F- 0 18.9984 18.9984
Fe Fe+2 0 55.847 55.847
Fe(+2) Fe+2 0 55.847
Fe(+3) Fe+3 -2 55.847
Fulvate Fulvate-2 0 650 650
H H+ -1 1.008 1.008
H(0) H2 0 1.008
H(1) H+ -1 1.008
Humate Humate-2 0 2000 2000
I I- 0 126.9044 126.9044
K K+ 0 39.102 39.102
Li Li+ 0 6.939 6.939
Mg Mg+2 0 24.312 24.312
Mn Mn+2 0 54.938 54.938
Mn(2) Mn+2 0 54.938
Mn(3) Mn+3 0 54.938
Mn(6) MnO4-2 0 54.938
Mn(7) MnO4- 0 54.938
N NO3- 0 14.0067 14.0067
N(-3) NH4+ 0 14.0067
N(0) N2 0 14.0067
N(+3) NO2- 0 14.0067
N(+5) NO3- 0 14.0067
Na Na+ 0 22.9898 22.9898
Ni Ni+2 0 58.71 58.71
O H2O 0 16 16
O(-2) H2O 0 18.016
O(0) O2 0 16
P PO4-3 2 30.9738 30.9738
Pb Pb+2 0 207.19 207.19
Rb Rb+ 0 85.47 85.47
S SO4-2 0 96.0616 32.064
S(-2) H2S 0 32.064
S(6) SO4-2 0 96.0616
Se SeO4-2 0 78.96 78.96
Se(-2) HSe- 0 78.96
Se(4) SeO3-2 0 78.96
Se(6) SeO4-2 0 78.96
Si H4SiO4 0 60.0843 28.0843
Sr Sr+2 0 87.62 87.62
Zn Zn+2 0 65.37 65.37
U UO2+2 0 238.029 238.029
U(3) U+3 0 238.029 238.029
U(4) U+4 0 238.029 238.029
U(5) UO2+ 0 238.029 238.029
U(6) UO2+2 0 238.029 238.029
SOLUTION_SPECIES
@ -1345,53 +1345,53 @@ SOLUTION_SPECIES
Fe+2 + 3 HS- = Fe(HS)3-
log_k 10.987
#H2AsO3- 478
H3AsO3 = H2AsO3- + H+
log_k -9.15
delta_h 27.54 kJ
#H2AsO3- 478
H3AsO3 = H2AsO3- + H+
log_k -9.15
delta_h 27.54 kJ
#HAsO3-2 479
H3AsO3 = HAsO3-2 + 2 H+
log_k -23.85
delta_h 59.41 kJ
#HAsO3-2 479
H3AsO3 = HAsO3-2 + 2 H+
log_k -23.85
delta_h 59.41 kJ
#AsO3-3 480
H3AsO3 = AsO3-3 + 3 H+
log_k -39.55
delta_h 84.73 kJ
#AsO3-3 480
H3AsO3 = AsO3-3 + 3 H+
log_k -39.55
delta_h 84.73 kJ
#H4AsO3+ 481
H3AsO3 + H+ = H4AsO3+
log_k -0.305
#H2AsO4- 482
H3AsO4 = H2AsO4- + H+
log_k -2.3
delta_h -7.066 kJ
#H2AsO4- 482
H3AsO4 = H2AsO4- + H+
log_k -2.3
delta_h -7.066 kJ
#HAsO4-2 483
H3AsO4 = HAsO4-2 + 2 H+
log_k -9.46
delta_h -3.846 kJ
#HAsO4-2 483
H3AsO4 = HAsO4-2 + 2 H+
log_k -9.46
delta_h -3.846 kJ
#AsO43- 484
H3AsO4 = AsO4-3 + 3 H+
log_k -21.11
delta_h 14.354 kJ
#AsO43- 484
H3AsO4 = AsO4-3 + 3 H+
log_k -21.11
delta_h 14.354 kJ
#As3 secondary master species 487
H3AsO4 + H2 = H3AsO3 + H2O
log_k 22.5
delta_h -117.480344 kJ
H3AsO4 + H2 = H3AsO3 + H2O
log_k 22.5
delta_h -117.480344 kJ
#As3S4(HS)-2 631
3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
log_k 72.314
#As3S4(HS)-2 631
3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
log_k 72.314
-gamma 5 0
#AsS(OH)(HS)- 637
H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
log_k 18.038
#AsS(OH)(HS)- 637
H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
log_k 18.038
-gamma 5 0
#
@ -3136,8 +3136,8 @@ Basaluminite 472
As_native 557
As + 3 H2O = H3AsO3 + 3 H+ + 3 e-
log_k -12.532
delta_h 115.131 kJ
log_k -12.532
delta_h 115.131 kJ
As2O5(cr) 488
As2O5 + 3 H2O = 2 H3AsO4
@ -3180,17 +3180,17 @@ Arsenolite 497
# As4O6 + 6H2O = 4H3AsO3
# log_k -2.801
# delta_h 14.330 kcal
As2O3 + 3 H2O = 2 H3AsO3
log_k -1.38
delta_h 30.041 kJ
As2O3 + 3 H2O = 2 H3AsO3
log_k -1.38
delta_h 30.041 kJ
Claudetite 498
# As4O6 + 6H2O = 4H3AsO3
# log_k -3.065
# delta_h 13.290 kcal
As2O3 + 3 H2O = 2 H3AsO3
log_k -1.34
delta_h 28.443 kJ
As2O3 + 3 H2O = 2 H3AsO3
log_k -1.34
delta_h 28.443 kJ
AsI3 499
AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
@ -3201,20 +3201,20 @@ Orpiment 500
As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
# log_k -60.971
# delta_h 82.890 kcal
log_k -46.3
delta_h 263.1 kJ
log_k -46.3
delta_h 263.1 kJ
As2S3(am) 132
As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
log_k -44.9
delta_h 244.2 kJ
log_k -44.9
delta_h 244.2 kJ
Realgar 501
AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
# log_k -19.747
# delta_h 30.545 kcal
log_k -19.944
delta_h 129.2625 kJ
log_k -19.944
delta_h 129.2625 kJ
BlaubleiI 533
Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
@ -3432,7 +3432,7 @@ O2(g)
O2 = O2
# log_k -2.960
# delta_h -1.844 kcal
# log K from llnl.dat Aug 23, 2005
# log K from llnl.dat Aug 23, 2005
log_k -2.8983
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
@ -3727,9 +3727,9 @@ SURFACE_SPECIES
#
# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422.
#
Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
RATES
###########
@ -3738,12 +3738,12 @@ RATES
#
#######
# Example of quartz kinetic rates block:
# KINETICS
# Quartz
# -m0 158.8 # 90 % Qu
# -parms 0.146 1.5
# -step 3.1536e8 in 10
# -tol 1e-12
# KINETICS
# Quartz
# -m0 158.8 # 90 % Qu
# -parms 0.146 1.5
# -step 3.1536e8 in 10
# -tol 1e-12
Quartz
-start
@ -3756,7 +3756,7 @@ Quartz
10 dif_temp = 1/TK - 1/298
20 pk_w = 13.7 + 4700.4 * dif_temp
40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
# Integrate...
# Integrate...
50 SAVE moles * TIME
-end
@ -4033,4 +4033,3 @@ Pyrolusite
200 SAVE moles * SOLN_VOL
-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
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/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
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@ -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
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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/com/.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/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):
"""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
process using `multiprocessing`.
"""

1
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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
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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/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
)
configure_file(
../database/stimela.dat
stimela.dat
COPYONLY
)
configure_file(
../database/ColdChem.dat
ColdChem.dat

8
gtest/TestIPhreeqc.cpp
View File

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

6
gtest/TestIPhreeqcLib.cpp
View File

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

2
jenkins-dist.sh
View File

@ -17,7 +17,7 @@
# from the top-level of a branches/0.24.2 working copy will create
# the 0.24.2 release tarball.
#
# When building a alpha, beta or rc tarballs pass the 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
# the following for a Beta 1 release:
# ./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
# 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
# the following for a Beta 1 release:
# ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1

1
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@ -0,0 +1 @@
[]

10
phreeqc3-doc/.github/superprojects.json vendored Normal file
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@ -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
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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
phreeqc3-doc/.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
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
pitzer.dat
sit.dat
stimela.dat
Tipping_Hurley.dat
wateq4f.dat
@ -361,6 +362,7 @@ F. Windows compiling, testing, and installing the IPhreeqc library
phreeqc.dat
pitzer.dat
sit.dat
stimela.dat
wateq4f.dat
Install\doc files:

8
phreeqc3-doc/README.Phreeqc.TXT
View File

@ -203,8 +203,8 @@ D.4. Compile and install PHREEQC
Install\Database files:
Amm.dat
ColdChem.dat
core10.dat
ColdChem.dat
core10.dat
frezchem.dat
iso.dat
llnl.dat
@ -213,7 +213,8 @@ D.4. Compile and install PHREEQC
phreeqc.dat
pitzer.dat
sit.dat
Tipping_Hurley.dat
stimela.dat
Tipping_Hurley.dat
wateq4f.dat
Install\doc files:
@ -351,6 +352,7 @@ E.8. Install the program.
phreeqc.dat
pitzer.dat
sit.dat
stimela.dat
wateq4f.dat
Example input files:

139
phreeqc3-doc/RELEASE.TXT
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@ -1,4 +1,143 @@
Version @PHREEQC_VER@: @PHREEQC_DATE@
-----------------
August 23, 2025
-----------------
PHREEQC: Sulfate solubilities refit for phreeqc.dat, Amm.dat, and phreeqc_rates.dat.
-----------------
August 5, 2025
-----------------
PHREEQC: Added two options to SIT parameters: -EPSILON1 and -EPSILON2. The
total epsilon parameter for a pair of ions is calculated as
epsilon + epsilon1*I + epsilon2*log10(I), where I is ionic strength.
-----------------
July 24, 2025
-----------------
PhreeqcRM: Isotopes were not included in the list of species generated by FindComponents.
Added a calculation necessary to produce the correct list including isotopic species.
-----------------
April 22, 2025
-----------------
PhreeqcRM: Fixed test case AdvectBMI_py.py. The test case was incorrect and
did not advect calcium through the column. Replaced the concentration pointer
with explicit calls to get_value("Concentration", c) and set_value("Concentration", c)
to correct the problem.
-----------------
April 22, 2025
-----------------
PHREEQC: Fixed MIX to allow negative mixing fractions.
-----------------
March 11, 2025
-----------------
PHREEQC: Adjustments to Sr+2 and NH4+ viscosity,
molar volume, and diffusion coefficient parameters
in Amm.dat and phreeqc.dat. Tidied databases for
readability:
Amm.dat,
database.zip,
iso.dat,
llnl.dat,
minteq.dat,
minteq.v4.dat,
phreeqc.dat,
phreeqc_rates.dat, and
pitzer.dat,
sit.dat,
Tipping_Hurley.dat,
wateq4f.dat.
-----------------
March 10, 2025
-----------------
PHREEQC: Version at hydrochemistry.eu has additional
print of viscosity contribution of species.
-----------------
March 10, 2025
-----------------
PHREEQC: Bug_fix for t_sc("") in basicsubs.
Version 3.8.7: February 25, 2025
-----------------
February 20, 2025
-----------------
PhreeqcRM: Downgraded compiler standard from C++14 to C++11 for compatibility.
-----------------
February 12, 2025
-----------------
PHREEQC: Added database stimela.dat, a database for use in
drinking-water and waste-water treatment from Peter de Moel and Omnisys.
Here is an excerpt of the initial lines of the database.
# stimela.dat (version 3.8.6) (stimela version of phreeqc.dat)
# under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology
# based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi)
# Stimela is focussed on modelling for water and waste water treatment
# Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/
# list of modifications:
# - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files)
# - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula)
# - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-
# - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)
# - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))
# - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016)
# - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)
# end of list of modifications
-----------------
February 12, 2025
-----------------
PHREEQC: Fixed bug in GasComp.cxx. The order of the options
was incorrect, which caused -p (pressure) to be misinterpreted
when reading GAS_PHASE_RAW.
-----------------
February 11, 2025
-----------------
PhreeqcRM: Increased minimum CMake version to 3.22
ENVIRONMENT_MODIFICATION requires 3.22
-----------------
February 10, 2025
-----------------
PhreeqcRM: Fixed CMake builds that set PHREEQCRM_STATIC_RUNTIME=ON.
When PHREEQCRM_STATIC_RUNTIME=ON, the Runtime Library is configured as /MD for Release builds and /MDd for Debug builds
-----------------
February 05, 2025
-----------------
PhreeqcRM: Fixed a Python crash that occurred when BMIPhreeqcRM::LoadDatabase was called before BMIPhreeqcRM::initialize().
Updated to C++14 for autotools and CMake builds
BMIPhreeqcRM::LoadDatabase now throws if initialize() hasn't been called
Version 3.8.6: January 7, 2025
-----------------
January 7, 2025
-----------------
PHREEQC: Refactored github actions to test CMake build based on autotools
distribution.
-----------------
January 4, 2025
-----------------
PHREEQC: Fixed examples to have fewer warnings. Fixed headers of
some database files. Changed some output from warnings to comments.
-----------------
January 3, 2025
-----------------
PHREEQC: Fixed version and date string replacements in source distribution.
Version 3.8.5: November 20, 2024
-----------------
November 15, 2024
-----------------

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

19
phreeqc3-examples/.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 }}

37
phreeqc3-examples/.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 }}

2
phreeqc3-examples/CMakeLists.txt
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@ -1,4 +1,4 @@
cmake_minimum_required (VERSION 3.9)
cmake_minimum_required (VERSION 3.10)
SET(phreeqc_EXAMPLES
co2.dat

2
phreeqc3-examples/Makefile.am
View File

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

316
phreeqc3-examples/ex1.out
View File

@ -113,7 +113,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
N(-3) 1.724e-06 1.724e-06
N(5) 4.847e-06 4.847e-06
Na 4.854e-01 4.854e-01
O(0) 4.381e-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
Si 7.382e-05 7.382e-05
U 1.437e-08 1.437e-08
@ -122,210 +122,212 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
pH = 8.220
pe = 8.451
Specific Conductance (µS/cm, 25°C) = 52856
Density (g/cm³) = 1.02328
Volume (L) = 1.01278
Viscosity (mPa s) = 0.96030
Specific Conductance (µS/cm, 25°C) = 52941
Density (g/cm³) = 1.02326
Volume (L) = 1.01280
Viscosity (mPa s) = 0.95735
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
Total carbon (mol/kg) = 2.238e-03
Total CO2 (mol/kg) = 2.238e-03
Total carbon (mol/kg) = 2.240e-03
Total CO2 (mol/kg) = 2.240e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 7.936e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110148e+02
Total O = 5.563071e+01
Total O = 5.563072e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6753 0.2766
O(-2)/O(0) 12.4061 0.7339
N(-3)/N(5) 4.6758 0.2766
O(-2)/O(0) 12.4018 0.7336
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07
C(4) 2.238e-03
HCO3- 1.541e-03 1.041e-03 -2.812 -2.983 -0.170 25.99
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
CO3-2 3.888e-05 8.103e-06 -4.410 -5.091 -0.681 -0.52
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0)
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0)
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0)
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0)
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0)
(CO2)2 3.254e-12 3.797e-12 -11.488 -11.421 0.067 68.87
FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0)
FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0)
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.240e-03
HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
CO3-2 3.913e-05 8.141e-06 -4.408 -5.089 -0.682 -0.51
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CO2 1.305e-05 1.445e-05 -4.885 -4.840 0.044 34.43
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
(CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87
FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
Ca 1.066e-02
Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0)
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0)
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0)
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.342e-19
Fe+2 4.879e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97
FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0)
FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0)
FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0)
Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79
MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0)
MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
Fe(2) 6.509e-19
Fe+2 4.937e-19 1.132e-19 -18.307 -18.946 -0.640 -20.71
FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
FeOH+ 8.782e-21 5.825e-21 -20.056 -20.235 -0.178 (0)
Fe(OH)2 6.910e-24 8.069e-24 -23.161 -23.093 0.067 (0)
Fe(OH)3- 7.355e-26 4.879e-26 -25.133 -25.312 -0.178 (0)
FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
Fe(3) 3.711e-08
Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0)
Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0)
FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0)
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.421e-19 2.725e-20 -18.466 -19.565 -1.099 (0)
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0)
Fe(OH)3 2.772e-08 3.237e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.112e-09 4.804e-09 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0)
FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0)
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
Fe+3 3.429e-19 2.727e-20 -18.465 -19.564 -1.099 (0)
Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.364e-24 2.209e-26 -23.626 -25.656 -2.029 (0)
FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
Fe3(OH)4+5 1.056e-29 7.126e-33 -28.976 -32.147 -3.171 (0)
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+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03
K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
Mg 5.507e-02
Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0)
Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0)
Mn(2) 3.773e-09
Mn+2 2.125e-09 4.877e-10 -8.673 -9.312 -0.639 -16.37
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0)
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0)
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78
MnOH+ 3.075e-12 2.040e-12 -11.512 -11.690 -0.178 (0)
Mn(OH)3- 5.021e-20 3.332e-20 -19.299 -19.477 -0.178 (0)
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04
Mn(3) 5.345e-26
Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0)
Mn+2 2.180e-09 4.998e-10 -8.662 -9.301 -0.640 -16.36
MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
MnOH+ 3.152e-12 2.091e-12 -11.501 -11.680 -0.178 (0)
Mn(OH)3- 5.147e-20 3.414e-20 -19.288 -19.467 -0.178 (0)
Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
Mn(3) 5.486e-26
Mn+3 5.486e-26 4.363e-27 -25.261 -26.360 -1.099 (0)
N(-3) 1.724e-06
NH4+ 1.601e-06 9.008e-07 -5.796 -6.045 -0.250 18.48
NH3 7.301e-08 8.519e-08 -7.137 -7.070 0.067 24.42
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92
NH4+ 1.585e-06 8.912e-07 -5.800 -6.050 -0.250 18.48
NH3 7.217e-08 8.428e-08 -7.142 -7.074 0.067 24.42
NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
N(5) 4.847e-06
NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04
NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29
Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
Na 4.854e-01
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
O(0) 4.381e-04
O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40
Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
O(0) 4.378e-04
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40
S(6) 2.926e-02
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
Si 7.382e-05
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
U(4) 9.680e-22
U(OH)5- 9.679e-22 7.224e-22 -21.014 -21.141 -0.127 (0)
U(OH)4 1.546e-25 1.804e-25 -24.811 -24.744 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.019 -49.052 -2.032 (0)
U(5) 1.519e-18
UO2+ 1.519e-18 1.134e-18 -17.818 -17.945 -0.127 (0)
H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.208e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
U(4) 9.579e-22
U(OH)5- 9.578e-22 7.152e-22 -21.019 -21.146 -0.127 (0)
U(OH)4 1.530e-25 1.786e-25 -24.815 -24.748 0.067 (0)
U+4 0.000e+00 0.000e+00 -47.027 -49.056 -2.029 (0)
U(5) 1.505e-18
UO2+ 1.505e-18 1.124e-18 -17.822 -17.949 -0.127 (0)
U(6) 1.437e-08
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0)
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0)
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0)
UO2OH+ 3.172e-14 2.368e-14 -13.499 -13.626 -0.127 (0)
UO2+2 2.837e-16 8.807e-17 -15.547 -16.055 -0.508 (0)
(UO2)2(OH)2+2 1.566e-21 4.860e-22 -20.805 -21.313 -0.508 (0)
(UO2)3(OH)5+ 2.388e-23 1.782e-23 -22.622 -22.749 -0.127 (0)
UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
UO2OH+ 3.147e-14 2.350e-14 -13.502 -13.629 -0.127 (0)
UO2+2 2.812e-16 8.742e-17 -15.551 -16.058 -0.507 (0)
(UO2)2(OH)2+2 1.540e-21 4.789e-22 -20.812 -21.320 -0.507 (0)
(UO2)3(OH)5+ 2.334e-23 1.743e-23 -22.632 -22.759 -0.127 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.09 -5.37 -4.28 CaSO4
Aragonite 0.64 -7.69 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4
Calcite 0.79 -7.69 -8.48 CaCO3
Anhydrite -0.94 -5.25 -4.31 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.15 -7.03 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
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
Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O
Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.82 -4.56 -1.74 MgSO4:7H2O
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2
Gypsum -0.72 -5.27 -4.55 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.49 -0.92 1.57 NaCl
Hausmannite 1.57 62.60 61.03 Mn3O4
Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.60 62.63 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O
Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O
Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O
Jarosite-K -7.70 -16.91 -9.21 KFe3(SO4)2(OH)6
Kieserite -3.35 -4.51 -1.16 MgSO4:H2O
Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
Melanterite -19.44 -21.65 -2.21 FeSO4:7H2O
Mirabilite -2.96 -3.67 -0.71 Na2SO4:10H2O
NH3(g) -8.87 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Pyrochroite -8.09 7.11 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O
Pyrochroite -8.08 7.12 15.20 Mn(OH)2
Pyrolusite 6.98 48.36 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.27 -14.40 -11.13 MnCO3
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O
Rhodochrosite -3.26 -14.39 -11.13 MnCO3
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
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
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2
Thenardite -3.41 -3.71 -0.30 Na2SO4
Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2
Thenardite -4.23 -3.58 0.65 Na2SO4
Uraninite -12.70 -16.19 -3.49 UO2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.

40
phreeqc3-examples/ex10.out
View File

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

4
phreeqc3-examples/ex11
View File

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

25
phreeqc3-examples/ex11.out
View File

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

186
phreeqc3-examples/ex11trn.sel
View File

@ -7,96 +7,96 @@
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77 2.344463549509e-05 1.198899057198e-03 3.068522371966e-04 4.348515636630e-04 1.937500000000e+00
78 1.834047972320e-05 1.199104120993e-03 2.366187848432e-04 4.725203677266e-04 1.962500000000e+00
79 1.438416333586e-05 1.199271821253e-03 1.838015689528e-04 5.009071338667e-04 1.987500000000e+00
80 1.130287552753e-05 1.199408780438e-03 1.435541337563e-04 5.225714953698e-04 2.012500000000e+00
81 8.894854154048e-06 1.199520488471e-03 1.125953626463e-04 5.392548916117e-04 2.037500000000e+00
82 7.008145850738e-06 1.199611487223e-03 8.861328638935e-05 5.521892838915e-04 2.062500000000e+00
83 5.526939767802e-06 1.199685527006e-03 6.993373980612e-05 5.622696602240e-04 2.087500000000e+00
84 4.362237388583e-06 1.199745698858e-03 5.532050329786e-05 5.701586296671e-04 2.112500000000e+00
85 3.445231625528e-06 1.199794545990e-03 4.384740225026e-05 5.763536830716e-04 2.137500000000e+00
86 2.722483623426e-06 1.199834157394e-03 3.481279243709e-05 5.812323619783e-04 2.162500000000e+00
87 2.152343734072e-06 1.199866246232e-03 2.768046314401e-05 5.850835965688e-04 2.187500000000e+00
88 1.702259901924e-06 1.199892215323e-03 2.203774545530e-05 5.881299973283e-04 2.212500000000e+00
89 1.346733078537e-06 1.199913211686e-03 1.756522035378e-05 5.905440232898e-04 2.237500000000e+00
90 1.065752199229e-06 1.199930171882e-03 1.401446578768e-05 5.924598910117e-04 2.262500000000e+00
91 8.435890597178e-07 1.199943859609e-03 1.119149964379e-05 5.939824556526e-04 2.287500000000e+00
92 6.678659094228e-07 1.199954896813e-03 8.944331683465e-06 5.951939012073e-04 2.312500000000e+00
93 5.288312745517e-07 1.199963789378e-03 7.153523676926e-06 5.961588225274e-04 2.337500000000e+00
94 4.187957414013e-07 1.199970948301e-03 5.724978928847e-06 5.969281126675e-04 2.362500000000e+00
95 3.316912256047e-07 1.199976707113e-03 4.584400981034e-06 5.975419538989e-04 2.387500000000e+00
96 2.627259549445e-07 1.199981336185e-03 3.673012866959e-06 5.980321305909e-04 2.412500000000e+00
97 2.081138873864e-07 1.199985054462e-03 2.944235329006e-06 5.984238253934e-04 2.437500000000e+00
98 1.648621779734e-07 1.199988039067e-03 2.361099160966e-06 5.987370193318e-04 2.462500000000e+00
99 1.306040218517e-07 1.199990433149e-03 1.894222607335e-06 5.989875866865e-04 2.487500000000e+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
-flow_direction forward
-boundary_conditions flux flux
-lengths 0.333333
-dispersivities 0.0 # No dispersion
-lengths 60*0.333333
-dispersivities 60*0.0 # No dispersion
-diffusion_coefficient 0.0 # No diffusion
-thermal_diffusion 1.0 # No retardation for heat
END

6
phreeqc3-examples/ex12.out
View File

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

120
phreeqc3-examples/ex12.sel
View File

@ -64,63 +64,63 @@
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 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
0.499999 1.732877881136e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01
0.833333 1.328084086481e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01
1.16667 9.764795284605e+00 9.763307030585e+00 1.423669295683e+01 1.521227157407e+01
1.5 6.876991639258e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01
1.83333 4.633455927868e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01
2.16666 2.983966658160e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00
2.5 1.835677067321e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00
2.83333 1.078314727984e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00
3.16666 6.047305559881e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00
3.5 3.237709471477e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00
3.83333 1.655104664919e-01 1.651896628002e-01 2.383481033299e+01 2.816701882844e+00
4.16666 8.080257208790e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00
4.5 3.768568648974e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00
4.83333 1.679767757983e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00
5.16666 7.158752068527e-03 7.134045500783e-03 2.399286595322e+01 8.331126368298e-01
5.49999 2.918449216371e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01
5.83333 1.138722696853e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01
6.16666 4.254688739372e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01
6.49999 1.523139983733e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01
6.83333 5.227267561574e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01
7.16666 1.720732481390e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02
7.49999 5.436192377492e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02
7.83333 1.649130960882e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02
8.16666 4.806491384918e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02
8.49999 1.346725367296e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02
8.83332 3.634765900813e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03
9.16666 9.688623041821e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03
9.49999 3.521368977494e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03
9.83332 5.266906602284e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03
10.1667 1.826871464878e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03
10.5 6.734356351424e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03
10.8333 2.402639315261e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03
11.1667 8.242843021403e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02
11.5 2.716922550563e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02
11.8333 8.598959195576e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02
12.1667 2.611819664726e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02
12.5 7.608967018345e-05 7.566701745618e-05 2.399992433285e+01 8.822247450201e-02
12.8333 2.124941138848e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01
13.1667 5.685367830447e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01
13.5 1.456506511482e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01
13.8333 3.570772370464e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01
14.1667 8.372702448878e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01
14.5 1.876668623866e-02 1.871028306262e-02 2.398128971588e+01 6.972801618698e-01
14.8333 4.018855159260e-02 4.008246069532e-02 2.395991753791e+01 9.242091443387e-01
15.1667 8.218587186998e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00
15.5 1.604262489166e-01 1.601100284715e-01 2.383988996925e+01 1.539191520809e+00
15.8333 2.987859018794e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00
16.1667 5.307585250826e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00
16.5 8.989956902585e-01 8.979611508074e-01 2.310203884528e+01 2.896121734266e+00
16.8333 1.451582042860e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00
17.1666 2.233972730531e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00
17.5 3.276610345963e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00
17.8333 4.580032364282e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00
18.1666 6.101263068319e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00
18.5 7.746550871479e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00
18.8333 9.375124347455e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00
19.1666 1.081616435426e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00
19.5 1.189711476997e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00
19.8333 1.247718192013e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00
0.166666 2.173421535646e+01 2.173403615952e+01 2.265963837553e+00 2.269804797032e+01
0.499999 1.732877881136e+01 1.732819001086e+01 6.671809981446e+00 2.011807085410e+01
0.833333 1.328084086481e+01 1.327978568452e+01 1.072021430458e+01 1.760856603200e+01
1.16667 9.764795284605e+00 9.763307030575e+00 1.423669295682e+01 1.521227157402e+01
1.5 6.876991639258e+00 6.875215357908e+00 1.712478462907e+01 1.296595961048e+01
1.83333 4.633455927868e+00 4.631602980059e+00 1.936839700746e+01 1.089879733960e+01
2.16666 2.983966658160e+00 2.982242889579e+00 2.101775709909e+01 9.031344427757e+00
2.5 1.835677067321e+00 1.834226374356e+00 2.216577361579e+01 7.375229710892e+00
2.83333 1.078314727984e+00 1.077198297082e+00 2.292280169463e+01 5.933476222831e+00
3.16666 6.047305559881e-01 6.039382768019e-01 2.339606171642e+01 4.701379781811e+00
3.5 3.237709471477e-01 3.232490525737e-01 2.367675094202e+01 3.667800399947e+00
3.83333 1.655104664919e-01 1.651896628094e-01 2.383481033297e+01 2.816701882840e+00
4.16666 8.080257208790e-02 8.061777230439e-02 2.391938222446e+01 2.128773573943e+00
4.5 3.768568648974e-02 3.758557521047e-02 2.396241442236e+01 1.582986272151e+00
4.83333 1.679767757983e-02 1.674652868515e-02 2.398325346951e+01 1.157966472261e+00
5.16666 7.158752068527e-03 7.134045498639e-03 2.399286595319e+01 8.331126368288e-01
5.49999 2.918449216371e-03 2.907143228024e-03 2.399709285582e+01 5.894176946317e-01
5.83333 1.138722696853e-03 1.133812458958e-03 2.399886618686e+01 4.099979928610e-01
6.16666 4.254688739372e-04 4.234417516203e-04 2.399957655776e+01 2.803568840115e-01
6.49999 1.523139983733e-04 1.515173747129e-04 2.399984848228e+01 1.884293356558e-01
6.83333 5.227267561574e-05 5.197429139505e-05 2.399994802546e+01 1.244625136568e-01
7.16666 1.720732481390e-05 1.710067670559e-05 2.399998289914e+01 8.078763518346e-02
7.49999 5.436192377492e-06 5.399779934721e-06 2.399999460008e+01 5.153271367642e-02
7.83333 1.649130960882e-06 1.637243309891e-06 2.399999836265e+01 3.231654723603e-02
8.16666 4.806491384918e-07 4.769346821798e-07 2.399999952298e+01 1.995365519780e-02
8.49999 1.346725367296e-07 1.335606127303e-07 2.399999986637e+01 1.218958904147e-02
8.83332 3.634765900813e-08 3.602791839459e-08 2.399999996391e+01 7.477287155024e-03
9.16666 9.688623041821e-09 9.597780290504e-09 2.399999999035e+01 4.798487469933e-03
9.49999 3.521368977494e-09 3.486222293220e-09 2.399999999646e+01 3.529761276501e-03
9.83332 5.266906602284e-09 5.215749226507e-09 2.399999999473e+01 3.350250040814e-03
10.1667 1.826871464878e-08 1.810246324016e-08 2.399999998184e+01 4.187235208024e-03
10.5 6.734356351424e-08 6.676736160418e-08 2.399999993318e+01 6.195716013747e-03
10.8333 2.402639315261e-07 2.383343345219e-07 2.399999976160e+01 9.768664012917e-03
11.1667 8.242843021403e-07 8.180891038829e-07 2.399999918184e+01 1.557505013534e-02
11.5 2.716922550563e-06 2.697877246518e-06 2.399999730203e+01 2.462264894634e-02
11.8333 8.598959195576e-06 8.542946811951e-06 2.399999145694e+01 3.834165440468e-02
12.1667 2.611819664726e-05 2.596074262029e-05 2.399997403911e+01 5.868305693642e-02
12.5 7.608967018345e-05 7.566701713579e-05 2.399992433280e+01 8.822247450093e-02
12.8333 2.124941138848e-04 2.114118443810e-04 2.399978858791e+01 1.302558794728e-01
13.1667 5.685367830447e-04 5.658959579464e-04 2.399943410371e+01 1.888688939337e-01
13.5 1.456506511482e-03 1.450373186789e-03 2.399854962636e+01 2.689568433448e-01
13.8333 3.570772370464e-03 3.557230846911e-03 2.399644276854e+01 3.761696764497e-01
14.1667 8.372702448878e-03 8.344318210639e-03 2.399165568097e+01 5.167554989985e-01
14.5 1.876668623866e-02 1.871028306587e-02 2.398128971585e+01 6.972801618690e-01
14.8333 4.018855159260e-02 4.008246070012e-02 2.395991753788e+01 9.242091443376e-01
15.1667 8.218587186998e-02 8.199729506765e-02 2.391800270312e+01 1.203352315082e+00
15.5 1.604262489166e-01 1.601100284779e-01 2.383988996924e+01 1.539191520807e+00
15.8333 2.987859018794e-01 2.982865097159e-01 2.370171348748e+01 1.934133647610e+00
16.1667 5.307585250826e-01 5.300169113002e-01 2.346998308534e+01 2.387754908516e+00
16.5 8.989956902585e-01 8.979611508127e-01 2.310203884528e+01 2.896121734263e+00
16.8333 1.451582042860e+00 1.450226361457e+00 2.254977363414e+01 3.451285434098e+00
17.1666 2.233972730531e+00 2.232300602882e+00 2.176769939234e+01 4.041047732557e+00
17.5 3.276610345963e+00 3.274658958341e+00 2.072534103671e+01 4.649079608373e+00
17.8333 4.580032364282e+00 4.577856581130e+00 1.942214341402e+01 5.255445898751e+00
18.1666 6.101263068319e+00 6.098911107813e+00 1.790108888775e+01 5.837544906621e+00
18.5 7.746550871479e+00 7.744044086595e+00 1.625595590970e+01 6.371420572379e+00
18.8333 9.375124347455e+00 9.372456106649e+00 1.462754389060e+01 6.833351769764e+00
19.1666 1.081616435426e+01 1.081332243664e+01 1.318667756164e+01 7.201577340311e+00
19.5 1.189711476997e+01 1.189411416972e+01 1.210588582943e+01 7.457984760704e+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
-flow_direction diffusion
-boundary_conditions constant closed
-lengths 1.0
-lengths 20*1.0
-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
-time_step 1.0e+10 # 317 years, 19 substeps will be used
SELECTED_OUTPUT
@ -121,7 +121,8 @@ END
#
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
-cells 60
-lengths 0.33333333333333333
-lengths 60*0.33333333333333333
-disp 60*0.0
-punch_cells 1-60
SELECTED_OUTPUT
-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
flow_direction diffusion
boundary_conditions constant closed
lengths 1.0
lengths 20*1.0
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
time_step 1.0e+10 # 317 years, 19 substeps will be used
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
file ex12a.sel
high_precision true
reset false
@ -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))
2080 RETURN
END
WARNING:
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
SELECTED_OUTPUT
active false # See also PRINT; selected_output false
@ -133,16 +130,14 @@ Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
END
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
cells 60
lengths 0.33333333333333333
lengths 60*0.33333333333333333
disp 60*0.0
punch_cells 1-60
SELECTED_OUTPUT
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: No dispersivities were read; disp = 0 assumed.
active true # See also PRINT; selected_output false
END
WARNING:
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
SOLUTION # Initial solution calculation for pure water
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
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
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11
0.5 1.686181418171e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04
1.5 6.421492325340e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04
2.5 1.759908542190e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161036e-05
3.5 3.571924633149e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05
4.5 5.490209784602e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05
5.5 6.484238384543e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06
6.5 5.926340099388e-04 5.906785140030e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07
7.5 4.190926759329e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08
8.5 2.276345752225e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09
9.5 1.396593678491e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03
10.5 1.138869022165e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03
11.5 2.090811414807e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02
12.5 2.951795283095e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02
13.5 3.221164571556e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01
14.5 2.715473190776e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01
15.5 1.753541124074e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00
16.5 8.525032219987e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00
17.5 3.032149930886e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00
18.5 7.550952819370e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00
19.5 1.235834674267e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00
0.5 1.686181418171e+01 1.686133609177e+01 7.138663899857e+00 2.011377529319e+01 4.381717856911e-06 5.068336357465e-04
1.5 6.421492325340e+00 6.419558988190e+00 1.758044099841e+01 1.294968671940e+01 1.730376476405e-05 5.127073405303e-04
2.5 1.759908542190e+00 1.758534659760e+00 2.224146533045e+01 7.342808261286e+00 3.561257293522e-05 9.186006160950e-05
3.5 3.571924633149e-01 3.567054178272e-01 2.364329457695e+01 3.623408283676e+00 4.959925524492e-05 -3.682506955420e-05
4.5 5.490209784602e-02 5.479279662349e-02 2.394520720116e+01 1.538555967128e+00 5.006313596843e-05 -1.968447681349e-05
5.5 6.484238384543e-03 6.467124486913e-03 2.399353287478e+01 5.556625533107e-01 3.820767165772e-05 -4.051252484529e-06
6.5 5.926340099388e-04 5.906785139699e-04 2.399940932136e+01 1.684990632468e-01 2.262672987207e-05 -4.873052767447e-07
7.5 4.190926759329e-05 4.174299653563e-05 2.399995825706e+01 4.224784404205e-02 1.054699173424e-05 -3.900783490287e-08
8.5 2.276345752225e-06 2.265781715229e-06 2.399999773432e+01 8.664946370898e-03 3.823149392504e-06 -2.221207691281e-09
9.5 1.396593678491e-07 1.389123927339e-07 2.399999986120e+01 2.055609847093e-03
10.5 1.138869022165e-06 1.133447608928e-06 2.399999886666e+01 4.374443607424e-03
11.5 2.090811414807e-05 2.082226930681e-05 2.399997917782e+01 2.044715368547e-02
12.5 2.951795283095e-04 2.941575641842e-04 2.399970584244e+01 7.995922685934e-02
13.5 3.221164571556e-03 3.212049565156e-03 2.399678795017e+01 2.567109777338e-01
14.5 2.715473190776e-02 2.709461903648e-02 2.397290538005e+01 6.850286499837e-01
15.5 1.753541124074e-01 1.750694114115e-01 2.382493058644e+01 1.533872870595e+00
16.5 8.525032219987e-01 8.515834471066e-01 2.314841654904e+01 2.902126148036e+00
17.5 3.032149930886e+00 3.030261194922e+00 2.096973880002e+01 4.663139220088e+00
18.5 7.550952819370e+00 7.548456392627e+00 1.645154360353e+01 6.385483516912e+00
19.5 1.235834674267e+01 1.235529368932e+01 1.164470631042e+01 7.468268986451e+00
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
@ -101,64 +101,64 @@
19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
0.166667 2.173421305774e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01
0.5 1.732877229921e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885942481e-08 3.998622946025e-05
0.833333 1.328083118520e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01
1.16667 9.764783867926e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01
1.5 6.876979953496e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470932e-06 5.706265744738e-05
1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01
2.16667 2.983957613890e+00 2.982233846716e+00 2.101776614196e+01 9.031332911150e+00
2.5 1.835670035543e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299458e-06 1.617537638523e-05
2.83333 1.078309641974e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00
3.16667 6.047271174932e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00
3.5 3.237687664602e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892212e-06 -3.366526094922e-06
3.83333 1.655091654568e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00
4.16667 8.080184013938e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00
4.5 3.768529740313e-02 3.758518697825e-02 2.396241481061e+01 1.582979760724e+00 5.639342372492e-06 -2.476867168244e-06
4.83333 1.679748180460e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00
5.16667 7.158658677381e-03 7.133952391644e-03 2.399286604633e+01 8.331082803354e-01
5.5 2.918406918575e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089512e-06 -4.912290758281e-07
5.83333 1.138704484326e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01
6.16667 4.254614095066e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01
6.5 1.523110829998e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673548e-08
6.83333 5.227158937090e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01
7.16667 1.720693832796e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02
7.5 5.436060938942e-06 5.399649415898e-06 2.399999460027e+01 5.153218579103e-02 1.262649985252e-06 -2.664487783141e-09
7.83333 1.649088196500e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02
8.16667 4.806358161413e-07 4.769214798035e-07 2.399999952305e+01 1.995341519604e-02
8.5 1.346685591699e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268248e-11
8.83333 3.634651795932e-08 3.602679113545e-08 2.399999996396e+01 7.477181955864e-03
9.16667 9.688299811041e-09 9.597461159246e-09 2.399999999039e+01 4.798414843917e-03
9.5 3.521245211305e-09 3.486098607351e-09 2.399999999651e+01 3.529705336616e-03
9.83333 5.266729327194e-09 5.215572366278e-09 2.399999999478e+01 3.350197792357e-03
10.1667 1.826814043527e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03
10.5 6.734157443551e-08 6.676539459886e-08 2.399999993322e+01 6.195634766519e-03
10.8333 2.402572726978e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03
11.1667 8.242629303642e-07 8.180679126566e-07 2.399999918191e+01 1.557488011882e-02
11.5 2.716856872536e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02
11.8333 8.598766108992e-06 8.542755015543e-06 2.399999145719e+01 3.834130428025e-02
12.1667 2.611765409409e-05 2.596020332213e-05 2.399997403971e+01 5.868256892109e-02
12.5 7.608821448518e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02
12.8333 2.124903883306e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01
13.1667 5.685276981636e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01
13.5 1.456485428304e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01
13.8333 3.570725868134e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01
14.1667 8.372605104386e-03 8.344221152564e-03 2.399165577806e+01 5.167533414733e-01
14.5 1.876649315304e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01
14.8333 4.018818935056e-02 4.008209924661e-02 2.395991789935e+01 9.242063091066e-01
15.1667 8.218523045868e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00
15.5 1.604251797218e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00
15.8333 2.987842293275e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00
16.1667 5.307560799654e-01 5.300144684670e-01 2.346998552817e+01 2.387751903539e+00
16.5 8.989923689127e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00
16.8333 1.451577886699e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00
17.1667 2.233968006248e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00
17.5 3.276605593426e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00
17.8333 4.580028375190e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00
18.1667 6.101260771518e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00
18.5 7.746551131291e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00
18.8333 9.375127720227e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00
19.1667 1.081617087842e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00
19.5 1.189712386893e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+00
19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00
0.166667 2.173421305774e+01 2.173403386062e+01 2.265966136452e+00 2.269804666230e+01
0.5 1.732877229921e+01 1.732818349805e+01 6.671816494264e+00 2.011806700216e+01 9.000888655936e-08 3.998622946965e-05
0.833333 1.328083118520e+01 1.327977600372e+01 1.072022398538e+01 1.760855984591e+01
1.16667 9.764783867926e+00 9.763295612541e+00 1.423670437486e+01 1.521226338233e+01
1.5 6.876979953496e+00 6.875203671269e+00 1.712479631571e+01 1.296594983166e+01 1.040652508347e-06 5.706265745151e-05
1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775689e+01 1.089878644678e+01
2.16667 2.983957613890e+00 2.982233846720e+00 2.101776614195e+01 9.031332911126e+00
2.5 1.835670035543e+00 1.834219344991e+00 2.216578064515e+01 7.375218041904e+00 3.202792317384e-06 1.617537637820e-05
2.83333 1.078309641974e+00 1.077193213990e+00 2.292280677772e+01 5.933464823754e+00
3.16667 6.047271174932e-01 6.039348412011e-01 2.339606515202e+01 4.701369003147e+00
3.5 3.237687664602e-01 3.232468743784e-01 2.367675312021e+01 3.667790507022e+00 5.217031898322e-06 -3.366526105468e-06
3.83333 1.655091654568e-01 1.651883636903e-01 2.383481163209e+01 2.816693051599e+00
4.16667 8.080184013938e-02 8.061704169374e-02 2.391938295507e+01 2.128765894909e+00
4.5 3.768529740313e-02 3.758518698196e-02 2.396241481059e+01 1.582979760722e+00 5.639342374260e-06 -2.476867171957e-06
4.83333 1.679748180460e-02 1.674633341958e-02 2.398325366478e+01 1.157961083142e+00
5.16667 7.158658677381e-03 7.133952389501e-03 2.399286604629e+01 8.331082803344e-01
5.5 2.918406918575e-03 2.907101076281e-03 2.399709289797e+01 5.894142528778e-01 4.455972090574e-06 -4.912290738971e-07
5.83333 1.138704484326e-03 1.133794317495e-03 2.399886620500e+01 4.099953343102e-01
6.16667 4.254614095066e-04 4.234343197745e-04 2.399957656520e+01 2.803548753963e-01
6.5 1.523110829998e-04 1.515144734559e-04 2.399984848518e+01 1.884278508342e-01 2.697942284667e-06 -4.814123623066e-08
6.83333 5.227158937090e-05 5.197321094117e-05 2.399994802654e+01 1.244614394092e-01
7.16667 1.720693832796e-05 1.710029247352e-05 2.399998289953e+01 8.078687428780e-02
7.5 5.436060938942e-06 5.399649329853e-06 2.399999460021e+01 5.153218578890e-02 1.262649987381e-06 -2.664487697096e-09
7.83333 1.649088196500e-06 1.637200839026e-06 2.399999836269e+01 3.231618817415e-02
8.16667 4.806358161413e-07 4.769214583283e-07 2.399999952299e+01 1.995341519396e-02
8.5 1.346685591699e-07 1.335566667217e-07 2.399999986637e+01 1.218943044689e-02 2.986653165113e-07 -8.898264277299e-11
8.83333 3.634651795932e-08 3.602678702572e-08 2.399999996391e+01 7.477181954098e-03
9.16667 9.688299811041e-09 9.597459993551e-09 2.399999999035e+01 4.798414842273e-03
9.5 3.521245211305e-09 3.486099726033e-09 2.399999999646e+01 3.529705335038e-03
9.83333 5.266729327194e-09 5.215573622272e-09 2.399999999473e+01 3.350197790833e-03
10.1667 1.826814043527e-08 1.810189407769e-08 2.399999998184e+01 4.187174718005e-03
10.5 6.734157443551e-08 6.676538891465e-08 2.399999993318e+01 6.195634765137e-03
10.8333 2.402572726978e-07 2.383277269947e-07 2.399999976161e+01 9.768547400295e-03
11.1667 8.242629303642e-07 8.180678855293e-07 2.399999918186e+01 1.557488011750e-02
11.5 2.716856872536e-06 2.697812006066e-06 2.399999730210e+01 2.462240289775e-02
11.8333 8.598766108992e-06 8.542754913983e-06 2.399999145713e+01 3.834130427899e-02
12.1667 2.611765409409e-05 2.596020313789e-05 2.399997403965e+01 5.868256891991e-02
12.5 7.608821448518e-05 7.566556897109e-05 2.399992433424e+01 8.822180939102e-02
12.8333 2.124903883306e-04 2.114081363477e-04 2.399978859161e+01 1.302549940488e-01
13.1667 5.685276981636e-04 5.658869116205e-04 2.399943411275e+01 1.888677435751e-01
13.5 1.456485428304e-03 1.450352183710e-03 2.399854964736e+01 2.689553860813e-01
13.8333 3.570725868134e-03 3.557184501303e-03 2.399644281489e+01 3.761678784761e-01
14.1667 8.372605104386e-03 8.344221154090e-03 2.399165577803e+01 5.167533414725e-01
14.5 1.876649315304e-02 1.871009047534e-02 2.398128990844e+01 6.972776485195e-01
14.8333 4.018818935056e-02 4.008209925142e-02 2.395991789933e+01 9.242063091055e-01
15.1667 8.218523045868e-02 8.199665483520e-02 2.391800334335e+01 1.203349228726e+00
15.5 1.604251797218e-01 1.601089608972e-01 2.383989103682e+01 1.539188295216e+00
15.8333 2.987842293275e-01 2.982848391849e-01 2.370171515801e+01 1.934130436523e+00
16.1667 5.307560799654e-01 5.300144684729e-01 2.346998552817e+01 2.387751903536e+00
16.5 8.989923689127e-01 8.979578317854e-01 2.310204216430e+01 2.896119155483e+00
16.8333 1.451577886699e+00 1.450222207360e+00 2.254977778823e+01 3.451283515299e+00
17.1667 2.233968006248e+00 2.232295880183e+00 2.176770411504e+01 4.041046701768e+00
17.5 3.276605593426e+00 3.274654206834e+00 2.072534578821e+01 4.649079665426e+00
17.8333 4.580028375190e+00 4.577852592607e+00 1.942214740254e+01 5.255447192237e+00
18.1667 6.101260771518e+00 6.098908811286e+00 1.790109118428e+01 5.837547513116e+00
18.5 7.746551131291e+00 7.744044346473e+00 1.625595564982e+01 6.371424480902e+00
18.8333 9.375127720227e+00 9.372459479205e+00 1.462754051805e+01 6.833356874070e+00
19.1667 1.081617087842e+01 1.081332896014e+01 1.318667103814e+01 7.201583440730e+00
19.5 1.189712386893e+01 1.189412326749e+01 1.210587673166e+01 7.457991576084e+00
19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377772e+00
-99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00

4
phreeqc3-examples/ex13a
View File

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

48
phreeqc3-examples/ex13a.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712
Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution----------------------------
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
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.494e-19
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.163e-16
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -298,15 +298,12 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters
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
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

8
phreeqc3-examples/ex13ac
View File

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

60
phreeqc3-examples/ex13ac.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712
Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution----------------------------
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
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.494e-19
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.163e-16
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -298,15 +298,12 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 1 6.8e-6 0.3 0.1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution with KNO3 reenters
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
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
PRINT
user_graph false
@ -819,15 +815,12 @@ Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters
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
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

4
phreeqc3-examples/ex13b
View File

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

48
phreeqc3-examples/ex13b.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712
Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution----------------------------
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
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.494e-19
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.163e-16
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -418,15 +418,12 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 1
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters
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
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

4
phreeqc3-examples/ex13c
View File

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

48
phreeqc3-examples/ex13c.out
View File

@ -55,7 +55,7 @@ Initial solution 0.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 191
Density (g/cm³) = 0.99712
Volume (L) = 1.00302
@ -83,7 +83,7 @@ Cl 1.000e-03
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
Na 1.000e-03
@ -95,7 +95,7 @@ O(0) 5.110e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -7.61 -6.04 1.57 NaCl
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -141,7 +141,7 @@ Initial solution 1.
----------------------------Description of solution----------------------------
pH = 7.000
pe = 13.622 Equilibrium with O2(g)
pe = 13.618 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 141
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -166,7 +166,7 @@ Initial solution 1.
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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 9.649e-04 -3.000 -3.016 -0.016 9.01
N(5) 1.000e-03
@ -178,7 +178,7 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
@ -215,7 +215,7 @@ X 1.000e-03 mol
Species Moles alents Fraction Gamma
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
-----------------------------Solution composition------------------------------
@ -227,7 +227,7 @@ X 1.000e-03 mol
----------------------------Description of solution----------------------------
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
Density (g/cm³) = 0.99711
Volume (L) = 1.00301
@ -252,16 +252,16 @@ X 1.000e-03 mol
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -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 9.649e-04 -3.000 -3.016 -0.016 9.01
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
N(0) 1.351e-19
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
N(3) 2.120e-16
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
N(0) 1.494e-19
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
N(3) 2.163e-16
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
N(5) 1.000e-03
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
O(0) 5.111e-04
@ -271,10 +271,10 @@ O(0) 5.111e-04
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -41.29 -44.39 -3.10 H2
H2(g) -41.28 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
N2(g) -15.99 -19.17 -3.18 N2
NH3(g) -66.95 -65.16 1.80 NH3
N2(g) -15.95 -19.13 -3.18 N2
NH3(g) -66.92 -65.12 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
@ -738,15 +738,12 @@ Reading input data for simulation 3.
time_step 3600
boundary_conditions flux flux
diffusion_coefficient 0.0
lengths 0.1
dispersivities 0.015
lengths 20*0.1
dispersivities 20*0.015
stagnant 5
END
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
WARNING:
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
SOLUTION 0 # Original solution reenters
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
-end
END
WARNING:
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...

688
phreeqc3-examples/ex14.out
View File

@ -88,20 +88,20 @@ Initial solution 1. Brine
----------------------------Description of solution----------------------------
pH = 5.713
pe = 14.962 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 242995
Density (g/cm³) = 1.21629
Volume (L) = 1.13700
Viscosity (mPa s) = 1.95446
pe = 14.957 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 243334
Density (g/cm³) = 1.21644
Volume (L) = 1.13686
Viscosity (mPa s) = 1.95122
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
Total alkalinity (eq/kg) = 3.608e-03
Total alkalinity (eq/kg) = 3.607e-03
Total CO2 (mol/kg) = 3.960e-03
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
Iterations = 14
Iterations = 11
Total H = 1.110160e+02
Total O = 5.553674e+01
@ -111,86 +111,88 @@ Initial solution 1. Brine
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00
OH- 8.878e-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
As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0)
AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0)
H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.666e-12 4.619e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.529e-12 7.772e-09 -11.069 -8.109 2.960 (0)
AsO4-3 2.782e-21 1.269e-14 -20.556 -13.896 6.659 (0)
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
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43
HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
CO3-2 4.143e-08 4.635e-09 -7.383 -8.334 -0.951 10.19
(CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87
MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
CO2 3.528e-04 1.064e-03 -3.453 -2.973 0.480 34.43
HCO3- 3.317e-04 1.918e-04 -3.479 -3.717 -0.238 37.31
NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
CO3-2 4.152e-08 4.646e-09 -7.382 -8.333 -0.951 10.19
(CO2)2 3.902e-09 2.080e-08 -8.409 -7.682 0.727 68.87
Ca 4.655e-01
Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 0.740 (0)
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0)
Ca+2 4.625e-01 7.095e-01 -0.335 -0.149 0.186 -13.79
CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0)
CaOH+ 8.684e-09 4.771e-08 -8.061 -7.321 0.740 (0)
Cl 6.642e+00
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
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+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0)
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
Mg+2 1.583e-01 5.202e-01 -0.800 -0.284 0.517 -17.22
MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
MgOH+ 1.223e-06 7.653e-07 -5.913 -6.116 -0.204 (0)
MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
Na+ 5.400e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
O(0) 9.591e-05
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09
H2S 0.000e+00 0.000e+00 -140.852 -140.126 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.019 -141.354 -0.335 23.12
S-2 0.000e+00 0.000e+00 -147.546 -148.559 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -282.256 -281.530 0.727 30.09
S(6) 4.725e-03
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0)
HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16
CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
SO4-2 8.970e-04 4.455e-05 -3.047 -4.351 -1.304 35.42
MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0)
HSO4- 1.527e-09 8.387e-09 -8.816 -8.076 0.740 42.16
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.74 -5.01 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Anhydrite -0.19 -4.50 -4.31 CaSO4
Aragonite -0.15 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -140.97 -143.77 -2.80 CH4
CO2(g) -1.51 -2.97 -1.47 CO2
CH4(g) -140.93 -143.73 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2
Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2
Epsomite -3.63 -5.37 -1.74 MgSO4:7H2O
Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
H2(g) -41.39 -44.49 -3.10 H2
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
Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.26 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
Hexahydrite -3.70 -5.27 -1.57 MgSO4:6H2O
Kieserite -3.58 -4.74 -1.16 MgSO4:H2O
Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -104.21 -99.33 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4
Sulfur -103.67 -98.79 4.88 S
Thenardite -2.94 -2.29 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -230,8 +232,8 @@ Using pure phase assemblage 1.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e-01 1.065e-01 6.536e-03
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-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 -2.953e-03
-----------------------------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
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
Mg 1.642e-01 1.642e-01
Mg 1.639e-01 1.639e-01
Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03
----------------------------Description of solution----------------------------
pH = 5.720 Charge balance
pe = 14.955 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 242932
Density (g/cm³) = 1.21626
Volume (L) = 1.13699
Viscosity (mPa s) = 1.95495
pe = 14.950 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 243276
Density (g/cm³) = 1.21641
Volume (L) = 1.13685
Viscosity (mPa s) = 1.95167
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
Total alkalinity (eq/kg) = 3.625e-03
Total alkalinity (eq/kg) = 3.623e-03
Total CO2 (mol/kg) = 3.968e-03
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
Iterations = 2
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
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00
OH- 9.023e-09 4.168e-09 -8.045 -8.380 -0.335 6.33
H+ 2.710e-06 1.904e-06 -5.567 -5.720 -0.153 0.00
OH- 9.029e-09 4.171e-09 -8.044 -8.380 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0)
H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0)
AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0)
H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 8.675e-12 7.905e-09 -11.062 -8.102 2.960 (0)
H3AsO4 8.520e-12 4.541e-11 -11.070 -10.343 0.727 (0)
AsO4-3 2.878e-21 1.313e-14 -20.541 -13.882 6.659 (0)
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
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43
HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
CO3-2 4.181e-08 4.678e-09 -7.379 -8.330 -0.951 10.19
(CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87
Ca 4.622e-01
Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 0.740 (0)
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0)
MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
CO2 3.448e-04 1.040e-03 -3.462 -2.983 0.480 34.43
HCO3- 3.297e-04 1.907e-04 -3.482 -3.720 -0.238 37.31
NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
CO3-2 4.198e-08 4.697e-09 -7.377 -8.328 -0.951 10.19
(CO2)2 3.727e-09 1.986e-08 -8.429 -7.702 0.727 68.87
Ca 4.626e-01
Ca+2 4.596e-01 7.050e-01 -0.338 -0.152 0.186 -13.79
CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0)
CaOH+ 8.776e-09 4.822e-08 -8.057 -7.317 0.740 (0)
Cl 6.642e+00
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
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.642e-01
Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
MgOH+ 1.271e-06 7.954e-07 -5.896 -6.099 -0.204 (0)
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61
Mg 1.639e-01
Mg+2 1.613e-01 5.298e-01 -0.792 -0.276 0.517 -17.22
MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
MgOH+ 1.267e-06 7.927e-07 -5.897 -6.101 -0.204 (0)
MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
Na+ 5.400e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
O(0) 9.591e-05
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09
H2S 0.000e+00 0.000e+00 -140.866 -140.140 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.026 -141.361 -0.335 23.12
S-2 0.000e+00 0.000e+00 -147.545 -148.559 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -282.284 -281.557 0.727 30.09
S(6) 4.725e-03
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50
SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0)
HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16
CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
SO4-2 8.987e-04 4.464e-05 -3.046 -4.350 -1.304 35.42
MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0)
HSO4- 1.504e-09 8.262e-09 -8.823 -8.083 0.740 42.16
------------------------------Saturation indices-------------------------------
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
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.98 -143.78 -2.80 CH4
CO2(g) -1.52 -2.98 -1.47 CO2
CH4(g) -140.94 -143.74 -2.80 CH4
CO2(g) -1.51 -2.98 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2
Epsomite -3.63 -5.36 -1.74 MgSO4:7H2O
Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
H2(g) -41.39 -44.49 -3.10 H2
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
Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.25 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
Hexahydrite -3.69 -5.26 -1.57 MgSO4:6H2O
Kieserite -3.57 -4.73 -1.16 MgSO4:H2O
Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -104.22 -99.34 4.88 S
Thenardite -2.51 -2.81 -0.30 Na2SO4
Sulfur -103.68 -98.80 4.88 S
Thenardite -2.94 -2.29 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -383,9 +387,9 @@ X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
NaX 9.010e-01 9.010e-01 9.010e-01 0.298
CaX2 4.053e-02 8.105e-02 8.105e-02 0.186
MgX2 8.970e-03 1.794e-02 1.794e-02 0.517
NaX 9.013e-01 9.013e-01 9.013e-01 0.298
CaX2 4.039e-02 8.078e-02 8.078e-02 0.186
MgX2 8.941e-03 1.788e-02 1.788e-02 0.517
------------------------------------------------------
Beginning of initial surface-composition calculations.
@ -396,7 +400,7 @@ Surface 1.
Diffuse Double Layer Surface-Complexation Model
Surf
5.630e-02 Surface charge, eq
5.629e-02 Surface charge, eq
3.018e-01 sigma, C/m²
4.360e-02 psi, V
-1.697e+00 -F*psi/RT
@ -411,11 +415,11 @@ Surf
Species Moles Fraction Molality Molality
SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226
SurfOH 8.727e-03 0.125 8.727e-03 -2.059
SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029
SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150
SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686
SurfO- 2.938e-05 0.000 2.938e-05 -4.532
SurfOH 8.733e-03 0.125 8.733e-03 -2.059
SurfHAsO4- 9.358e-04 0.013 9.358e-04 -3.029
SurfOHAsO4-3 7.091e-04 0.010 7.091e-04 -3.149
SurfH2AsO4 2.059e-04 0.003 2.059e-04 -3.686
SurfO- 2.942e-05 0.000 2.942e-05 -4.531
------------------
End of simulation.
@ -462,18 +466,18 @@ Initial solution 0. 20 x precipitation
----------------------------Description of solution----------------------------
pH = 4.600
pe = 16.022 Equilibrium with O2(g)
pe = 16.018 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 81
Density (g/cm³) = 0.99708
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89050
Viscosity (mPa s) = 0.89049
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
Total alkalinity (eq/kg) = -2.630e-05
Total alkalinity (eq/kg) = -2.631e-05
Total CO2 (mol/kg) = 1.096e-05
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
Iterations = 9
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
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.553 -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
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73
(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
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
CO3-2 4.107e-13 3.558e-13 -12.386 -12.449 -0.062 -3.93
CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Ca 1.916e-04
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64
CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0)
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
Ca+2 1.872e-04 1.621e-04 -3.728 -3.790 -0.062 -18.14
CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0)
CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
CaOH+ 1.111e-12 1.071e-12 -11.954 -11.970 -0.016 (0)
CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
Cl 1.337e-04
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0)
HCl 1.114e-09 1.116e-09 -8.953 -8.953 0.000 (0)
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+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0)
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Mg+2 3.426e-05 2.970e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
MgOH+ 4.448e-12 4.293e-12 -11.352 -11.367 -0.015 (0)
MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Na 1.227e-04
Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
Na+ 1.225e-04 1.181e-04 -3.912 -3.928 -0.016 -1.48
NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73
Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96
O(0) 5.111e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0)
(H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09
H2S 0.000e+00 0.000e+00 -137.253 -137.253 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.578 -139.594 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.850 -147.912 -0.063 (0)
(H2S)2 0.000e+00 0.000e+00 -275.783 -275.783 0.000 30.09
S(6) 2.351e-04
SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
SO4-2 2.283e-04 1.977e-04 -3.641 -3.704 -0.063 14.53
CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
HSO4- 5.007e-07 4.828e-07 -6.300 -6.316 -0.016 40.28
NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0)
Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -3.22 -7.50 -4.28 CaSO4
Aragonite -7.91 -16.24 -8.34 CaCO3
Anhydrite -3.18 -7.49 -4.31 CaSO4
Aragonite -7.90 -16.24 -8.34 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
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
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
Gypsum -2.95 -7.49 -4.55 CaSO4:2H2O
H2(g) -41.28 -44.39 -3.10 H2
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
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
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
Sulfur -100.93 -96.05 4.88 S
Thenardite -11.26 -11.56 -0.30 Na2SO4
Sulfur -100.90 -96.02 4.88 S
Thenardite -12.21 -11.56 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
@ -578,122 +584,124 @@ Using pure phase assemblage 0.
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.032e-03
Calcite 0.00 -8.48 -8.48 1.000e-01 9.974e-02 -2.569e-04
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.031e-03
Calcite 0.00 -8.48 -8.48 1.000e-01 9.975e-02 -2.516e-04
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.377e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.051e-03 7.051e-03
Ca 1.824e-03 1.824e-03
C 7.049e-03 7.049e-03
Ca 1.821e-03 1.821e-03
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
S 2.351e-04 2.351e-04
----------------------------Description of solution----------------------------
pH = 7.047 Charge balance
pe = 13.576 Adjusted to redox equilibrium
pH = 7.046 Charge balance
pe = 13.571 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99746
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89550
Viscosity (mPa s) = 0.89566
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
Total alkalinity (eq/kg) = 5.989e-03
Total CO2 (mol/kg) = 7.051e-03
Total alkalinity (eq/kg) = 5.987e-03
Total CO2 (mol/kg) = 7.049e-03
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
Iterations = 9
Total H = 1.110125e+02
Total O = 5.552478e+01
Total O = 5.552477e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04
H+ 9.823e-08 8.983e-08 -7.008 -7.047 -0.039 0.00
OH- 1.249e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04
H+ 9.828e-08 8.987e-08 -7.008 -7.046 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.051e-03
HCO3- 5.875e-03 5.326e-03 -2.231 -2.274 -0.043 24.65
CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
C(4) 7.049e-03
HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
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
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69
MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
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
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
Ca 1.824e-03
Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50
Ca 1.821e-03
Ca+2 1.768e-03 1.192e-03 -2.753 -2.924 -0.171 -17.93
CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
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)
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0)
CaOH+ 2.437e-09 2.201e-09 -8.613 -8.657 -0.044 (0)
CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0)
Cl 1.337e-04
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
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.411e-03
Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92
H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
Mg 1.413e-03
Mg+2 1.320e-03 8.958e-04 -2.879 -3.048 -0.168 -21.62
MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
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)
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
MgOH+ 3.981e-08 3.618e-08 -7.400 -7.441 -0.041 (0)
Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
Na 1.227e-04
Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Na+ 1.220e-04 1.104e-04 -3.914 -3.957 -0.044 -1.38
NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73
NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98
Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09
HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.943 -148.115 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -285.976 -285.975 0.001 30.09
S(6) 2.351e-04
SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0)
SO4-2 1.852e-04 1.243e-04 -3.732 -3.905 -0.173 14.68
MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98
Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0)
Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96
------------------------------Saturation indices-------------------------------
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
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
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
Epsomite -5.22 -6.95 -1.74 MgSO4:7H2O
Gypsum -2.28 -6.83 -4.55 CaSO4:2H2O
H2(g) -41.28 -44.39 -3.10 H2
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
Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
Hexahydrite -5.39 -6.95 -1.57 MgSO4:6H2O
Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.15 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4
Sulfur -105.99 -101.11 4.88 S
Thenardite -12.47 -11.82 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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
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------------------------------
Diffuse Double Layer Surface-Complexation Model
Surf
2.452e-03 Surface charge, eq
1.314e-02 sigma, C/m²
5.022e-02 psi, V
2.454e-03 Surface charge, eq
1.315e-02 sigma, C/m²
5.023e-02 psi, V
-1.955e+00 -F*psi/RT
1.416e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
@ -962,12 +970,12 @@ Surf
Mole Log
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
SurfO- 4.692e-03 0.067 4.693e-03 -2.329
SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738
SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598
SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694
SurfO- 4.691e-03 0.067 4.691e-03 -2.329
SurfOHAsO4-3 1.827e-03 0.026 1.827e-03 -2.738
SurfHAsO4- 2.523e-06 0.000 2.523e-06 -5.598
SurfH2AsO4 2.027e-08 0.000 2.027e-08 -7.693
-----------------------------Exchange composition------------------------------
@ -976,37 +984,37 @@ X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171
MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168
NaX 9.536e-04 9.536e-04 9.536e-04 -0.043
CaX2 3.366e-01 6.733e-01 6.733e-01 -0.171
MgX2 1.629e-01 3.258e-01 3.258e-01 -0.168
NaX 9.540e-04 9.540e-04 9.540e-04 -0.043
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.837e-10 1.837e-10
C 7.050e-03 7.050e-03
Ca 1.803e-03 1.803e-03
As 1.838e-10 1.838e-10
C 7.048e-03 7.048e-03
Ca 1.799e-03 1.799e-03
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
S 2.351e-04 2.351e-04
----------------------------Description of solution----------------------------
pH = 7.046 Charge balance
pe = 13.576 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602
pe = 13.572 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 601
Density (g/cm³) = 0.99746
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89550
Viscosity (mPa s) = 0.89566
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
Total alkalinity (eq/kg) = 5.987e-03
Total CO2 (mol/kg) = 7.050e-03
Total alkalinity (eq/kg) = 5.985e-03
Total CO2 (mol/kg) = 7.048e-03
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
Iterations = 11
Total H = 1.110125e+02
@ -1018,86 +1026,88 @@ X 1.000e+00 mol
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04
H+ 9.833e-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
As 1.837e-10
HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0)
H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0)
AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0)
H3AsO4 9.752e-16 9.773e-16 -15.011 -15.010 0.001 (0)
As 1.838e-10
HAsO4-2 1.145e-10 7.627e-11 -9.941 -10.118 -0.177 (0)
H2AsO4- 6.927e-11 6.258e-11 -10.159 -10.204 -0.044 (0)
AsO4-3 6.694e-15 2.681e-15 -14.174 -14.572 -0.397 (0)
H3AsO4 9.762e-16 9.783e-16 -15.010 -15.010 0.001 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.050e-03
HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
C(4) 7.048e-03
HCO3- 5.871e-03 5.322e-03 -2.231 -2.274 -0.043 24.65
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
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
CO3-2 4.113e-06 2.776e-06 -5.386 -5.557 -0.171 -3.67
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60
CO3-2 4.110e-06 2.774e-06 -5.386 -5.557 -0.171 -3.67
MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73
(CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87
Ca 1.803e-03
Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
Ca 1.799e-03
Ca+2 1.747e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93
CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60
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 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
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.431e-03
Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0)
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
Mg 1.434e-03
Mg+2 1.339e-03 9.091e-04 -2.873 -3.041 -0.168 -21.62
MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
MgOH+ 4.035e-08 3.668e-08 -7.394 -7.436 -0.041 (0)
Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
Na 1.227e-04
Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Na+ 1.221e-04 1.104e-04 -3.913 -3.957 -0.043 -1.38
NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73
NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98
Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09
HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.943 -148.116 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -285.975 -285.974 0.001 30.09
S(6) 2.351e-04
SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0)
SO4-2 1.851e-04 1.243e-04 -3.733 -3.906 -0.173 14.68
MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98
Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
HSO4- 1.203e-09 1.087e-09 -8.920 -8.964 -0.044 40.34
CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -0.044 (0)
Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96
------------------------------Saturation indices-------------------------------
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
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
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
Epsomite -5.21 -6.95 -1.74 MgSO4:7H2O
Gypsum -2.29 -6.83 -4.55 CaSO4:2H2O
H2(g) -41.28 -44.39 -3.10 H2
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
Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
Hexahydrite -5.38 -6.95 -1.57 MgSO4:6H2O
Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.15 4.88 S
Thenardite -11.53 -11.83 -0.30 Na2SO4
Sulfur -105.99 -101.11 4.88 S
Thenardite -12.47 -11.82 0.65 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.

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

8
phreeqc3-examples/ex15
View File

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

24
phreeqc3-examples/ex15.out
View File

@ -141,12 +141,12 @@ Reading input data for simulation 1.
-end -end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 10
lengths 1
lengths 10*1
shifts 20
time_step 3600
flow_direction forward
boundary_conditions flux flux
dispersivities .05
dispersivities 10*.05
correct_disp true
diffusion_coefficient 0.0
punch_cells 10
@ -154,21 +154,17 @@ Reading input data for simulation 1.
print_cells 10
print_frequency 5
COPY solution 101 0 # initial column solution becomes influent
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
END
WARNING:
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 55
COPY cell 100 0 # for the 20 cell model...
COPY cell 101 1-20
END
WARNING:
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
USER_PUNCH
start
@ -198,13 +194,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
-end
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
cells 20
lengths 0.5
lengths 20*0.5
shifts 40
initial_time 0
time_step 1800
flow_direction forward
boundary_conditions flux flux
dispersivities .05
dispersivities 20*.05
correct_disp true
diffusion_coefficient 0.0
punch_cells 20
@ -212,19 +208,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
print_cells 20
print_frequency 10
COPY cell 101 0
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
WARNING:
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
TRANSPORT Last 55 hours with background infilling solution
shifts 110
END
WARNING:
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...

2
phreeqc3-examples/ex15.sel
View File

@ -4,7 +4,7 @@
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04
1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8356e-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 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04

8
phreeqc3-examples/ex15a
View File

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

24
phreeqc3-examples/ex15a.out
View File

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

8
phreeqc3-examples/ex15b
View File

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

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