mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Merge tag 'v3.8.8' into merge-upstream
This commit is contained in:
Max Lübke
commit
6f356bb9b6
30
.github/subtrees.json
vendored
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30
.github/subtrees.json
vendored
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@ -0,0 +1,30 @@
|
|||||||
|
[
|
||||||
|
{
|
||||||
|
"prefix": "src",
|
||||||
|
"repo": "usgs-coupled-subtrees/iphreeqc-src"
|
||||||
|
},
|
||||||
|
{
|
||||||
|
"prefix": "examples/c",
|
||||||
|
"repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-c"
|
||||||
|
},
|
||||||
|
{
|
||||||
|
"prefix": "examples/com",
|
||||||
|
"repo": "usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com"
|
||||||
|
},
|
||||||
|
{
|
||||||
|
"prefix": "examples/fortran",
|
||||||
|
"repo": "usgs-coupled-subtrees/phreeqc-COMManuscript-CGfinal-examples-fortran"
|
||||||
|
},
|
||||||
|
{
|
||||||
|
"prefix": "database",
|
||||||
|
"repo": "usgs-coupled-subtrees/phreeqc3-database"
|
||||||
|
},
|
||||||
|
{
|
||||||
|
"prefix": "phreeqc3-doc",
|
||||||
|
"repo": "usgs-coupled-subtrees/phreeqc3-doc"
|
||||||
|
},
|
||||||
|
{
|
||||||
|
"prefix": "phreeqc3-examples",
|
||||||
|
"repo": "usgs-coupled-subtrees/phreeqc3-examples"
|
||||||
|
}
|
||||||
|
]
|
||||||
7
.github/superprojects.json
vendored
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7
.github/superprojects.json
vendored
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@ -0,0 +1,7 @@
|
|||||||
|
{
|
||||||
|
"usgs-coupled-subtrees/iphreeqc": {
|
||||||
|
"superprojects": [
|
||||||
|
"usgs-coupled-subtrees/webmod"
|
||||||
|
]
|
||||||
|
}
|
||||||
|
}
|
||||||
19
.github/workflows/lint-subtrees.yml
vendored
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19
.github/workflows/lint-subtrees.yml
vendored
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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
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16
.github/workflows/lint-superprojects.yml
vendored
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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
37
.github/workflows/subtree.yml
vendored
Normal 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 }}
|
||||||
@ -226,6 +226,9 @@ if (NOT IPHREEQC_ENABLE_MODULE)
|
|||||||
)
|
)
|
||||||
endif()
|
endif()
|
||||||
|
|
||||||
|
# c++14
|
||||||
|
target_compile_features(IPhreeqc PUBLIC cxx_std_14)
|
||||||
|
|
||||||
set(IPhreeqc_Headers
|
set(IPhreeqc_Headers
|
||||||
${PROJECT_SOURCE_DIR}/src/IPhreeqc.h
|
${PROJECT_SOURCE_DIR}/src/IPhreeqc.h
|
||||||
${PROJECT_SOURCE_DIR}/src/IPhreeqc.hpp
|
${PROJECT_SOURCE_DIR}/src/IPhreeqc.hpp
|
||||||
|
|||||||
@ -42,7 +42,7 @@ ReleaseDll_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
|
|||||||
Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
|
Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
|
||||||
Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
|
Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB
|
||||||
|
|
||||||
# Implictly linked object files...
|
# Implicitly linked object files...
|
||||||
DebugDll_Implicitly_Linked_Objects=
|
DebugDll_Implicitly_Linked_Objects=
|
||||||
DebugDll_Implicitly_Linked_Objects=
|
DebugDll_Implicitly_Linked_Objects=
|
||||||
Debug_Implicitly_Linked_Objects=
|
Debug_Implicitly_Linked_Objects=
|
||||||
|
|||||||
@ -32,7 +32,7 @@ citEntry(entry="Article",
|
|||||||
journal = "Computers & Geosciences",
|
journal = "Computers & Geosciences",
|
||||||
volume = "37",
|
volume = "37",
|
||||||
pages = "1653-1663",
|
pages = "1653-1663",
|
||||||
url = "http://dx.doi.org/10.1016/j.cageo.2011.02.005",
|
url = "https://dx.doi.org/10.1016/j.cageo.2011.02.005",
|
||||||
|
|
||||||
textVersion =
|
textVersion =
|
||||||
paste("Charlton, S.R., and Parkhurst, D.L, 2011, Modules based ",
|
paste("Charlton, S.R., and Parkhurst, D.L, 2011, Modules based ",
|
||||||
|
|||||||
@ -4,9 +4,35 @@ Version: @VERSION@
|
|||||||
License: GPL-3
|
License: GPL-3
|
||||||
NeedsCompilation: yes
|
NeedsCompilation: yes
|
||||||
Depends: R (>= 3.5.0)
|
Depends: R (>= 3.5.0)
|
||||||
Author: S.R. Charlton [aut, cre], D.L. Parkhurst [aut], and C.A.J. Appelo [aut], with contributions
|
Authors@R:
|
||||||
from D. Gillespie [ctb] for Chipmunk BASIC and S.D. Cohen [ctb], A.C. Hindmarsh [ctb],
|
c(person(given = "S.R.",
|
||||||
R. Serban [ctb], D. Shumaker [ctb], and A.G. Taylor [ctb] for CVODE/SUNDIALS
|
family = "Charlton",
|
||||||
|
role = c("aut", "cre"),
|
||||||
|
email = "charlton@usgs.gov"),
|
||||||
|
person(given = "D.L.",
|
||||||
|
family = "Parkhurst",
|
||||||
|
role = "aut"),
|
||||||
|
person(given = "C.A.J.",
|
||||||
|
family = "Appelo",
|
||||||
|
role = "aut"),
|
||||||
|
person(given = c("with", "contributions", "from", "D.", "Gillespie", "for", "Chipmunk"),
|
||||||
|
family = "BASIC",
|
||||||
|
role = "aut"),
|
||||||
|
person(given = "S.D.",
|
||||||
|
family = "Cohen",
|
||||||
|
role = "aut"),
|
||||||
|
person(given = "A.C.",
|
||||||
|
family = "Hindmarsh",
|
||||||
|
role = "aut"),
|
||||||
|
person(given = "R.",
|
||||||
|
family = "Serban",
|
||||||
|
role = "aut"),
|
||||||
|
person(given = "D.",
|
||||||
|
family = "Shumaker",
|
||||||
|
role = "aut"),
|
||||||
|
person(given = c("A.G.", "Taylor", "for"),
|
||||||
|
family = "CVODE/SUNDIALS",
|
||||||
|
role = "aut"))
|
||||||
URL: https://www.usgs.gov/software/phreeqc-version-3
|
URL: https://www.usgs.gov/software/phreeqc-version-3
|
||||||
Description: A geochemical modeling program developed by the US Geological
|
Description: A geochemical modeling program developed by the US Geological
|
||||||
Survey that is designed to perform a wide variety of aqueous geochemical
|
Survey that is designed to perform a wide variety of aqueous geochemical
|
||||||
|
|||||||
@ -42,6 +42,7 @@ DBS = \
|
|||||||
phreeqc.ascii \
|
phreeqc.ascii \
|
||||||
pitzer.ascii \
|
pitzer.ascii \
|
||||||
sit.ascii \
|
sit.ascii \
|
||||||
|
stimela.ascii \
|
||||||
Tipping_Hurley.ascii \
|
Tipping_Hurley.ascii \
|
||||||
wateq4f.ascii
|
wateq4f.ascii
|
||||||
|
|
||||||
@ -885,7 +886,7 @@ $(IDEST):
|
|||||||
$(DEST):
|
$(DEST):
|
||||||
mkdir $(DEST)
|
mkdir $(DEST)
|
||||||
|
|
||||||
# Force directory creation everytime make is executed
|
# Force directory creation every time make is executed
|
||||||
# see https://www.cmcrossroads.com/article/making-directories-gnu-make
|
# see https://www.cmcrossroads.com/article/making-directories-gnu-make
|
||||||
|
|
||||||
$(shell mkdir -p $(TOPDIR)/R)
|
$(shell mkdir -p $(TOPDIR)/R)
|
||||||
|
|||||||
@ -25,6 +25,7 @@ phreeqc_rates.dat <- scan("phreeqc_rates.ascii",
|
|||||||
PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n")
|
PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n")
|
||||||
pitzer.dat <- scan("pitzer.ascii", what="", sep="\n")
|
pitzer.dat <- scan("pitzer.ascii", what="", sep="\n")
|
||||||
sit.dat <- scan("sit.ascii", what="", sep="\n")
|
sit.dat <- scan("sit.ascii", what="", sep="\n")
|
||||||
|
stimela.dat <- scan("stimela.ascii", what="", sep="\n")
|
||||||
Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n")
|
Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n")
|
||||||
phreeqc.dat <- scan("phreeqc.ascii", what="", sep="\n")
|
phreeqc.dat <- scan("phreeqc.ascii", what="", sep="\n")
|
||||||
wateq4f.dat <- scan("wateq4f.ascii", what="", sep="\n")
|
wateq4f.dat <- scan("wateq4f.ascii", what="", sep="\n")
|
||||||
|
|||||||
@ -32,7 +32,7 @@
|
|||||||
##' # plot the results
|
##' # plot the results
|
||||||
##' attach(so$n1)
|
##' attach(so$n1)
|
||||||
##' title <- "Gypsum-Anhydrite Stability"
|
##' title <- "Gypsum-Anhydrite Stability"
|
||||||
##' xlabel <- "Temperature, in degrees celcius"
|
##' xlabel <- "Temperature, in degrees celsius"
|
||||||
##' ylabel <- "Saturation index"
|
##' ylabel <- "Saturation index"
|
||||||
##' plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel,
|
##' plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel,
|
||||||
##' col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0))
|
##' col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0))
|
||||||
@ -338,7 +338,7 @@ function() {
|
|||||||
##' @useDynLib phreeqc, .registration = TRUE
|
##' @useDynLib phreeqc, .registration = TRUE
|
||||||
##' @return TRUE if log messages are currently being stored as a character vector.
|
##' @return TRUE if log messages are currently being stored as a character vector.
|
||||||
##' @family Log
|
##' @family Log
|
||||||
##' @references \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @references \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##'
|
##'
|
||||||
phrGetLogStringsOn <-
|
phrGetLogStringsOn <-
|
||||||
function() {
|
function() {
|
||||||
@ -1386,7 +1386,7 @@ function(nuser, value) {
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage Amm.dat # phrLoadDatabaseString(Amm.dat)
|
##' @usage Amm.dat # phrLoadDatabaseString(Amm.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1401,7 +1401,7 @@ NULL
|
|||||||
##' The database has been reformatted for use by \code{\link{phrLoadDatabaseString}}.
|
##' The database has been reformatted for use by \code{\link{phrLoadDatabaseString}}.
|
||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage ColdChem.dat # phrLoadDatabaseString(ColdChem.dat)
|
##' @usage ColdChem.dat # phrLoadDatabaseString(ColdChem.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1433,7 +1433,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat)
|
##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1464,7 +1464,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage iso.dat # phrLoadDatabaseString(iso.dat)
|
##' @usage iso.dat # phrLoadDatabaseString(iso.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1481,7 +1481,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
|
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage Kinec_v3.dat # phrLoadDatabaseString(Kinec_v3.dat)
|
##' @usage Kinec_v3.dat # phrLoadDatabaseString(Kinec_v3.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1498,7 +1498,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
|
##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation).
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage Kinec.v2.dat # phrLoadDatabaseString(Kinec.v2.dat)
|
##' @usage Kinec.v2.dat # phrLoadDatabaseString(Kinec.v2.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1528,7 +1528,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage minteq.dat # phrLoadDatabaseString(minteq.dat)
|
##' @usage minteq.dat # phrLoadDatabaseString(minteq.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1543,7 +1543,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage minteq.v4.dat # phrLoadDatabaseString(minteq.v4.dat)
|
##' @usage minteq.v4.dat # phrLoadDatabaseString(minteq.v4.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1564,7 +1564,7 @@ NULL
|
|||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references Hermanska and others (2023), Palandri and Kharaka (2004),
|
##' @references Hermanska and others (2023), Palandri and Kharaka (2004),
|
||||||
##' and Sverdrup and others (2019).
|
##' and Sverdrup and others (2019).
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage phreeqc_rates.dat # phrLoadDatabaseString(phreeqc_rates.dat)
|
##' @usage phreeqc_rates.dat # phrLoadDatabaseString(phreeqc_rates.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1577,7 +1577,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://thermoddem.brgm.fr/}
|
##' @references \url{https://thermoddem.brgm.fr/}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat
|
##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat
|
||||||
##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat)
|
##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat)
|
||||||
NULL
|
NULL
|
||||||
@ -1593,7 +1593,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat)
|
##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1608,7 +1608,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage pitzer.dat # phrLoadDatabaseString(pitzer.dat)
|
##' @usage pitzer.dat # phrLoadDatabaseString(pitzer.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1624,13 +1624,26 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage sit.dat # phrLoadDatabaseString(sit.dat)
|
##' @usage sit.dat # phrLoadDatabaseString(sit.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
##' @name stimela.dat
|
||||||
|
##' @title The stimela.dat database.
|
||||||
|
##' @description stimela.dat is a database for use in drinking-water and waste-water
|
||||||
|
##' treatment from Peter de Moel and Omnisys. The database has been reformatted
|
||||||
|
##' for use by \code{\link{phrLoadDatabaseString}}.
|
||||||
|
##' @docType data
|
||||||
|
##' @family Databases
|
||||||
|
##' @usage stimela.dat # phrLoadDatabaseString(stimela.dat)
|
||||||
|
##' @keywords dataset
|
||||||
|
NULL
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
##' @name Tipping_Hurley.dat
|
##' @name Tipping_Hurley.dat
|
||||||
##' @title The Tipping_Hurley.dat database
|
##' @title The Tipping_Hurley.dat database
|
||||||
##' @description Tipping_Hurley.dat is a database for organic-ligand
|
##' @description Tipping_Hurley.dat is a database for organic-ligand
|
||||||
@ -1651,7 +1664,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Databases
|
##' @family Databases
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat)
|
##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat)
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
NULL
|
NULL
|
||||||
@ -1668,7 +1681,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1689,7 +1702,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1721,7 +1734,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1753,7 +1766,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1780,7 +1793,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1806,7 +1819,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1841,7 +1854,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1866,7 +1879,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1905,7 +1918,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1933,7 +1946,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1960,7 +1973,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -1995,7 +2008,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2025,7 +2038,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2058,7 +2071,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2088,7 +2101,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2121,7 +2134,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2153,7 +2166,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2195,7 +2208,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2223,7 +2236,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2259,7 +2272,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2291,7 +2304,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
@ -2324,7 +2337,7 @@ NULL
|
|||||||
##' @docType data
|
##' @docType data
|
||||||
##' @family Examples
|
##' @family Examples
|
||||||
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf}
|
||||||
##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc}
|
##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/}
|
||||||
##' @keywords dataset
|
##' @keywords dataset
|
||||||
##' @examples
|
##' @examples
|
||||||
##'
|
##'
|
||||||
|
|||||||
@ -1606,7 +1606,7 @@ so <- phrGetSelectedOutput()
|
|||||||
# plot the results
|
# plot the results
|
||||||
attach(so$n1)
|
attach(so$n1)
|
||||||
title <- "Gypsum-Anhydrite Stability"
|
title <- "Gypsum-Anhydrite Stability"
|
||||||
xlabel <- "Temperature, in degrees celcius"
|
xlabel <- "Temperature, in degrees celsius"
|
||||||
ylabel <- "Saturation index"
|
ylabel <- "Saturation index"
|
||||||
plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel,
|
plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel,
|
||||||
col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0))
|
col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0))
|
||||||
|
|||||||
1
README.md
Normal file
1
README.md
Normal file
@ -0,0 +1 @@
|
|||||||
|
# IPhreeqc 
|
||||||
1
database/.github/subtrees.json
vendored
Normal file
1
database/.github/subtrees.json
vendored
Normal file
@ -0,0 +1 @@
|
|||||||
|
[]
|
||||||
11
database/.github/superprojects.json
vendored
Normal file
11
database/.github/superprojects.json
vendored
Normal 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
19
database/.github/workflows/lint-subtrees.yml
vendored
Normal 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
20
database/.github/workflows/lint-superprojects.yml
vendored
Normal 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
37
database/.github/workflows/subtree.yml
vendored
Normal 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
182
database/Amm.dat
@ -1,8 +1,4 @@
|
|||||||
# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
|
# Amm.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
|
||||||
# Created 22 May 2024 19:55:37
|
|
||||||
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
|
|
||||||
|
|
||||||
# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
|
|
||||||
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
|
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
|
||||||
# Details are given at the end of this file.
|
# Details are given at the end of this file.
|
||||||
|
|
||||||
@ -70,7 +66,7 @@ H+ = H+
|
|||||||
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
|
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
|
||||||
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
|
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
|
||||||
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
|
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
|
||||||
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
|
# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
|
||||||
|
|
||||||
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
||||||
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
||||||
@ -80,7 +76,7 @@ H+ = H+
|
|||||||
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
||||||
e- = e-
|
e- = e-
|
||||||
H2O = H2O
|
H2O = H2O
|
||||||
-dw 2.299e-9 -254
|
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
|
||||||
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
||||||
Li+ = Li+
|
Li+ = Li+
|
||||||
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
||||||
@ -111,9 +107,9 @@ Ca+2 = Ca+2
|
|||||||
-dw 0.792e-9 34 5.411 0 1.046
|
-dw 0.792e-9 34 5.411 0 1.046
|
||||||
Sr+2 = Sr+2
|
Sr+2 = Sr+2
|
||||||
-gamma 5.26 0.121
|
-gamma 5.26 0.121
|
||||||
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
|
||||||
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
|
||||||
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
|
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
|
||||||
Ba+2 = Ba+2
|
Ba+2 = Ba+2
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
-gamma 4 0.153 # Barite solubility
|
-gamma 4 0.153 # Barite solubility
|
||||||
@ -147,10 +143,10 @@ CO3-2 = CO3-2
|
|||||||
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
||||||
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
||||||
SO4-2 = SO4-2
|
SO4-2 = SO4-2
|
||||||
-gamma 5 -0.04
|
-gamma 5.0 -0.04
|
||||||
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
|
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
|
||||||
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
|
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
|
||||||
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
|
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
|
||||||
NO3- = NO3-
|
NO3- = NO3-
|
||||||
-gamma 3 0
|
-gamma 3 0
|
||||||
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
||||||
@ -159,7 +155,7 @@ NO3- = NO3-
|
|||||||
AmmH+ = AmmH+
|
AmmH+ = AmmH+
|
||||||
-gamma 2.5 0
|
-gamma 2.5 0
|
||||||
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
||||||
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
|
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
-dw 1.98e-9 203 1.47 2.644 6.81e-2
|
-dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
H3BO3 = H3BO3
|
H3BO3 = H3BO3
|
||||||
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
||||||
@ -174,7 +170,7 @@ F- = F-
|
|||||||
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
|
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
|
||||||
-dw 1.46e-9 -36 4.352
|
-dw 1.46e-9 -36 4.352
|
||||||
Br- = Br-
|
Br- = Br-
|
||||||
-gamma 3 0
|
-gamma 3 0.045
|
||||||
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
|
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
|
||||||
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
|
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
|
||||||
-dw 2.09e-9 208 3.5 0 0.5737
|
-dw 2.09e-9 208 3.5 0 0.5737
|
||||||
@ -203,21 +199,21 @@ Mtg = Mtg # CH4
|
|||||||
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
|
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
|
||||||
-dw 1.85e-9
|
-dw 1.85e-9
|
||||||
Ntg = Ntg # N2
|
Ntg = Ntg # N2
|
||||||
-Vm 7 # Pray et al., 1952, IEC 44 1146
|
-Vm 7 # Pray et al., 1952, IEC 44, 1146
|
||||||
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
||||||
H2Sg = H2Sg # H2S
|
H2Sg = H2Sg # H2S
|
||||||
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
|
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
|
||||||
-dw 2.1e-9
|
-dw 2.1e-9
|
||||||
# aqueous species
|
# aqueous species
|
||||||
H2O = OH- + H+
|
H2O = OH- + H+
|
||||||
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
|
||||||
-gamma 3.5 0
|
-gamma 3.5 0
|
||||||
|
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
||||||
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
||||||
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
||||||
-dw 5.27e-9 478 0.8695
|
-dw 5.27e-9 478 0.8695
|
||||||
2 H2O = O2 + 4 H+ + 4 e-
|
2 H2O = O2 + 4 H+ + 4 e-
|
||||||
-log_k -86.08
|
-log_k -86.06; -delta_h 138.43 kcal
|
||||||
-delta_h 134.79 kcal
|
-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
|
||||||
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
||||||
-dw 2.35e-9
|
-dw 2.35e-9
|
||||||
2 H+ + 2 e- = H2
|
2 H+ + 2 e- = H2
|
||||||
@ -308,7 +304,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
|
|||||||
# -delta_h -187.055 kcal
|
# -delta_h -187.055 kcal
|
||||||
# -gamma 2.5 0
|
# -gamma 2.5 0
|
||||||
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
||||||
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
|
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
|
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
AmmH+ = Amm + H+
|
AmmH+ = Amm + H+
|
||||||
#NH4+ = NH3 + H+
|
#NH4+ = NH3 + H+
|
||||||
@ -316,15 +312,15 @@ AmmH+ = Amm + H+
|
|||||||
-delta_h 12.48 kcal
|
-delta_h 12.48 kcal
|
||||||
-analytic 0.6322 -0.001225 -2835.76
|
-analytic 0.6322 -0.001225 -2835.76
|
||||||
-Vm 6.69 2.8 3.58 -2.88 1.43
|
-Vm 6.69 2.8 3.58 -2.88 1.43
|
||||||
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
|
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
|
||||||
-dw 2.28e-9
|
-dw 2.28e-9
|
||||||
AmmH+ + SO4-2 = AmmHSO4-
|
AmmH+ + SO4-2 = AmmHSO4-
|
||||||
#NH4+ + SO4-2 = NH4SO4-
|
#NH4+ + SO4-2 = NH4SO4-
|
||||||
-gamma 2.08 -0.0416
|
-gamma 3.64 -4.75e-2
|
||||||
-log_k 1.211; -delta_h 8.56 kJ
|
-log_k 1.276; -delta_h -3.24 kcal
|
||||||
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
|
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
|
||||||
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
|
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
|
||||||
-dw 0.9e-9 100 2.1 2 0
|
-dw 1.56e-9 498 25 0.5 0.684
|
||||||
H3BO3 = H2BO3- + H+
|
H3BO3 = H2BO3- + H+
|
||||||
-log_k -9.24
|
-log_k -9.24
|
||||||
-delta_h 3.224 kcal
|
-delta_h 3.224 kcal
|
||||||
@ -376,13 +372,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
|
|||||||
-log_k 10.91; -delta_h 4.38 kcal
|
-log_k 10.91; -delta_h 4.38 kcal
|
||||||
-analytic -6.009 3.377e-2 2044
|
-analytic -6.009 3.377e-2 2044
|
||||||
-gamma 6 0
|
-gamma 6 0
|
||||||
-Vm 30.19 .01 5.75 -2.78 .308 5.4
|
-Vm 3.19 .01 5.75 -2.78 .308 5.4
|
||||||
-dw 5.06e-10
|
-dw 5.06e-10
|
||||||
Ca+2 + SO4-2 = CaSO4
|
Ca+2 + SO4-2 = CaSO4
|
||||||
-log_k 2.25
|
-gamma 0 4.45e-2
|
||||||
-delta_h 1.325 kcal
|
-log_k 2.14; -delta_h 24.4
|
||||||
-dw 4.71e-10
|
-analytical_expression 1.478 8.29e-3 -538.2
|
||||||
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
|
-vm 2.7 2 2 -3.7
|
||||||
|
-dw 4.71e-9
|
||||||
Ca+2 + HSO4- = CaHSO4+
|
Ca+2 + HSO4- = CaHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Ca+2 + PO4-3 = CaPO4-
|
Ca+2 + PO4-3 = CaPO4-
|
||||||
@ -419,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
|
|||||||
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
||||||
-dw 4.78e-10
|
-dw 4.78e-10
|
||||||
Mg+2 + SO4-2 = MgSO4
|
Mg+2 + SO4-2 = MgSO4
|
||||||
-gamma 0 0.2
|
-gamma 0 0.20
|
||||||
-log_k 2.42; -delta_h 19 kJ
|
-log_k 2.42; -delta_h 19.0
|
||||||
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm 8.65 -10.21 29.58 -18.6 1.061
|
-Vm 11.92 -27.758 29.752 -10.302 -0.1
|
||||||
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
|
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
|
||||||
-dw 4.45e-10
|
-dw 4.45e-10
|
||||||
SO4-2 + MgSO4 = Mg(SO4)2-2
|
SO4-2 + MgSO4 = Mg(SO4)2-2
|
||||||
-gamma 7 0.047
|
-gamma 7 0.047
|
||||||
-log_k 0.52; -delta_h -13.6 kJ
|
-log_k 0.52; -delta_h -13.6
|
||||||
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
|
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
|
||||||
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
|
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
|
||||||
-dw 0.845e-9 -200 8 0 0.965
|
-dw 1.11e-9 -500 3.5 0.5 0.731
|
||||||
Mg+2 + PO4-3 = MgPO4-
|
Mg+2 + PO4-3 = MgPO4-
|
||||||
-log_k 6.589
|
-log_k 6.589
|
||||||
-delta_h 3.1 kcal
|
-delta_h 3.1 kcal
|
||||||
@ -457,12 +454,19 @@ Na+ + HCO3- = NaHCO3
|
|||||||
-viscosity -4e-2 -2.717 1.67e-5
|
-viscosity -4e-2 -2.717 1.67e-5
|
||||||
-dw 6.73e-10
|
-dw 6.73e-10
|
||||||
Na+ + SO4-2 = NaSO4-
|
Na+ + SO4-2 = NaSO4-
|
||||||
-gamma 5.5 0
|
-gamma 3.5 0.1072
|
||||||
-log_k 0.6; -delta_h -14.4 kJ
|
-log_k 0.94; -delta_h 8.23
|
||||||
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
|
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
|
||||||
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
|
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
|
||||||
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
|
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
|
||||||
-dw 1.13e-9 -23 8.5 0.392 0.521
|
-dw 4e-10 -200 3.5 0.5 0.5
|
||||||
|
2 Na+ + SO4-2 = Na2SO4
|
||||||
|
-gamma 0 8.85e-2
|
||||||
|
-log_k -2.37; -delta_h 82
|
||||||
|
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
|
||||||
|
-Vm 9.405 -15.5 25 8.4 0.25
|
||||||
|
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
|
||||||
|
-dw 0.8e-9
|
||||||
Na+ + HPO4-2 = NaHPO4-
|
Na+ + HPO4-2 = NaHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -477,11 +481,11 @@ K+ + HCO3- = KHCO3
|
|||||||
-viscosity 0.7 -1.289 9e-2
|
-viscosity 0.7 -1.289 9e-2
|
||||||
K+ + SO4-2 = KSO4-
|
K+ + SO4-2 = KSO4-
|
||||||
-gamma 5.4 0.19
|
-gamma 5.4 0.19
|
||||||
-log_k 0.6; -delta_h -10.4 kJ
|
-log_k 1.18; -delta_h 3
|
||||||
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
||||||
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
|
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
|
||||||
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
|
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
|
||||||
-dw 0.9e-9 63 8.48 0 1.8
|
-dw 1.22e-9 100 25 0.5 2.5
|
||||||
K+ + HPO4-2 = KHPO4-
|
K+ + HPO4-2 = KHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -501,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
|
|||||||
Fe+2 + HCO3- = FeHCO3+
|
Fe+2 + HCO3- = FeHCO3+
|
||||||
-log_k 2
|
-log_k 2
|
||||||
Fe+2 + SO4-2 = FeSO4
|
Fe+2 + SO4-2 = FeSO4
|
||||||
-log_k 2.25
|
-log_k 2.25; -delta_h 3.23 kcal
|
||||||
-delta_h 3.23 kcal
|
-Vm 5.8 6.5 3.7 -3 -0.09
|
||||||
-Vm -13 0 123
|
|
||||||
Fe+2 + HSO4- = FeHSO4+
|
Fe+2 + HSO4- = FeHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Fe+2 + 2 HS- = Fe(HS)2
|
Fe+2 + 2 HS- = Fe(HS)2
|
||||||
@ -605,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
|
|||||||
-log_k 1.95
|
-log_k 1.95
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
Mn+2 + SO4-2 = MnSO4
|
Mn+2 + SO4-2 = MnSO4
|
||||||
-log_k 2.25
|
-gamma 0 -0.098
|
||||||
-delta_h 3.37 kcal
|
-log_k 1.408; -delta_h 21.55
|
||||||
-Vm -1.31 -1.83 62.3 -2.7
|
-Vm 1.88 6.5 10 -3 0.1
|
||||||
Mn+2 + 2 NO3- = Mn(NO3)2
|
Mn+2 + 2 NO3- = Mn(NO3)2
|
||||||
-log_k 0.6
|
-log_k 0.6
|
||||||
-delta_h -0.396 kcal
|
-delta_h -0.396 kcal
|
||||||
@ -700,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
|
|||||||
-delta_h 5.56 kcal
|
-delta_h 5.56 kcal
|
||||||
-analytic -3.0938 0.013669
|
-analytic -3.0938 0.013669
|
||||||
Ba+2 + SO4-2 = BaSO4
|
Ba+2 + SO4-2 = BaSO4
|
||||||
-log_k 2.7
|
-log_k 3.457; -delta_h 26.15
|
||||||
|
-vm -6.25 24.66 -4.38 10.97 0.5
|
||||||
Sr+2 + H2O = SrOH+ + H+
|
Sr+2 + H2O = SrOH+ + H+
|
||||||
-log_k -13.29
|
-log_k -13.29
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
@ -819,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
|
|||||||
Zn+2 + HCO3- = ZnHCO3+
|
Zn+2 + HCO3- = ZnHCO3+
|
||||||
-log_k 2.1
|
-log_k 2.1
|
||||||
Zn+2 + SO4-2 = ZnSO4
|
Zn+2 + SO4-2 = ZnSO4
|
||||||
-log_k 2.37
|
-gamma 0 0.1
|
||||||
-delta_h 1.36 kcal
|
-log_k 2.26; -delta_h 16.15
|
||||||
-Vm 2.51 0 18.8
|
-Vm 0.409 6.5 2 -3 0
|
||||||
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
||||||
-log_k 3.28
|
-gamma 0.59 0.1
|
||||||
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
|
-log_k 1.15; -delta_h 17.52
|
||||||
|
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
|
||||||
Zn+2 + Br- = ZnBr+
|
Zn+2 + Br- = ZnBr+
|
||||||
-log_k -0.58
|
-log_k -0.58
|
||||||
Zn+2 + 2 Br- = ZnBr2
|
Zn+2 + 2 Br- = ZnBr2
|
||||||
@ -870,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
|
|||||||
Cd+2 + HCO3- = CdHCO3+
|
Cd+2 + HCO3- = CdHCO3+
|
||||||
-log_k 1.5
|
-log_k 1.5
|
||||||
Cd+2 + SO4-2 = CdSO4
|
Cd+2 + SO4-2 = CdSO4
|
||||||
-log_k 2.46
|
-gamma 0 0.1
|
||||||
-delta_h 1.08 kcal
|
-log_k 1.016; -delta_h 6.84
|
||||||
-Vm 10.4 0 57.9
|
-Vm 2.11 6.5 10 -3 0.1
|
||||||
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
||||||
-log_k 3.5
|
-gamma 5.201 -0.1
|
||||||
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
|
-log_k 2.688; -delta_h 0.19
|
||||||
|
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
|
||||||
Cd+2 + Br- = CdBr+
|
Cd+2 + Br- = CdBr+
|
||||||
-log_k 2.17
|
-log_k 2.17
|
||||||
-delta_h -0.81 kcal
|
-delta_h -0.81 kcal
|
||||||
@ -995,29 +1001,24 @@ Witherite
|
|||||||
-Vm 46
|
-Vm 46
|
||||||
Gypsum
|
Gypsum
|
||||||
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||||
-log_k -4.58
|
-log_k -4.55; -delta_h -6.70
|
||||||
-delta_h -0.109 kcal
|
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
|
||||||
-analytic 68.2401 0 -3221.51 -25.0627
|
-Vm 73.9
|
||||||
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
|
|
||||||
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
|
|
||||||
Anhydrite
|
Anhydrite
|
||||||
CaSO4 = Ca+2 + SO4-2
|
CaSO4 = Ca+2 + SO4-2
|
||||||
-log_k -4.36
|
log_k -4.25; -delta_h -22.4
|
||||||
-delta_h -1.71 kcal
|
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
||||||
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
|
||||||
-Vm 46.1 # 136.14 / 2.95
|
-Vm 46.1 # 136.14 / 2.95
|
||||||
Celestite
|
Celestite
|
||||||
SrSO4 = Sr+2 + SO4-2
|
SrSO4 = Sr+2 + SO4-2
|
||||||
-log_k -6.63
|
-log_k -6.63
|
||||||
-delta_h -4.037 kcal
|
-delta_h -4.037 kcal
|
||||||
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
|
|
||||||
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
||||||
-Vm 46.4
|
-Vm 46.4
|
||||||
Barite
|
Barite
|
||||||
BaSO4 = Ba+2 + SO4-2
|
BaSO4 = Ba+2 + SO4-2
|
||||||
-log_k -9.97
|
-log_k -9.89; -delta_h 11.82
|
||||||
-delta_h 6.35 kcal
|
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
|
||||||
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
|
|
||||||
-Vm 52.9
|
-Vm 52.9
|
||||||
Arcanite
|
Arcanite
|
||||||
K2SO4 = SO4-2 + 2 K+
|
K2SO4 = SO4-2 + 2 K+
|
||||||
@ -1027,12 +1028,14 @@ Arcanite
|
|||||||
-Vm 65.5
|
-Vm 65.5
|
||||||
Mirabilite
|
Mirabilite
|
||||||
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
||||||
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
|
-log_k -0.706; -delta_h 124
|
||||||
|
-analytical_expression -53.037 0.1242 4562 # ref. 3
|
||||||
Vm 216
|
Vm 216
|
||||||
Thenardite
|
Thenardite
|
||||||
Na2SO4 = 2 Na+ + SO4-2
|
Na2SO4 = 2 Na+ + SO4-2
|
||||||
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
|
-log_k 0.65; -delta_h -23.1
|
||||||
-Vm 52.9
|
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
|
||||||
|
Vm 52.9
|
||||||
Epsomite
|
Epsomite
|
||||||
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
||||||
log_k -1.74; -delta_h 10.57 kJ
|
log_k -1.74; -delta_h 10.57 kJ
|
||||||
@ -1905,7 +1908,6 @@ Pyrolusite
|
|||||||
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
|
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
|
||||||
200 SAVE moles * SOLN_VOL
|
200 SAVE moles * SOLN_VOL
|
||||||
-end
|
-end
|
||||||
|
|
||||||
END
|
END
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
#(a) means amorphous. (d) means disordered, or less crystalline.
|
#(a) means amorphous. (d) means disordered, or less crystalline.
|
||||||
@ -1947,17 +1949,17 @@ END
|
|||||||
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
|
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
|
||||||
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
|
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
|
||||||
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
||||||
# a0 = -gamma x for cations, = 0 for anions.
|
# a0 = -gamma x for cations, = 0 for anions (or fitted).
|
||||||
# For details, consult ref. 1.
|
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
||||||
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
||||||
# Parameters are for calculating the B and D terms:
|
# 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
|
# -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
|
# # b0 b1 b2 d1 d2 d3 tan
|
||||||
# z_i is absolute charge number, m_i is molality of i
|
# z_i is absolute charge number, m_i is molality of i
|
||||||
# B_i = b0 + b1 exp(-b2 * tc)
|
# B_i = b0 + b1 exp(-b2 * tc)
|
||||||
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
|
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
||||||
# D_i = d1 * exp(-d2 tc)
|
# D_i = d1 * exp(-d2 tc)
|
||||||
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
|
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
|
||||||
# For details, consult ref. 4.
|
# For details, consult ref. 4.
|
||||||
|
|||||||
@ -16,6 +16,7 @@ set(phreeqc_DATABASE
|
|||||||
phreeqc.dat
|
phreeqc.dat
|
||||||
pitzer.dat
|
pitzer.dat
|
||||||
sit.dat
|
sit.dat
|
||||||
|
stimela.dat
|
||||||
Tipping_Hurley.dat
|
Tipping_Hurley.dat
|
||||||
wateq4f.dat
|
wateq4f.dat
|
||||||
)
|
)
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
# KINEC.v2.dat - last edited April 18, 2024 by MA and EHO.
|
# Kinec.v2.dat - last edited April 18, 2024 by MA and EHO.
|
||||||
#
|
#
|
||||||
# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
|
# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
|
||||||
# and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation).
|
# and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation).
|
||||||
|
|||||||
@ -1,4 +1,4 @@
|
|||||||
# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO.
|
# Kinec_v3.dat - last edited July 23, 2024 by MA and EHO.
|
||||||
#
|
#
|
||||||
# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
|
# This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023),
|
||||||
# and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*).
|
# and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*).
|
||||||
|
|||||||
@ -24,5 +24,6 @@ DATABASE=\
|
|||||||
phreeqc.dat\
|
phreeqc.dat\
|
||||||
pitzer.dat\
|
pitzer.dat\
|
||||||
sit.dat\
|
sit.dat\
|
||||||
|
stimela.dat\
|
||||||
Tipping_Hurley.dat\
|
Tipping_Hurley.dat\
|
||||||
wateq4f.dat
|
wateq4f.dat
|
||||||
|
|||||||
@ -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
|
||||||
#
|
#
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
#
|
#
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -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
|
||||||
#
|
#
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -61,7 +61,7 @@ SOLUTION_MASTER_SPECIES
|
|||||||
#
|
#
|
||||||
#
|
#
|
||||||
#
|
#
|
||||||
# elemen species alk gfw_formula element_gfw atomic Disposition Source of data
|
# element species alk gfw_formula element_gfw atomic Disposition Source of data
|
||||||
# number PMATCHC
|
# number PMATCHC
|
||||||
#
|
#
|
||||||
H H+ -1.0 H 1.008 # 1 Ele NAGRA NTB 91-17
|
H H+ -1.0 H 1.008 # 1 Ele NAGRA NTB 91-17
|
||||||
|
|||||||
@ -2,77 +2,76 @@
|
|||||||
# Created 17 May 2024 14:30:44
|
# Created 17 May 2024 14:30:44
|
||||||
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Tipping_Hurley.dat"
|
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Tipping_Hurley.dat"
|
||||||
|
|
||||||
# $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $
|
|
||||||
# Revised arsenic data from Archer and Nordstrom (2002)
|
# Revised arsenic data from Archer and Nordstrom (2002)
|
||||||
|
|
||||||
SOLUTION_MASTER_SPECIES
|
SOLUTION_MASTER_SPECIES
|
||||||
|
|
||||||
Ag Ag+ 0 107.868 107.868
|
Ag Ag+ 0.0 107.868 107.868
|
||||||
Al Al+3 0 26.9815 26.9815
|
Al Al+3 0.0 26.9815 26.9815
|
||||||
Alkalinity CO3-2 1 50.05 50.05
|
Alkalinity CO3-2 1.0 50.05 50.05
|
||||||
As H3AsO4 -1 74.9216 74.9216
|
As H3AsO4 -1.0 74.9216 74.9216
|
||||||
As(+3) H3AsO3 0 74.9216 74.9216
|
As(+3) H3AsO3 0.0 74.9216 74.9216
|
||||||
As(+5) H3AsO4 -1 74.9216
|
As(+5) H3AsO4 -1.0 74.9216
|
||||||
B H3BO3 0 10.81 10.81
|
B H3BO3 0.0 10.81 10.81
|
||||||
Ba Ba+2 0 137.34 137.34
|
Ba Ba+2 0.0 137.34 137.34
|
||||||
Br Br- 0 79.904 79.904
|
Br Br- 0.0 79.904 79.904
|
||||||
C CO3-2 2 61.0173 12.0111
|
C CO3-2 2.0 61.0173 12.0111
|
||||||
C(+4) CO3-2 2 61.0173
|
C(+4) CO3-2 2.0 61.0173
|
||||||
C(-4) CH4 0 16.042
|
C(-4) CH4 0.0 16.042
|
||||||
Ca Ca+2 0 40.08 40.08
|
Ca Ca+2 0.0 40.08 40.08
|
||||||
Cd Cd+2 0 112.4 112.4
|
Cd Cd+2 0.0 112.4 112.4
|
||||||
Cl Cl- 0 35.453 35.453
|
Cl Cl- 0.0 35.453 35.453
|
||||||
Cs Cs+ 0 132.905 132.905
|
Cs Cs+ 0.0 132.905 132.905
|
||||||
Cu Cu+2 0 63.546 63.546
|
Cu Cu+2 0.0 63.546 63.546
|
||||||
Cu(+1) Cu+1 0 63.546
|
Cu(+1) Cu+1 0.0 63.546
|
||||||
Cu(+2) Cu+2 0 63.546
|
Cu(+2) Cu+2 0.0 63.546
|
||||||
E e- 1 0 0
|
E e- 0.0 0.0 0.0
|
||||||
F F- 0 18.9984 18.9984
|
F F- 0.0 18.9984 18.9984
|
||||||
Fe Fe+2 0 55.847 55.847
|
Fe Fe+2 0.0 55.847 55.847
|
||||||
Fe(+2) Fe+2 0 55.847
|
Fe(+2) Fe+2 0.0 55.847
|
||||||
Fe(+3) Fe+3 -2 55.847
|
Fe(+3) Fe+3 -2.0 55.847
|
||||||
Fulvate Fulvate-2 0 650 650
|
Fulvate Fulvate-2 0.0 650. 650.
|
||||||
H H+ -1 1.008 1.008
|
H H+ -1. 1.008 1.008
|
||||||
H(0) H2 0 1.008
|
H(0) H2 0.0 1.008
|
||||||
H(1) H+ -1 1.008
|
H(1) H+ -1. 1.008
|
||||||
Humate Humate-2 0 2000 2000
|
Humate Humate-2 0.0 2000. 2000.
|
||||||
I I- 0 126.9044 126.9044
|
I I- 0.0 126.9044 126.9044
|
||||||
K K+ 0 39.102 39.102
|
K K+ 0.0 39.102 39.102
|
||||||
Li Li+ 0 6.939 6.939
|
Li Li+ 0.0 6.939 6.939
|
||||||
Mg Mg+2 0 24.312 24.312
|
Mg Mg+2 0.0 24.312 24.312
|
||||||
Mn Mn+2 0 54.938 54.938
|
Mn Mn+2 0.0 54.938 54.938
|
||||||
Mn(2) Mn+2 0 54.938
|
Mn(2) Mn+2 0.0 54.938
|
||||||
Mn(3) Mn+3 0 54.938
|
Mn(3) Mn+3 0.0 54.938
|
||||||
Mn(6) MnO4-2 0 54.938
|
Mn(6) MnO4-2 0.0 54.938
|
||||||
Mn(7) MnO4- 0 54.938
|
Mn(7) MnO4- 0.0 54.938
|
||||||
N NO3- 0 14.0067 14.0067
|
N NO3- 0.0 14.0067 14.0067
|
||||||
N(-3) NH4+ 0 14.0067
|
N(-3) NH4+ 0.0 14.0067
|
||||||
N(0) N2 0 14.0067
|
N(0) N2 0.0 14.0067
|
||||||
N(+3) NO2- 0 14.0067
|
N(+3) NO2- 0.0 14.0067
|
||||||
N(+5) NO3- 0 14.0067
|
N(+5) NO3- 0.0 14.0067
|
||||||
Na Na+ 0 22.9898 22.9898
|
Na Na+ 0.0 22.9898 22.9898
|
||||||
Ni Ni+2 0 58.71 58.71
|
Ni Ni+2 0.0 58.71 58.71
|
||||||
O H2O 0 16 16
|
O H2O 0.0 16.00 16.00
|
||||||
O(-2) H2O 0 18.016
|
O(-2) H2O 0.0 18.016
|
||||||
O(0) O2 0 16
|
O(0) O2 0.0 16.00
|
||||||
P PO4-3 2 30.9738 30.9738
|
P PO4-3 2.0 30.9738 30.9738
|
||||||
Pb Pb+2 0 207.19 207.19
|
Pb Pb+2 0.0 207.19 207.19
|
||||||
Rb Rb+ 0 85.47 85.47
|
Rb Rb+ 0.0 85.47 85.47
|
||||||
S SO4-2 0 96.0616 32.064
|
S SO4-2 0.0 96.0616 32.064
|
||||||
S(-2) H2S 0 32.064
|
S(-2) H2S 0.0 32.064
|
||||||
S(6) SO4-2 0 96.0616
|
S(6) SO4-2 0.0 96.0616
|
||||||
Se SeO4-2 0 78.96 78.96
|
Se SeO4-2 0.0 78.96 78.96
|
||||||
Se(-2) HSe- 0 78.96
|
Se(-2) HSe- 0.0 78.96
|
||||||
Se(4) SeO3-2 0 78.96
|
Se(4) SeO3-2 0.0 78.96
|
||||||
Se(6) SeO4-2 0 78.96
|
Se(6) SeO4-2 0.0 78.96
|
||||||
Si H4SiO4 0 60.0843 28.0843
|
Si H4SiO4 0.0 60.0843 28.0843
|
||||||
Sr Sr+2 0 87.62 87.62
|
Sr Sr+2 0.0 87.62 87.62
|
||||||
Zn Zn+2 0 65.37 65.37
|
Zn Zn+2 0.0 65.37 65.37
|
||||||
U UO2+2 0 238.029 238.029
|
U UO2+2 0.0 238.0290 238.0290
|
||||||
U(3) U+3 0 238.029 238.029
|
U(3) U+3 0.0 238.0290 238.0290
|
||||||
U(4) U+4 0 238.029 238.029
|
U(4) U+4 0.0 238.0290 238.0290
|
||||||
U(5) UO2+ 0 238.029 238.029
|
U(5) UO2+ 0.0 238.0290 238.0290
|
||||||
U(6) UO2+2 0 238.029 238.029
|
U(6) UO2+2 0.0 238.0290 238.0290
|
||||||
|
|
||||||
SOLUTION_SPECIES
|
SOLUTION_SPECIES
|
||||||
|
|
||||||
|
|||||||
@ -3,38 +3,38 @@
|
|||||||
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat"
|
# c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat"
|
||||||
|
|
||||||
SOLUTION_MASTER_SPECIES
|
SOLUTION_MASTER_SPECIES
|
||||||
E e- 1 0 0
|
E e- 1 0 0
|
||||||
H H3O+ -1 H 1.008
|
H H3O+ -1 H 1.008
|
||||||
H(0) H2 0 H
|
H(0) H2 0 H
|
||||||
H(1) H3O+ -1 H
|
H(1) H3O+ -1 H
|
||||||
O H2O 0 O 16
|
O H2O 0 O 16
|
||||||
O(0) O2 0 O
|
O(0) O2 0 O
|
||||||
O(-2) H2O 0 O
|
O(-2) H2O 0 O
|
||||||
Ca Ca+2 0 Ca 40.08
|
Ca Ca+2 0 Ca 40.08
|
||||||
Mg Mg+2 0 Mg 24.312
|
Mg Mg+2 0 Mg 24.312
|
||||||
Na Na+ 0 Na 22.9898
|
Na Na+ 0 Na 22.9898
|
||||||
K K+ 0 K 39.102
|
K K+ 0 K 39.102
|
||||||
Fe Fe+2 0 Fe 55.847
|
Fe Fe+2 0 Fe 55.847
|
||||||
Fe(+2) Fe+2 0 Fe
|
Fe(+2) Fe+2 0 Fe
|
||||||
Fe(+3) Fe+3 -2 Fe
|
Fe(+3) Fe+3 -2 Fe
|
||||||
Al Al+3 0 Al 26.9815
|
Al Al+3 0 Al 26.9815
|
||||||
Si H4SiO4 0 SiO2 28.0843
|
Si H4SiO4 0 SiO2 28.0843
|
||||||
Cl Cl- 0 Cl 35.453
|
Cl Cl- 0 Cl 35.453
|
||||||
C CO2 0 HCO3 12.0111
|
C CO2 0 HCO3 12.0111
|
||||||
C(4) CO2 0 HCO3
|
C(4) CO2 0 HCO3
|
||||||
C(-4) CH4 0 CH4
|
C(-4) CH4 0 CH4
|
||||||
S SO4-2 0 S 31.972
|
S SO4-2 0 S 31.972
|
||||||
S(6) SO4-2 0 SO4
|
S(6) SO4-2 0 SO4
|
||||||
S(-2) HS- 1 S
|
S(-2) HS- 1 S
|
||||||
N NO3- 0 N 14.0067
|
N NO3- 0 N 14.0067
|
||||||
N(+5) NO3- 0 N
|
N(+5) NO3- 0 N
|
||||||
N(+3) NO2- 0 N
|
N(+3) NO2- 0 N
|
||||||
N(0) N2 0 N
|
N(0) N2 0 N
|
||||||
N(-3) NH4+ 0 N
|
N(-3) NH4+ 0 N
|
||||||
P PO4-3 2 P 30.9738
|
P PO4-3 2 P 30.9738
|
||||||
F F- 0 F 18.9984
|
F F- 0 F 18.9984
|
||||||
Br Br- 0 Br 79.904
|
Br Br- 0 Br 79.904
|
||||||
Alkalinity CO2 0 50.05 50.05
|
Alkalinity CO2 0 50.05 50.05
|
||||||
|
|
||||||
SOLUTION_SPECIES
|
SOLUTION_SPECIES
|
||||||
H3O+ = H3O+
|
H3O+ = H3O+
|
||||||
@ -639,11 +639,11 @@ CO2(g)
|
|||||||
|
|
||||||
O2(g)
|
O2(g)
|
||||||
O2 = O2
|
O2 = O2
|
||||||
# log_k -2.960
|
# log_k -2.960
|
||||||
# delta_h -1.844 kcal
|
# delta_h -1.844 kcal
|
||||||
# log K from llnl.dat Dec 8, 2010
|
# log K from llnl.dat Dec 8, 2010
|
||||||
log_k -2.8983
|
log_k -2.8983
|
||||||
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
|
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
|
||||||
|
|
||||||
H2(g)
|
H2(g)
|
||||||
H2 = H2
|
H2 = H2
|
||||||
@ -1122,8 +1122,8 @@ ISOTOPE_ALPHAS
|
|||||||
# N2(aq)
|
# N2(aq)
|
||||||
Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3-
|
Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3-
|
||||||
# NH3(aq)
|
# NH3(aq)
|
||||||
Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_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_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l)
|
||||||
Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3-
|
Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3-
|
||||||
# NH4+
|
# NH4+
|
||||||
Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l)
|
Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l)
|
||||||
|
|||||||
11074
database/llnl.dat
11074
database/llnl.dat
File diff suppressed because it is too large
Load Diff
@ -7,125 +7,125 @@ SOLUTION_MASTER_SPECIES
|
|||||||
#######################################################
|
#######################################################
|
||||||
# essential definitions
|
# essential definitions
|
||||||
#######################################################
|
#######################################################
|
||||||
Alkalinity CO3-2 2 61.0173 61.0173
|
Alkalinity CO3-2 2 61.0173 61.0173
|
||||||
E e- 1 0 0
|
E e- 1 0 0
|
||||||
H H+ -1 1.008 1.008
|
H H+ -1 1.008 1.008
|
||||||
H(0) H2 0 1.008
|
H(0) H2 0 1.008
|
||||||
H(1) H+ -1 1.008
|
H(1) H+ -1 1.008
|
||||||
O H2O 0 16 16
|
O H2O 0 16 16
|
||||||
O(-2) H2O 0 16 16
|
O(-2) H2O 0 16 16
|
||||||
O(0) O2 0 16 16
|
O(0) O2 0 16 16
|
||||||
#######################################################
|
#######################################################
|
||||||
Ag Ag+ 0 107.868 107.868
|
Ag Ag+ 0 107.868 107.868
|
||||||
Al Al+3 0 26.9815 26.9815
|
Al Al+3 0 26.9815 26.9815
|
||||||
As H3AsO4 -1 74.9216 74.9216
|
As H3AsO4 -1 74.9216 74.9216
|
||||||
As(+3) H3AsO3 0 74.9216
|
As(+3) H3AsO3 0 74.9216
|
||||||
As(+5) H3AsO4 -1 74.9216
|
As(+5) H3AsO4 -1 74.9216
|
||||||
B H3BO3 0 10.81 10.81
|
B H3BO3 0 10.81 10.81
|
||||||
Ba Ba+2 0 137.34 137.34
|
Ba Ba+2 0 137.34 137.34
|
||||||
Be Be+2 0 9.0122 9.0122
|
Be Be+2 0 9.0122 9.0122
|
||||||
Br Br- 0 79.904 79.904
|
Br Br- 0 79.904 79.904
|
||||||
C CO3-2 2 61.0173 12.0111
|
C CO3-2 2 61.0173 12.0111
|
||||||
C(+4) CO3-2 2 61.0173
|
C(+4) CO3-2 2 61.0173
|
||||||
#C(-4) CH4 0.0 16.042
|
#C(-4) CH4 0.0 16.042
|
||||||
Cyanide Cyanide- 0 26.018 26.018
|
Cyanide Cyanide- 0 26.018 26.018
|
||||||
Cyanate Cyanate- 0 42.017 42.017
|
Cyanate Cyanate- 0 42.017 42.017
|
||||||
#DOM DOM-2.8 0 0 0
|
#DOM DOM-2.8 0 0 0
|
||||||
#ClIG2 ClIG2 0 0 0
|
#ClIG2 ClIG2 0 0 0
|
||||||
Ca Ca+2 0 40.08 40.08
|
Ca Ca+2 0 40.08 40.08
|
||||||
Cd Cd+2 0 112.399 112.399
|
Cd Cd+2 0 112.399 112.399
|
||||||
Cl Cl- 0 35.453 35.453
|
Cl Cl- 0 35.453 35.453
|
||||||
Cr CrO4-2 1 51.996 51.996
|
Cr CrO4-2 1 51.996 51.996
|
||||||
Cr(2) Cr+2 0 51.996
|
Cr(2) Cr+2 0 51.996
|
||||||
Cr(3) Cr(OH)2+ 1 51.996
|
Cr(3) Cr(OH)2+ 1 51.996
|
||||||
Cr(6) CrO4-2 1 51.996
|
Cr(6) CrO4-2 1 51.996
|
||||||
Cu Cu+2 0 63.546 63.546
|
Cu Cu+2 0 63.546 63.546
|
||||||
Cu(1) Cu+ 0 63.546
|
Cu(1) Cu+ 0 63.546
|
||||||
Cu(2) Cu+2 0 63.546
|
Cu(2) Cu+2 0 63.546
|
||||||
F F- 0 18.9984 18.9984
|
F F- 0 18.9984 18.9984
|
||||||
Fe Fe+3 0 55.847 55.847
|
Fe Fe+3 0 55.847 55.847
|
||||||
Fe(+2) Fe+2 0 55.847
|
Fe(+2) Fe+2 0 55.847
|
||||||
Fe(+3) Fe+3 -2 55.847
|
Fe(+3) Fe+3 -2 55.847
|
||||||
Hg Hg(OH)2 0 200.59 200.59
|
Hg Hg(OH)2 0 200.59 200.59
|
||||||
Hg(2) Hg(OH)2 0 200.59
|
Hg(2) Hg(OH)2 0 200.59
|
||||||
Hg(1) Hg2+2 0 200.59
|
Hg(1) Hg2+2 0 200.59
|
||||||
Hg(0) Hg 0 200.59
|
Hg(0) Hg 0 200.59
|
||||||
I I- 0 126.904 126.904
|
I I- 0 126.904 126.904
|
||||||
K K+ 0 39.102 39.102
|
K K+ 0 39.102 39.102
|
||||||
Li Li+ 0 6.939 6.939
|
Li Li+ 0 6.939 6.939
|
||||||
Mg Mg+2 0 24.312 24.312
|
Mg Mg+2 0 24.312 24.312
|
||||||
Mn Mn+3 0 54.938 54.938
|
Mn Mn+3 0 54.938 54.938
|
||||||
Mn(2) Mn+2 0 54.938
|
Mn(2) Mn+2 0 54.938
|
||||||
Mn(3) Mn+3 0 54.938
|
Mn(3) Mn+3 0 54.938
|
||||||
Mn(6) MnO4-2 0 54.938
|
Mn(6) MnO4-2 0 54.938
|
||||||
Mn(7) MnO4- 0 54.938
|
Mn(7) MnO4- 0 54.938
|
||||||
N NO3- 0 14.0067 14.0067
|
N NO3- 0 14.0067 14.0067
|
||||||
N(-3) NH4+ 0 14.0067
|
N(-3) NH4+ 0 14.0067
|
||||||
#N(0) N2 0.0 14.0067
|
#N(0) N2 0.0 14.0067
|
||||||
N(+3) NO2- 0 14.0067
|
N(+3) NO2- 0 14.0067
|
||||||
N(+5) NO3- 0 14.0067
|
N(+5) NO3- 0 14.0067
|
||||||
Na Na+ 0 22.9898 22.9898
|
Na Na+ 0 22.9898 22.9898
|
||||||
Ni Ni+2 0 58.71 58.71
|
Ni Ni+2 0 58.71 58.71
|
||||||
P PO4-3 2 30.9738 30.9738
|
P PO4-3 2 30.9738 30.9738
|
||||||
Pb Pb+2 0 207.19 207.19
|
Pb Pb+2 0 207.19 207.19
|
||||||
Rb Rb+ 0 85.4699 85.4699
|
Rb Rb+ 0 85.4699 85.4699
|
||||||
S SO4-2 0 96.0616 32.064
|
S SO4-2 0 96.0616 32.064
|
||||||
S(-2) HS- 1 32.064
|
S(-2) HS- 1 32.064
|
||||||
S(6) SO4-2 0 96.0616
|
S(6) SO4-2 0 96.0616
|
||||||
Sb Sb(OH)6- 0 Sb 121.75
|
Sb Sb(OH)6- 0 Sb 121.75
|
||||||
Sb(3) Sb(OH)3 0 Sb
|
Sb(3) Sb(OH)3 0 Sb
|
||||||
Sb(5) Sb(OH)6- 0 Sb
|
Sb(5) Sb(OH)6- 0 Sb
|
||||||
Se SeO4-2 0 78.96 78.96
|
Se SeO4-2 0 78.96 78.96
|
||||||
Se(-2) HSe- 0 78.96
|
Se(-2) HSe- 0 78.96
|
||||||
Se(4) SeO3-2 0 78.96
|
Se(4) SeO3-2 0 78.96
|
||||||
Se(6) SeO4-2 0 78.96
|
Se(6) SeO4-2 0 78.96
|
||||||
Si H4SiO4 0 96.1155 28.0843
|
Si H4SiO4 0 96.1155 28.0843
|
||||||
Sr Sr+2 0 87.62 87.62
|
Sr Sr+2 0 87.62 87.62
|
||||||
Tl Tl(OH)3 0 204.37 204.37
|
Tl Tl(OH)3 0 204.37 204.37
|
||||||
Tl(1) Tl+ 0 204.37
|
Tl(1) Tl+ 0 204.37
|
||||||
Tl(3) Tl(OH)3 0 204.37
|
Tl(3) Tl(OH)3 0 204.37
|
||||||
U UO2+2 0 238.029 238.029
|
U UO2+2 0 238.029 238.029
|
||||||
U(3) U+3 0 238.029
|
U(3) U+3 0 238.029
|
||||||
U(4) U+4 0 238.029
|
U(4) U+4 0 238.029
|
||||||
U(5) UO2+ 0 238.029
|
U(5) UO2+ 0 238.029
|
||||||
U(6) UO2+2 0 238.029
|
U(6) UO2+2 0 238.029
|
||||||
V VO2+ -2 50.94 50.94
|
V VO2+ -2 50.94 50.94
|
||||||
V(2) V+2 0 50.94
|
V(2) V+2 0 50.94
|
||||||
V(3) V+3 -3 50.94
|
V(3) V+3 -3 50.94
|
||||||
V(4) VO+2 0 50.94
|
V(4) VO+2 0 50.94
|
||||||
V(5) VO2+ -2 50.94
|
V(5) VO2+ -2 50.94
|
||||||
Zn Zn+2 0 65.37 65.37
|
Zn Zn+2 0 65.37 65.37
|
||||||
Benzoate Benzoate- 0 121.12 121.12
|
Benzoate Benzoate- 0 121.12 121.12
|
||||||
Para_acetate Para_acetate- 1 134.14 134.14
|
Para_acetate Para_acetate- 1 134.14 134.14
|
||||||
Isophthalate Isophthalate-2 1 164.12 164.12
|
Isophthalate Isophthalate-2 1 164.12 164.12
|
||||||
Diethylamine Diethylamine 0 73 73
|
Diethylamine Diethylamine 0 73 73
|
||||||
Nbutylamine Nbutylamine 1 73 73
|
Nbutylamine Nbutylamine 1 73 73
|
||||||
Methylamine Methylamine 1 31.018 31.018
|
Methylamine Methylamine 1 31.018 31.018
|
||||||
Dimethylamine Dimethylamine 1 45.028 45.028
|
Dimethylamine Dimethylamine 1 45.028 45.028
|
||||||
Tributylphosphate Tributylphosphate 0 265.97 265.97
|
Tributylphosphate Tributylphosphate 0 265.97 265.97
|
||||||
Hexylamine Hexylamine 1 101 101
|
Hexylamine Hexylamine 1 101 101
|
||||||
Ethylenediamine Ethylenediamine 2 60.12 60.12
|
Ethylenediamine Ethylenediamine 2 60.12 60.12
|
||||||
Npropylamine Npropylamine 1 59.04 59.04
|
Npropylamine Npropylamine 1 59.04 59.04
|
||||||
Isopropylamine Isopropylamine 1 59.04 59.04
|
Isopropylamine Isopropylamine 1 59.04 59.04
|
||||||
Trimethylamine Trimethylamine 1 59.04 59.04
|
Trimethylamine Trimethylamine 1 59.04 59.04
|
||||||
Citrate Citrate-3 2 189.06 189.06
|
Citrate Citrate-3 2 189.06 189.06
|
||||||
Nta Nta-3 1 188.06 188.06
|
Nta Nta-3 1 188.06 188.06
|
||||||
Edta Edta-4 2 276 276
|
Edta Edta-4 2 276 276
|
||||||
Propanoate Propanoate- 1 73.032 73.032
|
Propanoate Propanoate- 1 73.032 73.032
|
||||||
Butanoate Butanoate- 0 87.043 87.043
|
Butanoate Butanoate- 0 87.043 87.043
|
||||||
Isobutyrate Isobutyrate- 1 87.043 87.043
|
Isobutyrate Isobutyrate- 1 87.043 87.043
|
||||||
Two_methylpyridine Two_methylpyridine 1 94 94
|
Two_methylpyridine Two_methylpyridine 1 94 94
|
||||||
Three_methylpyridine Three_methylpyridine 1 94 94
|
Three_methylpyridine Three_methylpyridine 1 94 94
|
||||||
Four_methylpyridine Four_methylpyridine 1 94 94
|
Four_methylpyridine Four_methylpyridine 1 94 94
|
||||||
Formate Formate- 0 45.02 45.02
|
Formate Formate- 0 45.02 45.02
|
||||||
Isovalerate Isovalerate- 1 101.13 101.13
|
Isovalerate Isovalerate- 1 101.13 101.13
|
||||||
Valerate Valerate- 1 101.13 101.13
|
Valerate Valerate- 1 101.13 101.13
|
||||||
Acetate Acetate- 1 59.05 59.05
|
Acetate Acetate- 1 59.05 59.05
|
||||||
Tartrate Tartrate-2 0 148.09 148.09
|
Tartrate Tartrate-2 0 148.09 148.09
|
||||||
Glycine Glycine- 1 74.07 74.07
|
Glycine Glycine- 1 74.07 74.07
|
||||||
Salicylate Salicylate-2 1 136.12 136.12
|
Salicylate Salicylate-2 1 136.12 136.12
|
||||||
Glutamate Glutamate-2 1 145.13 145.13
|
Glutamate Glutamate-2 1 145.13 145.13
|
||||||
Phthalate Phthalate-2 1 164.13 164.13
|
Phthalate Phthalate-2 1 164.13 164.13
|
||||||
SOLUTION_SPECIES
|
SOLUTION_SPECIES
|
||||||
#######################################################
|
#######################################################
|
||||||
# essential definitions
|
# essential definitions
|
||||||
@ -3691,12 +3691,12 @@ Greigite
|
|||||||
delta_h -0 kcal
|
delta_h -0 kcal
|
||||||
Gypsum
|
Gypsum
|
||||||
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||||
# # Log K gives too small a solubility < 10 mmol/L
|
# # Log K gives too small a solubility < 10 mmol/L
|
||||||
# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
|
# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K
|
||||||
# log_k -4.848
|
# log_k -4.848
|
||||||
# delta_h 0.261 kcal
|
# delta_h 0.261 kcal
|
||||||
log_k -4.61
|
log_k -4.61
|
||||||
delta_h 1 kJ
|
delta_h 1 kJ
|
||||||
|
|
||||||
Halite
|
Halite
|
||||||
NaCl = Na+ + Cl-
|
NaCl = Na+ + Cl-
|
||||||
|
|||||||
22380
database/minteq.v4.dat
22380
database/minteq.v4.dat
File diff suppressed because it is too large
Load Diff
@ -1,8 +1,8 @@
|
|||||||
# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
|
# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
|
||||||
# Created 22 May 2024 19:55:37
|
# Created 22 May 2024 19:55:37
|
||||||
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
|
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat
|
||||||
|
|
||||||
# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
|
# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
|
||||||
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
|
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
|
||||||
# Details are given at the end of this file.
|
# Details are given at the end of this file.
|
||||||
|
|
||||||
@ -70,7 +70,7 @@ H+ = H+
|
|||||||
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
|
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
|
||||||
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
|
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
|
||||||
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
|
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
|
||||||
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
|
# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
|
||||||
|
|
||||||
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
||||||
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
||||||
@ -80,7 +80,7 @@ H+ = H+
|
|||||||
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
||||||
e- = e-
|
e- = e-
|
||||||
H2O = H2O
|
H2O = H2O
|
||||||
-dw 2.299e-9 -254
|
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
|
||||||
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
||||||
Li+ = Li+
|
Li+ = Li+
|
||||||
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
||||||
@ -111,9 +111,9 @@ Ca+2 = Ca+2
|
|||||||
-dw 0.792e-9 34 5.411 0 1.046
|
-dw 0.792e-9 34 5.411 0 1.046
|
||||||
Sr+2 = Sr+2
|
Sr+2 = Sr+2
|
||||||
-gamma 5.26 0.121
|
-gamma 5.26 0.121
|
||||||
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
|
||||||
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
|
||||||
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
|
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
|
||||||
Ba+2 = Ba+2
|
Ba+2 = Ba+2
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
-gamma 4 0.153 # Barite solubility
|
-gamma 4 0.153 # Barite solubility
|
||||||
@ -147,19 +147,19 @@ CO3-2 = CO3-2
|
|||||||
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
||||||
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
||||||
SO4-2 = SO4-2
|
SO4-2 = SO4-2
|
||||||
-gamma 5 -0.04
|
-gamma 5.0 -0.04
|
||||||
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
|
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
|
||||||
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
|
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
|
||||||
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
|
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
|
||||||
NO3- = NO3-
|
NO3- = NO3-
|
||||||
-gamma 3 0
|
-gamma 3 0
|
||||||
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
||||||
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
|
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
|
||||||
-dw 1.9e-9 104 1.11
|
-dw 1.9e-9 104 1.11
|
||||||
# AmmH+ = AmmH+
|
#AmmH+ = AmmH+
|
||||||
# -gamma 2.5 0
|
# -gamma 2.5 0
|
||||||
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
||||||
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
|
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
|
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
H3BO3 = H3BO3
|
H3BO3 = H3BO3
|
||||||
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
||||||
@ -174,7 +174,7 @@ F- = F-
|
|||||||
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
|
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
|
||||||
-dw 1.46e-9 -36 4.352
|
-dw 1.46e-9 -36 4.352
|
||||||
Br- = Br-
|
Br- = Br-
|
||||||
-gamma 3 0
|
-gamma 3 0.045
|
||||||
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
|
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
|
||||||
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
|
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
|
||||||
-dw 2.09e-9 208 3.5 0 0.5737
|
-dw 2.09e-9 208 3.5 0 0.5737
|
||||||
@ -203,21 +203,21 @@ Mtg = Mtg # CH4
|
|||||||
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
|
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
|
||||||
-dw 1.85e-9
|
-dw 1.85e-9
|
||||||
Ntg = Ntg # N2
|
Ntg = Ntg # N2
|
||||||
-Vm 7 # Pray et al., 1952, IEC 44 1146
|
-Vm 7 # Pray et al., 1952, IEC 44, 1146
|
||||||
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
||||||
H2Sg = H2Sg # H2S
|
H2Sg = H2Sg # H2S
|
||||||
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
|
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
|
||||||
-dw 2.1e-9
|
-dw 2.1e-9
|
||||||
# aqueous species
|
# aqueous species
|
||||||
H2O = OH- + H+
|
H2O = OH- + H+
|
||||||
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
|
||||||
-gamma 3.5 0
|
-gamma 3.5 0
|
||||||
|
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
||||||
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
||||||
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
||||||
-dw 5.27e-9 478 0.8695
|
-dw 5.27e-9 478 0.8695
|
||||||
2 H2O = O2 + 4 H+ + 4 e-
|
2 H2O = O2 + 4 H+ + 4 e-
|
||||||
-log_k -86.08
|
-log_k -86.06; -delta_h 138.43 kcal
|
||||||
-delta_h 134.79 kcal
|
-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
|
||||||
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
||||||
-dw 2.35e-9
|
-dw 2.35e-9
|
||||||
2 H+ + 2 e- = H2
|
2 H+ + 2 e- = H2
|
||||||
@ -304,11 +304,11 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
|
|||||||
-Vm 7 # Pray et al., 1952, IEC 44 1146
|
-Vm 7 # Pray et al., 1952, IEC 44 1146
|
||||||
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
||||||
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
||||||
-log_k 119.077
|
-log_k 119.077
|
||||||
-delta_h -187.055 kcal
|
-delta_h -187.055 kcal
|
||||||
-gamma 2.5 0
|
-gamma 2.5 0
|
||||||
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
||||||
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
|
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
-dw 1.98e-9 203 1.47 2.644 6.81e-2
|
-dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
#AmmH+ = Amm + H+
|
#AmmH+ = Amm + H+
|
||||||
NH4+ = NH3 + H+
|
NH4+ = NH3 + H+
|
||||||
@ -316,15 +316,15 @@ NH4+ = NH3 + H+
|
|||||||
-delta_h 12.48 kcal
|
-delta_h 12.48 kcal
|
||||||
-analytic 0.6322 -0.001225 -2835.76
|
-analytic 0.6322 -0.001225 -2835.76
|
||||||
-Vm 6.69 2.8 3.58 -2.88 1.43
|
-Vm 6.69 2.8 3.58 -2.88 1.43
|
||||||
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
|
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
|
||||||
-dw 2.28e-9
|
-dw 2.28e-9
|
||||||
#AmmH+ + SO4-2 = AmmHSO4-
|
#AmmH+ + SO4-2 = AmmHSO4-
|
||||||
NH4+ + SO4-2 = NH4SO4-
|
NH4+ + SO4-2 = NH4SO4-
|
||||||
-gamma 2.08 -0.0416
|
-gamma 3.64 -4.75e-2
|
||||||
-log_k 1.211; -delta_h 8.56 kJ
|
-log_k 1.276; -delta_h -3.24 kcal
|
||||||
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
|
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
|
||||||
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
|
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
|
||||||
-dw 0.9e-9 100 2.1 2 0
|
-dw 1.56e-9 498 25 0.5 0.684
|
||||||
H3BO3 = H2BO3- + H+
|
H3BO3 = H2BO3- + H+
|
||||||
-log_k -9.24
|
-log_k -9.24
|
||||||
-delta_h 3.224 kcal
|
-delta_h 3.224 kcal
|
||||||
@ -376,13 +376,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
|
|||||||
-log_k 10.91; -delta_h 4.38 kcal
|
-log_k 10.91; -delta_h 4.38 kcal
|
||||||
-analytic -6.009 3.377e-2 2044
|
-analytic -6.009 3.377e-2 2044
|
||||||
-gamma 6 0
|
-gamma 6 0
|
||||||
-Vm 30.19 .01 5.75 -2.78 .308 5.4
|
-Vm 3.19 .01 5.75 -2.78 .308 5.4
|
||||||
-dw 5.06e-10
|
-dw 5.06e-10
|
||||||
Ca+2 + SO4-2 = CaSO4
|
Ca+2 + SO4-2 = CaSO4
|
||||||
-log_k 2.25
|
-gamma 0 4.45e-2
|
||||||
-delta_h 1.325 kcal
|
-log_k 2.14; -delta_h 24.4
|
||||||
-dw 4.71e-10
|
-analytical_expression 1.478 8.29e-3 -538.2
|
||||||
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
|
-vm 2.7 2 2 -3.7
|
||||||
|
-dw 4.71e-9
|
||||||
Ca+2 + HSO4- = CaHSO4+
|
Ca+2 + HSO4- = CaHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Ca+2 + PO4-3 = CaPO4-
|
Ca+2 + PO4-3 = CaPO4-
|
||||||
@ -419,19 +420,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
|
|||||||
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
||||||
-dw 4.78e-10
|
-dw 4.78e-10
|
||||||
Mg+2 + SO4-2 = MgSO4
|
Mg+2 + SO4-2 = MgSO4
|
||||||
-gamma 0 0.2
|
-gamma 0 0.20
|
||||||
-log_k 2.42; -delta_h 19 kJ
|
-log_k 2.42; -delta_h 19.0
|
||||||
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm 8.65 -10.21 29.58 -18.6 1.061
|
-Vm 11.92 -27.758 29.752 -10.302 -0.1
|
||||||
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
|
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
|
||||||
-dw 4.45e-10
|
-dw 4.45e-10
|
||||||
SO4-2 + MgSO4 = Mg(SO4)2-2
|
SO4-2 + MgSO4 = Mg(SO4)2-2
|
||||||
-gamma 7 0.047
|
-gamma 7 0.047
|
||||||
-log_k 0.52; -delta_h -13.6 kJ
|
-log_k 0.52; -delta_h -13.6
|
||||||
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
|
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
|
||||||
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
|
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
|
||||||
-dw 0.845e-9 -200 8 0 0.965
|
-dw 1.11e-9 -500 3.5 0.5 0.731
|
||||||
Mg+2 + PO4-3 = MgPO4-
|
Mg+2 + PO4-3 = MgPO4-
|
||||||
-log_k 6.589
|
-log_k 6.589
|
||||||
-delta_h 3.1 kcal
|
-delta_h 3.1 kcal
|
||||||
@ -457,12 +458,19 @@ Na+ + HCO3- = NaHCO3
|
|||||||
-viscosity -4e-2 -2.717 1.67e-5
|
-viscosity -4e-2 -2.717 1.67e-5
|
||||||
-dw 6.73e-10
|
-dw 6.73e-10
|
||||||
Na+ + SO4-2 = NaSO4-
|
Na+ + SO4-2 = NaSO4-
|
||||||
-gamma 5.5 0
|
-gamma 3.5 0.1072
|
||||||
-log_k 0.6; -delta_h -14.4 kJ
|
-log_k 0.94; -delta_h 8.23
|
||||||
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
|
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
|
||||||
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
|
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
|
||||||
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
|
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
|
||||||
-dw 1.13e-9 -23 8.5 0.392 0.521
|
-dw 4e-10 -200 3.5 0.5 0.5
|
||||||
|
2 Na+ + SO4-2 = Na2SO4
|
||||||
|
-gamma 0 8.85e-2
|
||||||
|
-log_k -2.37; -delta_h 82
|
||||||
|
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
|
||||||
|
-Vm 9.405 -15.5 25 8.4 0.25
|
||||||
|
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
|
||||||
|
-dw 0.8e-9
|
||||||
Na+ + HPO4-2 = NaHPO4-
|
Na+ + HPO4-2 = NaHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -477,11 +485,11 @@ K+ + HCO3- = KHCO3
|
|||||||
-viscosity 0.7 -1.289 9e-2
|
-viscosity 0.7 -1.289 9e-2
|
||||||
K+ + SO4-2 = KSO4-
|
K+ + SO4-2 = KSO4-
|
||||||
-gamma 5.4 0.19
|
-gamma 5.4 0.19
|
||||||
-log_k 0.6; -delta_h -10.4 kJ
|
-log_k 1.18; -delta_h 3
|
||||||
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
||||||
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
|
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
|
||||||
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
|
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
|
||||||
-dw 0.9e-9 63 8.48 0 1.8
|
-dw 1.22e-9 100 25 0.5 2.5
|
||||||
K+ + HPO4-2 = KHPO4-
|
K+ + HPO4-2 = KHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -501,9 +509,8 @@ Fe+2 + CO3-2 = FeCO3
|
|||||||
Fe+2 + HCO3- = FeHCO3+
|
Fe+2 + HCO3- = FeHCO3+
|
||||||
-log_k 2
|
-log_k 2
|
||||||
Fe+2 + SO4-2 = FeSO4
|
Fe+2 + SO4-2 = FeSO4
|
||||||
-log_k 2.25
|
-log_k 2.25; -delta_h 3.23 kcal
|
||||||
-delta_h 3.23 kcal
|
-Vm 5.8 6.5 3.7 -3 -0.09
|
||||||
-Vm -13 0 123
|
|
||||||
Fe+2 + HSO4- = FeHSO4+
|
Fe+2 + HSO4- = FeHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Fe+2 + 2 HS- = Fe(HS)2
|
Fe+2 + 2 HS- = Fe(HS)2
|
||||||
@ -605,9 +612,9 @@ Mn+2 + HCO3- = MnHCO3+
|
|||||||
-log_k 1.95
|
-log_k 1.95
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
Mn+2 + SO4-2 = MnSO4
|
Mn+2 + SO4-2 = MnSO4
|
||||||
-log_k 2.25
|
-gamma 0 -0.098
|
||||||
-delta_h 3.37 kcal
|
-log_k 1.408; -delta_h 21.55
|
||||||
-Vm -1.31 -1.83 62.3 -2.7
|
-Vm 1.88 6.5 10 -3 0.1
|
||||||
Mn+2 + 2 NO3- = Mn(NO3)2
|
Mn+2 + 2 NO3- = Mn(NO3)2
|
||||||
-log_k 0.6
|
-log_k 0.6
|
||||||
-delta_h -0.396 kcal
|
-delta_h -0.396 kcal
|
||||||
@ -700,7 +707,8 @@ Ba+2 + HCO3- = BaHCO3+
|
|||||||
-delta_h 5.56 kcal
|
-delta_h 5.56 kcal
|
||||||
-analytic -3.0938 0.013669
|
-analytic -3.0938 0.013669
|
||||||
Ba+2 + SO4-2 = BaSO4
|
Ba+2 + SO4-2 = BaSO4
|
||||||
-log_k 2.7
|
-log_k 3.457; -delta_h 26.15
|
||||||
|
-vm -6.25 24.66 -4.38 10.97 0.5
|
||||||
Sr+2 + H2O = SrOH+ + H+
|
Sr+2 + H2O = SrOH+ + H+
|
||||||
-log_k -13.29
|
-log_k -13.29
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
@ -819,12 +827,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
|
|||||||
Zn+2 + HCO3- = ZnHCO3+
|
Zn+2 + HCO3- = ZnHCO3+
|
||||||
-log_k 2.1
|
-log_k 2.1
|
||||||
Zn+2 + SO4-2 = ZnSO4
|
Zn+2 + SO4-2 = ZnSO4
|
||||||
-log_k 2.37
|
-gamma 0 0.1
|
||||||
-delta_h 1.36 kcal
|
-log_k 2.26; -delta_h 16.15
|
||||||
-Vm 2.51 0 18.8
|
-Vm 0.409 6.5 2 -3 0
|
||||||
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
||||||
-log_k 3.28
|
-gamma 0.59 0.1
|
||||||
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
|
-log_k 1.15; -delta_h 17.52
|
||||||
|
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
|
||||||
Zn+2 + Br- = ZnBr+
|
Zn+2 + Br- = ZnBr+
|
||||||
-log_k -0.58
|
-log_k -0.58
|
||||||
Zn+2 + 2 Br- = ZnBr2
|
Zn+2 + 2 Br- = ZnBr2
|
||||||
@ -870,12 +879,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
|
|||||||
Cd+2 + HCO3- = CdHCO3+
|
Cd+2 + HCO3- = CdHCO3+
|
||||||
-log_k 1.5
|
-log_k 1.5
|
||||||
Cd+2 + SO4-2 = CdSO4
|
Cd+2 + SO4-2 = CdSO4
|
||||||
-log_k 2.46
|
-gamma 0 0.1
|
||||||
-delta_h 1.08 kcal
|
-log_k 1.016; -delta_h 6.84
|
||||||
-Vm 10.4 0 57.9
|
-Vm 2.11 6.5 10 -3 0.1
|
||||||
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
||||||
-log_k 3.5
|
-gamma 5.201 -0.1
|
||||||
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
|
-log_k 2.688; -delta_h 0.19
|
||||||
|
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
|
||||||
Cd+2 + Br- = CdBr+
|
Cd+2 + Br- = CdBr+
|
||||||
-log_k 2.17
|
-log_k 2.17
|
||||||
-delta_h -0.81 kcal
|
-delta_h -0.81 kcal
|
||||||
@ -995,29 +1005,24 @@ Witherite
|
|||||||
-Vm 46
|
-Vm 46
|
||||||
Gypsum
|
Gypsum
|
||||||
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||||
-log_k -4.58
|
-log_k -4.55; -delta_h -6.70
|
||||||
-delta_h -0.109 kcal
|
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
|
||||||
-analytic 68.2401 0 -3221.51 -25.0627
|
-Vm 73.9
|
||||||
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
|
|
||||||
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
|
|
||||||
Anhydrite
|
Anhydrite
|
||||||
CaSO4 = Ca+2 + SO4-2
|
CaSO4 = Ca+2 + SO4-2
|
||||||
-log_k -4.36
|
log_k -4.25; -delta_h -22.4
|
||||||
-delta_h -1.71 kcal
|
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
||||||
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
|
||||||
-Vm 46.1 # 136.14 / 2.95
|
-Vm 46.1 # 136.14 / 2.95
|
||||||
Celestite
|
Celestite
|
||||||
SrSO4 = Sr+2 + SO4-2
|
SrSO4 = Sr+2 + SO4-2
|
||||||
-log_k -6.63
|
-log_k -6.63
|
||||||
-delta_h -4.037 kcal
|
-delta_h -4.037 kcal
|
||||||
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
|
|
||||||
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
||||||
-Vm 46.4
|
-Vm 46.4
|
||||||
Barite
|
Barite
|
||||||
BaSO4 = Ba+2 + SO4-2
|
BaSO4 = Ba+2 + SO4-2
|
||||||
-log_k -9.97
|
-log_k -9.89; -delta_h 11.82
|
||||||
-delta_h 6.35 kcal
|
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
|
||||||
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
|
|
||||||
-Vm 52.9
|
-Vm 52.9
|
||||||
Arcanite
|
Arcanite
|
||||||
K2SO4 = SO4-2 + 2 K+
|
K2SO4 = SO4-2 + 2 K+
|
||||||
@ -1027,12 +1032,14 @@ Arcanite
|
|||||||
-Vm 65.5
|
-Vm 65.5
|
||||||
Mirabilite
|
Mirabilite
|
||||||
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
||||||
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
|
-log_k -0.706; -delta_h 124
|
||||||
|
-analytical_expression -53.037 0.1242 4562 # ref. 3
|
||||||
Vm 216
|
Vm 216
|
||||||
Thenardite
|
Thenardite
|
||||||
Na2SO4 = 2 Na+ + SO4-2
|
Na2SO4 = 2 Na+ + SO4-2
|
||||||
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
|
-log_k 0.65; -delta_h -23.1
|
||||||
-Vm 52.9
|
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
|
||||||
|
Vm 52.9
|
||||||
Epsomite
|
Epsomite
|
||||||
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
||||||
log_k -1.74; -delta_h 10.57 kJ
|
log_k -1.74; -delta_h 10.57 kJ
|
||||||
@ -1905,7 +1912,6 @@ Pyrolusite
|
|||||||
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
|
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
|
||||||
200 SAVE moles * SOLN_VOL
|
200 SAVE moles * SOLN_VOL
|
||||||
-end
|
-end
|
||||||
|
|
||||||
END
|
END
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
#(a) means amorphous. (d) means disordered, or less crystalline.
|
#(a) means amorphous. (d) means disordered, or less crystalline.
|
||||||
@ -1947,17 +1953,17 @@ END
|
|||||||
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
|
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
|
||||||
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
|
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
|
||||||
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
||||||
# a0 = -gamma x for cations, = 0 for anions.
|
# a0 = -gamma x for cations, = 0 for anions (or fitted).
|
||||||
# For details, consult ref. 1.
|
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
||||||
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
||||||
# Parameters are for calculating the B and D terms:
|
# 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
|
# -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
|
# # b0 b1 b2 d1 d2 d3 tan
|
||||||
# z_i is absolute charge number, m_i is molality of i
|
# z_i is absolute charge number, m_i is molality of i
|
||||||
# B_i = b0 + b1 exp(-b2 * tc)
|
# B_i = b0 + b1 exp(-b2 * tc)
|
||||||
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
|
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
||||||
# D_i = d1 * exp(-d2 tc)
|
# D_i = d1 * exp(-d2 tc)
|
||||||
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
|
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
|
||||||
# For details, consult ref. 4.
|
# For details, consult ref. 4.
|
||||||
|
|||||||
@ -1,10 +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.
|
# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
|
||||||
# Details are given at the end of this file.
|
# Details are given at the end of this file.
|
||||||
|
|
||||||
SOLUTION_MASTER_SPECIES
|
SOLUTION_MASTER_SPECIES
|
||||||
#
|
#
|
||||||
#element species alk gfw_formula element_gfw
|
#element species alk gfw_formula element_gfw
|
||||||
#
|
#
|
||||||
H H+ -1 H 1.008
|
H H+ -1 H 1.008
|
||||||
H(0) H2 0 H
|
H(0) H2 0 H
|
||||||
@ -40,7 +40,7 @@ N(+5) NO3- 0 N
|
|||||||
N(+3) NO2- 0 N
|
N(+3) NO2- 0 N
|
||||||
N(0) N2 0 N
|
N(0) N2 0 N
|
||||||
N(-3) NH4+ 0 N 14.0067
|
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
|
B H3BO3 0 B 10.81
|
||||||
P PO4-3 2 P 30.9738
|
P PO4-3 2 P 30.9738
|
||||||
F F- 0 F 18.9984
|
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 9.31e-9 838 6.96 -2.285 0.206 24.01 0
|
||||||
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
|
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
|
||||||
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
|
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
|
||||||
# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
|
# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
|
||||||
|
|
||||||
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
||||||
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
||||||
@ -76,7 +76,7 @@ H+ = H+
|
|||||||
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
||||||
e- = e-
|
e- = e-
|
||||||
H2O = H2O
|
H2O = H2O
|
||||||
-dw 2.299e-9 -254
|
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
|
||||||
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
||||||
Li+ = Li+
|
Li+ = Li+
|
||||||
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
||||||
@ -107,9 +107,9 @@ Ca+2 = Ca+2
|
|||||||
-dw 0.792e-9 34 5.411 0 1.046
|
-dw 0.792e-9 34 5.411 0 1.046
|
||||||
Sr+2 = Sr+2
|
Sr+2 = Sr+2
|
||||||
-gamma 5.26 0.121
|
-gamma 5.26 0.121
|
||||||
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
|
||||||
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
|
||||||
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
|
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
|
||||||
Ba+2 = Ba+2
|
Ba+2 = Ba+2
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
-gamma 4 0.153 # Barite solubility
|
-gamma 4 0.153 # Barite solubility
|
||||||
@ -143,20 +143,20 @@ CO3-2 = CO3-2
|
|||||||
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
||||||
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
||||||
SO4-2 = SO4-2
|
SO4-2 = SO4-2
|
||||||
-gamma 5 -0.04
|
-gamma 5.0 -0.04
|
||||||
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
|
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
|
||||||
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
|
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
|
||||||
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
|
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
|
||||||
NO3- = NO3-
|
NO3- = NO3-
|
||||||
-gamma 3 0
|
-gamma 3 0
|
||||||
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
||||||
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
|
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
|
||||||
-dw 1.9e-9 104 1.11
|
-dw 1.9e-9 104 1.11
|
||||||
# AmmH+ = AmmH+
|
#AmmH+ = AmmH+
|
||||||
# -gamma 2.50
|
# -gamma 2.5 0
|
||||||
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
||||||
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
|
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
|
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
H3BO3 = H3BO3
|
H3BO3 = H3BO3
|
||||||
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
||||||
-dw 1.1e-9
|
-dw 1.1e-9
|
||||||
@ -170,7 +170,7 @@ F- = F-
|
|||||||
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
|
-viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586
|
||||||
-dw 1.46e-9 -36 4.352
|
-dw 1.46e-9 -36 4.352
|
||||||
Br- = Br-
|
Br- = Br-
|
||||||
-gamma 3 0
|
-gamma 3 0.045
|
||||||
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
|
-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
|
||||||
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
|
-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
|
||||||
-dw 2.09e-9 208 3.5 0 0.5737
|
-dw 2.09e-9 208 3.5 0 0.5737
|
||||||
@ -206,14 +206,14 @@ H2Sg = H2Sg # H2S
|
|||||||
-dw 2.1e-9
|
-dw 2.1e-9
|
||||||
# aqueous species
|
# aqueous species
|
||||||
H2O = OH- + H+
|
H2O = OH- + H+
|
||||||
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
|
||||||
-gamma 3.5 0
|
-gamma 3.5 0
|
||||||
|
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
||||||
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
||||||
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
||||||
-dw 5.27e-9 478 0.8695
|
-dw 5.27e-9 478 0.8695
|
||||||
2 H2O = O2 + 4 H+ + 4 e-
|
2 H2O = O2 + 4 H+ + 4 e-
|
||||||
-log_k -86.08
|
-log_k -86.06; -delta_h 138.43 kcal
|
||||||
-delta_h 134.79 kcal
|
-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
|
||||||
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
||||||
-dw 2.35e-9
|
-dw 2.35e-9
|
||||||
2 H+ + 2 e- = H2
|
2 H+ + 2 e- = H2
|
||||||
@ -300,11 +300,11 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
|
|||||||
-Vm 7 # Pray et al., 1952, IEC 44 1146
|
-Vm 7 # Pray et al., 1952, IEC 44 1146
|
||||||
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
||||||
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
||||||
-log_k 119.077
|
-log_k 119.077
|
||||||
-delta_h -187.055 kcal
|
-delta_h -187.055 kcal
|
||||||
-gamma 2.5 0
|
-gamma 2.5 0
|
||||||
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
||||||
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
|
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
-dw 1.98e-9 203 1.47 2.644 6.81e-2
|
-dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
#AmmH+ = Amm + H+
|
#AmmH+ = Amm + H+
|
||||||
NH4+ = NH3 + H+
|
NH4+ = NH3 + H+
|
||||||
@ -312,15 +312,15 @@ NH4+ = NH3 + H+
|
|||||||
-delta_h 12.48 kcal
|
-delta_h 12.48 kcal
|
||||||
-analytic 0.6322 -0.001225 -2835.76
|
-analytic 0.6322 -0.001225 -2835.76
|
||||||
-Vm 6.69 2.8 3.58 -2.88 1.43
|
-Vm 6.69 2.8 3.58 -2.88 1.43
|
||||||
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
|
-viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769
|
||||||
-dw 2.28e-9
|
-dw 2.28e-9
|
||||||
#AmmH+ + SO4-2 = AmmHSO4-
|
#AmmH+ + SO4-2 = AmmHSO4-
|
||||||
NH4+ + SO4-2 = NH4SO4-
|
NH4+ + SO4-2 = NH4SO4-
|
||||||
-gamma 2.08 -0.0416
|
-gamma 3.64 -4.75e-2
|
||||||
-log_k 1.211; -delta_h 8.56 kJ
|
-log_k 1.276; -delta_h -3.24 kcal
|
||||||
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
|
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
|
||||||
-viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627
|
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
|
||||||
-dw 0.9e-9 100 2.1 2 0
|
-dw 1.56e-9 498 25 0.5 0.684
|
||||||
H3BO3 = H2BO3- + H+
|
H3BO3 = H2BO3- + H+
|
||||||
-log_k -9.24
|
-log_k -9.24
|
||||||
-delta_h 3.224 kcal
|
-delta_h 3.224 kcal
|
||||||
@ -372,13 +372,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
|
|||||||
-log_k 10.91; -delta_h 4.38 kcal
|
-log_k 10.91; -delta_h 4.38 kcal
|
||||||
-analytic -6.009 3.377e-2 2044
|
-analytic -6.009 3.377e-2 2044
|
||||||
-gamma 6 0
|
-gamma 6 0
|
||||||
-Vm 30.19 .01 5.75 -2.78 .308 5.4
|
-Vm 3.19 .01 5.75 -2.78 .308 5.4
|
||||||
-dw 5.06e-10
|
-dw 5.06e-10
|
||||||
Ca+2 + SO4-2 = CaSO4
|
Ca+2 + SO4-2 = CaSO4
|
||||||
-log_k 2.25
|
-gamma 0 4.45e-2
|
||||||
-delta_h 1.325 kcal
|
-log_k 2.14; -delta_h 24.4
|
||||||
-dw 4.71e-10
|
-analytical_expression 1.478 8.29e-3 -538.2
|
||||||
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
|
-vm 2.7 2 2 -3.7
|
||||||
|
-dw 4.71e-9
|
||||||
Ca+2 + HSO4- = CaHSO4+
|
Ca+2 + HSO4- = CaHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Ca+2 + PO4-3 = CaPO4-
|
Ca+2 + PO4-3 = CaPO4-
|
||||||
@ -415,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
|
|||||||
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
||||||
-dw 4.78e-10
|
-dw 4.78e-10
|
||||||
Mg+2 + SO4-2 = MgSO4
|
Mg+2 + SO4-2 = MgSO4
|
||||||
-gamma 0 0.2
|
-gamma 0 0.20
|
||||||
-log_k 2.42; -delta_h 19 kJ
|
-log_k 2.42; -delta_h 19.0
|
||||||
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm 8.65 -10.21 29.58 -18.6 1.061
|
-Vm 11.92 -27.758 29.752 -10.302 -0.1
|
||||||
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
|
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
|
||||||
-dw 4.45e-10
|
-dw 4.45e-10
|
||||||
SO4-2 + MgSO4 = Mg(SO4)2-2
|
SO4-2 + MgSO4 = Mg(SO4)2-2
|
||||||
-gamma 7 0.047
|
-gamma 7 0.047
|
||||||
-log_k 0.52; -delta_h -13.6 kJ
|
-log_k 0.52; -delta_h -13.6
|
||||||
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
|
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
|
||||||
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
|
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
|
||||||
-dw 0.845e-9 -200 8 0 0.965
|
-dw 1.11e-9 -500 3.5 0.5 0.731
|
||||||
Mg+2 + PO4-3 = MgPO4-
|
Mg+2 + PO4-3 = MgPO4-
|
||||||
-log_k 6.589
|
-log_k 6.589
|
||||||
-delta_h 3.1 kcal
|
-delta_h 3.1 kcal
|
||||||
@ -453,12 +454,19 @@ Na+ + HCO3- = NaHCO3
|
|||||||
-viscosity -4e-2 -2.717 1.67e-5
|
-viscosity -4e-2 -2.717 1.67e-5
|
||||||
-dw 6.73e-10
|
-dw 6.73e-10
|
||||||
Na+ + SO4-2 = NaSO4-
|
Na+ + SO4-2 = NaSO4-
|
||||||
-gamma 5.5 0
|
-gamma 3.5 0.1072
|
||||||
-log_k 0.6; -delta_h -14.4 kJ
|
-log_k 0.94; -delta_h 8.23
|
||||||
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
|
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
|
||||||
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
|
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
|
||||||
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
|
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
|
||||||
-dw 1.13e-9 -23 8.5 0.392 0.521
|
-dw 4e-10 -200 3.5 0.5 0.5
|
||||||
|
2 Na+ + SO4-2 = Na2SO4
|
||||||
|
-gamma 0 8.85e-2
|
||||||
|
-log_k -2.37; -delta_h 82
|
||||||
|
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
|
||||||
|
-Vm 9.405 -15.5 25 8.4 0.25
|
||||||
|
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
|
||||||
|
-dw 0.8e-9
|
||||||
Na+ + HPO4-2 = NaHPO4-
|
Na+ + HPO4-2 = NaHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -473,11 +481,11 @@ K+ + HCO3- = KHCO3
|
|||||||
-viscosity 0.7 -1.289 9e-2
|
-viscosity 0.7 -1.289 9e-2
|
||||||
K+ + SO4-2 = KSO4-
|
K+ + SO4-2 = KSO4-
|
||||||
-gamma 5.4 0.19
|
-gamma 5.4 0.19
|
||||||
-log_k 0.6; -delta_h -10.4 kJ
|
-log_k 1.18; -delta_h 3
|
||||||
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
||||||
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
|
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
|
||||||
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
|
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
|
||||||
-dw 0.9e-9 63 8.48 0 1.8
|
-dw 1.22e-9 100 25 0.5 2.5
|
||||||
K+ + HPO4-2 = KHPO4-
|
K+ + HPO4-2 = KHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -497,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
|
|||||||
Fe+2 + HCO3- = FeHCO3+
|
Fe+2 + HCO3- = FeHCO3+
|
||||||
-log_k 2
|
-log_k 2
|
||||||
Fe+2 + SO4-2 = FeSO4
|
Fe+2 + SO4-2 = FeSO4
|
||||||
-log_k 2.25
|
-log_k 2.25; -delta_h 3.23 kcal
|
||||||
-delta_h 3.23 kcal
|
-Vm 5.8 6.5 3.7 -3 -0.09
|
||||||
-Vm -13 0 123
|
|
||||||
Fe+2 + HSO4- = FeHSO4+
|
Fe+2 + HSO4- = FeHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Fe+2 + 2 HS- = Fe(HS)2
|
Fe+2 + 2 HS- = Fe(HS)2
|
||||||
@ -601,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
|
|||||||
-log_k 1.95
|
-log_k 1.95
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
Mn+2 + SO4-2 = MnSO4
|
Mn+2 + SO4-2 = MnSO4
|
||||||
-log_k 2.25
|
-gamma 0 -0.098
|
||||||
-delta_h 3.37 kcal
|
-log_k 1.408; -delta_h 21.55
|
||||||
-Vm -1.31 -1.83 62.3 -2.7
|
-Vm 1.88 6.5 10 -3 0.1
|
||||||
Mn+2 + 2 NO3- = Mn(NO3)2
|
Mn+2 + 2 NO3- = Mn(NO3)2
|
||||||
-log_k 0.6
|
-log_k 0.6
|
||||||
-delta_h -0.396 kcal
|
-delta_h -0.396 kcal
|
||||||
@ -672,7 +679,7 @@ H4SiO4 = H3SiO4- + H+
|
|||||||
-delta_h 6.12 kcal
|
-delta_h 6.12 kcal
|
||||||
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
|
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
|
||||||
-gamma 4 0
|
-gamma 4 0
|
||||||
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1
|
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
|
||||||
H4SiO4 = H2SiO4-2 + 2 H+
|
H4SiO4 = H2SiO4-2 + 2 H+
|
||||||
-log_k -23
|
-log_k -23
|
||||||
-delta_h 17.6 kcal
|
-delta_h 17.6 kcal
|
||||||
@ -696,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
|
|||||||
-delta_h 5.56 kcal
|
-delta_h 5.56 kcal
|
||||||
-analytic -3.0938 0.013669
|
-analytic -3.0938 0.013669
|
||||||
Ba+2 + SO4-2 = BaSO4
|
Ba+2 + SO4-2 = BaSO4
|
||||||
-log_k 2.7
|
-log_k 3.457; -delta_h 26.15
|
||||||
|
-vm -6.25 24.66 -4.38 10.97 0.5
|
||||||
Sr+2 + H2O = SrOH+ + H+
|
Sr+2 + H2O = SrOH+ + H+
|
||||||
-log_k -13.29
|
-log_k -13.29
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
@ -815,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
|
|||||||
Zn+2 + HCO3- = ZnHCO3+
|
Zn+2 + HCO3- = ZnHCO3+
|
||||||
-log_k 2.1
|
-log_k 2.1
|
||||||
Zn+2 + SO4-2 = ZnSO4
|
Zn+2 + SO4-2 = ZnSO4
|
||||||
-log_k 2.37
|
-gamma 0 0.1
|
||||||
-delta_h 1.36 kcal
|
-log_k 2.26; -delta_h 16.15
|
||||||
-Vm 2.51 0 18.8
|
-Vm 0.409 6.5 2 -3 0
|
||||||
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
||||||
-log_k 3.28
|
-gamma 0.59 0.1
|
||||||
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
|
-log_k 1.15; -delta_h 17.52
|
||||||
|
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
|
||||||
Zn+2 + Br- = ZnBr+
|
Zn+2 + Br- = ZnBr+
|
||||||
-log_k -0.58
|
-log_k -0.58
|
||||||
Zn+2 + 2 Br- = ZnBr2
|
Zn+2 + 2 Br- = ZnBr2
|
||||||
@ -866,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
|
|||||||
Cd+2 + HCO3- = CdHCO3+
|
Cd+2 + HCO3- = CdHCO3+
|
||||||
-log_k 1.5
|
-log_k 1.5
|
||||||
Cd+2 + SO4-2 = CdSO4
|
Cd+2 + SO4-2 = CdSO4
|
||||||
-log_k 2.46
|
-gamma 0 0.1
|
||||||
-delta_h 1.08 kcal
|
-log_k 1.016; -delta_h 6.84
|
||||||
-Vm 10.4 0 57.9
|
-Vm 2.11 6.5 10 -3 0.1
|
||||||
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
||||||
-log_k 3.5
|
-gamma 5.201 -0.1
|
||||||
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
|
-log_k 2.688; -delta_h 0.19
|
||||||
|
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
|
||||||
Cd+2 + Br- = CdBr+
|
Cd+2 + Br- = CdBr+
|
||||||
-log_k 2.17
|
-log_k 2.17
|
||||||
-delta_h -0.81 kcal
|
-delta_h -0.81 kcal
|
||||||
@ -991,29 +1001,24 @@ Witherite
|
|||||||
-Vm 46
|
-Vm 46
|
||||||
Gypsum
|
Gypsum
|
||||||
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||||
-log_k -4.58
|
-log_k -4.55; -delta_h -6.70
|
||||||
-delta_h -0.109 kcal
|
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
|
||||||
-analytic 68.2401 0 -3221.51 -25.0627
|
-Vm 73.9
|
||||||
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
|
|
||||||
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
|
|
||||||
Anhydrite
|
Anhydrite
|
||||||
CaSO4 = Ca+2 + SO4-2
|
CaSO4 = Ca+2 + SO4-2
|
||||||
-log_k -4.36
|
log_k -4.25; -delta_h -22.4
|
||||||
-delta_h -1.71 kcal
|
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
||||||
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
|
||||||
-Vm 46.1 # 136.14 / 2.95
|
-Vm 46.1 # 136.14 / 2.95
|
||||||
Celestite
|
Celestite
|
||||||
SrSO4 = Sr+2 + SO4-2
|
SrSO4 = Sr+2 + SO4-2
|
||||||
-log_k -6.63
|
-log_k -6.63
|
||||||
-delta_h -4.037 kcal
|
-delta_h -4.037 kcal
|
||||||
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
|
|
||||||
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
||||||
-Vm 46.4
|
-Vm 46.4
|
||||||
Barite
|
Barite
|
||||||
BaSO4 = Ba+2 + SO4-2
|
BaSO4 = Ba+2 + SO4-2
|
||||||
-log_k -9.97
|
-log_k -9.89; -delta_h 11.82
|
||||||
-delta_h 6.35 kcal
|
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
|
||||||
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
|
|
||||||
-Vm 52.9
|
-Vm 52.9
|
||||||
Arcanite
|
Arcanite
|
||||||
K2SO4 = SO4-2 + 2 K+
|
K2SO4 = SO4-2 + 2 K+
|
||||||
@ -1023,12 +1028,14 @@ Arcanite
|
|||||||
-Vm 65.5
|
-Vm 65.5
|
||||||
Mirabilite
|
Mirabilite
|
||||||
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
||||||
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
|
-log_k -0.706; -delta_h 124
|
||||||
|
-analytical_expression -53.037 0.1242 4562 # ref. 3
|
||||||
Vm 216
|
Vm 216
|
||||||
Thenardite
|
Thenardite
|
||||||
Na2SO4 = 2 Na+ + SO4-2
|
Na2SO4 = 2 Na+ + SO4-2
|
||||||
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
|
-log_k 0.65; -delta_h -23.1
|
||||||
-Vm 52.9
|
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
|
||||||
|
Vm 52.9
|
||||||
Epsomite
|
Epsomite
|
||||||
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
||||||
log_k -1.74; -delta_h 10.57 kJ
|
log_k -1.74; -delta_h 10.57 kJ
|
||||||
@ -1240,7 +1247,7 @@ CH4(g)
|
|||||||
#Amm(g)
|
#Amm(g)
|
||||||
# Amm = Amm
|
# Amm = Amm
|
||||||
NH3(g)
|
NH3(g)
|
||||||
NH3 = NH3
|
NH3 = NH3
|
||||||
-log_k 1.7966
|
-log_k 1.7966
|
||||||
-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
|
-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
|
||||||
-T_c 405.6; -P_c 111.3; -Omega 0.25
|
-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).
|
# Av is the Debye-H<>ckel limiting slope (DH_AV in PHREEQC basic).
|
||||||
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
|
# a0 is the ion-size parameter in the extended Debye-H<>ckel equation:
|
||||||
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
||||||
# a0 = -gamma x for cations, = 0 for anions.
|
# a0 = -gamma x for cations, = 0 for anions (or fitted).
|
||||||
# For details, consult ref. 1.
|
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
||||||
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
||||||
# Parameters are for calculating the B and D terms:
|
# 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
|
# -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
|
# # b0 b1 b2 d1 d2 d3 tan
|
||||||
# z_i is absolute charge number, m_i is molality of i
|
# z_i is absolute charge number, m_i is molality of i
|
||||||
# B_i = b0 + b1 exp(-b2 * tc)
|
# B_i = b0 + b1 exp(-b2 * tc)
|
||||||
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
|
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
||||||
# D_i = d1 * exp(-d2 tc)
|
# D_i = d1 * exp(-d2 tc)
|
||||||
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
|
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
|
||||||
# For details, consult ref. 4.
|
# For details, consult ref. 4.
|
||||||
|
|||||||
@ -1,8 +1,4 @@
|
|||||||
# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024 19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133
|
# pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
|
||||||
# Created 22 May 2024 19:49:25
|
|
||||||
# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat
|
|
||||||
|
|
||||||
# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
|
|
||||||
# diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
|
# diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
|
||||||
# Details are given at the end of this file.
|
# Details are given at the end of this file.
|
||||||
|
|
||||||
@ -73,13 +69,13 @@ Mg+2 = Mg+2
|
|||||||
-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
|
-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
|
||||||
-dw 0.705e-9 -4 5.569 0 1.047
|
-dw 0.705e-9 -4 5.569 0 1.047
|
||||||
Ca+2 = Ca+2
|
Ca+2 = Ca+2
|
||||||
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
|
-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1
|
||||||
-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
|
-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M
|
||||||
-dw 0.792e-9 34 5.411 0 1.046
|
-dw 0.792e-9 34 5.411 0 1.046
|
||||||
Sr+2 = Sr+2
|
Sr+2 = Sr+2
|
||||||
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
-Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956
|
||||||
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
-viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762
|
||||||
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
|
-dw 0.794e-9 18 0.681 2.069 0.965 0.271
|
||||||
Ba+2 = Ba+2
|
Ba+2 = Ba+2
|
||||||
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
|
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
|
||||||
-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
|
-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
|
||||||
@ -217,11 +213,11 @@ Anthophyllite
|
|||||||
log_k 66.8
|
log_k 66.8
|
||||||
-delta_H -483 kJ/mol
|
-delta_H -483 kJ/mol
|
||||||
Vm 269
|
Vm 269
|
||||||
Antigorite
|
# Antigorite
|
||||||
Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
|
# Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat
|
||||||
log_k 477.19
|
# log_k 477.19 # seawater is impossibly supersaturated
|
||||||
-delta_H -3364 kJ/mol
|
# -delta_H -3364 kJ/mol
|
||||||
Vm 1745
|
# Vm 1745
|
||||||
Aragonite
|
Aragonite
|
||||||
CaCO3 = CO3-2 + Ca+2
|
CaCO3 = CO3-2 + Ca+2
|
||||||
log_k -8.336
|
log_k -8.336
|
||||||
@ -1030,7 +1026,7 @@ END
|
|||||||
# # b0 b1 b2 d1 d2 d3 tan
|
# # b0 b1 b2 d1 d2 d3 tan
|
||||||
# z_i is absolute charge number, m_i is molality of i
|
# z_i is absolute charge number, m_i is molality of i
|
||||||
# B_i = b0 + b1 exp(-b2 * tc)
|
# B_i = b0 + b1 exp(-b2 * tc)
|
||||||
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions
|
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
||||||
# D_i = d1 * exp(-d2 tc)
|
# D_i = d1 * exp(-d2 tc)
|
||||||
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
|
# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 <20> m_i)^d3) / (2 + fI), fI is an ionic strength term.
|
||||||
# For details, consult ref. 5.
|
# For details, consult ref. 5.
|
||||||
|
|||||||
269
database/sit.dat
269
database/sit.dat
@ -6,153 +6,153 @@ SOLUTION_SPECIES
|
|||||||
# Name : ThermoChimie project
|
# Name : ThermoChimie project
|
||||||
# Database date: 22/08/2023 0:00:00
|
# Database date: 22/08/2023 0:00:00
|
||||||
# Generated by XCheck Tool v5.2.0
|
# 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
|
# Redox states modified by David Parkhurst May 18, 2024
|
||||||
# GFW of S(6) and Si modified by David Parkhurst May 18, 2024
|
# GFW of S(6) and Si modified by David Parkhurst May 18, 2024
|
||||||
SOLUTION_MASTER_SPECIES
|
SOLUTION_MASTER_SPECIES
|
||||||
#element species alk gfw_formula element_gfw
|
#element species alk gfw_formula element_gfw
|
||||||
E e- 1 0 0
|
E e- 1 0 0
|
||||||
# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations
|
# 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
|
Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436
|
||||||
Adipate Adipate-2 1 Adipate 144.0700
|
Adipate Adipate-2 1 Adipate 144.0700
|
||||||
Acetate Acetate- 1 Acetate 59.0100
|
Acetate Acetate- 1 Acetate 59.0100
|
||||||
Ag Ag+ -2 Ag 107.8682
|
Ag Ag+ -2 Ag 107.8682
|
||||||
Al Al+3 0 Al 26.9815
|
Al Al+3 0 Al 26.9815
|
||||||
Am Am+3 0 Am 243.0000
|
Am Am+3 0 Am 243.0000
|
||||||
Am(+3) Am+3 0 Am 243.0000
|
Am(+3) Am+3 0 Am 243.0000
|
||||||
Am(+2) Am+2 0 Am 243.0000
|
Am(+2) Am+2 0 Am 243.0000
|
||||||
Am(+4) Am+4 0 Am 243.0000
|
Am(+4) Am+4 0 Am 243.0000
|
||||||
Am(+5) AmO2+ 0 Am 243.0000
|
Am(+5) AmO2+ 0 Am 243.0000
|
||||||
Am(+6) AmO2+2 0 Am 243.0000
|
Am(+6) AmO2+2 0 Am 243.0000
|
||||||
As AsO4-3 2 As 74.9216
|
As AsO4-3 2 As 74.9216
|
||||||
As(+5) AsO4-3 2 As 74.9216
|
As(+5) AsO4-3 2 As 74.9216
|
||||||
As(+3) H3(AsO3) 0 As 74.9216
|
As(+3) H3(AsO3) 0 As 74.9216
|
||||||
B B(OH)4- 1 B 10.8110
|
B B(OH)4- 1 B 10.8110
|
||||||
Ba Ba+2 0 Ba 137.3270
|
Ba Ba+2 0 Ba 137.3270
|
||||||
Be Be+2 0 Be 9.0122
|
Be Be+2 0 Be 9.0122
|
||||||
Br Br- 0 Br 79.9040
|
Br Br- 0 Br 79.9040
|
||||||
C CO3-2 2 C 12.0110
|
C CO3-2 2 C 12.0110
|
||||||
C(2) CO 0 C # DLP
|
C(2) CO 0 C # DLP
|
||||||
C(+4) CO3-2 2 C 12.0110
|
C(+4) CO3-2 2 C 12.0110
|
||||||
C(-4) CH4 0 C 12.0110
|
C(-4) CH4 0 C 12.0110
|
||||||
Ca Ca+2 0 Ca 40.0780
|
Ca Ca+2 0 Ca 40.0780
|
||||||
Cd Cd+2 -1 Cd 112.4110
|
Cd Cd+2 -1 Cd 112.4110
|
||||||
Cit Cit-3 1 Cit 189.1013
|
Cit Cit-3 1 Cit 189.1013
|
||||||
Cl Cl- 0 Cl 35.4527
|
Cl Cl- 0 Cl 35.4527
|
||||||
Cl(-1) Cl- 0 Cl # DLP
|
Cl(-1) Cl- 0 Cl # DLP
|
||||||
Cl(0) Cl2 0 Cl # DLP
|
Cl(0) Cl2 0 Cl # DLP
|
||||||
Cl(7) ClO4- 0 Cl # DLP
|
Cl(7) ClO4- 0 Cl # DLP
|
||||||
Cm Cm+3 0 Cm 247.0000
|
Cm Cm+3 0 Cm 247.0000
|
||||||
Co Co+2 0 Co 58.9332
|
Co Co+2 0 Co 58.9332
|
||||||
Cr CrO4-2 1 Cr 51.9961
|
Cr CrO4-2 1 Cr 51.9961
|
||||||
Cr(+6) CrO4-2 1 Cr 51.9961
|
Cr(+6) CrO4-2 1 Cr 51.9961
|
||||||
Cr(+2) Cr+2 -1 Cr 51.9961
|
Cr(+2) Cr+2 -1 Cr 51.9961
|
||||||
Cr(+3) Cr+3 2 Cr 51.9961
|
Cr(+3) Cr+3 2 Cr 51.9961
|
||||||
Cs Cs+ 0 Cs 132.9054
|
Cs Cs+ 0 Cs 132.9054
|
||||||
Cu Cu+2 0 Cu 63.5460
|
Cu Cu+2 0 Cu 63.5460
|
||||||
Cu(+2) Cu+2 0 Cu 63.5460
|
Cu(+2) Cu+2 0 Cu 63.5460
|
||||||
Cu(+1) Cu+ -2 Cu 63.5460
|
Cu(+1) Cu+ -2 Cu 63.5460
|
||||||
Edta Edta-4 2 Edta 288.2134
|
Edta Edta-4 2 Edta 288.2134
|
||||||
Eu Eu+3 0 Eu 151.9650
|
Eu Eu+3 0 Eu 151.9650
|
||||||
Eu(+3) Eu+3 0 Eu 151.9650
|
Eu(+3) Eu+3 0 Eu 151.9650
|
||||||
Eu(+2) Eu+2 0 Eu 151.9650
|
Eu(+2) Eu+2 0 Eu 151.9650
|
||||||
F F- 0 F 18.9984
|
F F- 0 F 18.9984
|
||||||
Fe Fe+2 0 Fe 55.8470
|
Fe Fe+2 0 Fe 55.8470
|
||||||
Fe(+2) Fe+2 0 Fe 55.8470
|
Fe(+2) Fe+2 0 Fe 55.8470
|
||||||
Fe(+3) Fe+3 -2 Fe 55.8470
|
Fe(+3) Fe+3 -2 Fe 55.8470
|
||||||
Glu HGlu- 0 Glu 194.1380
|
Glu HGlu- 0 Glu 194.1380
|
||||||
H H+ -1 H 1.0079
|
H H+ -1 H 1.0079
|
||||||
H(+1) H+ -1 H 1.0079
|
H(+1) H+ -1 H 1.0079
|
||||||
H(0) H2 0 H 1.0079
|
H(0) H2 0 H 1.0079
|
||||||
Hf Hf+4 -4 Hf 178.4900
|
Hf Hf+4 -4 Hf 178.4900
|
||||||
Hg Hg+2 -2 Hg 200.5900
|
Hg Hg+2 -2 Hg 200.5900
|
||||||
Hg(+2) Hg+2 -2 Hg 200.5900
|
Hg(+2) Hg+2 -2 Hg 200.5900
|
||||||
Hg(+1) Hg2+2 0 Hg 200.5900
|
Hg(+1) Hg2+2 0 Hg 200.5900
|
||||||
Ho Ho+3 0 Ho 164.9303
|
Ho Ho+3 0 Ho 164.9303
|
||||||
I I- 0 I 126.9045
|
I I- 0 I 126.9045
|
||||||
I(-1) I- 0 I 126.9045
|
I(-1) I- 0 I 126.9045
|
||||||
I(1) IO- 0 I # DLP
|
I(1) IO- 0 I # DLP
|
||||||
I(+5) IO3- 0 I 126.9045
|
I(+5) IO3- 0 I 126.9045
|
||||||
I(7) IO4- 0 I # DLP
|
I(7) IO4- 0 I # DLP
|
||||||
Isa HIsa- 0 Isa 178.1421
|
Isa HIsa- 0 Isa 178.1421
|
||||||
K K+ 0 K 39.0983
|
K K+ 0 K 39.0983
|
||||||
Li Li+ 0 Li 6.9410
|
Li Li+ 0 Li 6.9410
|
||||||
Malonate Malonate-2 1 Malonate 102.0464
|
Malonate Malonate-2 1 Malonate 102.0464
|
||||||
Mg Mg+2 0 Mg 24.3050
|
Mg Mg+2 0 Mg 24.3050
|
||||||
Mn Mn+2 0 Mn 54.9380
|
Mn Mn+2 0 Mn 54.9380
|
||||||
Mn(+2) Mn+2 0 Mn # DLP
|
Mn(+2) Mn+2 0 Mn # DLP
|
||||||
Mn(+3) Mn+3 0 Mn # DLP
|
Mn(+3) Mn+3 0 Mn # DLP
|
||||||
Mn(+5) MnO4-3 0 Mn # DLP
|
Mn(+5) MnO4-3 0 Mn # DLP
|
||||||
Mn(+6) MnO4-2 0 Mn # DLP
|
Mn(+6) MnO4-2 0 Mn # DLP
|
||||||
Mn(+7) MnO4- 0 Mn # DLP
|
Mn(+7) MnO4- 0 Mn # DLP
|
||||||
Mo MoO4-2 0 Mo 95.9400
|
Mo MoO4-2 0 Mo 95.9400
|
||||||
Mo(6) MoO4-2 0 Mo # DLP
|
Mo(6) MoO4-2 0 Mo # DLP
|
||||||
Mo(3) Mo+3 0 Mo # DLP
|
Mo(3) Mo+3 0 Mo # DLP
|
||||||
N NO3- 0 N 14.0067
|
N NO3- 0 N 14.0067
|
||||||
N(+5) NO3- 0 N 14.0067
|
N(+5) NO3- 0 N 14.0067
|
||||||
N(-3) NH3 1 N 14.0067
|
N(-3) NH3 1 N 14.0067
|
||||||
Na Na+ 0 Na 22.9898
|
Na Na+ 0 Na 22.9898
|
||||||
Nb Nb(OH)6- 1 Nb 92.9064
|
Nb Nb(OH)6- 1 Nb 92.9064
|
||||||
Ni Ni+2 0 Ni 58.6900
|
Ni Ni+2 0 Ni 58.6900
|
||||||
Np NpO2+2 0 Np 237.0480
|
Np NpO2+2 0 Np 237.0480
|
||||||
Np(+6) NpO2+2 0 Np 237.0480
|
Np(+6) NpO2+2 0 Np 237.0480
|
||||||
Np(+3) Np+3 0 Np 237.0480
|
Np(+3) Np+3 0 Np 237.0480
|
||||||
Np(+4) Np+4 -3 Np 237.0480
|
Np(+4) Np+4 -3 Np 237.0480
|
||||||
Np(+5) NpO2+ 0 Np 237.0480
|
Np(+5) NpO2+ 0 Np 237.0480
|
||||||
Nta Nta-3 1 Nta 188.1165
|
Nta Nta-3 1 Nta 188.1165
|
||||||
O H2O 0 O 15.9994
|
O H2O 0 O 15.9994
|
||||||
O(-2) H2O 0 O 15.9994
|
O(-2) H2O 0 O 15.9994
|
||||||
O(0) O2 0 O 15.9994
|
O(0) O2 0 O 15.9994
|
||||||
Ox Ox-2 0 Ox 88.0196
|
Ox Ox-2 0 Ox 88.0196
|
||||||
P H2(PO4)- 0 P 30.9738
|
P H2(PO4)- 0 P 30.9738
|
||||||
Pa Pa+4 -3 Pa 231.0359
|
Pa Pa+4 -3 Pa 231.0359
|
||||||
Pa(+4) Pa+4 -3 Pa 231.0359
|
Pa(+4) Pa+4 -3 Pa 231.0359
|
||||||
Pa(+5) PaO2+ 0 Pa 231.0359
|
Pa(+5) PaO2+ 0 Pa 231.0359
|
||||||
Pb Pb+2 -1 Pb 207.2000
|
Pb Pb+2 -1 Pb 207.2000
|
||||||
Pd Pd+2 -4 Pd 106.4200
|
Pd Pd+2 -4 Pd 106.4200
|
||||||
Phthalat Phthalat-2 2 Phthalat 164.0840
|
Phthalat Phthalat-2 2 Phthalat 164.0840
|
||||||
Pu PuO2+2 0 Pu 244.0000
|
Pu PuO2+2 0 Pu 244.0000
|
||||||
Pu(+6) PuO2+2 0 Pu 244.0000
|
Pu(+6) PuO2+2 0 Pu 244.0000
|
||||||
Pu(+3) Pu+3 0 Pu 244.0000
|
Pu(+3) Pu+3 0 Pu 244.0000
|
||||||
Pu(+4) Pu+4 -3 Pu 244.0000
|
Pu(+4) Pu+4 -3 Pu 244.0000
|
||||||
Pu(+5) PuO2+ -1 Pu 244.0000
|
Pu(+5) PuO2+ -1 Pu 244.0000
|
||||||
Pyrophos Pyrophos-4 2 Pyrophos 173.9500
|
Pyrophos Pyrophos-4 2 Pyrophos 173.9500
|
||||||
Ra Ra+2 0 Ra 226.0250
|
Ra Ra+2 0 Ra 226.0250
|
||||||
Rb Rb+ 0 Rb 85.4678
|
Rb Rb+ 0 Rb 85.4678
|
||||||
S SO4-2 0 S 32.0660
|
S SO4-2 0 S 32.0660
|
||||||
S(+6) SO4-2 0 SO4 32.0660 # DLP
|
S(+6) SO4-2 0 SO4 32.0660 # DLP
|
||||||
S(-2) HS- 1 S 32.0660
|
S(-2) HS- 1 S 32.0660
|
||||||
S(+2) S2O3-2 0 S 32.0660
|
S(+2) S2O3-2 0 S 32.0660
|
||||||
S(+3) S2O4-2 0 S 32.0660
|
S(+3) S2O4-2 0 S 32.0660
|
||||||
S(+4) SO3-2 1 S 32.0660
|
S(+4) SO3-2 1 S 32.0660
|
||||||
S(8) HSO5- 0 S # DLP
|
S(8) HSO5- 0 S # DLP
|
||||||
Sb Sb(OH)3 0 Sb 121.7600
|
Sb Sb(OH)3 0 Sb 121.7600
|
||||||
Sb(+3) 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
|
Sb(+5) Sb(OH)5 -6 Sb 121.7600
|
||||||
Se SeO4-2 0 Se 78.9600
|
Se SeO4-2 0 Se 78.9600
|
||||||
Se(+6) SeO4-2 0 Se 78.9600
|
Se(+6) SeO4-2 0 Se 78.9600
|
||||||
Se(-2) HSe- -1 Se 78.9600
|
Se(-2) HSe- -1 Se 78.9600
|
||||||
Se(+4) SeO3-2 1 Se 78.9600
|
Se(+4) SeO3-2 1 Se 78.9600
|
||||||
Si H4(SiO4) 0 SiO2 28.0855 # DLP
|
Si H4(SiO4) 0 SiO2 28.0855 # DLP
|
||||||
Sm Sm+3 0 Sm 150.3600
|
Sm Sm+3 0 Sm 150.3600
|
||||||
Sn Sn+2 -2 Sn 118.7100
|
Sn Sn+2 -2 Sn 118.7100
|
||||||
Sn(+2) Sn+2 -2 Sn 118.7100
|
Sn(+2) Sn+2 -2 Sn 118.7100
|
||||||
Sn(+4) Sn+4 -4 Sn 118.7100
|
Sn(+4) Sn+4 -4 Sn 118.7100
|
||||||
Sr Sr+2 0 Sr 87.6200
|
Sr Sr+2 0 Sr 87.6200
|
||||||
Succinat Succinat-2 1 Succinat 116.0700
|
Succinat Succinat-2 1 Succinat 116.0700
|
||||||
Suberate Suberate-2 1 Suberate 172.1804
|
Suberate Suberate-2 1 Suberate 172.1804
|
||||||
Tc TcO(OH)2 0 Tc 98.0000
|
Tc TcO(OH)2 0 Tc 98.0000
|
||||||
Tc(+4) TcO(OH)2 0 Tc 98.0000
|
Tc(+4) TcO(OH)2 0 Tc 98.0000
|
||||||
Tc(+7) TcO4- 0 Tc 98.0000
|
Tc(+7) TcO4- 0 Tc 98.0000
|
||||||
Tc(+6) TcO4-2 0 Tc 98.0000
|
Tc(+6) TcO4-2 0 Tc 98.0000
|
||||||
Th Th+4 0 Th 232.0381
|
Th Th+4 0 Th 232.0381
|
||||||
U UO2+2 0 U 238.0289
|
U UO2+2 0 U 238.0289
|
||||||
U(+6) UO2+2 0 U 238.0289
|
U(+6) UO2+2 0 U 238.0289
|
||||||
U(+3) U+3 0 U 238.0289
|
U(+3) U+3 0 U 238.0289
|
||||||
U(+4) U+4 -3 U 238.0289
|
U(+4) U+4 -3 U 238.0289
|
||||||
U(+5) UO2+ 0 U 238.0289
|
U(+5) UO2+ 0 U 238.0289
|
||||||
Zn Zn+2 0 Zn 65.3900
|
Zn Zn+2 0 Zn 65.3900
|
||||||
Zr Zr+4 -4 Zr 91.2200
|
Zr Zr+4 -4 Zr 91.2200
|
||||||
|
|
||||||
SIT
|
SIT
|
||||||
-epsilon
|
-epsilon
|
||||||
@ -4547,12 +4547,12 @@ H+ + S2O4-2 = HS2O4-
|
|||||||
delta_h 118.877 #kJ/mol
|
delta_h 118.877 #kJ/mol
|
||||||
# Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL
|
# Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL
|
||||||
-analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0
|
-analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0
|
||||||
|
|
||||||
- 2 e- + 2 Cl- + I- = ICl2-
|
- 2 e- + 2 Cl- + I- = ICl2-
|
||||||
# DLP: This species will be in the I(-1) and Cl(-1) mole balances
|
# DLP: This species will be in the I(-1) and Cl(-1) mole balances
|
||||||
log_k -26.8 #96FAL/REA
|
log_k -26.8 #96FAL/REA
|
||||||
-analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0
|
-analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0
|
||||||
|
|
||||||
- 2 H+ - 2 e- + I- + H2O = IO-
|
- 2 H+ - 2 e- + I- + H2O = IO-
|
||||||
log_k -44 #96FAL/REA
|
log_k -44 #96FAL/REA
|
||||||
-analytic -44E+0 00E+0 00E+0 00E+0 00E+0
|
-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
|
delta_h -48.42 #kJ/mol
|
||||||
# Enthalpy of formation: -296.810 kJ/mol 89COX/WAG
|
# Enthalpy of formation: -296.810 kJ/mol 89COX/WAG
|
||||||
-analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0
|
-analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0
|
||||||
|
|
||||||
|
|||||||
2129
database/stimela.dat
Normal file
2129
database/stimela.dat
Normal file
File diff suppressed because it is too large
Load Diff
@ -7,72 +7,72 @@
|
|||||||
|
|
||||||
SOLUTION_MASTER_SPECIES
|
SOLUTION_MASTER_SPECIES
|
||||||
|
|
||||||
Ag Ag+ 0 107.868 107.868
|
Ag Ag+ 0 107.868 107.868
|
||||||
Al Al+3 0 26.9815 26.9815
|
Al Al+3 0 26.9815 26.9815
|
||||||
Alkalinity CO3-2 1 50.05 50.05
|
Alkalinity CO3-2 1 50.05 50.05
|
||||||
As H3AsO4 -1 74.9216 74.9216
|
As H3AsO4 -1 74.9216 74.9216
|
||||||
As(+3) H3AsO3 0 74.9216 74.9216
|
As(+3) H3AsO3 0 74.9216 74.9216
|
||||||
As(+5) H3AsO4 -1 74.9216
|
As(+5) H3AsO4 -1 74.9216
|
||||||
B H3BO3 0 10.81 10.81
|
B H3BO3 0 10.81 10.81
|
||||||
Ba Ba+2 0 137.34 137.34
|
Ba Ba+2 0 137.34 137.34
|
||||||
Br Br- 0 79.904 79.904
|
Br Br- 0 79.904 79.904
|
||||||
C CO3-2 2 61.0173 12.0111
|
C CO3-2 2 61.0173 12.0111
|
||||||
C(+4) CO3-2 2 61.0173
|
C(+4) CO3-2 2 61.0173
|
||||||
C(-4) CH4 0 16.042
|
C(-4) CH4 0 16.042
|
||||||
Ca Ca+2 0 40.08 40.08
|
Ca Ca+2 0 40.08 40.08
|
||||||
Cd Cd+2 0 112.4 112.4
|
Cd Cd+2 0 112.4 112.4
|
||||||
Cl Cl- 0 35.453 35.453
|
Cl Cl- 0 35.453 35.453
|
||||||
Cs Cs+ 0 132.905 132.905
|
Cs Cs+ 0 132.905 132.905
|
||||||
Cu Cu+2 0 63.546 63.546
|
Cu Cu+2 0 63.546 63.546
|
||||||
Cu(+1) Cu+1 0 63.546
|
Cu(+1) Cu+1 0 63.546
|
||||||
Cu(+2) Cu+2 0 63.546
|
Cu(+2) Cu+2 0 63.546
|
||||||
E e- 1 0 0
|
E e- 1 0 0
|
||||||
F F- 0 18.9984 18.9984
|
F F- 0 18.9984 18.9984
|
||||||
Fe Fe+2 0 55.847 55.847
|
Fe Fe+2 0 55.847 55.847
|
||||||
Fe(+2) Fe+2 0 55.847
|
Fe(+2) Fe+2 0 55.847
|
||||||
Fe(+3) Fe+3 -2 55.847
|
Fe(+3) Fe+3 -2 55.847
|
||||||
Fulvate Fulvate-2 0 650 650
|
Fulvate Fulvate-2 0 650 650
|
||||||
H H+ -1 1.008 1.008
|
H H+ -1 1.008 1.008
|
||||||
H(0) H2 0 1.008
|
H(0) H2 0 1.008
|
||||||
H(1) H+ -1 1.008
|
H(1) H+ -1 1.008
|
||||||
Humate Humate-2 0 2000 2000
|
Humate Humate-2 0 2000 2000
|
||||||
I I- 0 126.9044 126.9044
|
I I- 0 126.9044 126.9044
|
||||||
K K+ 0 39.102 39.102
|
K K+ 0 39.102 39.102
|
||||||
Li Li+ 0 6.939 6.939
|
Li Li+ 0 6.939 6.939
|
||||||
Mg Mg+2 0 24.312 24.312
|
Mg Mg+2 0 24.312 24.312
|
||||||
Mn Mn+2 0 54.938 54.938
|
Mn Mn+2 0 54.938 54.938
|
||||||
Mn(2) Mn+2 0 54.938
|
Mn(2) Mn+2 0 54.938
|
||||||
Mn(3) Mn+3 0 54.938
|
Mn(3) Mn+3 0 54.938
|
||||||
Mn(6) MnO4-2 0 54.938
|
Mn(6) MnO4-2 0 54.938
|
||||||
Mn(7) MnO4- 0 54.938
|
Mn(7) MnO4- 0 54.938
|
||||||
N NO3- 0 14.0067 14.0067
|
N NO3- 0 14.0067 14.0067
|
||||||
N(-3) NH4+ 0 14.0067
|
N(-3) NH4+ 0 14.0067
|
||||||
N(0) N2 0 14.0067
|
N(0) N2 0 14.0067
|
||||||
N(+3) NO2- 0 14.0067
|
N(+3) NO2- 0 14.0067
|
||||||
N(+5) NO3- 0 14.0067
|
N(+5) NO3- 0 14.0067
|
||||||
Na Na+ 0 22.9898 22.9898
|
Na Na+ 0 22.9898 22.9898
|
||||||
Ni Ni+2 0 58.71 58.71
|
Ni Ni+2 0 58.71 58.71
|
||||||
O H2O 0 16 16
|
O H2O 0 16 16
|
||||||
O(-2) H2O 0 18.016
|
O(-2) H2O 0 18.016
|
||||||
O(0) O2 0 16
|
O(0) O2 0 16
|
||||||
P PO4-3 2 30.9738 30.9738
|
P PO4-3 2 30.9738 30.9738
|
||||||
Pb Pb+2 0 207.19 207.19
|
Pb Pb+2 0 207.19 207.19
|
||||||
Rb Rb+ 0 85.47 85.47
|
Rb Rb+ 0 85.47 85.47
|
||||||
S SO4-2 0 96.0616 32.064
|
S SO4-2 0 96.0616 32.064
|
||||||
S(-2) H2S 0 32.064
|
S(-2) H2S 0 32.064
|
||||||
S(6) SO4-2 0 96.0616
|
S(6) SO4-2 0 96.0616
|
||||||
Se SeO4-2 0 78.96 78.96
|
Se SeO4-2 0 78.96 78.96
|
||||||
Se(-2) HSe- 0 78.96
|
Se(-2) HSe- 0 78.96
|
||||||
Se(4) SeO3-2 0 78.96
|
Se(4) SeO3-2 0 78.96
|
||||||
Se(6) SeO4-2 0 78.96
|
Se(6) SeO4-2 0 78.96
|
||||||
Si H4SiO4 0 60.0843 28.0843
|
Si H4SiO4 0 60.0843 28.0843
|
||||||
Sr Sr+2 0 87.62 87.62
|
Sr Sr+2 0 87.62 87.62
|
||||||
Zn Zn+2 0 65.37 65.37
|
Zn Zn+2 0 65.37 65.37
|
||||||
U UO2+2 0 238.029 238.029
|
U UO2+2 0 238.029 238.029
|
||||||
U(3) U+3 0 238.029 238.029
|
U(3) U+3 0 238.029 238.029
|
||||||
U(4) U+4 0 238.029 238.029
|
U(4) U+4 0 238.029 238.029
|
||||||
U(5) UO2+ 0 238.029 238.029
|
U(5) UO2+ 0 238.029 238.029
|
||||||
U(6) UO2+2 0 238.029 238.029
|
U(6) UO2+2 0 238.029 238.029
|
||||||
|
|
||||||
SOLUTION_SPECIES
|
SOLUTION_SPECIES
|
||||||
|
|
||||||
@ -1345,53 +1345,53 @@ SOLUTION_SPECIES
|
|||||||
Fe+2 + 3 HS- = Fe(HS)3-
|
Fe+2 + 3 HS- = Fe(HS)3-
|
||||||
log_k 10.987
|
log_k 10.987
|
||||||
|
|
||||||
#H2AsO3- 478
|
#H2AsO3- 478
|
||||||
H3AsO3 = H2AsO3- + H+
|
H3AsO3 = H2AsO3- + H+
|
||||||
log_k -9.15
|
log_k -9.15
|
||||||
delta_h 27.54 kJ
|
delta_h 27.54 kJ
|
||||||
|
|
||||||
#HAsO3-2 479
|
#HAsO3-2 479
|
||||||
H3AsO3 = HAsO3-2 + 2 H+
|
H3AsO3 = HAsO3-2 + 2 H+
|
||||||
log_k -23.85
|
log_k -23.85
|
||||||
delta_h 59.41 kJ
|
delta_h 59.41 kJ
|
||||||
|
|
||||||
#AsO3-3 480
|
#AsO3-3 480
|
||||||
H3AsO3 = AsO3-3 + 3 H+
|
H3AsO3 = AsO3-3 + 3 H+
|
||||||
log_k -39.55
|
log_k -39.55
|
||||||
delta_h 84.73 kJ
|
delta_h 84.73 kJ
|
||||||
|
|
||||||
#H4AsO3+ 481
|
#H4AsO3+ 481
|
||||||
H3AsO3 + H+ = H4AsO3+
|
H3AsO3 + H+ = H4AsO3+
|
||||||
log_k -0.305
|
log_k -0.305
|
||||||
|
|
||||||
#H2AsO4- 482
|
#H2AsO4- 482
|
||||||
H3AsO4 = H2AsO4- + H+
|
H3AsO4 = H2AsO4- + H+
|
||||||
log_k -2.3
|
log_k -2.3
|
||||||
delta_h -7.066 kJ
|
delta_h -7.066 kJ
|
||||||
|
|
||||||
#HAsO4-2 483
|
#HAsO4-2 483
|
||||||
H3AsO4 = HAsO4-2 + 2 H+
|
H3AsO4 = HAsO4-2 + 2 H+
|
||||||
log_k -9.46
|
log_k -9.46
|
||||||
delta_h -3.846 kJ
|
delta_h -3.846 kJ
|
||||||
|
|
||||||
#AsO43- 484
|
#AsO43- 484
|
||||||
H3AsO4 = AsO4-3 + 3 H+
|
H3AsO4 = AsO4-3 + 3 H+
|
||||||
log_k -21.11
|
log_k -21.11
|
||||||
delta_h 14.354 kJ
|
delta_h 14.354 kJ
|
||||||
|
|
||||||
#As3 secondary master species 487
|
#As3 secondary master species 487
|
||||||
H3AsO4 + H2 = H3AsO3 + H2O
|
H3AsO4 + H2 = H3AsO3 + H2O
|
||||||
log_k 22.5
|
log_k 22.5
|
||||||
delta_h -117.480344 kJ
|
delta_h -117.480344 kJ
|
||||||
|
|
||||||
#As3S4(HS)-2 631
|
#As3S4(HS)-2 631
|
||||||
3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
|
3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O
|
||||||
log_k 72.314
|
log_k 72.314
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
|
|
||||||
#AsS(OH)(HS)- 637
|
#AsS(OH)(HS)- 637
|
||||||
H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
|
H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O
|
||||||
log_k 18.038
|
log_k 18.038
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
|
|
||||||
#
|
#
|
||||||
@ -3136,8 +3136,8 @@ Basaluminite 472
|
|||||||
|
|
||||||
As_native 557
|
As_native 557
|
||||||
As + 3 H2O = H3AsO3 + 3 H+ + 3 e-
|
As + 3 H2O = H3AsO3 + 3 H+ + 3 e-
|
||||||
log_k -12.532
|
log_k -12.532
|
||||||
delta_h 115.131 kJ
|
delta_h 115.131 kJ
|
||||||
|
|
||||||
As2O5(cr) 488
|
As2O5(cr) 488
|
||||||
As2O5 + 3 H2O = 2 H3AsO4
|
As2O5 + 3 H2O = 2 H3AsO4
|
||||||
@ -3180,17 +3180,17 @@ Arsenolite 497
|
|||||||
# As4O6 + 6H2O = 4H3AsO3
|
# As4O6 + 6H2O = 4H3AsO3
|
||||||
# log_k -2.801
|
# log_k -2.801
|
||||||
# delta_h 14.330 kcal
|
# delta_h 14.330 kcal
|
||||||
As2O3 + 3 H2O = 2 H3AsO3
|
As2O3 + 3 H2O = 2 H3AsO3
|
||||||
log_k -1.38
|
log_k -1.38
|
||||||
delta_h 30.041 kJ
|
delta_h 30.041 kJ
|
||||||
|
|
||||||
Claudetite 498
|
Claudetite 498
|
||||||
# As4O6 + 6H2O = 4H3AsO3
|
# As4O6 + 6H2O = 4H3AsO3
|
||||||
# log_k -3.065
|
# log_k -3.065
|
||||||
# delta_h 13.290 kcal
|
# delta_h 13.290 kcal
|
||||||
As2O3 + 3 H2O = 2 H3AsO3
|
As2O3 + 3 H2O = 2 H3AsO3
|
||||||
log_k -1.34
|
log_k -1.34
|
||||||
delta_h 28.443 kJ
|
delta_h 28.443 kJ
|
||||||
|
|
||||||
AsI3 499
|
AsI3 499
|
||||||
AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
|
AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+
|
||||||
@ -3201,20 +3201,20 @@ Orpiment 500
|
|||||||
As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
|
As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
|
||||||
# log_k -60.971
|
# log_k -60.971
|
||||||
# delta_h 82.890 kcal
|
# delta_h 82.890 kcal
|
||||||
log_k -46.3
|
log_k -46.3
|
||||||
delta_h 263.1 kJ
|
delta_h 263.1 kJ
|
||||||
|
|
||||||
As2S3(am) 132
|
As2S3(am) 132
|
||||||
As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
|
As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+
|
||||||
log_k -44.9
|
log_k -44.9
|
||||||
delta_h 244.2 kJ
|
delta_h 244.2 kJ
|
||||||
|
|
||||||
Realgar 501
|
Realgar 501
|
||||||
AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
|
AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e-
|
||||||
# log_k -19.747
|
# log_k -19.747
|
||||||
# delta_h 30.545 kcal
|
# delta_h 30.545 kcal
|
||||||
log_k -19.944
|
log_k -19.944
|
||||||
delta_h 129.2625 kJ
|
delta_h 129.2625 kJ
|
||||||
|
|
||||||
BlaubleiI 533
|
BlaubleiI 533
|
||||||
Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
|
Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS-
|
||||||
@ -3432,7 +3432,7 @@ O2(g)
|
|||||||
O2 = O2
|
O2 = O2
|
||||||
# log_k -2.960
|
# log_k -2.960
|
||||||
# delta_h -1.844 kcal
|
# 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
|
log_k -2.8983
|
||||||
-analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5
|
-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.
|
# 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_wH3SiO4 + H2O; log_K 4.28
|
||||||
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
|
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22
|
||||||
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
|
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
|
||||||
|
|
||||||
RATES
|
RATES
|
||||||
###########
|
###########
|
||||||
@ -3738,12 +3738,12 @@ RATES
|
|||||||
#
|
#
|
||||||
#######
|
#######
|
||||||
# Example of quartz kinetic rates block:
|
# Example of quartz kinetic rates block:
|
||||||
# KINETICS
|
# KINETICS
|
||||||
# Quartz
|
# Quartz
|
||||||
# -m0 158.8 # 90 % Qu
|
# -m0 158.8 # 90 % Qu
|
||||||
# -parms 0.146 1.5
|
# -parms 0.146 1.5
|
||||||
# -step 3.1536e8 in 10
|
# -step 3.1536e8 in 10
|
||||||
# -tol 1e-12
|
# -tol 1e-12
|
||||||
|
|
||||||
Quartz
|
Quartz
|
||||||
-start
|
-start
|
||||||
@ -3756,7 +3756,7 @@ Quartz
|
|||||||
10 dif_temp = 1/TK - 1/298
|
10 dif_temp = 1/TK - 1/298
|
||||||
20 pk_w = 13.7 + 4700.4 * dif_temp
|
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"))
|
40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz"))
|
||||||
# Integrate...
|
# Integrate...
|
||||||
50 SAVE moles * TIME
|
50 SAVE moles * TIME
|
||||||
-end
|
-end
|
||||||
|
|
||||||
@ -4033,4 +4033,3 @@ Pyrolusite
|
|||||||
200 SAVE moles * SOLN_VOL
|
200 SAVE moles * SOLN_VOL
|
||||||
-end
|
-end
|
||||||
END
|
END
|
||||||
|
|
||||||
|
|||||||
1
examples/c/.github/subtrees.json
vendored
Normal file
1
examples/c/.github/subtrees.json
vendored
Normal file
@ -0,0 +1 @@
|
|||||||
|
[]
|
||||||
9
examples/c/.github/superprojects.json
vendored
Normal file
9
examples/c/.github/superprojects.json
vendored
Normal file
@ -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
19
examples/c/.github/workflows/lint-subtrees.yml
vendored
Normal 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
16
examples/c/.github/workflows/lint-superprojects.yml
vendored
Normal 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/c/.github/workflows/subtree.yml
vendored
Normal file
37
examples/c/.github/workflows/subtree.yml
vendored
Normal 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 }}
|
||||||
1
examples/com/.github/subtrees.json
vendored
Normal file
1
examples/com/.github/subtrees.json
vendored
Normal file
@ -0,0 +1 @@
|
|||||||
|
[]
|
||||||
9
examples/com/.github/superprojects.json
vendored
Normal file
9
examples/com/.github/superprojects.json
vendored
Normal file
@ -0,0 +1,9 @@
|
|||||||
|
{
|
||||||
|
"usgs-coupled-subtrees/phreeqc-commanuscript-cgfinal-examples-com": {
|
||||||
|
"superprojects": [
|
||||||
|
"usgs-coupled-subtrees/iphreeqc",
|
||||||
|
"usgs-coupled-subtrees/iphreeqccom",
|
||||||
|
"usgs-coupled-subtrees/phreeqc"
|
||||||
|
]
|
||||||
|
}
|
||||||
|
}
|
||||||
19
examples/com/.github/workflows/lint-subtrees.yml
vendored
Normal file
19
examples/com/.github/workflows/lint-subtrees.yml
vendored
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
name: Lint subtrees.json
|
||||||
|
|
||||||
|
on:
|
||||||
|
pull_request:
|
||||||
|
paths:
|
||||||
|
- '.github/subtrees.json'
|
||||||
|
workflow_call:
|
||||||
|
workflow_dispatch:
|
||||||
|
|
||||||
|
jobs:
|
||||||
|
lint-subtrees:
|
||||||
|
runs-on: ubuntu-latest
|
||||||
|
env:
|
||||||
|
CI_SERVER_HOST: github.com
|
||||||
|
GROUP: usgs-coupled
|
||||||
|
steps:
|
||||||
|
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
|
||||||
|
with:
|
||||||
|
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
|
||||||
16
examples/com/.github/workflows/lint-superprojects.yml
vendored
Normal file
16
examples/com/.github/workflows/lint-superprojects.yml
vendored
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
name: Lint superprojects.json
|
||||||
|
|
||||||
|
on:
|
||||||
|
pull_request:
|
||||||
|
paths:
|
||||||
|
- '.github/superprojects.json'
|
||||||
|
workflow_call:
|
||||||
|
workflow_dispatch:
|
||||||
|
|
||||||
|
jobs:
|
||||||
|
lint-superprojects:
|
||||||
|
runs-on: ubuntu-latest
|
||||||
|
steps:
|
||||||
|
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
|
||||||
|
with:
|
||||||
|
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
|
||||||
37
examples/com/.github/workflows/subtree.yml
vendored
Normal file
37
examples/com/.github/workflows/subtree.yml
vendored
Normal 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 }}
|
||||||
@ -214,7 +214,7 @@ class ReactionModel(object):
|
|||||||
class PhreeqcCalculator(object):
|
class PhreeqcCalculator(object):
|
||||||
"""All PHREEQC calculations happen here.
|
"""All PHREEQC calculations happen here.
|
||||||
|
|
||||||
This is the only place where we interact wit IPhreeqc.
|
This is the only place where we interact with IPhreeqc.
|
||||||
Each instance of this class might run in a different
|
Each instance of this class might run in a different
|
||||||
process using `multiprocessing`.
|
process using `multiprocessing`.
|
||||||
"""
|
"""
|
||||||
|
|||||||
1
examples/fortran/.github/subtrees.json
vendored
Normal file
1
examples/fortran/.github/subtrees.json
vendored
Normal file
@ -0,0 +1 @@
|
|||||||
|
[]
|
||||||
9
examples/fortran/.github/superprojects.json
vendored
Normal file
9
examples/fortran/.github/superprojects.json
vendored
Normal file
@ -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
19
examples/fortran/.github/workflows/lint-subtrees.yml
vendored
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
name: Lint subtrees.json
|
||||||
|
|
||||||
|
on:
|
||||||
|
pull_request:
|
||||||
|
paths:
|
||||||
|
- '.github/subtrees.json'
|
||||||
|
workflow_call:
|
||||||
|
workflow_dispatch:
|
||||||
|
|
||||||
|
jobs:
|
||||||
|
lint-subtrees:
|
||||||
|
runs-on: ubuntu-latest
|
||||||
|
env:
|
||||||
|
CI_SERVER_HOST: github.com
|
||||||
|
GROUP: usgs-coupled
|
||||||
|
steps:
|
||||||
|
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
|
||||||
|
with:
|
||||||
|
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
|
||||||
16
examples/fortran/.github/workflows/lint-superprojects.yml
vendored
Normal file
16
examples/fortran/.github/workflows/lint-superprojects.yml
vendored
Normal 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
37
examples/fortran/.github/workflows/subtree.yml
vendored
Normal 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 }}
|
||||||
@ -128,6 +128,12 @@ configure_file(
|
|||||||
COPYONLY
|
COPYONLY
|
||||||
)
|
)
|
||||||
|
|
||||||
|
configure_file(
|
||||||
|
../database/stimela.dat
|
||||||
|
stimela.dat
|
||||||
|
COPYONLY
|
||||||
|
)
|
||||||
|
|
||||||
configure_file(
|
configure_file(
|
||||||
../database/ColdChem.dat
|
../database/ColdChem.dat
|
||||||
ColdChem.dat
|
ColdChem.dat
|
||||||
|
|||||||
@ -26,7 +26,7 @@ TEST(TestIPhreeqc, TestLoadDatabase)
|
|||||||
std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
|
std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
|
||||||
"Amm.dat", "frezchem.dat", "iso.dat",
|
"Amm.dat", "frezchem.dat", "iso.dat",
|
||||||
"llnl.dat", "minteq.dat", "minteq.v4.dat",
|
"llnl.dat", "minteq.dat", "minteq.v4.dat",
|
||||||
"sit.dat","ColdChem.dat","core10.dat",
|
"sit.dat", "stimela.dat" ,"ColdChem.dat","core10.dat",
|
||||||
"Tipping_Hurley.dat"
|
"Tipping_Hurley.dat"
|
||||||
};
|
};
|
||||||
|
|
||||||
@ -283,7 +283,7 @@ TEST(TestIPhreeqc, TestSetErrorOn)
|
|||||||
ASSERT_EQ(false, ::FileExists("missing.file"));
|
ASSERT_EQ(false, ::FileExists("missing.file"));
|
||||||
|
|
||||||
IPhreeqc obj;
|
IPhreeqc obj;
|
||||||
ASSERT_EQ(true, obj.GetErrorOn()); // intial setting is true
|
ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true
|
||||||
|
|
||||||
obj.SetErrorOn(false);
|
obj.SetErrorOn(false);
|
||||||
ASSERT_EQ(false, obj.GetErrorOn());
|
ASSERT_EQ(false, obj.GetErrorOn());
|
||||||
@ -314,7 +314,7 @@ TEST(TestIPhreeqc, TestSetErrorOn2)
|
|||||||
obj.SetErrorFileOn(true);
|
obj.SetErrorFileOn(true);
|
||||||
obj.SetErrorFileName(ERR_FILENAME);
|
obj.SetErrorFileName(ERR_FILENAME);
|
||||||
|
|
||||||
ASSERT_EQ(true, obj.GetErrorOn()); // intial setting is true
|
ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true
|
||||||
|
|
||||||
obj.SetErrorOn(false);
|
obj.SetErrorOn(false);
|
||||||
ASSERT_EQ(false, obj.GetErrorOn());
|
ASSERT_EQ(false, obj.GetErrorOn());
|
||||||
@ -3829,7 +3829,7 @@ TEST(TestIPhreeqc, TestCErrorReporter)
|
|||||||
TEST(TestIPhreeqc, TestDelete)
|
TEST(TestIPhreeqc, TestDelete)
|
||||||
{
|
{
|
||||||
const char input[] =
|
const char input[] =
|
||||||
"SOLUTION 1 # definition of intial condition 1\n"
|
"SOLUTION 1 # definition of initial condition 1\n"
|
||||||
"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
|
"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
|
||||||
"END\n"
|
"END\n"
|
||||||
"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"
|
"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"
|
||||||
|
|||||||
@ -128,7 +128,7 @@ TEST(TestIPhreeqcLib, TestLoadDatabase)
|
|||||||
std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
|
std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat",
|
||||||
"Amm.dat", "frezchem.dat", "iso.dat",
|
"Amm.dat", "frezchem.dat", "iso.dat",
|
||||||
"llnl.dat", "minteq.dat", "minteq.v4.dat",
|
"llnl.dat", "minteq.dat", "minteq.v4.dat",
|
||||||
"sit.dat","ColdChem.dat","core10.dat",
|
"sit.dat", "stimela.dat", "ColdChem.dat","core10.dat",
|
||||||
"Tipping_Hurley.dat"
|
"Tipping_Hurley.dat"
|
||||||
};
|
};
|
||||||
|
|
||||||
@ -190,7 +190,7 @@ TEST(TestIPhreeqcLib, TestSetErrorOn)
|
|||||||
int n = ::CreateIPhreeqc();
|
int n = ::CreateIPhreeqc();
|
||||||
ASSERT_TRUE(n >= 0);
|
ASSERT_TRUE(n >= 0);
|
||||||
|
|
||||||
ASSERT_EQ(1, ::GetErrorOn(n)); // intial setting is true
|
ASSERT_EQ(1, ::GetErrorOn(n)); // initial setting is true
|
||||||
ASSERT_EQ(IPQ_OK, ::SetErrorOn(n, 0));
|
ASSERT_EQ(IPQ_OK, ::SetErrorOn(n, 0));
|
||||||
ASSERT_EQ(0, ::GetErrorOn(n));
|
ASSERT_EQ(0, ::GetErrorOn(n));
|
||||||
|
|
||||||
@ -4005,7 +4005,7 @@ TEST(TestIPhreeqcLib, TestIEEE)
|
|||||||
TEST(TestIPhreeqcLib, TestDelete)
|
TEST(TestIPhreeqcLib, TestDelete)
|
||||||
{
|
{
|
||||||
const char input[] =
|
const char input[] =
|
||||||
"SOLUTION 1 # definition of intial condition 1\n"
|
"SOLUTION 1 # definition of initial condition 1\n"
|
||||||
"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
|
"COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n"
|
||||||
"END\n"
|
"END\n"
|
||||||
"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"
|
"DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"
|
||||||
|
|||||||
@ -17,7 +17,7 @@
|
|||||||
# from the top-level of a branches/0.24.2 working copy will create
|
# from the top-level of a branches/0.24.2 working copy will create
|
||||||
# the 0.24.2 release tarball.
|
# the 0.24.2 release tarball.
|
||||||
#
|
#
|
||||||
# When building a alpha, beta or rc tarballs pass the apppropriate flag
|
# When building a alpha, beta or rc tarballs pass the appropriate flag
|
||||||
# followed by the number for that release. For example you'd do
|
# followed by the number for that release. For example you'd do
|
||||||
# the following for a Beta 1 release:
|
# the following for a Beta 1 release:
|
||||||
# ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1
|
# ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1
|
||||||
|
|||||||
@ -17,7 +17,7 @@
|
|||||||
# from the top-level of a branches/0.24.2 working copy will create
|
# from the top-level of a branches/0.24.2 working copy will create
|
||||||
# the 0.24.2 release tarball.
|
# the 0.24.2 release tarball.
|
||||||
#
|
#
|
||||||
# When building a alpha, beta or rc tarballs pass the apppropriate flag
|
# When building a alpha, beta or rc tarballs pass the appropriate flag
|
||||||
# followed by the number for that release. For example you'd do
|
# followed by the number for that release. For example you'd do
|
||||||
# the following for a Beta 1 release:
|
# the following for a Beta 1 release:
|
||||||
# ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1
|
# ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1
|
||||||
|
|||||||
1
phreeqc3-doc/.github/subtrees.json
vendored
Normal file
1
phreeqc3-doc/.github/subtrees.json
vendored
Normal file
@ -0,0 +1 @@
|
|||||||
|
[]
|
||||||
10
phreeqc3-doc/.github/superprojects.json
vendored
Normal file
10
phreeqc3-doc/.github/superprojects.json
vendored
Normal file
@ -0,0 +1,10 @@
|
|||||||
|
{
|
||||||
|
"usgs-coupled-subtrees/phreeqc3-doc": {
|
||||||
|
"superprojects": [
|
||||||
|
"usgs-coupled-subtrees/iphreeqc",
|
||||||
|
"usgs-coupled-subtrees/iphreeqccom",
|
||||||
|
"usgs-coupled-subtrees/phast3-doc",
|
||||||
|
"usgs-coupled-subtrees/phreeqc3"
|
||||||
|
]
|
||||||
|
}
|
||||||
|
}
|
||||||
19
phreeqc3-doc/.github/workflows/lint-subtrees.yml
vendored
Normal file
19
phreeqc3-doc/.github/workflows/lint-subtrees.yml
vendored
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
name: Lint subtrees.json
|
||||||
|
|
||||||
|
on:
|
||||||
|
pull_request:
|
||||||
|
paths:
|
||||||
|
- '.github/subtrees.json'
|
||||||
|
workflow_call:
|
||||||
|
workflow_dispatch:
|
||||||
|
|
||||||
|
jobs:
|
||||||
|
lint-subtrees:
|
||||||
|
runs-on: ubuntu-latest
|
||||||
|
env:
|
||||||
|
CI_SERVER_HOST: github.com
|
||||||
|
GROUP: usgs-coupled
|
||||||
|
steps:
|
||||||
|
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
|
||||||
|
with:
|
||||||
|
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
|
||||||
16
phreeqc3-doc/.github/workflows/lint-superprojects.yml
vendored
Normal file
16
phreeqc3-doc/.github/workflows/lint-superprojects.yml
vendored
Normal file
@ -0,0 +1,16 @@
|
|||||||
|
name: Lint superprojects.json
|
||||||
|
|
||||||
|
on:
|
||||||
|
pull_request:
|
||||||
|
paths:
|
||||||
|
- '.github/superprojects.json'
|
||||||
|
workflow_call:
|
||||||
|
workflow_dispatch:
|
||||||
|
|
||||||
|
jobs:
|
||||||
|
lint-superprojects:
|
||||||
|
runs-on: ubuntu-latest
|
||||||
|
steps:
|
||||||
|
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-superprojects/@main
|
||||||
|
with:
|
||||||
|
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
|
||||||
37
phreeqc3-doc/.github/workflows/subtree.yml
vendored
Normal file
37
phreeqc3-doc/.github/workflows/subtree.yml
vendored
Normal 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 }}
|
||||||
@ -228,6 +228,7 @@ E. Linux compiling, testing, and installing the IPhreeqc library
|
|||||||
phreeqc.dat
|
phreeqc.dat
|
||||||
pitzer.dat
|
pitzer.dat
|
||||||
sit.dat
|
sit.dat
|
||||||
|
stimela.dat
|
||||||
Tipping_Hurley.dat
|
Tipping_Hurley.dat
|
||||||
wateq4f.dat
|
wateq4f.dat
|
||||||
|
|
||||||
@ -361,6 +362,7 @@ F. Windows compiling, testing, and installing the IPhreeqc library
|
|||||||
phreeqc.dat
|
phreeqc.dat
|
||||||
pitzer.dat
|
pitzer.dat
|
||||||
sit.dat
|
sit.dat
|
||||||
|
stimela.dat
|
||||||
wateq4f.dat
|
wateq4f.dat
|
||||||
|
|
||||||
Install\doc files:
|
Install\doc files:
|
||||||
|
|||||||
@ -203,8 +203,8 @@ D.4. Compile and install PHREEQC
|
|||||||
|
|
||||||
Install\Database files:
|
Install\Database files:
|
||||||
Amm.dat
|
Amm.dat
|
||||||
ColdChem.dat
|
ColdChem.dat
|
||||||
core10.dat
|
core10.dat
|
||||||
frezchem.dat
|
frezchem.dat
|
||||||
iso.dat
|
iso.dat
|
||||||
llnl.dat
|
llnl.dat
|
||||||
@ -213,7 +213,8 @@ D.4. Compile and install PHREEQC
|
|||||||
phreeqc.dat
|
phreeqc.dat
|
||||||
pitzer.dat
|
pitzer.dat
|
||||||
sit.dat
|
sit.dat
|
||||||
Tipping_Hurley.dat
|
stimela.dat
|
||||||
|
Tipping_Hurley.dat
|
||||||
wateq4f.dat
|
wateq4f.dat
|
||||||
|
|
||||||
Install\doc files:
|
Install\doc files:
|
||||||
@ -351,6 +352,7 @@ E.8. Install the program.
|
|||||||
phreeqc.dat
|
phreeqc.dat
|
||||||
pitzer.dat
|
pitzer.dat
|
||||||
sit.dat
|
sit.dat
|
||||||
|
stimela.dat
|
||||||
wateq4f.dat
|
wateq4f.dat
|
||||||
|
|
||||||
Example input files:
|
Example input files:
|
||||||
|
|||||||
@ -1,4 +1,143 @@
|
|||||||
Version @PHREEQC_VER@: @PHREEQC_DATE@
|
Version @PHREEQC_VER@: @PHREEQC_DATE@
|
||||||
|
-----------------
|
||||||
|
August 23, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Sulfate solubilities refit for phreeqc.dat, Amm.dat, and phreeqc_rates.dat.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
August 5, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Added two options to SIT parameters: -EPSILON1 and -EPSILON2. The
|
||||||
|
total epsilon parameter for a pair of ions is calculated as
|
||||||
|
epsilon + epsilon1*I + epsilon2*log10(I), where I is ionic strength.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
July 24, 2025
|
||||||
|
-----------------
|
||||||
|
PhreeqcRM: Isotopes were not included in the list of species generated by FindComponents.
|
||||||
|
Added a calculation necessary to produce the correct list including isotopic species.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
April 22, 2025
|
||||||
|
-----------------
|
||||||
|
PhreeqcRM: Fixed test case AdvectBMI_py.py. The test case was incorrect and
|
||||||
|
did not advect calcium through the column. Replaced the concentration pointer
|
||||||
|
with explicit calls to get_value("Concentration", c) and set_value("Concentration", c)
|
||||||
|
to correct the problem.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
April 22, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Fixed MIX to allow negative mixing fractions.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
March 11, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Adjustments to Sr+2 and NH4+ viscosity,
|
||||||
|
molar volume, and diffusion coefficient parameters
|
||||||
|
in Amm.dat and phreeqc.dat. Tidied databases for
|
||||||
|
readability:
|
||||||
|
Amm.dat,
|
||||||
|
database.zip,
|
||||||
|
iso.dat,
|
||||||
|
llnl.dat,
|
||||||
|
minteq.dat,
|
||||||
|
minteq.v4.dat,
|
||||||
|
phreeqc.dat,
|
||||||
|
phreeqc_rates.dat, and
|
||||||
|
pitzer.dat,
|
||||||
|
sit.dat,
|
||||||
|
Tipping_Hurley.dat,
|
||||||
|
wateq4f.dat.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
March 10, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Version at hydrochemistry.eu has additional
|
||||||
|
print of viscosity contribution of species.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
March 10, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Bug_fix for t_sc("") in basicsubs.
|
||||||
|
|
||||||
|
Version 3.8.7: February 25, 2025
|
||||||
|
-----------------
|
||||||
|
February 20, 2025
|
||||||
|
-----------------
|
||||||
|
PhreeqcRM: Downgraded compiler standard from C++14 to C++11 for compatibility.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
February 12, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Added database stimela.dat, a database for use in
|
||||||
|
drinking-water and waste-water treatment from Peter de Moel and Omnisys.
|
||||||
|
Here is an excerpt of the initial lines of the database.
|
||||||
|
|
||||||
|
# stimela.dat (version 3.8.6) (stimela version of phreeqc.dat)
|
||||||
|
# under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology
|
||||||
|
# based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi)
|
||||||
|
# Stimela is focussed on modelling for water and waste water treatment
|
||||||
|
# Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/
|
||||||
|
|
||||||
|
# list of modifications:
|
||||||
|
# - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files)
|
||||||
|
# - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula)
|
||||||
|
# - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2-
|
||||||
|
# - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg)
|
||||||
|
# - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010))
|
||||||
|
# - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016)
|
||||||
|
# - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm)
|
||||||
|
# end of list of modifications
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
February 12, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Fixed bug in GasComp.cxx. The order of the options
|
||||||
|
was incorrect, which caused -p (pressure) to be misinterpreted
|
||||||
|
when reading GAS_PHASE_RAW.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
February 11, 2025
|
||||||
|
-----------------
|
||||||
|
PhreeqcRM: Increased minimum CMake version to 3.22
|
||||||
|
ENVIRONMENT_MODIFICATION requires 3.22
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
February 10, 2025
|
||||||
|
-----------------
|
||||||
|
PhreeqcRM: Fixed CMake builds that set PHREEQCRM_STATIC_RUNTIME=ON.
|
||||||
|
When PHREEQCRM_STATIC_RUNTIME=ON, the Runtime Library is configured as /MD for Release builds and /MDd for Debug builds
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
February 05, 2025
|
||||||
|
-----------------
|
||||||
|
PhreeqcRM: Fixed a Python crash that occurred when BMIPhreeqcRM::LoadDatabase was called before BMIPhreeqcRM::initialize().
|
||||||
|
Updated to C++14 for autotools and CMake builds
|
||||||
|
BMIPhreeqcRM::LoadDatabase now throws if initialize() hasn't been called
|
||||||
|
|
||||||
|
|
||||||
|
Version 3.8.6: January 7, 2025
|
||||||
|
-----------------
|
||||||
|
January 7, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Refactored github actions to test CMake build based on autotools
|
||||||
|
distribution.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
January 4, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Fixed examples to have fewer warnings. Fixed headers of
|
||||||
|
some database files. Changed some output from warnings to comments.
|
||||||
|
|
||||||
|
-----------------
|
||||||
|
January 3, 2025
|
||||||
|
-----------------
|
||||||
|
PHREEQC: Fixed version and date string replacements in source distribution.
|
||||||
|
|
||||||
|
|
||||||
|
Version 3.8.5: November 20, 2024
|
||||||
|
|
||||||
-----------------
|
-----------------
|
||||||
November 15, 2024
|
November 15, 2024
|
||||||
-----------------
|
-----------------
|
||||||
|
|||||||
1
phreeqc3-examples/.github/subtrees.json
vendored
Normal file
1
phreeqc3-examples/.github/subtrees.json
vendored
Normal file
@ -0,0 +1 @@
|
|||||||
|
[]
|
||||||
19
phreeqc3-examples/.github/workflows/lint-subtrees.yml
vendored
Normal file
19
phreeqc3-examples/.github/workflows/lint-subtrees.yml
vendored
Normal file
@ -0,0 +1,19 @@
|
|||||||
|
name: Lint subtrees.json
|
||||||
|
|
||||||
|
on:
|
||||||
|
pull_request:
|
||||||
|
paths:
|
||||||
|
- '.github/subtrees.json'
|
||||||
|
workflow_call:
|
||||||
|
workflow_dispatch:
|
||||||
|
|
||||||
|
jobs:
|
||||||
|
lint-subtrees:
|
||||||
|
runs-on: ubuntu-latest
|
||||||
|
env:
|
||||||
|
CI_SERVER_HOST: github.com
|
||||||
|
GROUP: usgs-coupled
|
||||||
|
steps:
|
||||||
|
- uses: usgs-coupled-subtrees/sync-subtrees-action/lint-subtrees/@main
|
||||||
|
with:
|
||||||
|
ssh-private-key: ${{ secrets.SSH_PRIVATE_KEY }}
|
||||||
37
phreeqc3-examples/.github/workflows/subtree.yml
vendored
Normal file
37
phreeqc3-examples/.github/workflows/subtree.yml
vendored
Normal 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 }}
|
||||||
@ -1,4 +1,4 @@
|
|||||||
cmake_minimum_required (VERSION 3.9)
|
cmake_minimum_required (VERSION 3.10)
|
||||||
|
|
||||||
SET(phreeqc_EXAMPLES
|
SET(phreeqc_EXAMPLES
|
||||||
co2.dat
|
co2.dat
|
||||||
|
|||||||
@ -8,6 +8,8 @@ examplesdir = $(docdir)/examples
|
|||||||
dist_examples_DATA = $(EXAMPLES)
|
dist_examples_DATA = $(EXAMPLES)
|
||||||
|
|
||||||
EXAMPLES= \
|
EXAMPLES= \
|
||||||
|
co2.dat \
|
||||||
|
co2_VP.dat \
|
||||||
co2.tsv \
|
co2.tsv \
|
||||||
ex1 \
|
ex1 \
|
||||||
ex2 \
|
ex2 \
|
||||||
|
|||||||
@ -113,7 +113,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
|
|||||||
N(-3) 1.724e-06 1.724e-06
|
N(-3) 1.724e-06 1.724e-06
|
||||||
N(5) 4.847e-06 4.847e-06
|
N(5) 4.847e-06 4.847e-06
|
||||||
Na 4.854e-01 4.854e-01
|
Na 4.854e-01 4.854e-01
|
||||||
O(0) 4.381e-04 4.381e-04 Equilibrium with O2(g)
|
O(0) 4.378e-04 4.378e-04 Equilibrium with O2(g)
|
||||||
S(6) 2.926e-02 2.926e-02
|
S(6) 2.926e-02 2.926e-02
|
||||||
Si 7.382e-05 7.382e-05
|
Si 7.382e-05 7.382e-05
|
||||||
U 1.437e-08 1.437e-08
|
U 1.437e-08 1.437e-08
|
||||||
@ -122,210 +122,212 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
|
|||||||
|
|
||||||
pH = 8.220
|
pH = 8.220
|
||||||
pe = 8.451
|
pe = 8.451
|
||||||
Specific Conductance (µS/cm, 25°C) = 52856
|
Specific Conductance (µS/cm, 25°C) = 52941
|
||||||
Density (g/cm³) = 1.02328
|
Density (g/cm³) = 1.02326
|
||||||
Volume (L) = 1.01278
|
Volume (L) = 1.01280
|
||||||
Viscosity (mPa s) = 0.96030
|
Viscosity (mPa s) = 0.95735
|
||||||
Activity of water = 0.981
|
Activity of water = 0.981
|
||||||
Ionic strength (mol/kgw) = 6.704e-01
|
Ionic strength (mol/kgw) = 6.736e-01
|
||||||
Mass of water (kg) = 1.000e+00
|
Mass of water (kg) = 1.000e+00
|
||||||
Total carbon (mol/kg) = 2.238e-03
|
Total carbon (mol/kg) = 2.240e-03
|
||||||
Total CO2 (mol/kg) = 2.238e-03
|
Total CO2 (mol/kg) = 2.240e-03
|
||||||
Temperature (°C) = 25.00
|
Temperature (°C) = 25.00
|
||||||
Electrical balance (eq) = 7.936e-04
|
Electrical balance (eq) = 7.936e-04
|
||||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
|
||||||
Iterations = 7
|
Iterations = 7
|
||||||
Total H = 1.110148e+02
|
Total H = 1.110148e+02
|
||||||
Total O = 5.563071e+01
|
Total O = 5.563072e+01
|
||||||
|
|
||||||
---------------------------------Redox couples---------------------------------
|
---------------------------------Redox couples---------------------------------
|
||||||
|
|
||||||
Redox couple pe Eh (volts)
|
Redox couple pe Eh (volts)
|
||||||
|
|
||||||
N(-3)/N(5) 4.6753 0.2766
|
N(-3)/N(5) 4.6758 0.2766
|
||||||
O(-2)/O(0) 12.4061 0.7339
|
O(-2)/O(0) 12.4018 0.7336
|
||||||
|
|
||||||
----------------------------Distribution of species----------------------------
|
----------------------------Distribution of species----------------------------
|
||||||
|
|
||||||
Log Log Log mole V
|
Log Log Log mole V
|
||||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||||
|
|
||||||
OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
|
OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
|
||||||
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
|
H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
|
||||||
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07
|
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
|
||||||
C(4) 2.238e-03
|
C(4) 2.240e-03
|
||||||
HCO3- 1.541e-03 1.041e-03 -2.812 -2.983 -0.170 25.99
|
HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99
|
||||||
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
|
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
|
||||||
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
|
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
|
||||||
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
|
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
|
||||||
CO3-2 3.888e-05 8.103e-06 -4.410 -5.091 -0.681 -0.52
|
CO3-2 3.913e-05 8.141e-06 -4.408 -5.089 -0.682 -0.51
|
||||||
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
|
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
|
||||||
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
|
CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
|
||||||
CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43
|
CO2 1.305e-05 1.445e-05 -4.885 -4.840 0.044 34.43
|
||||||
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03
|
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
|
||||||
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0)
|
UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
|
||||||
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0)
|
UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
|
||||||
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0)
|
MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
|
||||||
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0)
|
MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
|
||||||
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0)
|
UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
|
||||||
(CO2)2 3.254e-12 3.797e-12 -11.488 -11.421 0.067 68.87
|
(CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87
|
||||||
FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0)
|
FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
|
||||||
FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0)
|
FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
|
||||||
Ca 1.066e-02
|
Ca 1.066e-02
|
||||||
Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70
|
Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70
|
||||||
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
|
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
|
||||||
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
|
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
|
||||||
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92
|
CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96
|
||||||
CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0)
|
CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0)
|
||||||
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
|
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
|
||||||
Cl 5.657e-01
|
Cl 5.657e-01
|
||||||
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79
|
Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79
|
||||||
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79
|
MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
|
||||||
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0)
|
HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0)
|
||||||
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89
|
MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
|
||||||
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78
|
MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
|
||||||
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
|
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
|
||||||
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
|
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
|
||||||
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
|
FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
|
||||||
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
|
FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
|
||||||
Fe(2) 6.342e-19
|
Fe(2) 6.509e-19
|
||||||
Fe+2 4.879e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72
|
Fe+2 4.937e-19 1.132e-19 -18.307 -18.946 -0.640 -20.71
|
||||||
FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0)
|
FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0)
|
||||||
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97
|
FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
|
||||||
FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0)
|
FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0)
|
||||||
FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0)
|
FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0)
|
||||||
FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0)
|
FeOH+ 8.782e-21 5.825e-21 -20.056 -20.235 -0.178 (0)
|
||||||
Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0)
|
Fe(OH)2 6.910e-24 8.069e-24 -23.161 -23.093 0.067 (0)
|
||||||
Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0)
|
Fe(OH)3- 7.355e-26 4.879e-26 -25.133 -25.312 -0.178 (0)
|
||||||
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
|
FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
|
||||||
Fe(3) 3.711e-08
|
Fe(3) 3.711e-08
|
||||||
Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0)
|
Fe(OH)3 2.772e-08 3.237e-08 -7.557 -7.490 0.067 (0)
|
||||||
Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0)
|
Fe(OH)4- 7.112e-09 4.804e-09 -8.148 -8.318 -0.170 (0)
|
||||||
Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0)
|
Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0)
|
||||||
FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0)
|
FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0)
|
||||||
FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0)
|
FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0)
|
||||||
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
|
FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
|
||||||
FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0)
|
FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
|
||||||
Fe+3 3.421e-19 2.725e-20 -18.466 -19.565 -1.099 (0)
|
Fe+3 3.429e-19 2.727e-20 -18.465 -19.564 -1.099 (0)
|
||||||
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
|
Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
|
||||||
FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0)
|
FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0)
|
||||||
Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0)
|
Fe2(OH)2+4 2.364e-24 2.209e-26 -23.626 -25.656 -2.029 (0)
|
||||||
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
|
FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
|
||||||
Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0)
|
Fe3(OH)4+5 1.056e-29 7.126e-33 -28.976 -32.147 -3.171 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61
|
H2 0.000e+00 0.000e+00 -44.461 -44.394 0.067 28.61
|
||||||
K 1.058e-02
|
K 1.058e-02
|
||||||
K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66
|
K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66
|
||||||
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
|
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
|
||||||
KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03
|
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
|
||||||
Mg 5.507e-02
|
Mg 5.507e-02
|
||||||
Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
|
Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41
|
||||||
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
|
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
|
||||||
MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
|
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
|
||||||
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
|
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
|
||||||
MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
|
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
|
||||||
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0)
|
MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0)
|
||||||
Mn(2) 3.773e-09
|
Mn(2) 3.773e-09
|
||||||
Mn+2 2.125e-09 4.877e-10 -8.673 -9.312 -0.639 -16.37
|
Mn+2 2.180e-09 4.998e-10 -8.662 -9.301 -0.640 -16.36
|
||||||
MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79
|
MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79
|
||||||
MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0)
|
MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0)
|
||||||
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54
|
MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89
|
||||||
MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89
|
MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0)
|
||||||
MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0)
|
MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
|
||||||
MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78
|
MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79
|
||||||
MnOH+ 3.075e-12 2.040e-12 -11.512 -11.690 -0.178 (0)
|
MnOH+ 3.152e-12 2.091e-12 -11.501 -11.680 -0.178 (0)
|
||||||
Mn(OH)3- 5.021e-20 3.332e-20 -19.299 -19.477 -0.178 (0)
|
Mn(OH)3- 5.147e-20 3.414e-20 -19.288 -19.467 -0.178 (0)
|
||||||
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04
|
Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
|
||||||
Mn(3) 5.345e-26
|
Mn(3) 5.486e-26
|
||||||
Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0)
|
Mn+3 5.486e-26 4.363e-27 -25.261 -26.360 -1.099 (0)
|
||||||
N(-3) 1.724e-06
|
N(-3) 1.724e-06
|
||||||
NH4+ 1.601e-06 9.008e-07 -5.796 -6.045 -0.250 18.48
|
NH4+ 1.585e-06 8.912e-07 -5.800 -6.050 -0.250 18.48
|
||||||
NH3 7.301e-08 8.519e-08 -7.137 -7.070 0.067 24.42
|
NH3 7.217e-08 8.428e-08 -7.142 -7.074 0.067 24.42
|
||||||
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92
|
NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
|
||||||
N(5) 4.847e-06
|
N(5) 4.847e-06
|
||||||
NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29
|
NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29
|
||||||
Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04
|
Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04
|
||||||
Na 4.854e-01
|
Na 4.854e-01
|
||||||
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
|
Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50
|
||||||
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
|
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
|
||||||
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
|
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
|
||||||
O(0) 4.381e-04
|
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
|
||||||
O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40
|
O(0) 4.378e-04
|
||||||
|
O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40
|
||||||
S(6) 2.926e-02
|
S(6) 2.926e-02
|
||||||
NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22
|
SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12
|
||||||
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42
|
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
|
||||||
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
|
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
|
||||||
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
|
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
|
||||||
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
|
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
|
||||||
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
|
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
|
||||||
NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92
|
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
|
||||||
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
|
NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85
|
||||||
MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54
|
HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96
|
||||||
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0)
|
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
|
||||||
FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0)
|
MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15
|
||||||
FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97
|
FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0)
|
||||||
Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0)
|
Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0)
|
||||||
FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0)
|
FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28
|
||||||
FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0)
|
FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0)
|
||||||
|
FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0)
|
||||||
Si 7.382e-05
|
Si 7.382e-05
|
||||||
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
|
H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08
|
||||||
H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72
|
H3SiO4- 3.208e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
|
||||||
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
|
H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
|
||||||
U(4) 9.680e-22
|
U(4) 9.579e-22
|
||||||
U(OH)5- 9.679e-22 7.224e-22 -21.014 -21.141 -0.127 (0)
|
U(OH)5- 9.578e-22 7.152e-22 -21.019 -21.146 -0.127 (0)
|
||||||
U(OH)4 1.546e-25 1.804e-25 -24.811 -24.744 0.067 (0)
|
U(OH)4 1.530e-25 1.786e-25 -24.815 -24.748 0.067 (0)
|
||||||
U+4 0.000e+00 0.000e+00 -47.019 -49.052 -2.032 (0)
|
U+4 0.000e+00 0.000e+00 -47.027 -49.056 -2.029 (0)
|
||||||
U(5) 1.519e-18
|
U(5) 1.505e-18
|
||||||
UO2+ 1.519e-18 1.134e-18 -17.818 -17.945 -0.127 (0)
|
UO2+ 1.505e-18 1.124e-18 -17.822 -17.949 -0.127 (0)
|
||||||
U(6) 1.437e-08
|
U(6) 1.437e-08
|
||||||
UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0)
|
UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0)
|
||||||
UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0)
|
UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0)
|
||||||
UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0)
|
UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0)
|
||||||
UO2OH+ 3.172e-14 2.368e-14 -13.499 -13.626 -0.127 (0)
|
UO2OH+ 3.147e-14 2.350e-14 -13.502 -13.629 -0.127 (0)
|
||||||
UO2+2 2.837e-16 8.807e-17 -15.547 -16.055 -0.508 (0)
|
UO2+2 2.812e-16 8.742e-17 -15.551 -16.058 -0.507 (0)
|
||||||
(UO2)2(OH)2+2 1.566e-21 4.860e-22 -20.805 -21.313 -0.508 (0)
|
(UO2)2(OH)2+2 1.540e-21 4.789e-22 -20.812 -21.320 -0.507 (0)
|
||||||
(UO2)3(OH)5+ 2.388e-23 1.782e-23 -22.622 -22.749 -0.127 (0)
|
(UO2)3(OH)5+ 2.334e-23 1.743e-23 -22.632 -22.759 -0.127 (0)
|
||||||
|
|
||||||
------------------------------Saturation indices-------------------------------
|
------------------------------Saturation indices-------------------------------
|
||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
Anhydrite -1.09 -5.37 -4.28 CaSO4
|
Anhydrite -0.94 -5.25 -4.31 CaSO4
|
||||||
Aragonite 0.64 -7.69 -8.34 CaCO3
|
Aragonite 0.64 -7.70 -8.34 CaCO3
|
||||||
Arcanite -5.26 -7.14 -1.88 K2SO4
|
Arcanite -5.15 -7.03 -1.88 K2SO4
|
||||||
Calcite 0.79 -7.69 -8.48 CaCO3
|
Calcite 0.78 -7.70 -8.48 CaCO3
|
||||||
Chalcedony -0.52 -4.07 -3.55 SiO2
|
Chalcedony -0.52 -4.07 -3.55 SiO2
|
||||||
Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4
|
Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4
|
||||||
CO2(g) -3.37 -4.84 -1.47 CO2
|
CO2(g) -3.37 -4.84 -1.47 CO2
|
||||||
Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2
|
Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
|
||||||
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O
|
Epsomite -2.82 -4.56 -1.74 MgSO4:7H2O
|
||||||
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
|
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
|
||||||
Goethite 6.08 5.08 -1.00 FeOOH
|
Goethite 6.08 5.08 -1.00 FeOOH
|
||||||
Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O
|
Gypsum -0.72 -5.27 -4.55 CaSO4:2H2O
|
||||||
H2(g) -41.30 -44.40 -3.10 H2
|
H2(g) -41.29 -44.39 -3.10 H2
|
||||||
H2O(g) -1.51 -0.01 1.50 H2O
|
H2O(g) -1.51 -0.01 1.50 H2O
|
||||||
Halite -2.49 -0.92 1.57 NaCl
|
Halite -2.48 -0.91 1.57 NaCl
|
||||||
Hausmannite 1.57 62.60 61.03 Mn3O4
|
Hausmannite 1.60 62.63 61.03 Mn3O4
|
||||||
Hematite 14.17 10.17 -4.01 Fe2O3
|
Hematite 14.17 10.17 -4.01 Fe2O3
|
||||||
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O
|
Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O
|
||||||
Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6
|
Jarosite-K -7.70 -16.91 -9.21 KFe3(SO4)2(OH)6
|
||||||
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O
|
Kieserite -3.35 -4.51 -1.16 MgSO4:H2O
|
||||||
Manganite 2.40 27.74 25.34 MnOOH
|
Manganite 2.40 27.74 25.34 MnOOH
|
||||||
Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O
|
Melanterite -19.44 -21.65 -2.21 FeSO4:7H2O
|
||||||
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
|
Mirabilite -2.96 -3.67 -0.71 Na2SO4:10H2O
|
||||||
NH3(g) -8.87 -7.07 1.80 NH3
|
NH3(g) -8.87 -7.07 1.80 NH3
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
Pyrochroite -8.09 7.11 15.20 Mn(OH)2
|
Pyrochroite -8.08 7.12 15.20 Mn(OH)2
|
||||||
Pyrolusite 6.97 48.35 41.38 MnO2:H2O
|
Pyrolusite 6.98 48.36 41.38 MnO2:H2O
|
||||||
Quartz -0.09 -4.07 -3.98 SiO2
|
Quartz -0.09 -4.07 -3.98 SiO2
|
||||||
Rhodochrosite -3.27 -14.40 -11.13 MnCO3
|
Rhodochrosite -3.26 -14.39 -11.13 MnCO3
|
||||||
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O
|
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
|
||||||
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O
|
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
|
||||||
Siderite -13.15 -24.04 -10.89 FeCO3
|
Siderite -13.15 -24.04 -10.89 FeCO3
|
||||||
SiO2(a) -1.36 -4.07 -2.71 SiO2
|
SiO2(a) -1.35 -4.07 -2.71 SiO2
|
||||||
Sylvite -3.54 -2.64 0.90 KCl
|
Sylvite -3.54 -2.64 0.90 KCl
|
||||||
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2
|
Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2
|
||||||
Thenardite -3.41 -3.71 -0.30 Na2SO4
|
Thenardite -4.23 -3.58 0.65 Na2SO4
|
||||||
Uraninite -12.70 -16.19 -3.49 UO2
|
Uraninite -12.70 -16.19 -3.49 UO2
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
|
|||||||
@ -123,7 +123,7 @@ Initial solution 1.
|
|||||||
pe = 4.000
|
pe = 4.000
|
||||||
Specific Conductance (µS/cm, 25°C) = 701
|
Specific Conductance (µS/cm, 25°C) = 701
|
||||||
Density (g/cm³) = 0.99755
|
Density (g/cm³) = 0.99755
|
||||||
Volume (L) = 1.00310
|
Volume (L) = 1.00309
|
||||||
Viscosity (mPa s) = 0.89463
|
Viscosity (mPa s) = 0.89463
|
||||||
Activity of water = 1.000
|
Activity of water = 1.000
|
||||||
Ionic strength (mol/kgw) = 1.134e-02
|
Ionic strength (mol/kgw) = 1.134e-02
|
||||||
@ -151,18 +151,18 @@ C(4) 7.864e-03
|
|||||||
HCO3- 7.466e-03 6.720e-03 -2.127 -2.173 -0.046 24.65
|
HCO3- 7.466e-03 6.720e-03 -2.127 -2.173 -0.046 24.65
|
||||||
CO2 1.643e-04 1.645e-04 -3.784 -3.784 0.001 34.43
|
CO2 1.643e-04 1.645e-04 -3.784 -3.784 0.001 34.43
|
||||||
CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60
|
CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60
|
||||||
CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 122.69
|
CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 9.73
|
||||||
CO3-2 4.409e-05 2.895e-05 -4.356 -4.538 -0.183 -3.64
|
CO3-2 4.409e-05 2.895e-05 -4.356 -4.538 -0.183 -3.64
|
||||||
(CO2)2 4.956e-10 4.969e-10 -9.305 -9.304 0.001 68.87
|
(CO2)2 4.956e-10 4.969e-10 -9.305 -9.304 0.001 68.87
|
||||||
Ca 3.932e-03
|
Ca 3.932e-03
|
||||||
Ca+2 3.742e-03 2.455e-03 -2.427 -2.610 -0.183 -17.91
|
Ca+2 3.742e-03 2.455e-03 -2.427 -2.610 -0.183 -17.91
|
||||||
CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60
|
CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60
|
||||||
CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 122.69
|
CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 9.73
|
||||||
CaOH+ 4.173e-08 3.742e-08 -7.380 -7.427 -0.047 (0)
|
CaOH+ 4.173e-08 3.742e-08 -7.380 -7.427 -0.047 (0)
|
||||||
H(0) 1.674e-27
|
H(0) 1.674e-27
|
||||||
H2 8.369e-28 8.391e-28 -27.077 -27.076 0.001 28.61
|
H2 8.369e-28 8.391e-28 -27.077 -27.076 0.001 28.61
|
||||||
O(0) 1.181e-38
|
O(0) 1.229e-38
|
||||||
O2 5.903e-39 5.918e-39 -38.229 -38.228 0.001 30.40
|
O2 6.145e-39 6.161e-39 -38.212 -38.210 0.001 30.40
|
||||||
|
|
||||||
------------------------------Saturation indices-------------------------------
|
------------------------------Saturation indices-------------------------------
|
||||||
|
|
||||||
@ -174,7 +174,7 @@ O(0) 1.181e-38
|
|||||||
CO2(g) -2.32 -3.78 -1.47 CO2
|
CO2(g) -2.32 -3.78 -1.47 CO2
|
||||||
H2(g) -23.98 -27.08 -3.10 H2
|
H2(g) -23.98 -27.08 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
O2(g) -35.34 -38.23 -2.89 O2
|
O2(g) -35.32 -38.21 -2.89 O2
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
For ideal gases, phi = 1.
|
For ideal gases, phi = 1.
|
||||||
@ -206,10 +206,10 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 6.058 Charge balance
|
pH = 6.058 Charge balance
|
||||||
pe = 11.902 Adjusted to redox equilibrium
|
pe = 11.900 Adjusted to redox equilibrium
|
||||||
Specific Conductance (µS/cm, 25°C) = 1684
|
Specific Conductance (µS/cm, 25°C) = 1684
|
||||||
Density (g/cm³) = 0.99860
|
Density (g/cm³) = 0.99865
|
||||||
Volume (L) = 1.00434
|
Volume (L) = 1.00430
|
||||||
Viscosity (mPa s) = 0.92188
|
Viscosity (mPa s) = 0.92188
|
||||||
Activity of water = 0.999
|
Activity of water = 0.999
|
||||||
Ionic strength (mol/kgw) = 2.900e-02
|
Ionic strength (mol/kgw) = 2.900e-02
|
||||||
@ -217,7 +217,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
|
|||||||
Total alkalinity (eq/kg) = 1.986e-02
|
Total alkalinity (eq/kg) = 1.986e-02
|
||||||
Total CO2 (mol/kg) = 5.262e-02
|
Total CO2 (mol/kg) = 5.262e-02
|
||||||
Temperature (°C) = 25.00
|
Temperature (°C) = 25.00
|
||||||
Electrical balance (eq) = 1.002e-11
|
Electrical balance (eq) = 1.000e-11
|
||||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||||
Iterations = 10
|
Iterations = 10
|
||||||
Total H = 1.110200e+02
|
Total H = 1.110200e+02
|
||||||
@ -232,23 +232,23 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02
|
|||||||
OH- 1.365e-08 1.155e-08 -7.865 -7.937 -0.073 -3.95
|
OH- 1.365e-08 1.155e-08 -7.865 -7.937 -0.073 -3.95
|
||||||
H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07
|
||||||
C(-4) 0.000e+00
|
C(-4) 0.000e+00
|
||||||
CH4 0.000e+00 0.000e+00 -120.774 -120.771 0.003 35.46
|
CH4 0.000e+00 0.000e+00 -120.758 -120.755 0.003 35.46
|
||||||
C(4) 5.262e-02
|
C(4) 5.262e-02
|
||||||
CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43
|
CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43
|
||||||
HCO3- 1.946e-02 1.669e-02 -1.711 -1.778 -0.067 24.73
|
HCO3- 1.946e-02 1.669e-02 -1.711 -1.778 -0.067 24.73
|
||||||
CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 122.73
|
CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 9.76
|
||||||
(CO2)2 1.970e-05 1.984e-05 -4.705 -4.703 0.003 68.87
|
(CO2)2 1.970e-05 1.984e-05 -4.705 -4.703 0.003 68.87
|
||||||
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60
|
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60
|
||||||
CO3-2 1.652e-06 8.940e-07 -5.782 -6.049 -0.267 -3.39
|
CO3-2 1.652e-06 8.940e-07 -5.782 -6.049 -0.267 -3.39
|
||||||
Ca 9.930e-03
|
Ca 9.930e-03
|
||||||
Ca+2 9.536e-03 5.160e-03 -2.021 -2.287 -0.267 -17.74
|
Ca+2 9.536e-03 5.160e-03 -2.021 -2.287 -0.267 -17.74
|
||||||
CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 122.73
|
CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 9.76
|
||||||
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60
|
CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60
|
||||||
CaOH+ 1.148e-09 9.773e-10 -8.940 -9.010 -0.070 (0)
|
CaOH+ 1.148e-09 9.773e-10 -8.940 -9.010 -0.070 (0)
|
||||||
H(0) 1.692e-39
|
H(0) 1.708e-39
|
||||||
H2 8.460e-40 8.517e-40 -39.073 -39.070 0.003 28.61
|
H2 8.539e-40 8.596e-40 -39.069 -39.066 0.003 28.61
|
||||||
O(0) 1.139e-14
|
O(0) 1.164e-14
|
||||||
O2 5.697e-15 5.735e-15 -14.244 -14.241 0.003 30.40
|
O2 5.822e-15 5.861e-15 -14.235 -14.232 0.003 30.40
|
||||||
|
|
||||||
------------------------------Saturation indices-------------------------------
|
------------------------------Saturation indices-------------------------------
|
||||||
|
|
||||||
@ -256,11 +256,11 @@ O(0) 1.139e-14
|
|||||||
|
|
||||||
Aragonite 0.00 -8.34 -8.34 CaCO3
|
Aragonite 0.00 -8.34 -8.34 CaCO3
|
||||||
Calcite 0.14 -8.34 -8.48 CaCO3
|
Calcite 0.14 -8.34 -8.48 CaCO3
|
||||||
CH4(g) -117.97 -120.77 -2.80 CH4
|
CH4(g) -117.95 -120.75 -2.80 CH4
|
||||||
CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995
|
CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995
|
||||||
H2(g) -35.97 -39.07 -3.10 H2
|
H2(g) -35.96 -39.07 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
O2(g) -11.35 -14.24 -2.89 O2
|
O2(g) -11.34 -14.23 -2.89 O2
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
For ideal gases, phi = 1.
|
For ideal gases, phi = 1.
|
||||||
|
|||||||
@ -58,13 +58,13 @@ USER_GRAPH 1
|
|||||||
END
|
END
|
||||||
TRANSPORT
|
TRANSPORT
|
||||||
-cells 40
|
-cells 40
|
||||||
-lengths 0.002
|
-lengths 40*0.002
|
||||||
-shifts 100
|
-shifts 100
|
||||||
-time_step 720.0
|
-time_step 720.0
|
||||||
-flow_direction forward
|
-flow_direction forward
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-diffusion_coefficient 0.0e-9
|
-diffusion_coefficient 0.0e-9
|
||||||
-dispersivities 0.002
|
-dispersivities 40*0.002
|
||||||
-correct_disp true
|
-correct_disp true
|
||||||
-punch_cells 40
|
-punch_cells 40
|
||||||
-punch_frequency 1
|
-punch_frequency 1
|
||||||
|
|||||||
@ -60,7 +60,7 @@ Initial solution 0. CaCl2
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 6.995 Charge balance
|
pH = 6.995 Charge balance
|
||||||
pe = 13.632 Equilibrium with O2(g)
|
pe = 13.628 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 155
|
Specific Conductance (µS/cm, 25°C) = 155
|
||||||
Density (g/cm³) = 0.99710
|
Density (g/cm³) = 0.99710
|
||||||
Volume (L) = 1.00298
|
Volume (L) = 1.00298
|
||||||
@ -68,9 +68,9 @@ Initial solution 0. CaCl2
|
|||||||
Activity of water = 1.000
|
Activity of water = 1.000
|
||||||
Ionic strength (mol/kgw) = 1.800e-03
|
Ionic strength (mol/kgw) = 1.800e-03
|
||||||
Mass of water (kg) = 1.000e+00
|
Mass of water (kg) = 1.000e+00
|
||||||
Total alkalinity (eq/kg) = -1.854e-20
|
Total alkalinity (eq/kg) = 1.017e-19
|
||||||
Temperature (°C) = 25.00
|
Temperature (°C) = 25.00
|
||||||
Electrical balance (eq) = 2.979e-18
|
Electrical balance (eq) = 2.860e-18
|
||||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||||
Iterations = 4
|
Iterations = 4
|
||||||
Total H = 1.110124e+02
|
Total H = 1.110124e+02
|
||||||
@ -91,7 +91,7 @@ Cl 1.200e-03
|
|||||||
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08
|
Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08
|
||||||
HCl 3.981e-11 3.988e-11 -10.400 -10.399 0.001 (0)
|
HCl 3.981e-11 3.988e-11 -10.400 -10.399 0.001 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.395 -44.395 0.000 28.61
|
||||||
O(0) 5.351e-04
|
O(0) 5.351e-04
|
||||||
O2 2.675e-04 2.676e-04 -3.573 -3.572 0.000 30.40
|
O2 2.675e-04 2.676e-04 -3.573 -3.572 0.000 30.40
|
||||||
|
|
||||||
@ -99,7 +99,7 @@ O(0) 5.351e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.30 -44.40 -3.10 H2
|
H2(g) -41.29 -44.40 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
|
|
||||||
@ -119,7 +119,7 @@ Initial solution 1. Initial solution for column
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 6.997 Charge balance
|
pH = 6.997 Charge balance
|
||||||
pe = 13.630 Equilibrium with O2(g)
|
pe = 13.626 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 145
|
Specific Conductance (µS/cm, 25°C) = 145
|
||||||
Density (g/cm³) = 0.99711
|
Density (g/cm³) = 0.99711
|
||||||
Volume (L) = 1.00301
|
Volume (L) = 1.00301
|
||||||
@ -127,9 +127,9 @@ Initial solution 1. Initial solution for column
|
|||||||
Activity of water = 1.000
|
Activity of water = 1.000
|
||||||
Ionic strength (mol/kgw) = 1.200e-03
|
Ionic strength (mol/kgw) = 1.200e-03
|
||||||
Mass of water (kg) = 1.000e+00
|
Mass of water (kg) = 1.000e+00
|
||||||
Total alkalinity (eq/kg) = -1.027e-18
|
Total alkalinity (eq/kg) = -9.275e-19
|
||||||
Temperature (°C) = 25.00
|
Temperature (°C) = 25.00
|
||||||
Electrical balance (eq) = -9.088e-17
|
Electrical balance (eq) = -9.115e-17
|
||||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||||
Iterations = 3 (7 overall)
|
Iterations = 3 (7 overall)
|
||||||
Total H = 1.110124e+02
|
Total H = 1.110124e+02
|
||||||
@ -144,7 +144,7 @@ Initial solution 1. Initial solution for column
|
|||||||
OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10
|
OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.395 -44.395 0.000 28.61
|
||||||
K 2.000e-04
|
K 2.000e-04
|
||||||
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.01
|
K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.01
|
||||||
N(5) 1.200e-03
|
N(5) 1.200e-03
|
||||||
@ -158,7 +158,7 @@ O(0) 5.351e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.30 -44.40 -3.10 H2
|
H2(g) -41.29 -44.40 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
|
|
||||||
@ -209,9 +209,6 @@ Reading input data for simulation 3.
|
|||||||
print_frequency 20
|
print_frequency 20
|
||||||
PRINT
|
PRINT
|
||||||
reset false
|
reset false
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns...
|
Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns...
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -7,96 +7,96 @@
|
|||||||
5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01
|
5 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.375000000000e-01
|
||||||
6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01
|
6 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.625000000000e-01
|
||||||
7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01
|
7 1.000000000001e-03 0.000000000000e+00 2.000000000001e-04 0.000000000000e+00 1.875000000000e-01
|
||||||
8 1.000000000001e-03 3.099695935214e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01
|
8 1.000000000001e-03 3.099695935216e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01
|
||||||
9 1.000000000001e-03 1.500942119489e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01
|
9 1.000000000001e-03 1.500905973391e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01
|
||||||
10 1.000000000001e-03 6.337830597342e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01
|
10 1.000000000001e-03 6.337810130194e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01
|
||||||
11 1.000000000001e-03 4.494808745371e-13 2.000000000001e-04 0.000000000000e+00 2.875000000000e-01
|
11 1.000000000001e-03 4.494806174889e-13 2.000000000001e-04 0.000000000000e+00 2.875000000000e-01
|
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87 2.152343734153e-06 1.199866246232e-03 2.768046312193e-05 5.850835965725e-04 2.187500000000e+00
|
87 2.152343734072e-06 1.199866246232e-03 2.768046314401e-05 5.850835965688e-04 2.187500000000e+00
|
||||||
88 1.702259902002e-06 1.199892215323e-03 2.203774543638e-05 5.881299973317e-04 2.212500000000e+00
|
88 1.702259901924e-06 1.199892215323e-03 2.203774545530e-05 5.881299973283e-04 2.212500000000e+00
|
||||||
89 1.346733078607e-06 1.199913211686e-03 1.756522033724e-05 5.905440232928e-04 2.237500000000e+00
|
89 1.346733078537e-06 1.199913211686e-03 1.756522035378e-05 5.905440232898e-04 2.237500000000e+00
|
||||||
90 1.065752199293e-06 1.199930171882e-03 1.401446577327e-05 5.924598910143e-04 2.262500000000e+00
|
90 1.065752199229e-06 1.199930171882e-03 1.401446578768e-05 5.924598910117e-04 2.262500000000e+00
|
||||||
91 8.435890597776e-07 1.199943859609e-03 1.119149963194e-05 5.939824556550e-04 2.287500000000e+00
|
91 8.435890597178e-07 1.199943859609e-03 1.119149964379e-05 5.939824556526e-04 2.287500000000e+00
|
||||||
92 6.678659094763e-07 1.199954896813e-03 8.944331673377e-06 5.951939012093e-04 2.312500000000e+00
|
92 6.678659094228e-07 1.199954896813e-03 8.944331683465e-06 5.951939012073e-04 2.312500000000e+00
|
||||||
93 5.288312745990e-07 1.199963789378e-03 7.153523668294e-06 5.961588225292e-04 2.337500000000e+00
|
93 5.288312745517e-07 1.199963789378e-03 7.153523676926e-06 5.961588225274e-04 2.337500000000e+00
|
||||||
94 4.187957414427e-07 1.199970948301e-03 5.724978921457e-06 5.969281126691e-04 2.362500000000e+00
|
94 4.187957414013e-07 1.199970948301e-03 5.724978928847e-06 5.969281126675e-04 2.362500000000e+00
|
||||||
95 3.316912256408e-07 1.199976707113e-03 4.584400974714e-06 5.975419539002e-04 2.387500000000e+00
|
95 3.316912256047e-07 1.199976707113e-03 4.584400981034e-06 5.975419538989e-04 2.387500000000e+00
|
||||||
96 2.627259549757e-07 1.199981336185e-03 3.673012861562e-06 5.980321305921e-04 2.412500000000e+00
|
96 2.627259549445e-07 1.199981336185e-03 3.673012866959e-06 5.980321305909e-04 2.412500000000e+00
|
||||||
97 2.081138874134e-07 1.199985054462e-03 2.944235324406e-06 5.984238253944e-04 2.437500000000e+00
|
97 2.081138873864e-07 1.199985054462e-03 2.944235329006e-06 5.984238253934e-04 2.437500000000e+00
|
||||||
98 1.648621779965e-07 1.199988039067e-03 2.361099157053e-06 5.987370193327e-04 2.462500000000e+00
|
98 1.648621779734e-07 1.199988039067e-03 2.361099160966e-06 5.987370193318e-04 2.462500000000e+00
|
||||||
99 1.306040218716e-07 1.199990433149e-03 1.894222604012e-06 5.989875866872e-04 2.487500000000e+00
|
99 1.306040218517e-07 1.199990433149e-03 1.894222607335e-06 5.989875866865e-04 2.487500000000e+00
|
||||||
100 1.034670378746e-07 1.199992352295e-03 1.520225735974e-06 5.991881536132e-04 2.512500000000e+00
|
100 1.034670378576e-07 1.199992352295e-03 1.520225738791e-06 5.991881536126e-04 2.512500000000e+00
|
||||||
|
|||||||
@ -47,8 +47,8 @@ TRANSPORT # Make column temperature 0C, displace Cl
|
|||||||
-shifts 60
|
-shifts 60
|
||||||
-flow_direction forward
|
-flow_direction forward
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-lengths 0.333333
|
-lengths 60*0.333333
|
||||||
-dispersivities 0.0 # No dispersion
|
-dispersivities 60*0.0 # No dispersion
|
||||||
-diffusion_coefficient 0.0 # No diffusion
|
-diffusion_coefficient 0.0 # No diffusion
|
||||||
-thermal_diffusion 1.0 # No retardation for heat
|
-thermal_diffusion 1.0 # No retardation for heat
|
||||||
END
|
END
|
||||||
|
|||||||
@ -52,13 +52,9 @@ Reading input data for simulation 1.
|
|||||||
KX 0.048
|
KX 0.048
|
||||||
PRINT
|
PRINT
|
||||||
reset false
|
reset false
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns...
|
Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns...
|
||||||
|
|
||||||
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
|
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -64,63 +64,63 @@
|
|||||||
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||||
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||||
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||||
0.166666 2.173421535646e+01 2.173403615953e+01 2.265963837554e+00 2.269804797032e+01
|
0.166666 2.173421535646e+01 2.173403615952e+01 2.265963837553e+00 2.269804797032e+01
|
||||||
0.499999 1.732877881136e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01
|
0.499999 1.732877881136e+01 1.732819001086e+01 6.671809981446e+00 2.011807085410e+01
|
||||||
0.833333 1.328084086481e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01
|
0.833333 1.328084086481e+01 1.327978568452e+01 1.072021430458e+01 1.760856603200e+01
|
||||||
1.16667 9.764795284605e+00 9.763307030585e+00 1.423669295683e+01 1.521227157407e+01
|
1.16667 9.764795284605e+00 9.763307030575e+00 1.423669295682e+01 1.521227157402e+01
|
||||||
1.5 6.876991639258e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01
|
1.5 6.876991639258e+00 6.875215357908e+00 1.712478462907e+01 1.296595961048e+01
|
||||||
1.83333 4.633455927868e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01
|
1.83333 4.633455927868e+00 4.631602980059e+00 1.936839700746e+01 1.089879733960e+01
|
||||||
2.16666 2.983966658160e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00
|
2.16666 2.983966658160e+00 2.982242889579e+00 2.101775709909e+01 9.031344427757e+00
|
||||||
2.5 1.835677067321e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00
|
2.5 1.835677067321e+00 1.834226374356e+00 2.216577361579e+01 7.375229710892e+00
|
||||||
2.83333 1.078314727984e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00
|
2.83333 1.078314727984e+00 1.077198297082e+00 2.292280169463e+01 5.933476222831e+00
|
||||||
3.16666 6.047305559881e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00
|
3.16666 6.047305559881e-01 6.039382768019e-01 2.339606171642e+01 4.701379781811e+00
|
||||||
3.5 3.237709471477e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00
|
3.5 3.237709471477e-01 3.232490525737e-01 2.367675094202e+01 3.667800399947e+00
|
||||||
3.83333 1.655104664919e-01 1.651896628002e-01 2.383481033299e+01 2.816701882844e+00
|
3.83333 1.655104664919e-01 1.651896628094e-01 2.383481033297e+01 2.816701882840e+00
|
||||||
4.16666 8.080257208790e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00
|
4.16666 8.080257208790e-02 8.061777230439e-02 2.391938222446e+01 2.128773573943e+00
|
||||||
4.5 3.768568648974e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00
|
4.5 3.768568648974e-02 3.758557521047e-02 2.396241442236e+01 1.582986272151e+00
|
||||||
4.83333 1.679767757983e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00
|
4.83333 1.679767757983e-02 1.674652868515e-02 2.398325346951e+01 1.157966472261e+00
|
||||||
5.16666 7.158752068527e-03 7.134045500783e-03 2.399286595322e+01 8.331126368298e-01
|
5.16666 7.158752068527e-03 7.134045498639e-03 2.399286595319e+01 8.331126368288e-01
|
||||||
5.49999 2.918449216371e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01
|
5.49999 2.918449216371e-03 2.907143228024e-03 2.399709285582e+01 5.894176946317e-01
|
||||||
5.83333 1.138722696853e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01
|
5.83333 1.138722696853e-03 1.133812458958e-03 2.399886618686e+01 4.099979928610e-01
|
||||||
6.16666 4.254688739372e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01
|
6.16666 4.254688739372e-04 4.234417516203e-04 2.399957655776e+01 2.803568840115e-01
|
||||||
6.49999 1.523139983733e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01
|
6.49999 1.523139983733e-04 1.515173747129e-04 2.399984848228e+01 1.884293356558e-01
|
||||||
6.83333 5.227267561574e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01
|
6.83333 5.227267561574e-05 5.197429139505e-05 2.399994802546e+01 1.244625136568e-01
|
||||||
7.16666 1.720732481390e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02
|
7.16666 1.720732481390e-05 1.710067670559e-05 2.399998289914e+01 8.078763518346e-02
|
||||||
7.49999 5.436192377492e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02
|
7.49999 5.436192377492e-06 5.399779934721e-06 2.399999460008e+01 5.153271367642e-02
|
||||||
7.83333 1.649130960882e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02
|
7.83333 1.649130960882e-06 1.637243309891e-06 2.399999836265e+01 3.231654723603e-02
|
||||||
8.16666 4.806491384918e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02
|
8.16666 4.806491384918e-07 4.769346821798e-07 2.399999952298e+01 1.995365519780e-02
|
||||||
8.49999 1.346725367296e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02
|
8.49999 1.346725367296e-07 1.335606127303e-07 2.399999986637e+01 1.218958904147e-02
|
||||||
8.83332 3.634765900813e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03
|
8.83332 3.634765900813e-08 3.602791839459e-08 2.399999996391e+01 7.477287155024e-03
|
||||||
9.16666 9.688623041821e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03
|
9.16666 9.688623041821e-09 9.597780290504e-09 2.399999999035e+01 4.798487469933e-03
|
||||||
9.49999 3.521368977494e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03
|
9.49999 3.521368977494e-09 3.486222293220e-09 2.399999999646e+01 3.529761276501e-03
|
||||||
9.83332 5.266906602284e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03
|
9.83332 5.266906602284e-09 5.215749226507e-09 2.399999999473e+01 3.350250040814e-03
|
||||||
10.1667 1.826871464878e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03
|
10.1667 1.826871464878e-08 1.810246324016e-08 2.399999998184e+01 4.187235208024e-03
|
||||||
10.5 6.734356351424e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03
|
10.5 6.734356351424e-08 6.676736160418e-08 2.399999993318e+01 6.195716013747e-03
|
||||||
10.8333 2.402639315261e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03
|
10.8333 2.402639315261e-07 2.383343345219e-07 2.399999976160e+01 9.768664012917e-03
|
||||||
11.1667 8.242843021403e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02
|
11.1667 8.242843021403e-07 8.180891038829e-07 2.399999918184e+01 1.557505013534e-02
|
||||||
11.5 2.716922550563e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02
|
11.5 2.716922550563e-06 2.697877246518e-06 2.399999730203e+01 2.462264894634e-02
|
||||||
11.8333 8.598959195576e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02
|
11.8333 8.598959195576e-06 8.542946811951e-06 2.399999145694e+01 3.834165440468e-02
|
||||||
12.1667 2.611819664726e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02
|
12.1667 2.611819664726e-05 2.596074262029e-05 2.399997403911e+01 5.868305693642e-02
|
||||||
12.5 7.608967018345e-05 7.566701745618e-05 2.399992433285e+01 8.822247450201e-02
|
12.5 7.608967018345e-05 7.566701713579e-05 2.399992433280e+01 8.822247450093e-02
|
||||||
12.8333 2.124941138848e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01
|
12.8333 2.124941138848e-04 2.114118443810e-04 2.399978858791e+01 1.302558794728e-01
|
||||||
13.1667 5.685367830447e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01
|
13.1667 5.685367830447e-04 5.658959579464e-04 2.399943410371e+01 1.888688939337e-01
|
||||||
13.5 1.456506511482e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01
|
13.5 1.456506511482e-03 1.450373186789e-03 2.399854962636e+01 2.689568433448e-01
|
||||||
13.8333 3.570772370464e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01
|
13.8333 3.570772370464e-03 3.557230846911e-03 2.399644276854e+01 3.761696764497e-01
|
||||||
14.1667 8.372702448878e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01
|
14.1667 8.372702448878e-03 8.344318210639e-03 2.399165568097e+01 5.167554989985e-01
|
||||||
14.5 1.876668623866e-02 1.871028306262e-02 2.398128971588e+01 6.972801618698e-01
|
14.5 1.876668623866e-02 1.871028306587e-02 2.398128971585e+01 6.972801618690e-01
|
||||||
14.8333 4.018855159260e-02 4.008246069532e-02 2.395991753791e+01 9.242091443387e-01
|
14.8333 4.018855159260e-02 4.008246070012e-02 2.395991753788e+01 9.242091443376e-01
|
||||||
15.1667 8.218587186998e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00
|
15.1667 8.218587186998e-02 8.199729506765e-02 2.391800270312e+01 1.203352315082e+00
|
||||||
15.5 1.604262489166e-01 1.601100284715e-01 2.383988996925e+01 1.539191520809e+00
|
15.5 1.604262489166e-01 1.601100284779e-01 2.383988996924e+01 1.539191520807e+00
|
||||||
15.8333 2.987859018794e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00
|
15.8333 2.987859018794e-01 2.982865097159e-01 2.370171348748e+01 1.934133647610e+00
|
||||||
16.1667 5.307585250826e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00
|
16.1667 5.307585250826e-01 5.300169113002e-01 2.346998308534e+01 2.387754908516e+00
|
||||||
16.5 8.989956902585e-01 8.979611508074e-01 2.310203884528e+01 2.896121734266e+00
|
16.5 8.989956902585e-01 8.979611508127e-01 2.310203884528e+01 2.896121734263e+00
|
||||||
16.8333 1.451582042860e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00
|
16.8333 1.451582042860e+00 1.450226361457e+00 2.254977363414e+01 3.451285434098e+00
|
||||||
17.1666 2.233972730531e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00
|
17.1666 2.233972730531e+00 2.232300602882e+00 2.176769939234e+01 4.041047732557e+00
|
||||||
17.5 3.276610345963e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00
|
17.5 3.276610345963e+00 3.274658958341e+00 2.072534103671e+01 4.649079608373e+00
|
||||||
17.8333 4.580032364282e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00
|
17.8333 4.580032364282e+00 4.577856581130e+00 1.942214341402e+01 5.255445898751e+00
|
||||||
18.1666 6.101263068319e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00
|
18.1666 6.101263068319e+00 6.098911107813e+00 1.790108888775e+01 5.837544906621e+00
|
||||||
18.5 7.746550871479e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00
|
18.5 7.746550871479e+00 7.744044086595e+00 1.625595590970e+01 6.371420572379e+00
|
||||||
18.8333 9.375124347455e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00
|
18.8333 9.375124347455e+00 9.372456106649e+00 1.462754389060e+01 6.833351769764e+00
|
||||||
19.1666 1.081616435426e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00
|
19.1666 1.081616435426e+01 1.081332243664e+01 1.318667756164e+01 7.201577340311e+00
|
||||||
19.5 1.189711476997e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00
|
19.5 1.189711476997e+01 1.189411416972e+01 1.210588582943e+01 7.457984760704e+00
|
||||||
19.8333 1.247718192013e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00
|
19.8333 1.247718192013e+01 1.247408415262e+01 1.152591584704e+01 7.589581188882e+00
|
||||||
|
|||||||
@ -56,9 +56,9 @@ TRANSPORT # Diffuse 24C, NaCl solution from column ends
|
|||||||
-shifts 1
|
-shifts 1
|
||||||
-flow_direction diffusion
|
-flow_direction diffusion
|
||||||
-boundary_conditions constant closed
|
-boundary_conditions constant closed
|
||||||
-lengths 1.0
|
-lengths 20*1.0
|
||||||
-thermal_diffusion 3.0 # Heat is retarded equal to Na
|
-thermal_diffusion 3.0 # Heat is retarded equal to Na
|
||||||
-dispersivities 0.0 # No dispersion
|
-dispersivities 20*0.0 # No dispersion
|
||||||
-diffusion_coefficient 0.3e-9 # m^2/s
|
-diffusion_coefficient 0.3e-9 # m^2/s
|
||||||
-time_step 1.0e+10 # 317 years, 19 substeps will be used
|
-time_step 1.0e+10 # 317 years, 19 substeps will be used
|
||||||
SELECTED_OUTPUT
|
SELECTED_OUTPUT
|
||||||
@ -121,7 +121,8 @@ END
|
|||||||
#
|
#
|
||||||
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
|
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
|
||||||
-cells 60
|
-cells 60
|
||||||
-lengths 0.33333333333333333
|
-lengths 60*0.33333333333333333
|
||||||
|
-disp 60*0.0
|
||||||
-punch_cells 1-60
|
-punch_cells 1-60
|
||||||
SELECTED_OUTPUT
|
SELECTED_OUTPUT
|
||||||
-active true # See also PRINT; selected_output false
|
-active true # See also PRINT; selected_output false
|
||||||
|
|||||||
@ -72,14 +72,12 @@ Reading input data for simulation 1.
|
|||||||
shifts 1
|
shifts 1
|
||||||
flow_direction diffusion
|
flow_direction diffusion
|
||||||
boundary_conditions constant closed
|
boundary_conditions constant closed
|
||||||
lengths 1.0
|
lengths 20*1.0
|
||||||
thermal_diffusion 3.0 # Heat is retarded equal to Na
|
thermal_diffusion 3.0 # Heat is retarded equal to Na
|
||||||
dispersivities 0.0 # No dispersion
|
dispersivities 20*0.0 # No dispersion
|
||||||
diffusion_coefficient 0.3e-9 # m^2/s
|
diffusion_coefficient 0.3e-9 # m^2/s
|
||||||
time_step 1.0e+10 # 317 years, 19 substeps will be used
|
time_step 1.0e+10 # 317 years, 19 substeps will be used
|
||||||
SELECTED_OUTPUT
|
SELECTED_OUTPUT
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
||||||
file ex12a.sel
|
file ex12a.sel
|
||||||
high_precision true
|
high_precision true
|
||||||
reset false
|
reset false
|
||||||
@ -115,9 +113,8 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|||||||
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
|
2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z))
|
||||||
2080 RETURN
|
2080 RETURN
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
|
||||||
|
|
||||||
SELECTED_OUTPUT
|
SELECTED_OUTPUT
|
||||||
active false # See also PRINT; selected_output false
|
active false # See also PRINT; selected_output false
|
||||||
@ -133,16 +130,14 @@ Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns...
|
|||||||
END
|
END
|
||||||
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
|
TRANSPORT # no need to redefine parameters that don't change from 20 cell model
|
||||||
cells 60
|
cells 60
|
||||||
lengths 0.33333333333333333
|
lengths 60*0.33333333333333333
|
||||||
|
disp 60*0.0
|
||||||
punch_cells 1-60
|
punch_cells 1-60
|
||||||
SELECTED_OUTPUT
|
SELECTED_OUTPUT
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
|
|
||||||
WARNING: No dispersivities were read; disp = 0 assumed.
|
|
||||||
active true # See also PRINT; selected_output false
|
active true # See also PRINT; selected_output false
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns...
|
||||||
|
|
||||||
SOLUTION # Initial solution calculation for pure water
|
SOLUTION # Initial solution calculation for pure water
|
||||||
PRINT
|
PRINT
|
||||||
|
|||||||
@ -1,46 +1,46 @@
|
|||||||
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na
|
||||||
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||||
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
1.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
2.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
3.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
4.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
5.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
6.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
7.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
8.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
9.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
10.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
11.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
12.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
13.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
14.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
15.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
16.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
17.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
|
18.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00
|
||||||
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||||
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11
|
0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11
|
||||||
0.5 1.686181418171e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04
|
0.5 1.686181418171e+01 1.686133609177e+01 7.138663899857e+00 2.011377529319e+01 4.381717856911e-06 5.068336357465e-04
|
||||||
1.5 6.421492325340e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04
|
1.5 6.421492325340e+00 6.419558988190e+00 1.758044099841e+01 1.294968671940e+01 1.730376476405e-05 5.127073405303e-04
|
||||||
2.5 1.759908542190e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161036e-05
|
2.5 1.759908542190e+00 1.758534659760e+00 2.224146533045e+01 7.342808261286e+00 3.561257293522e-05 9.186006160950e-05
|
||||||
3.5 3.571924633149e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05
|
3.5 3.571924633149e-01 3.567054178272e-01 2.364329457695e+01 3.623408283676e+00 4.959925524492e-05 -3.682506955420e-05
|
||||||
4.5 5.490209784602e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05
|
4.5 5.490209784602e-02 5.479279662349e-02 2.394520720116e+01 1.538555967128e+00 5.006313596843e-05 -1.968447681349e-05
|
||||||
5.5 6.484238384543e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06
|
5.5 6.484238384543e-03 6.467124486913e-03 2.399353287478e+01 5.556625533107e-01 3.820767165772e-05 -4.051252484529e-06
|
||||||
6.5 5.926340099388e-04 5.906785140030e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07
|
6.5 5.926340099388e-04 5.906785139699e-04 2.399940932136e+01 1.684990632468e-01 2.262672987207e-05 -4.873052767447e-07
|
||||||
7.5 4.190926759329e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08
|
7.5 4.190926759329e-05 4.174299653563e-05 2.399995825706e+01 4.224784404205e-02 1.054699173424e-05 -3.900783490287e-08
|
||||||
8.5 2.276345752225e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09
|
8.5 2.276345752225e-06 2.265781715229e-06 2.399999773432e+01 8.664946370898e-03 3.823149392504e-06 -2.221207691281e-09
|
||||||
9.5 1.396593678491e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03
|
9.5 1.396593678491e-07 1.389123927339e-07 2.399999986120e+01 2.055609847093e-03
|
||||||
10.5 1.138869022165e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03
|
10.5 1.138869022165e-06 1.133447608928e-06 2.399999886666e+01 4.374443607424e-03
|
||||||
11.5 2.090811414807e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02
|
11.5 2.090811414807e-05 2.082226930681e-05 2.399997917782e+01 2.044715368547e-02
|
||||||
12.5 2.951795283095e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02
|
12.5 2.951795283095e-04 2.941575641842e-04 2.399970584244e+01 7.995922685934e-02
|
||||||
13.5 3.221164571556e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01
|
13.5 3.221164571556e-03 3.212049565156e-03 2.399678795017e+01 2.567109777338e-01
|
||||||
14.5 2.715473190776e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01
|
14.5 2.715473190776e-02 2.709461903648e-02 2.397290538005e+01 6.850286499837e-01
|
||||||
15.5 1.753541124074e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00
|
15.5 1.753541124074e-01 1.750694114115e-01 2.382493058644e+01 1.533872870595e+00
|
||||||
16.5 8.525032219987e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00
|
16.5 8.525032219987e-01 8.515834471066e-01 2.314841654904e+01 2.902126148036e+00
|
||||||
17.5 3.032149930886e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00
|
17.5 3.032149930886e+00 3.030261194922e+00 2.096973880002e+01 4.663139220088e+00
|
||||||
18.5 7.550952819370e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00
|
18.5 7.550952819370e+00 7.548456392627e+00 1.645154360353e+01 6.385483516912e+00
|
||||||
19.5 1.235834674267e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00
|
19.5 1.235834674267e+01 1.235529368932e+01 1.164470631042e+01 7.468268986451e+00
|
||||||
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||||
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||||
0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||||
@ -101,64 +101,64 @@
|
|||||||
19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||||
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||||
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||||
0.166667 2.173421305774e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01
|
0.166667 2.173421305774e+01 2.173403386062e+01 2.265966136452e+00 2.269804666230e+01
|
||||||
0.5 1.732877229921e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885942481e-08 3.998622946025e-05
|
0.5 1.732877229921e+01 1.732818349805e+01 6.671816494264e+00 2.011806700216e+01 9.000888655936e-08 3.998622946965e-05
|
||||||
0.833333 1.328083118520e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01
|
0.833333 1.328083118520e+01 1.327977600372e+01 1.072022398538e+01 1.760855984591e+01
|
||||||
1.16667 9.764783867926e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01
|
1.16667 9.764783867926e+00 9.763295612541e+00 1.423670437486e+01 1.521226338233e+01
|
||||||
1.5 6.876979953496e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470932e-06 5.706265744738e-05
|
1.5 6.876979953496e+00 6.875203671269e+00 1.712479631571e+01 1.296594983166e+01 1.040652508347e-06 5.706265745151e-05
|
||||||
1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01
|
1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775689e+01 1.089878644678e+01
|
||||||
2.16667 2.983957613890e+00 2.982233846716e+00 2.101776614196e+01 9.031332911150e+00
|
2.16667 2.983957613890e+00 2.982233846720e+00 2.101776614195e+01 9.031332911126e+00
|
||||||
2.5 1.835670035543e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299458e-06 1.617537638523e-05
|
2.5 1.835670035543e+00 1.834219344991e+00 2.216578064515e+01 7.375218041904e+00 3.202792317384e-06 1.617537637820e-05
|
||||||
2.83333 1.078309641974e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00
|
2.83333 1.078309641974e+00 1.077193213990e+00 2.292280677772e+01 5.933464823754e+00
|
||||||
3.16667 6.047271174932e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00
|
3.16667 6.047271174932e-01 6.039348412011e-01 2.339606515202e+01 4.701369003147e+00
|
||||||
3.5 3.237687664602e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892212e-06 -3.366526094922e-06
|
3.5 3.237687664602e-01 3.232468743784e-01 2.367675312021e+01 3.667790507022e+00 5.217031898322e-06 -3.366526105468e-06
|
||||||
3.83333 1.655091654568e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00
|
3.83333 1.655091654568e-01 1.651883636903e-01 2.383481163209e+01 2.816693051599e+00
|
||||||
4.16667 8.080184013938e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00
|
4.16667 8.080184013938e-02 8.061704169374e-02 2.391938295507e+01 2.128765894909e+00
|
||||||
4.5 3.768529740313e-02 3.758518697825e-02 2.396241481061e+01 1.582979760724e+00 5.639342372492e-06 -2.476867168244e-06
|
4.5 3.768529740313e-02 3.758518698196e-02 2.396241481059e+01 1.582979760722e+00 5.639342374260e-06 -2.476867171957e-06
|
||||||
4.83333 1.679748180460e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00
|
4.83333 1.679748180460e-02 1.674633341958e-02 2.398325366478e+01 1.157961083142e+00
|
||||||
5.16667 7.158658677381e-03 7.133952391644e-03 2.399286604633e+01 8.331082803354e-01
|
5.16667 7.158658677381e-03 7.133952389501e-03 2.399286604629e+01 8.331082803344e-01
|
||||||
5.5 2.918406918575e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089512e-06 -4.912290758281e-07
|
5.5 2.918406918575e-03 2.907101076281e-03 2.399709289797e+01 5.894142528778e-01 4.455972090574e-06 -4.912290738971e-07
|
||||||
5.83333 1.138704484326e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01
|
5.83333 1.138704484326e-03 1.133794317495e-03 2.399886620500e+01 4.099953343102e-01
|
||||||
6.16667 4.254614095066e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01
|
6.16667 4.254614095066e-04 4.234343197745e-04 2.399957656520e+01 2.803548753963e-01
|
||||||
6.5 1.523110829998e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673548e-08
|
6.5 1.523110829998e-04 1.515144734559e-04 2.399984848518e+01 1.884278508342e-01 2.697942284667e-06 -4.814123623066e-08
|
||||||
6.83333 5.227158937090e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01
|
6.83333 5.227158937090e-05 5.197321094117e-05 2.399994802654e+01 1.244614394092e-01
|
||||||
7.16667 1.720693832796e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02
|
7.16667 1.720693832796e-05 1.710029247352e-05 2.399998289953e+01 8.078687428780e-02
|
||||||
7.5 5.436060938942e-06 5.399649415898e-06 2.399999460027e+01 5.153218579103e-02 1.262649985252e-06 -2.664487783141e-09
|
7.5 5.436060938942e-06 5.399649329853e-06 2.399999460021e+01 5.153218578890e-02 1.262649987381e-06 -2.664487697096e-09
|
||||||
7.83333 1.649088196500e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02
|
7.83333 1.649088196500e-06 1.637200839026e-06 2.399999836269e+01 3.231618817415e-02
|
||||||
8.16667 4.806358161413e-07 4.769214798035e-07 2.399999952305e+01 1.995341519604e-02
|
8.16667 4.806358161413e-07 4.769214583283e-07 2.399999952299e+01 1.995341519396e-02
|
||||||
8.5 1.346685591699e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268248e-11
|
8.5 1.346685591699e-07 1.335566667217e-07 2.399999986637e+01 1.218943044689e-02 2.986653165113e-07 -8.898264277299e-11
|
||||||
8.83333 3.634651795932e-08 3.602679113545e-08 2.399999996396e+01 7.477181955864e-03
|
8.83333 3.634651795932e-08 3.602678702572e-08 2.399999996391e+01 7.477181954098e-03
|
||||||
9.16667 9.688299811041e-09 9.597461159246e-09 2.399999999039e+01 4.798414843917e-03
|
9.16667 9.688299811041e-09 9.597459993551e-09 2.399999999035e+01 4.798414842273e-03
|
||||||
9.5 3.521245211305e-09 3.486098607351e-09 2.399999999651e+01 3.529705336616e-03
|
9.5 3.521245211305e-09 3.486099726033e-09 2.399999999646e+01 3.529705335038e-03
|
||||||
9.83333 5.266729327194e-09 5.215572366278e-09 2.399999999478e+01 3.350197792357e-03
|
9.83333 5.266729327194e-09 5.215573622272e-09 2.399999999473e+01 3.350197790833e-03
|
||||||
10.1667 1.826814043527e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03
|
10.1667 1.826814043527e-08 1.810189407769e-08 2.399999998184e+01 4.187174718005e-03
|
||||||
10.5 6.734157443551e-08 6.676539459886e-08 2.399999993322e+01 6.195634766519e-03
|
10.5 6.734157443551e-08 6.676538891465e-08 2.399999993318e+01 6.195634765137e-03
|
||||||
10.8333 2.402572726978e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03
|
10.8333 2.402572726978e-07 2.383277269947e-07 2.399999976161e+01 9.768547400295e-03
|
||||||
11.1667 8.242629303642e-07 8.180679126566e-07 2.399999918191e+01 1.557488011882e-02
|
11.1667 8.242629303642e-07 8.180678855293e-07 2.399999918186e+01 1.557488011750e-02
|
||||||
11.5 2.716856872536e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02
|
11.5 2.716856872536e-06 2.697812006066e-06 2.399999730210e+01 2.462240289775e-02
|
||||||
11.8333 8.598766108992e-06 8.542755015543e-06 2.399999145719e+01 3.834130428025e-02
|
11.8333 8.598766108992e-06 8.542754913983e-06 2.399999145713e+01 3.834130427899e-02
|
||||||
12.1667 2.611765409409e-05 2.596020332213e-05 2.399997403971e+01 5.868256892109e-02
|
12.1667 2.611765409409e-05 2.596020313789e-05 2.399997403965e+01 5.868256891991e-02
|
||||||
12.5 7.608821448518e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02
|
12.5 7.608821448518e-05 7.566556897109e-05 2.399992433424e+01 8.822180939102e-02
|
||||||
12.8333 2.124903883306e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01
|
12.8333 2.124903883306e-04 2.114081363477e-04 2.399978859161e+01 1.302549940488e-01
|
||||||
13.1667 5.685276981636e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01
|
13.1667 5.685276981636e-04 5.658869116205e-04 2.399943411275e+01 1.888677435751e-01
|
||||||
13.5 1.456485428304e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01
|
13.5 1.456485428304e-03 1.450352183710e-03 2.399854964736e+01 2.689553860813e-01
|
||||||
13.8333 3.570725868134e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01
|
13.8333 3.570725868134e-03 3.557184501303e-03 2.399644281489e+01 3.761678784761e-01
|
||||||
14.1667 8.372605104386e-03 8.344221152564e-03 2.399165577806e+01 5.167533414733e-01
|
14.1667 8.372605104386e-03 8.344221154090e-03 2.399165577803e+01 5.167533414725e-01
|
||||||
14.5 1.876649315304e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01
|
14.5 1.876649315304e-02 1.871009047534e-02 2.398128990844e+01 6.972776485195e-01
|
||||||
14.8333 4.018818935056e-02 4.008209924661e-02 2.395991789935e+01 9.242063091066e-01
|
14.8333 4.018818935056e-02 4.008209925142e-02 2.395991789933e+01 9.242063091055e-01
|
||||||
15.1667 8.218523045868e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00
|
15.1667 8.218523045868e-02 8.199665483520e-02 2.391800334335e+01 1.203349228726e+00
|
||||||
15.5 1.604251797218e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00
|
15.5 1.604251797218e-01 1.601089608972e-01 2.383989103682e+01 1.539188295216e+00
|
||||||
15.8333 2.987842293275e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00
|
15.8333 2.987842293275e-01 2.982848391849e-01 2.370171515801e+01 1.934130436523e+00
|
||||||
16.1667 5.307560799654e-01 5.300144684670e-01 2.346998552817e+01 2.387751903539e+00
|
16.1667 5.307560799654e-01 5.300144684729e-01 2.346998552817e+01 2.387751903536e+00
|
||||||
16.5 8.989923689127e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00
|
16.5 8.989923689127e-01 8.979578317854e-01 2.310204216430e+01 2.896119155483e+00
|
||||||
16.8333 1.451577886699e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00
|
16.8333 1.451577886699e+00 1.450222207360e+00 2.254977778823e+01 3.451283515299e+00
|
||||||
17.1667 2.233968006248e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00
|
17.1667 2.233968006248e+00 2.232295880183e+00 2.176770411504e+01 4.041046701768e+00
|
||||||
17.5 3.276605593426e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00
|
17.5 3.276605593426e+00 3.274654206834e+00 2.072534578821e+01 4.649079665426e+00
|
||||||
17.8333 4.580028375190e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00
|
17.8333 4.580028375190e+00 4.577852592607e+00 1.942214740254e+01 5.255447192237e+00
|
||||||
18.1667 6.101260771518e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00
|
18.1667 6.101260771518e+00 6.098908811286e+00 1.790109118428e+01 5.837547513116e+00
|
||||||
18.5 7.746551131291e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00
|
18.5 7.746551131291e+00 7.744044346473e+00 1.625595564982e+01 6.371424480902e+00
|
||||||
18.8333 9.375127720227e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00
|
18.8333 9.375127720227e+00 9.372459479205e+00 1.462754051805e+01 6.833356874070e+00
|
||||||
19.1667 1.081617087842e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00
|
19.1667 1.081617087842e+01 1.081332896014e+01 1.318667103814e+01 7.201583440730e+00
|
||||||
19.5 1.189712386893e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+00
|
19.5 1.189712386893e+01 1.189412326749e+01 1.210587673166e+01 7.457991576084e+00
|
||||||
19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00
|
19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377772e+00
|
||||||
-99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
-99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00
|
||||||
|
|||||||
@ -34,8 +34,8 @@ TRANSPORT
|
|||||||
-time_step 3600
|
-time_step 3600
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-lengths 0.1
|
-lengths 20*0.1
|
||||||
-dispersivities 0.015
|
-dispersivities 20*0.015
|
||||||
-stagnant 1 6.8e-6 0.3 0.1
|
-stagnant 1 6.8e-6 0.3 0.1
|
||||||
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
|
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
|
||||||
END
|
END
|
||||||
|
|||||||
@ -55,7 +55,7 @@ Initial solution 0.
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000
|
pH = 7.000
|
||||||
pe = 13.622 Equilibrium with O2(g)
|
pe = 13.618 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 191
|
Specific Conductance (µS/cm, 25°C) = 191
|
||||||
Density (g/cm³) = 0.99712
|
Density (g/cm³) = 0.99712
|
||||||
Volume (L) = 1.00302
|
Volume (L) = 1.00302
|
||||||
@ -83,7 +83,7 @@ Cl 1.000e-03
|
|||||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
||||||
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
|
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
||||||
Na 1.000e-03
|
Na 1.000e-03
|
||||||
@ -95,7 +95,7 @@ O(0) 5.110e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
Halite -7.61 -6.04 1.57 NaCl
|
Halite -7.61 -6.04 1.57 NaCl
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
@ -141,7 +141,7 @@ Initial solution 1.
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000
|
pH = 7.000
|
||||||
pe = 13.622 Equilibrium with O2(g)
|
pe = 13.618 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 141
|
Specific Conductance (µS/cm, 25°C) = 141
|
||||||
Density (g/cm³) = 0.99711
|
Density (g/cm³) = 0.99711
|
||||||
Volume (L) = 1.00301
|
Volume (L) = 1.00301
|
||||||
@ -166,7 +166,7 @@ Initial solution 1.
|
|||||||
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
K 1.000e-03
|
K 1.000e-03
|
||||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
@ -178,7 +178,7 @@ O(0) 5.111e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
|
|
||||||
@ -215,7 +215,7 @@ X 1.000e-03 mol
|
|||||||
Species Moles alents Fraction Gamma
|
Species Moles alents Fraction Gamma
|
||||||
|
|
||||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||||
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
|
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
|
||||||
|
|
||||||
-----------------------------Solution composition------------------------------
|
-----------------------------Solution composition------------------------------
|
||||||
|
|
||||||
@ -227,7 +227,7 @@ X 1.000e-03 mol
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000 Charge balance
|
pH = 7.000 Charge balance
|
||||||
pe = 13.622 Adjusted to redox equilibrium
|
pe = 13.618 Adjusted to redox equilibrium
|
||||||
Specific Conductance (µS/cm, 25°C) = 141
|
Specific Conductance (µS/cm, 25°C) = 141
|
||||||
Density (g/cm³) = 0.99711
|
Density (g/cm³) = 0.99711
|
||||||
Volume (L) = 1.00301
|
Volume (L) = 1.00301
|
||||||
@ -252,16 +252,16 @@ X 1.000e-03 mol
|
|||||||
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
K 1.000e-03
|
K 1.000e-03
|
||||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||||
N(-3) 0.000e+00
|
N(-3) 0.000e+00
|
||||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
|
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
|
||||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
|
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
|
||||||
N(0) 1.351e-19
|
N(0) 1.494e-19
|
||||||
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
|
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
|
||||||
N(3) 2.120e-16
|
N(3) 2.163e-16
|
||||||
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
|
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||||
O(0) 5.111e-04
|
O(0) 5.111e-04
|
||||||
@ -271,10 +271,10 @@ O(0) 5.111e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
N2(g) -15.99 -19.17 -3.18 N2
|
N2(g) -15.95 -19.13 -3.18 N2
|
||||||
NH3(g) -66.95 -65.16 1.80 NH3
|
NH3(g) -66.92 -65.12 1.80 NH3
|
||||||
O2(g) -0.70 -3.59 -2.89 O2
|
O2(g) -0.70 -3.59 -2.89 O2
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
@ -298,15 +298,12 @@ Reading input data for simulation 3.
|
|||||||
time_step 3600
|
time_step 3600
|
||||||
boundary_conditions flux flux
|
boundary_conditions flux flux
|
||||||
diffusion_coefficient 0.0
|
diffusion_coefficient 0.0
|
||||||
lengths 0.1
|
lengths 20*0.1
|
||||||
dispersivities 0.015
|
dispersivities 20*0.015
|
||||||
stagnant 1 6.8e-6 0.3 0.1
|
stagnant 1 6.8e-6 0.3 0.1
|
||||||
END
|
END
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
||||||
|
|
||||||
SOLUTION 0 # Original solution with KNO3 reenters
|
SOLUTION 0 # Original solution with KNO3 reenters
|
||||||
units mmol/l
|
units mmol/l
|
||||||
@ -339,7 +336,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|||||||
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
||||||
-end
|
-end
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -34,8 +34,8 @@ TRANSPORT
|
|||||||
-time_step 3600
|
-time_step 3600
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-lengths 0.1
|
-lengths 20*0.1
|
||||||
-dispersivities 0.015
|
-dispersivities 20*0.015
|
||||||
-stagnant 1 6.8e-6 0.3 0.1
|
-stagnant 1 6.8e-6 0.3 0.1
|
||||||
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
|
# 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im)
|
||||||
END
|
END
|
||||||
@ -228,8 +228,8 @@ TRANSPORT
|
|||||||
-time_step 3600
|
-time_step 3600
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-lengths 0.1
|
-lengths 20*0.1
|
||||||
-dispersivities 0.015
|
-dispersivities 20*0.015
|
||||||
-stagnant 5
|
-stagnant 5
|
||||||
END
|
END
|
||||||
SOLUTION 0 # Original solution reenters
|
SOLUTION 0 # Original solution reenters
|
||||||
|
|||||||
@ -55,7 +55,7 @@ Initial solution 0.
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000
|
pH = 7.000
|
||||||
pe = 13.622 Equilibrium with O2(g)
|
pe = 13.618 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 191
|
Specific Conductance (µS/cm, 25°C) = 191
|
||||||
Density (g/cm³) = 0.99712
|
Density (g/cm³) = 0.99712
|
||||||
Volume (L) = 1.00302
|
Volume (L) = 1.00302
|
||||||
@ -83,7 +83,7 @@ Cl 1.000e-03
|
|||||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
||||||
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
|
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
||||||
Na 1.000e-03
|
Na 1.000e-03
|
||||||
@ -95,7 +95,7 @@ O(0) 5.110e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
Halite -7.61 -6.04 1.57 NaCl
|
Halite -7.61 -6.04 1.57 NaCl
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
@ -141,7 +141,7 @@ Initial solution 1.
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000
|
pH = 7.000
|
||||||
pe = 13.622 Equilibrium with O2(g)
|
pe = 13.618 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 141
|
Specific Conductance (µS/cm, 25°C) = 141
|
||||||
Density (g/cm³) = 0.99711
|
Density (g/cm³) = 0.99711
|
||||||
Volume (L) = 1.00301
|
Volume (L) = 1.00301
|
||||||
@ -166,7 +166,7 @@ Initial solution 1.
|
|||||||
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
K 1.000e-03
|
K 1.000e-03
|
||||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
@ -178,7 +178,7 @@ O(0) 5.111e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
|
|
||||||
@ -215,7 +215,7 @@ X 1.000e-03 mol
|
|||||||
Species Moles alents Fraction Gamma
|
Species Moles alents Fraction Gamma
|
||||||
|
|
||||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||||
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
|
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
|
||||||
|
|
||||||
-----------------------------Solution composition------------------------------
|
-----------------------------Solution composition------------------------------
|
||||||
|
|
||||||
@ -227,7 +227,7 @@ X 1.000e-03 mol
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000 Charge balance
|
pH = 7.000 Charge balance
|
||||||
pe = 13.622 Adjusted to redox equilibrium
|
pe = 13.618 Adjusted to redox equilibrium
|
||||||
Specific Conductance (µS/cm, 25°C) = 141
|
Specific Conductance (µS/cm, 25°C) = 141
|
||||||
Density (g/cm³) = 0.99711
|
Density (g/cm³) = 0.99711
|
||||||
Volume (L) = 1.00301
|
Volume (L) = 1.00301
|
||||||
@ -252,16 +252,16 @@ X 1.000e-03 mol
|
|||||||
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
K 1.000e-03
|
K 1.000e-03
|
||||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||||
N(-3) 0.000e+00
|
N(-3) 0.000e+00
|
||||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
|
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
|
||||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
|
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
|
||||||
N(0) 1.351e-19
|
N(0) 1.494e-19
|
||||||
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
|
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
|
||||||
N(3) 2.120e-16
|
N(3) 2.163e-16
|
||||||
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
|
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||||
O(0) 5.111e-04
|
O(0) 5.111e-04
|
||||||
@ -271,10 +271,10 @@ O(0) 5.111e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
N2(g) -15.99 -19.17 -3.18 N2
|
N2(g) -15.95 -19.13 -3.18 N2
|
||||||
NH3(g) -66.95 -65.16 1.80 NH3
|
NH3(g) -66.92 -65.12 1.80 NH3
|
||||||
O2(g) -0.70 -3.59 -2.89 O2
|
O2(g) -0.70 -3.59 -2.89 O2
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
@ -298,15 +298,12 @@ Reading input data for simulation 3.
|
|||||||
time_step 3600
|
time_step 3600
|
||||||
boundary_conditions flux flux
|
boundary_conditions flux flux
|
||||||
diffusion_coefficient 0.0
|
diffusion_coefficient 0.0
|
||||||
lengths 0.1
|
lengths 20*0.1
|
||||||
dispersivities 0.015
|
dispersivities 20*0.015
|
||||||
stagnant 1 6.8e-6 0.3 0.1
|
stagnant 1 6.8e-6 0.3 0.1
|
||||||
END
|
END
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
||||||
|
|
||||||
SOLUTION 0 # Original solution with KNO3 reenters
|
SOLUTION 0 # Original solution with KNO3 reenters
|
||||||
units mmol/l
|
units mmol/l
|
||||||
@ -340,9 +337,8 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|||||||
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
|
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7
|
||||||
-end
|
-end
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
||||||
|
|
||||||
PRINT
|
PRINT
|
||||||
user_graph false
|
user_graph false
|
||||||
@ -819,15 +815,12 @@ Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
|||||||
time_step 3600
|
time_step 3600
|
||||||
boundary_conditions flux flux
|
boundary_conditions flux flux
|
||||||
diffusion_coefficient 0.0
|
diffusion_coefficient 0.0
|
||||||
lengths 0.1
|
lengths 20*0.1
|
||||||
dispersivities 0.015
|
dispersivities 20*0.015
|
||||||
stagnant 5
|
stagnant 5
|
||||||
END
|
END
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
||||||
|
|
||||||
SOLUTION 0 # Original solution reenters
|
SOLUTION 0 # Original solution reenters
|
||||||
units mmol/l
|
units mmol/l
|
||||||
@ -858,7 +851,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|||||||
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
|
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
|
||||||
-end
|
-end
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -55,8 +55,8 @@ TRANSPORT
|
|||||||
-time_step 3600
|
-time_step 3600
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-lengths 0.1
|
-lengths 20*0.1
|
||||||
-dispersivities 0.015
|
-dispersivities 20*0.015
|
||||||
-stagnant 1
|
-stagnant 1
|
||||||
END
|
END
|
||||||
SOLUTION 0 # Original solution reenters
|
SOLUTION 0 # Original solution reenters
|
||||||
|
|||||||
@ -55,7 +55,7 @@ Initial solution 0.
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000
|
pH = 7.000
|
||||||
pe = 13.622 Equilibrium with O2(g)
|
pe = 13.618 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 191
|
Specific Conductance (µS/cm, 25°C) = 191
|
||||||
Density (g/cm³) = 0.99712
|
Density (g/cm³) = 0.99712
|
||||||
Volume (L) = 1.00302
|
Volume (L) = 1.00302
|
||||||
@ -83,7 +83,7 @@ Cl 1.000e-03
|
|||||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
||||||
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
|
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
||||||
Na 1.000e-03
|
Na 1.000e-03
|
||||||
@ -95,7 +95,7 @@ O(0) 5.110e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
Halite -7.61 -6.04 1.57 NaCl
|
Halite -7.61 -6.04 1.57 NaCl
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
@ -141,7 +141,7 @@ Initial solution 1.
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000
|
pH = 7.000
|
||||||
pe = 13.622 Equilibrium with O2(g)
|
pe = 13.618 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 141
|
Specific Conductance (µS/cm, 25°C) = 141
|
||||||
Density (g/cm³) = 0.99711
|
Density (g/cm³) = 0.99711
|
||||||
Volume (L) = 1.00301
|
Volume (L) = 1.00301
|
||||||
@ -166,7 +166,7 @@ Initial solution 1.
|
|||||||
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
K 1.000e-03
|
K 1.000e-03
|
||||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
@ -178,7 +178,7 @@ O(0) 5.111e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
|
|
||||||
@ -215,7 +215,7 @@ X 1.000e-03 mol
|
|||||||
Species Moles alents Fraction Gamma
|
Species Moles alents Fraction Gamma
|
||||||
|
|
||||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||||
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
|
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
|
||||||
|
|
||||||
-----------------------------Solution composition------------------------------
|
-----------------------------Solution composition------------------------------
|
||||||
|
|
||||||
@ -227,7 +227,7 @@ X 1.000e-03 mol
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000 Charge balance
|
pH = 7.000 Charge balance
|
||||||
pe = 13.622 Adjusted to redox equilibrium
|
pe = 13.618 Adjusted to redox equilibrium
|
||||||
Specific Conductance (µS/cm, 25°C) = 141
|
Specific Conductance (µS/cm, 25°C) = 141
|
||||||
Density (g/cm³) = 0.99711
|
Density (g/cm³) = 0.99711
|
||||||
Volume (L) = 1.00301
|
Volume (L) = 1.00301
|
||||||
@ -252,16 +252,16 @@ X 1.000e-03 mol
|
|||||||
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
K 1.000e-03
|
K 1.000e-03
|
||||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||||
N(-3) 0.000e+00
|
N(-3) 0.000e+00
|
||||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
|
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
|
||||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
|
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
|
||||||
N(0) 1.351e-19
|
N(0) 1.494e-19
|
||||||
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
|
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
|
||||||
N(3) 2.120e-16
|
N(3) 2.163e-16
|
||||||
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
|
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||||
O(0) 5.111e-04
|
O(0) 5.111e-04
|
||||||
@ -271,10 +271,10 @@ O(0) 5.111e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
N2(g) -15.99 -19.17 -3.18 N2
|
N2(g) -15.95 -19.13 -3.18 N2
|
||||||
NH3(g) -66.95 -65.16 1.80 NH3
|
NH3(g) -66.92 -65.12 1.80 NH3
|
||||||
O2(g) -0.70 -3.59 -2.89 O2
|
O2(g) -0.70 -3.59 -2.89 O2
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
@ -418,15 +418,12 @@ Reading input data for simulation 3.
|
|||||||
time_step 3600
|
time_step 3600
|
||||||
boundary_conditions flux flux
|
boundary_conditions flux flux
|
||||||
diffusion_coefficient 0.0
|
diffusion_coefficient 0.0
|
||||||
lengths 0.1
|
lengths 20*0.1
|
||||||
dispersivities 0.015
|
dispersivities 20*0.015
|
||||||
stagnant 1
|
stagnant 1
|
||||||
END
|
END
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
||||||
|
|
||||||
SOLUTION 0 # Original solution reenters
|
SOLUTION 0 # Original solution reenters
|
||||||
units mmol/l
|
units mmol/l
|
||||||
@ -459,7 +456,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|||||||
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
||||||
-end
|
-end
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -155,8 +155,8 @@ TRANSPORT
|
|||||||
-time_step 3600
|
-time_step 3600
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-lengths 0.1
|
-lengths 20*0.1
|
||||||
-dispersivities 0.015
|
-dispersivities 20*0.015
|
||||||
-stagnant 5
|
-stagnant 5
|
||||||
END
|
END
|
||||||
SOLUTION 0 # Original solution reenters
|
SOLUTION 0 # Original solution reenters
|
||||||
|
|||||||
@ -55,7 +55,7 @@ Initial solution 0.
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000
|
pH = 7.000
|
||||||
pe = 13.622 Equilibrium with O2(g)
|
pe = 13.618 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 191
|
Specific Conductance (µS/cm, 25°C) = 191
|
||||||
Density (g/cm³) = 0.99712
|
Density (g/cm³) = 0.99712
|
||||||
Volume (L) = 1.00302
|
Volume (L) = 1.00302
|
||||||
@ -83,7 +83,7 @@ Cl 1.000e-03
|
|||||||
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08
|
||||||
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
|
HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50
|
||||||
Na 1.000e-03
|
Na 1.000e-03
|
||||||
@ -95,7 +95,7 @@ O(0) 5.110e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
Halite -7.61 -6.04 1.57 NaCl
|
Halite -7.61 -6.04 1.57 NaCl
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
@ -141,7 +141,7 @@ Initial solution 1.
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000
|
pH = 7.000
|
||||||
pe = 13.622 Equilibrium with O2(g)
|
pe = 13.618 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 141
|
Specific Conductance (µS/cm, 25°C) = 141
|
||||||
Density (g/cm³) = 0.99711
|
Density (g/cm³) = 0.99711
|
||||||
Volume (L) = 1.00301
|
Volume (L) = 1.00301
|
||||||
@ -166,7 +166,7 @@ Initial solution 1.
|
|||||||
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
K 1.000e-03
|
K 1.000e-03
|
||||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
@ -178,7 +178,7 @@ O(0) 5.111e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
|
|
||||||
@ -215,7 +215,7 @@ X 1.000e-03 mol
|
|||||||
Species Moles alents Fraction Gamma
|
Species Moles alents Fraction Gamma
|
||||||
|
|
||||||
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
KX 1.000e-03 1.000e-03 1.000e+00 -0.016
|
||||||
NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016
|
NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016
|
||||||
|
|
||||||
-----------------------------Solution composition------------------------------
|
-----------------------------Solution composition------------------------------
|
||||||
|
|
||||||
@ -227,7 +227,7 @@ X 1.000e-03 mol
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.000 Charge balance
|
pH = 7.000 Charge balance
|
||||||
pe = 13.622 Adjusted to redox equilibrium
|
pe = 13.618 Adjusted to redox equilibrium
|
||||||
Specific Conductance (µS/cm, 25°C) = 141
|
Specific Conductance (µS/cm, 25°C) = 141
|
||||||
Density (g/cm³) = 0.99711
|
Density (g/cm³) = 0.99711
|
||||||
Volume (L) = 1.00301
|
Volume (L) = 1.00301
|
||||||
@ -252,16 +252,16 @@ X 1.000e-03 mol
|
|||||||
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
K 1.000e-03
|
K 1.000e-03
|
||||||
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01
|
||||||
N(-3) 0.000e+00
|
N(-3) 0.000e+00
|
||||||
NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89
|
NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89
|
||||||
NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42
|
NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42
|
||||||
N(0) 1.351e-19
|
N(0) 1.494e-19
|
||||||
N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29
|
N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29
|
||||||
N(3) 2.120e-16
|
N(3) 2.163e-16
|
||||||
NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97
|
NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97
|
||||||
N(5) 1.000e-03
|
N(5) 1.000e-03
|
||||||
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49
|
||||||
O(0) 5.111e-04
|
O(0) 5.111e-04
|
||||||
@ -271,10 +271,10 @@ O(0) 5.111e-04
|
|||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
N2(g) -15.99 -19.17 -3.18 N2
|
N2(g) -15.95 -19.13 -3.18 N2
|
||||||
NH3(g) -66.95 -65.16 1.80 NH3
|
NH3(g) -66.92 -65.12 1.80 NH3
|
||||||
O2(g) -0.70 -3.59 -2.89 O2
|
O2(g) -0.70 -3.59 -2.89 O2
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
@ -738,15 +738,12 @@ Reading input data for simulation 3.
|
|||||||
time_step 3600
|
time_step 3600
|
||||||
boundary_conditions flux flux
|
boundary_conditions flux flux
|
||||||
diffusion_coefficient 0.0
|
diffusion_coefficient 0.0
|
||||||
lengths 0.1
|
lengths 20*0.1
|
||||||
dispersivities 0.015
|
dispersivities 20*0.015
|
||||||
stagnant 5
|
stagnant 5
|
||||||
END
|
END
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
||||||
|
|
||||||
SOLUTION 0 # Original solution reenters
|
SOLUTION 0 # Original solution reenters
|
||||||
units mmol/l
|
units mmol/l
|
||||||
@ -779,7 +776,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns...
|
|||||||
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
|
||||||
-end
|
-end
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns...
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -88,20 +88,20 @@ Initial solution 1. Brine
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 5.713
|
pH = 5.713
|
||||||
pe = 14.962 Equilibrium with O2(g)
|
pe = 14.957 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 242995
|
Specific Conductance (µS/cm, 25°C) = 243334
|
||||||
Density (g/cm³) = 1.21629
|
Density (g/cm³) = 1.21644
|
||||||
Volume (L) = 1.13700
|
Volume (L) = 1.13686
|
||||||
Viscosity (mPa s) = 1.95446
|
Viscosity (mPa s) = 1.95122
|
||||||
Activity of water = 0.785
|
Activity of water = 0.785
|
||||||
Ionic strength (mol/kgw) = 7.270e+00
|
Ionic strength (mol/kgw) = 7.267e+00
|
||||||
Mass of water (kg) = 1.000e+00
|
Mass of water (kg) = 1.000e+00
|
||||||
Total alkalinity (eq/kg) = 3.608e-03
|
Total alkalinity (eq/kg) = 3.607e-03
|
||||||
Total CO2 (mol/kg) = 3.960e-03
|
Total CO2 (mol/kg) = 3.960e-03
|
||||||
Temperature (°C) = 25.00
|
Temperature (°C) = 25.00
|
||||||
Electrical balance (eq) = -3.249e-13
|
Electrical balance (eq) = -1.687e-15
|
||||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||||
Iterations = 14
|
Iterations = 11
|
||||||
Total H = 1.110160e+02
|
Total H = 1.110160e+02
|
||||||
Total O = 5.553674e+01
|
Total O = 5.553674e+01
|
||||||
|
|
||||||
@ -111,86 +111,88 @@ Initial solution 1. Brine
|
|||||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||||
|
|
||||||
H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00
|
H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00
|
||||||
OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33
|
OH- 8.877e-09 4.101e-09 -8.052 -8.387 -0.335 6.33
|
||||||
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
|
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
|
||||||
As 2.500e-08
|
As 2.500e-08
|
||||||
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
|
H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
|
||||||
H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0)
|
H3AsO4 8.666e-12 4.619e-11 -11.062 -10.335 0.727 (0)
|
||||||
HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0)
|
HAsO4-2 8.529e-12 7.772e-09 -11.069 -8.109 2.960 (0)
|
||||||
AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0)
|
AsO4-3 2.782e-21 1.269e-14 -20.556 -13.896 6.659 (0)
|
||||||
C(-4) 0.000e+00
|
C(-4) 0.000e+00
|
||||||
CH4 0.000e+00 0.000e+00 -144.496 -143.769 0.727 35.46
|
CH4 0.000e+00 0.000e+00 -144.460 -143.734 0.727 35.46
|
||||||
C(4) 3.960e-03
|
C(4) 3.960e-03
|
||||||
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
|
MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
|
||||||
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
|
CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
|
||||||
CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43
|
CO2 3.528e-04 1.064e-03 -3.453 -2.973 0.480 34.43
|
||||||
HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32
|
HCO3- 3.317e-04 1.918e-04 -3.479 -3.717 -0.238 37.31
|
||||||
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
|
NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
|
||||||
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
|
CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
|
||||||
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
|
MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
|
||||||
CO3-2 4.143e-08 4.635e-09 -7.383 -8.334 -0.951 10.19
|
CO3-2 4.152e-08 4.646e-09 -7.382 -8.333 -0.951 10.19
|
||||||
(CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87
|
(CO2)2 3.902e-09 2.080e-08 -8.409 -7.682 0.727 68.87
|
||||||
Ca 4.655e-01
|
Ca 4.655e-01
|
||||||
Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79
|
Ca+2 4.625e-01 7.095e-01 -0.335 -0.149 0.186 -13.79
|
||||||
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
|
CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
|
||||||
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
|
CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08
|
||||||
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
|
CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60
|
||||||
CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 0.740 (0)
|
CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0)
|
||||||
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0)
|
CaOH+ 8.684e-09 4.771e-08 -8.061 -7.321 0.740 (0)
|
||||||
Cl 6.642e+00
|
Cl 6.642e+00
|
||||||
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
|
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
|
||||||
HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0)
|
HCl 2.243e-09 2.778e-06 -8.649 -5.556 3.093 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
|
H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61
|
||||||
Mg 1.609e-01
|
Mg 1.609e-01
|
||||||
Mg+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22
|
Mg+2 1.583e-01 5.202e-01 -0.800 -0.284 0.517 -17.22
|
||||||
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
|
MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01
|
||||||
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
|
MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
|
||||||
MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0)
|
Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
|
||||||
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
|
MgOH+ 1.223e-06 7.653e-07 -5.913 -6.116 -0.204 (0)
|
||||||
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
|
MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
|
||||||
Na 5.402e+00
|
Na 5.402e+00
|
||||||
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
|
Na+ 5.400e+00 1.072e+01 0.732 1.030 0.298 1.52
|
||||||
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
|
NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
|
||||||
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
|
NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73
|
||||||
O(0) 9.585e-05
|
Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
|
||||||
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
|
O(0) 9.591e-05
|
||||||
|
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
|
||||||
S(-2) 0.000e+00
|
S(-2) 0.000e+00
|
||||||
H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27
|
H2S 0.000e+00 0.000e+00 -140.852 -140.126 0.727 36.27
|
||||||
HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12
|
HS- 0.000e+00 0.000e+00 -141.019 -141.354 -0.335 23.12
|
||||||
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
|
S-2 0.000e+00 0.000e+00 -147.546 -148.559 -1.013 (0)
|
||||||
(H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09
|
(H2S)2 0.000e+00 0.000e+00 -282.256 -281.530 0.727 30.09
|
||||||
S(6) 4.725e-03
|
S(6) 4.725e-03
|
||||||
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
|
CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22
|
||||||
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
|
NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63
|
||||||
SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
|
SO4-2 8.970e-04 4.455e-05 -3.047 -4.351 -1.304 35.42
|
||||||
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
|
MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40
|
||||||
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
|
Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96
|
||||||
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0)
|
Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94
|
||||||
HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16
|
CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0)
|
||||||
|
HSO4- 1.527e-09 8.387e-09 -8.816 -8.076 0.740 42.16
|
||||||
|
|
||||||
------------------------------Saturation indices-------------------------------
|
------------------------------Saturation indices-------------------------------
|
||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
Anhydrite -0.74 -5.01 -4.28 CaSO4
|
Anhydrite -0.19 -4.50 -4.31 CaSO4
|
||||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
Aragonite -0.15 -8.48 -8.34 CaCO3
|
||||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||||
CH4(g) -140.97 -143.77 -2.80 CH4
|
CH4(g) -140.93 -143.73 -2.80 CH4
|
||||||
CO2(g) -1.51 -2.97 -1.47 CO2
|
CO2(g) -1.50 -2.97 -1.47 CO2
|
||||||
Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2
|
Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2
|
||||||
Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O
|
Epsomite -3.63 -5.37 -1.74 MgSO4:7H2O
|
||||||
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
|
Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
|
||||||
H2(g) -41.40 -44.50 -3.10 H2
|
H2(g) -41.39 -44.49 -3.10 H2
|
||||||
H2O(g) -1.61 -0.11 1.50 H2O
|
H2O(g) -1.61 -0.11 1.50 H2O
|
||||||
H2S(g) -139.68 -147.62 -7.94 H2S
|
H2S(g) -139.13 -147.07 -7.94 H2S
|
||||||
Halite 0.08 1.65 1.57 NaCl
|
Halite 0.08 1.65 1.57 NaCl
|
||||||
Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O
|
Hexahydrite -3.70 -5.27 -1.57 MgSO4:6H2O
|
||||||
Kieserite -4.09 -5.26 -1.16 MgSO4:H2O
|
Kieserite -3.58 -4.74 -1.16 MgSO4:H2O
|
||||||
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
|
Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
Sulfur -104.21 -99.33 4.88 S
|
Sulfur -103.67 -98.79 4.88 S
|
||||||
Thenardite -2.51 -2.81 -0.30 Na2SO4
|
Thenardite -2.94 -2.29 0.65 Na2SO4
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
For ideal gases, phi = 1.
|
For ideal gases, phi = 1.
|
||||||
@ -230,8 +232,8 @@ Using pure phase assemblage 1.
|
|||||||
Moles in assemblage
|
Moles in assemblage
|
||||||
Phase SI log IAP log K(T, P) Initial Final Delta
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
||||||
|
|
||||||
Calcite 0.00 -8.48 -8.48 1.000e-01 1.065e-01 6.536e-03
|
Calcite 0.00 -8.48 -8.48 1.000e-01 1.059e-01 5.898e-03
|
||||||
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
|
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -2.953e-03
|
||||||
|
|
||||||
-----------------------------Solution composition------------------------------
|
-----------------------------Solution composition------------------------------
|
||||||
|
|
||||||
@ -239,27 +241,27 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
|
|||||||
|
|
||||||
As 2.500e-08 2.500e-08
|
As 2.500e-08 2.500e-08
|
||||||
C 3.968e-03 3.968e-03
|
C 3.968e-03 3.968e-03
|
||||||
Ca 4.622e-01 4.622e-01
|
Ca 4.626e-01 4.626e-01
|
||||||
Cl 6.642e+00 6.642e+00
|
Cl 6.642e+00 6.642e+00
|
||||||
Mg 1.642e-01 1.642e-01
|
Mg 1.639e-01 1.639e-01
|
||||||
Na 5.402e+00 5.402e+00
|
Na 5.402e+00 5.402e+00
|
||||||
S 4.725e-03 4.725e-03
|
S 4.725e-03 4.725e-03
|
||||||
|
|
||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 5.720 Charge balance
|
pH = 5.720 Charge balance
|
||||||
pe = 14.955 Adjusted to redox equilibrium
|
pe = 14.950 Adjusted to redox equilibrium
|
||||||
Specific Conductance (µS/cm, 25°C) = 242932
|
Specific Conductance (µS/cm, 25°C) = 243276
|
||||||
Density (g/cm³) = 1.21626
|
Density (g/cm³) = 1.21641
|
||||||
Volume (L) = 1.13699
|
Volume (L) = 1.13685
|
||||||
Viscosity (mPa s) = 1.95495
|
Viscosity (mPa s) = 1.95167
|
||||||
Activity of water = 0.785
|
Activity of water = 0.785
|
||||||
Ionic strength (mol/kgw) = 7.270e+00
|
Ionic strength (mol/kgw) = 7.267e+00
|
||||||
Mass of water (kg) = 1.000e+00
|
Mass of water (kg) = 1.000e+00
|
||||||
Total alkalinity (eq/kg) = 3.625e-03
|
Total alkalinity (eq/kg) = 3.623e-03
|
||||||
Total CO2 (mol/kg) = 3.968e-03
|
Total CO2 (mol/kg) = 3.968e-03
|
||||||
Temperature (°C) = 25.00
|
Temperature (°C) = 25.00
|
||||||
Electrical balance (eq) = 3.117e-09
|
Electrical balance (eq) = 2.017e-09
|
||||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||||
Iterations = 2
|
Iterations = 2
|
||||||
Total H = 1.110160e+02
|
Total H = 1.110160e+02
|
||||||
@ -270,87 +272,89 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
|
|||||||
Log Log Log mole V
|
Log Log Log mole V
|
||||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||||
|
|
||||||
H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00
|
H+ 2.710e-06 1.904e-06 -5.567 -5.720 -0.153 0.00
|
||||||
OH- 9.023e-09 4.168e-09 -8.045 -8.380 -0.335 6.33
|
OH- 9.029e-09 4.171e-09 -8.044 -8.380 -0.335 6.33
|
||||||
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
|
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
|
||||||
As 2.500e-08
|
As 2.500e-08
|
||||||
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
|
H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
|
||||||
HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0)
|
HAsO4-2 8.675e-12 7.905e-09 -11.062 -8.102 2.960 (0)
|
||||||
H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0)
|
H3AsO4 8.520e-12 4.541e-11 -11.070 -10.343 0.727 (0)
|
||||||
AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0)
|
AsO4-3 2.878e-21 1.313e-14 -20.541 -13.882 6.659 (0)
|
||||||
C(-4) 0.000e+00
|
C(-4) 0.000e+00
|
||||||
CH4 0.000e+00 0.000e+00 -144.506 -143.780 0.727 35.46
|
CH4 0.000e+00 0.000e+00 -144.470 -143.744 0.727 35.46
|
||||||
C(4) 3.968e-03
|
C(4) 3.968e-03
|
||||||
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
|
MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
|
||||||
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
|
CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
|
||||||
CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43
|
CO2 3.448e-04 1.040e-03 -3.462 -2.983 0.480 34.43
|
||||||
HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32
|
HCO3- 3.297e-04 1.907e-04 -3.482 -3.720 -0.238 37.31
|
||||||
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
|
NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
|
||||||
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
|
CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
|
||||||
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
|
MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
|
||||||
CO3-2 4.181e-08 4.678e-09 -7.379 -8.330 -0.951 10.19
|
CO3-2 4.198e-08 4.697e-09 -7.377 -8.328 -0.951 10.19
|
||||||
(CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87
|
(CO2)2 3.727e-09 1.986e-08 -8.429 -7.702 0.727 68.87
|
||||||
Ca 4.622e-01
|
Ca 4.626e-01
|
||||||
Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79
|
Ca+2 4.596e-01 7.050e-01 -0.338 -0.152 0.186 -13.79
|
||||||
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
|
CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
|
||||||
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50
|
CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08
|
||||||
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
|
CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60
|
||||||
CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 0.740 (0)
|
CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0)
|
||||||
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0)
|
CaOH+ 8.776e-09 4.822e-08 -8.057 -7.317 0.740 (0)
|
||||||
Cl 6.642e+00
|
Cl 6.642e+00
|
||||||
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
|
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
|
||||||
HCl 2.202e-09 2.734e-06 -8.657 -5.563 3.094 (0)
|
HCl 2.205e-09 2.731e-06 -8.657 -5.564 3.093 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
|
H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61
|
||||||
Mg 1.642e-01
|
Mg 1.639e-01
|
||||||
Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22
|
Mg+2 1.613e-01 5.298e-01 -0.792 -0.276 0.517 -17.22
|
||||||
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
|
MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01
|
||||||
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
|
MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
|
||||||
MgOH+ 1.271e-06 7.954e-07 -5.896 -6.099 -0.204 (0)
|
Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
|
||||||
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
|
MgOH+ 1.267e-06 7.927e-07 -5.897 -6.101 -0.204 (0)
|
||||||
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
|
MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
|
||||||
Na 5.402e+00
|
Na 5.402e+00
|
||||||
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
|
Na+ 5.400e+00 1.072e+01 0.732 1.030 0.298 1.52
|
||||||
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
|
NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
|
||||||
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
|
NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73
|
||||||
O(0) 9.585e-05
|
Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
|
||||||
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
|
O(0) 9.591e-05
|
||||||
|
O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40
|
||||||
S(-2) 0.000e+00
|
S(-2) 0.000e+00
|
||||||
H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27
|
H2S 0.000e+00 0.000e+00 -140.866 -140.140 0.727 36.27
|
||||||
HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12
|
HS- 0.000e+00 0.000e+00 -141.026 -141.361 -0.335 23.12
|
||||||
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
|
S-2 0.000e+00 0.000e+00 -147.545 -148.559 -1.013 (0)
|
||||||
(H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09
|
(H2S)2 0.000e+00 0.000e+00 -282.284 -281.557 0.727 30.09
|
||||||
S(6) 4.725e-03
|
S(6) 4.725e-03
|
||||||
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
|
CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22
|
||||||
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50
|
NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63
|
||||||
SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
|
SO4-2 8.987e-04 4.464e-05 -3.046 -4.350 -1.304 35.42
|
||||||
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
|
MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40
|
||||||
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
|
Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96
|
||||||
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0)
|
Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94
|
||||||
HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16
|
CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0)
|
||||||
|
HSO4- 1.504e-09 8.262e-09 -8.823 -8.083 0.740 42.16
|
||||||
|
|
||||||
------------------------------Saturation indices-------------------------------
|
------------------------------Saturation indices-------------------------------
|
||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
Anhydrite -0.74 -5.02 -4.28 CaSO4
|
Anhydrite -0.19 -4.50 -4.31 CaSO4
|
||||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||||
CH4(g) -140.98 -143.78 -2.80 CH4
|
CH4(g) -140.94 -143.74 -2.80 CH4
|
||||||
CO2(g) -1.52 -2.98 -1.47 CO2
|
CO2(g) -1.51 -2.98 -1.47 CO2
|
||||||
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
|
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
|
||||||
Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O
|
Epsomite -3.63 -5.36 -1.74 MgSO4:7H2O
|
||||||
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O
|
Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O
|
||||||
H2(g) -41.40 -44.50 -3.10 H2
|
H2(g) -41.39 -44.49 -3.10 H2
|
||||||
H2O(g) -1.61 -0.11 1.50 H2O
|
H2O(g) -1.61 -0.11 1.50 H2O
|
||||||
H2S(g) -139.70 -147.63 -7.94 H2S
|
H2S(g) -139.15 -147.08 -7.94 H2S
|
||||||
Halite 0.08 1.65 1.57 NaCl
|
Halite 0.08 1.65 1.57 NaCl
|
||||||
Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O
|
Hexahydrite -3.69 -5.26 -1.57 MgSO4:6H2O
|
||||||
Kieserite -4.09 -5.25 -1.16 MgSO4:H2O
|
Kieserite -3.57 -4.73 -1.16 MgSO4:H2O
|
||||||
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
|
Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O
|
||||||
O2(g) -0.70 -3.59 -2.89 O2
|
O2(g) -0.70 -3.59 -2.89 O2
|
||||||
Sulfur -104.22 -99.34 4.88 S
|
Sulfur -103.68 -98.80 4.88 S
|
||||||
Thenardite -2.51 -2.81 -0.30 Na2SO4
|
Thenardite -2.94 -2.29 0.65 Na2SO4
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
For ideal gases, phi = 1.
|
For ideal gases, phi = 1.
|
||||||
@ -383,9 +387,9 @@ X 1.000e+00 mol
|
|||||||
Equiv- Equivalent Log
|
Equiv- Equivalent Log
|
||||||
Species Moles alents Fraction Gamma
|
Species Moles alents Fraction Gamma
|
||||||
|
|
||||||
NaX 9.010e-01 9.010e-01 9.010e-01 0.298
|
NaX 9.013e-01 9.013e-01 9.013e-01 0.298
|
||||||
CaX2 4.053e-02 8.105e-02 8.105e-02 0.186
|
CaX2 4.039e-02 8.078e-02 8.078e-02 0.186
|
||||||
MgX2 8.970e-03 1.794e-02 1.794e-02 0.517
|
MgX2 8.941e-03 1.788e-02 1.788e-02 0.517
|
||||||
|
|
||||||
------------------------------------------------------
|
------------------------------------------------------
|
||||||
Beginning of initial surface-composition calculations.
|
Beginning of initial surface-composition calculations.
|
||||||
@ -396,7 +400,7 @@ Surface 1.
|
|||||||
Diffuse Double Layer Surface-Complexation Model
|
Diffuse Double Layer Surface-Complexation Model
|
||||||
|
|
||||||
Surf
|
Surf
|
||||||
5.630e-02 Surface charge, eq
|
5.629e-02 Surface charge, eq
|
||||||
3.018e-01 sigma, C/m²
|
3.018e-01 sigma, C/m²
|
||||||
4.360e-02 psi, V
|
4.360e-02 psi, V
|
||||||
-1.697e+00 -F*psi/RT
|
-1.697e+00 -F*psi/RT
|
||||||
@ -411,11 +415,11 @@ Surf
|
|||||||
Species Moles Fraction Molality Molality
|
Species Moles Fraction Molality Molality
|
||||||
|
|
||||||
SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226
|
SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226
|
||||||
SurfOH 8.727e-03 0.125 8.727e-03 -2.059
|
SurfOH 8.733e-03 0.125 8.733e-03 -2.059
|
||||||
SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029
|
SurfHAsO4- 9.358e-04 0.013 9.358e-04 -3.029
|
||||||
SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150
|
SurfOHAsO4-3 7.091e-04 0.010 7.091e-04 -3.149
|
||||||
SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686
|
SurfH2AsO4 2.059e-04 0.003 2.059e-04 -3.686
|
||||||
SurfO- 2.938e-05 0.000 2.938e-05 -4.532
|
SurfO- 2.942e-05 0.000 2.942e-05 -4.531
|
||||||
|
|
||||||
------------------
|
------------------
|
||||||
End of simulation.
|
End of simulation.
|
||||||
@ -462,18 +466,18 @@ Initial solution 0. 20 x precipitation
|
|||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 4.600
|
pH = 4.600
|
||||||
pe = 16.022 Equilibrium with O2(g)
|
pe = 16.018 Equilibrium with O2(g)
|
||||||
Specific Conductance (µS/cm, 25°C) = 81
|
Specific Conductance (µS/cm, 25°C) = 81
|
||||||
Density (g/cm³) = 0.99708
|
Density (g/cm³) = 0.99708
|
||||||
Volume (L) = 1.00298
|
Volume (L) = 1.00298
|
||||||
Viscosity (mPa s) = 0.89050
|
Viscosity (mPa s) = 0.89049
|
||||||
Activity of water = 1.000
|
Activity of water = 1.000
|
||||||
Ionic strength (mol/kgw) = 1.036e-03
|
Ionic strength (mol/kgw) = 1.041e-03
|
||||||
Mass of water (kg) = 1.000e+00
|
Mass of water (kg) = 1.000e+00
|
||||||
Total alkalinity (eq/kg) = -2.630e-05
|
Total alkalinity (eq/kg) = -2.631e-05
|
||||||
Total CO2 (mol/kg) = 1.096e-05
|
Total CO2 (mol/kg) = 1.096e-05
|
||||||
Temperature (°C) = 25.00
|
Temperature (°C) = 25.00
|
||||||
Electrical balance (eq) = 1.978e-16
|
Electrical balance (eq) = 1.884e-16
|
||||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||||
Iterations = 9
|
Iterations = 9
|
||||||
Total H = 1.110125e+02
|
Total H = 1.110125e+02
|
||||||
@ -488,78 +492,80 @@ Initial solution 0. 20 x precipitation
|
|||||||
OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11
|
OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11
|
||||||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||||||
C(-4) 0.000e+00
|
C(-4) 0.000e+00
|
||||||
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46
|
CH4 0.000e+00 0.000e+00 -145.518 -145.518 0.000 35.46
|
||||||
C(4) 1.096e-05
|
C(4) 1.096e-05
|
||||||
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
|
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
|
||||||
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58
|
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58
|
||||||
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64
|
CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
|
||||||
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
|
MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
|
||||||
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
|
NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73
|
||||||
(CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87
|
(CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87
|
||||||
CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93
|
CO3-2 4.107e-13 3.558e-13 -12.386 -12.449 -0.062 -3.93
|
||||||
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
|
CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
|
||||||
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
|
MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
|
||||||
Ca 1.916e-04
|
Ca 1.916e-04
|
||||||
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14
|
Ca+2 1.872e-04 1.621e-04 -3.728 -3.790 -0.062 -18.14
|
||||||
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
|
CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
|
||||||
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
|
CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0)
|
||||||
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64
|
CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67
|
||||||
CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0)
|
CaOH+ 1.111e-12 1.071e-12 -11.954 -11.970 -0.016 (0)
|
||||||
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
|
CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60
|
||||||
Cl 1.337e-04
|
Cl 1.337e-04
|
||||||
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
|
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
|
||||||
HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0)
|
HCl 1.114e-09 1.116e-09 -8.953 -8.953 0.000 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61
|
||||||
Mg 3.580e-05
|
Mg 3.580e-05
|
||||||
Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82
|
Mg+2 3.426e-05 2.970e-05 -4.465 -4.527 -0.062 -21.82
|
||||||
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
|
MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
|
||||||
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
|
Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
|
||||||
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
|
MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48
|
||||||
MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0)
|
MgOH+ 4.448e-12 4.293e-12 -11.352 -11.367 -0.015 (0)
|
||||||
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
|
MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
|
||||||
Na 1.227e-04
|
Na 1.227e-04
|
||||||
Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48
|
Na+ 1.225e-04 1.181e-04 -3.912 -3.928 -0.016 -1.48
|
||||||
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
|
NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
|
||||||
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
|
NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73
|
||||||
|
Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96
|
||||||
O(0) 5.111e-04
|
O(0) 5.111e-04
|
||||||
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
|
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
|
||||||
S(-2) 0.000e+00
|
S(-2) 0.000e+00
|
||||||
H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27
|
H2S 0.000e+00 0.000e+00 -137.253 -137.253 0.000 36.27
|
||||||
HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60
|
HS- 0.000e+00 0.000e+00 -139.578 -139.594 -0.016 20.60
|
||||||
S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0)
|
S-2 0.000e+00 0.000e+00 -147.850 -147.912 -0.063 (0)
|
||||||
(H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09
|
(H2S)2 0.000e+00 0.000e+00 -275.783 -275.783 0.000 30.09
|
||||||
S(6) 2.351e-04
|
S(6) 2.351e-04
|
||||||
SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61
|
SO4-2 2.283e-04 1.977e-04 -3.641 -3.704 -0.063 14.53
|
||||||
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
|
CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22
|
||||||
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
|
MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40
|
||||||
HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28
|
HSO4- 5.007e-07 4.828e-07 -6.300 -6.316 -0.016 40.28
|
||||||
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
|
NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59
|
||||||
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
|
Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95
|
||||||
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
|
CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0)
|
||||||
|
Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96
|
||||||
|
|
||||||
------------------------------Saturation indices-------------------------------
|
------------------------------Saturation indices-------------------------------
|
||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
Anhydrite -3.22 -7.50 -4.28 CaSO4
|
Anhydrite -3.18 -7.49 -4.31 CaSO4
|
||||||
Aragonite -7.91 -16.24 -8.34 CaCO3
|
Aragonite -7.90 -16.24 -8.34 CaCO3
|
||||||
Calcite -7.76 -16.24 -8.48 CaCO3
|
Calcite -7.76 -16.24 -8.48 CaCO3
|
||||||
CH4(g) -142.75 -145.55 -2.80 CH4
|
CH4(g) -142.72 -145.52 -2.80 CH4
|
||||||
CO2(g) -3.50 -4.97 -1.47 CO2
|
CO2(g) -3.50 -4.97 -1.47 CO2
|
||||||
Dolomite -16.13 -33.22 -17.08 CaMg(CO3)2
|
Dolomite -16.13 -33.21 -17.08 CaMg(CO3)2
|
||||||
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O
|
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O
|
||||||
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
|
Gypsum -2.95 -7.49 -4.55 CaSO4:2H2O
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
H2S(g) -136.30 -144.23 -7.94 H2S
|
H2S(g) -136.26 -144.19 -7.94 H2S
|
||||||
Halite -9.39 -7.82 1.57 NaCl
|
Halite -9.39 -7.82 1.57 NaCl
|
||||||
Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O
|
Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O
|
||||||
Kieserite -7.07 -8.23 -1.16 MgSO4:H2O
|
Kieserite -7.07 -8.23 -1.16 MgSO4:H2O
|
||||||
Mirabilite -10.32 -11.56 -1.24 Na2SO4:10H2O
|
Mirabilite -10.85 -11.56 -0.71 Na2SO4:10H2O
|
||||||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||||||
Sulfur -100.93 -96.05 4.88 S
|
Sulfur -100.90 -96.02 4.88 S
|
||||||
Thenardite -11.26 -11.56 -0.30 Na2SO4
|
Thenardite -12.21 -11.56 0.65 Na2SO4
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
For ideal gases, phi = 1.
|
For ideal gases, phi = 1.
|
||||||
@ -578,122 +584,124 @@ Using pure phase assemblage 0.
|
|||||||
Moles in assemblage
|
Moles in assemblage
|
||||||
Phase SI log IAP log K(T, P) Initial Final Delta
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
||||||
|
|
||||||
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.032e-03
|
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.031e-03
|
||||||
Calcite 0.00 -8.48 -8.48 1.000e-01 9.974e-02 -2.569e-04
|
Calcite 0.00 -8.48 -8.48 1.000e-01 9.975e-02 -2.516e-04
|
||||||
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03
|
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.377e-03
|
||||||
|
|
||||||
-----------------------------Solution composition------------------------------
|
-----------------------------Solution composition------------------------------
|
||||||
|
|
||||||
Elements Molality Moles
|
Elements Molality Moles
|
||||||
|
|
||||||
C 7.051e-03 7.051e-03
|
C 7.049e-03 7.049e-03
|
||||||
Ca 1.824e-03 1.824e-03
|
Ca 1.821e-03 1.821e-03
|
||||||
Cl 1.337e-04 1.337e-04
|
Cl 1.337e-04 1.337e-04
|
||||||
Mg 1.411e-03 1.411e-03
|
Mg 1.413e-03 1.413e-03
|
||||||
Na 1.227e-04 1.227e-04
|
Na 1.227e-04 1.227e-04
|
||||||
S 2.351e-04 2.351e-04
|
S 2.351e-04 2.351e-04
|
||||||
|
|
||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.047 Charge balance
|
pH = 7.046 Charge balance
|
||||||
pe = 13.576 Adjusted to redox equilibrium
|
pe = 13.571 Adjusted to redox equilibrium
|
||||||
Specific Conductance (µS/cm, 25°C) = 602
|
Specific Conductance (µS/cm, 25°C) = 602
|
||||||
Density (g/cm³) = 0.99746
|
Density (g/cm³) = 0.99746
|
||||||
Volume (L) = 1.00305
|
Volume (L) = 1.00305
|
||||||
Viscosity (mPa s) = 0.89550
|
Viscosity (mPa s) = 0.89566
|
||||||
Activity of water = 1.000
|
Activity of water = 1.000
|
||||||
Ionic strength (mol/kgw) = 9.649e-03
|
Ionic strength (mol/kgw) = 9.663e-03
|
||||||
Mass of water (kg) = 9.999e-01
|
Mass of water (kg) = 9.999e-01
|
||||||
Total alkalinity (eq/kg) = 5.989e-03
|
Total alkalinity (eq/kg) = 5.987e-03
|
||||||
Total CO2 (mol/kg) = 7.051e-03
|
Total CO2 (mol/kg) = 7.049e-03
|
||||||
Temperature (°C) = 25.00
|
Temperature (°C) = 25.00
|
||||||
Electrical balance (eq) = 2.051e-15
|
Electrical balance (eq) = 1.893e-15
|
||||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||||
Iterations = 9
|
Iterations = 9
|
||||||
Total H = 1.110125e+02
|
Total H = 1.110125e+02
|
||||||
Total O = 5.552478e+01
|
Total O = 5.552477e+01
|
||||||
|
|
||||||
----------------------------Distribution of species----------------------------
|
----------------------------Distribution of species----------------------------
|
||||||
|
|
||||||
Log Log Log mole V
|
Log Log Log mole V
|
||||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||||
|
|
||||||
OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04
|
OH- 1.249e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04
|
||||||
H+ 9.823e-08 8.983e-08 -7.008 -7.047 -0.039 0.00
|
H+ 9.828e-08 8.987e-08 -7.008 -7.046 -0.039 0.00
|
||||||
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
|
||||||
C(-4) 0.000e+00
|
C(-4) 0.000e+00
|
||||||
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
|
CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
|
||||||
C(4) 7.051e-03
|
C(4) 7.049e-03
|
||||||
HCO3- 5.875e-03 5.326e-03 -2.231 -2.274 -0.043 24.65
|
HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
|
||||||
CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43
|
CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43
|
||||||
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53
|
MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
|
||||||
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69
|
CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
|
||||||
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
|
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
|
||||||
CO3-2 4.119e-06 2.780e-06 -5.385 -5.556 -0.171 -3.67
|
CO3-2 4.116e-06 2.778e-06 -5.386 -5.556 -0.171 -3.67
|
||||||
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
|
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
|
||||||
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73
|
NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73
|
||||||
(CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87
|
(CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87
|
||||||
Ca 1.824e-03
|
Ca 1.821e-03
|
||||||
Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93
|
Ca+2 1.768e-03 1.192e-03 -2.753 -2.924 -0.171 -17.93
|
||||||
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69
|
CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72
|
||||||
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50
|
CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
|
||||||
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
|
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
|
||||||
CaOH+ 2.435e-09 2.200e-09 -8.613 -8.658 -0.044 (0)
|
CaOH+ 2.437e-09 2.201e-09 -8.613 -8.657 -0.044 (0)
|
||||||
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0)
|
CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0)
|
||||||
Cl 1.337e-04
|
Cl 1.337e-04
|
||||||
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
|
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
|
||||||
HCl 3.698e-12 3.733e-12 -11.432 -11.428 0.004 (0)
|
HCl 3.699e-12 3.735e-12 -11.432 -11.428 0.004 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
|
H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
|
||||||
Mg 1.411e-03
|
Mg 1.413e-03
|
||||||
Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62
|
Mg+2 1.320e-03 8.958e-04 -2.879 -3.048 -0.168 -21.62
|
||||||
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53
|
MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53
|
||||||
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92
|
MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
|
||||||
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
|
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
|
||||||
MgOH+ 3.979e-08 3.617e-08 -7.400 -7.442 -0.041 (0)
|
MgOH+ 3.981e-08 3.618e-08 -7.400 -7.441 -0.041 (0)
|
||||||
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
|
Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
|
||||||
Na 1.227e-04
|
Na 1.227e-04
|
||||||
Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
|
Na+ 1.220e-04 1.104e-04 -3.914 -3.957 -0.044 -1.38
|
||||||
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73
|
NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73
|
||||||
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
|
NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98
|
||||||
|
Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96
|
||||||
O(0) 5.111e-04
|
O(0) 5.111e-04
|
||||||
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
|
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
|
||||||
S(-2) 0.000e+00
|
S(-2) 0.000e+00
|
||||||
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
|
HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
|
||||||
H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27
|
H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
|
||||||
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
|
S-2 0.000e+00 0.000e+00 -147.943 -148.115 -0.173 (0)
|
||||||
(H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09
|
(H2S)2 0.000e+00 0.000e+00 -285.976 -285.975 0.001 30.09
|
||||||
S(6) 2.351e-04
|
S(6) 2.351e-04
|
||||||
SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
|
SO4-2 1.852e-04 1.243e-04 -3.732 -3.905 -0.173 14.68
|
||||||
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92
|
MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40
|
||||||
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50
|
CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22
|
||||||
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
|
NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98
|
||||||
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
|
Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85
|
||||||
HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34
|
HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34
|
||||||
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0)
|
CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0)
|
||||||
|
Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96
|
||||||
|
|
||||||
------------------------------Saturation indices-------------------------------
|
------------------------------Saturation indices-------------------------------
|
||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
Anhydrite -2.56 -6.84 -4.28 CaSO4
|
Anhydrite -2.51 -6.83 -4.31 CaSO4
|
||||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||||
CH4(g) -140.75 -143.56 -2.80 CH4
|
CH4(g) -140.72 -143.52 -2.80 CH4
|
||||||
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
|
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
|
||||||
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
|
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
|
||||||
Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O
|
Epsomite -5.22 -6.95 -1.74 MgSO4:7H2O
|
||||||
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
|
Gypsum -2.28 -6.83 -4.55 CaSO4:2H2O
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
H2S(g) -141.40 -149.34 -7.94 H2S
|
H2S(g) -141.35 -149.29 -7.94 H2S
|
||||||
Halite -9.45 -7.88 1.57 NaCl
|
Halite -9.45 -7.88 1.57 NaCl
|
||||||
Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O
|
Hexahydrite -5.39 -6.95 -1.57 MgSO4:6H2O
|
||||||
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
|
Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
|
||||||
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
|
Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
|
||||||
O2(g) -0.70 -3.59 -2.89 O2
|
O2(g) -0.70 -3.59 -2.89 O2
|
||||||
Sulfur -106.03 -101.15 4.88 S
|
Sulfur -105.99 -101.11 4.88 S
|
||||||
Thenardite -11.53 -11.83 -0.30 Na2SO4
|
Thenardite -12.47 -11.82 0.65 Na2SO4
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
For ideal gases, phi = 1.
|
For ideal gases, phi = 1.
|
||||||
@ -941,16 +949,16 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
|
|||||||
Phase SI log IAP log K(T, P) Initial Final Delta
|
Phase SI log IAP log K(T, P) Initial Final Delta
|
||||||
|
|
||||||
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
|
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
|
||||||
Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 3.988e-07
|
Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 4.124e-07
|
||||||
|
|
||||||
------------------------------Surface composition------------------------------
|
------------------------------Surface composition------------------------------
|
||||||
|
|
||||||
Diffuse Double Layer Surface-Complexation Model
|
Diffuse Double Layer Surface-Complexation Model
|
||||||
|
|
||||||
Surf
|
Surf
|
||||||
2.452e-03 Surface charge, eq
|
2.454e-03 Surface charge, eq
|
||||||
1.314e-02 sigma, C/m²
|
1.315e-02 sigma, C/m²
|
||||||
5.022e-02 psi, V
|
5.023e-02 psi, V
|
||||||
-1.955e+00 -F*psi/RT
|
-1.955e+00 -F*psi/RT
|
||||||
1.416e-01 exp(-F*psi/RT)
|
1.416e-01 exp(-F*psi/RT)
|
||||||
6.000e+02 specific area, m²/g
|
6.000e+02 specific area, m²/g
|
||||||
@ -962,12 +970,12 @@ Surf
|
|||||||
Mole Log
|
Mole Log
|
||||||
Species Moles Fraction Molality Molality
|
Species Moles Fraction Molality Molality
|
||||||
|
|
||||||
SurfOH 5.085e-02 0.726 5.086e-02 -1.294
|
SurfOH 5.085e-02 0.726 5.085e-02 -1.294
|
||||||
SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899
|
SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899
|
||||||
SurfO- 4.692e-03 0.067 4.693e-03 -2.329
|
SurfO- 4.691e-03 0.067 4.691e-03 -2.329
|
||||||
SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738
|
SurfOHAsO4-3 1.827e-03 0.026 1.827e-03 -2.738
|
||||||
SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598
|
SurfHAsO4- 2.523e-06 0.000 2.523e-06 -5.598
|
||||||
SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694
|
SurfH2AsO4 2.027e-08 0.000 2.027e-08 -7.693
|
||||||
|
|
||||||
-----------------------------Exchange composition------------------------------
|
-----------------------------Exchange composition------------------------------
|
||||||
|
|
||||||
@ -976,37 +984,37 @@ X 1.000e+00 mol
|
|||||||
Equiv- Equivalent Log
|
Equiv- Equivalent Log
|
||||||
Species Moles alents Fraction Gamma
|
Species Moles alents Fraction Gamma
|
||||||
|
|
||||||
CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171
|
CaX2 3.366e-01 6.733e-01 6.733e-01 -0.171
|
||||||
MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168
|
MgX2 1.629e-01 3.258e-01 3.258e-01 -0.168
|
||||||
NaX 9.536e-04 9.536e-04 9.536e-04 -0.043
|
NaX 9.540e-04 9.540e-04 9.540e-04 -0.043
|
||||||
|
|
||||||
-----------------------------Solution composition------------------------------
|
-----------------------------Solution composition------------------------------
|
||||||
|
|
||||||
Elements Molality Moles
|
Elements Molality Moles
|
||||||
|
|
||||||
As 1.837e-10 1.837e-10
|
As 1.838e-10 1.838e-10
|
||||||
C 7.050e-03 7.050e-03
|
C 7.048e-03 7.048e-03
|
||||||
Ca 1.803e-03 1.803e-03
|
Ca 1.799e-03 1.799e-03
|
||||||
Cl 1.337e-04 1.337e-04
|
Cl 1.337e-04 1.337e-04
|
||||||
Mg 1.431e-03 1.431e-03
|
Mg 1.434e-03 1.434e-03
|
||||||
Na 1.227e-04 1.227e-04
|
Na 1.227e-04 1.227e-04
|
||||||
S 2.351e-04 2.351e-04
|
S 2.351e-04 2.351e-04
|
||||||
|
|
||||||
----------------------------Description of solution----------------------------
|
----------------------------Description of solution----------------------------
|
||||||
|
|
||||||
pH = 7.046 Charge balance
|
pH = 7.046 Charge balance
|
||||||
pe = 13.576 Adjusted to redox equilibrium
|
pe = 13.572 Adjusted to redox equilibrium
|
||||||
Specific Conductance (µS/cm, 25°C) = 602
|
Specific Conductance (µS/cm, 25°C) = 601
|
||||||
Density (g/cm³) = 0.99746
|
Density (g/cm³) = 0.99746
|
||||||
Volume (L) = 1.00305
|
Volume (L) = 1.00305
|
||||||
Viscosity (mPa s) = 0.89550
|
Viscosity (mPa s) = 0.89566
|
||||||
Activity of water = 1.000
|
Activity of water = 1.000
|
||||||
Ionic strength (mol/kgw) = 9.645e-03
|
Ionic strength (mol/kgw) = 9.659e-03
|
||||||
Mass of water (kg) = 9.999e-01
|
Mass of water (kg) = 9.999e-01
|
||||||
Total alkalinity (eq/kg) = 5.987e-03
|
Total alkalinity (eq/kg) = 5.985e-03
|
||||||
Total CO2 (mol/kg) = 7.050e-03
|
Total CO2 (mol/kg) = 7.048e-03
|
||||||
Temperature (°C) = 25.00
|
Temperature (°C) = 25.00
|
||||||
Electrical balance (eq) = 7.167e-09
|
Electrical balance (eq) = 7.192e-09
|
||||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||||
Iterations = 11
|
Iterations = 11
|
||||||
Total H = 1.110125e+02
|
Total H = 1.110125e+02
|
||||||
@ -1018,86 +1026,88 @@ X 1.000e+00 mol
|
|||||||
Species Molality Activity Molality Activity Gamma cm³/mol
|
Species Molality Activity Molality Activity Gamma cm³/mol
|
||||||
|
|
||||||
OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04
|
OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04
|
||||||
H+ 9.833e-08 8.993e-08 -7.007 -7.046 -0.039 0.00
|
H+ 9.838e-08 8.997e-08 -7.007 -7.046 -0.039 0.00
|
||||||
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
|
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
|
||||||
As 1.837e-10
|
As 1.838e-10
|
||||||
HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0)
|
HAsO4-2 1.145e-10 7.627e-11 -9.941 -10.118 -0.177 (0)
|
||||||
H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0)
|
H2AsO4- 6.927e-11 6.258e-11 -10.159 -10.204 -0.044 (0)
|
||||||
AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0)
|
AsO4-3 6.694e-15 2.681e-15 -14.174 -14.572 -0.397 (0)
|
||||||
H3AsO4 9.752e-16 9.773e-16 -15.011 -15.010 0.001 (0)
|
H3AsO4 9.762e-16 9.783e-16 -15.010 -15.010 0.001 (0)
|
||||||
C(-4) 0.000e+00
|
C(-4) 0.000e+00
|
||||||
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
|
CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46
|
||||||
C(4) 7.050e-03
|
C(4) 7.048e-03
|
||||||
HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
|
HCO3- 5.871e-03 5.322e-03 -2.231 -2.274 -0.043 24.65
|
||||||
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43
|
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43
|
||||||
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53
|
MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
|
||||||
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
|
CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
|
||||||
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
|
CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60
|
||||||
CO3-2 4.113e-06 2.776e-06 -5.386 -5.557 -0.171 -3.67
|
CO3-2 4.110e-06 2.774e-06 -5.386 -5.557 -0.171 -3.67
|
||||||
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
|
MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
|
||||||
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
|
NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73
|
||||||
(CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87
|
(CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87
|
||||||
Ca 1.803e-03
|
Ca 1.799e-03
|
||||||
Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93
|
Ca+2 1.747e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93
|
||||||
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
|
CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72
|
||||||
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
|
CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
|
||||||
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
|
CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60
|
||||||
CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0)
|
CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0)
|
||||||
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0)
|
CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -0.044 (0)
|
||||||
Cl 1.337e-04
|
Cl 1.337e-04
|
||||||
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
|
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
|
||||||
HCl 3.702e-12 3.737e-12 -11.432 -11.427 0.004 (0)
|
HCl 3.703e-12 3.739e-12 -11.431 -11.427 0.004 (0)
|
||||||
H(0) 0.000e+00
|
H(0) 0.000e+00
|
||||||
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
|
H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61
|
||||||
Mg 1.431e-03
|
Mg 1.434e-03
|
||||||
Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62
|
Mg+2 1.339e-03 9.091e-04 -2.873 -3.041 -0.168 -21.62
|
||||||
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53
|
MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53
|
||||||
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
|
MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
|
||||||
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
|
MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09
|
||||||
MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0)
|
MgOH+ 4.035e-08 3.668e-08 -7.394 -7.436 -0.041 (0)
|
||||||
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
|
Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
|
||||||
Na 1.227e-04
|
Na 1.227e-04
|
||||||
Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
|
Na+ 1.221e-04 1.104e-04 -3.913 -3.957 -0.043 -1.38
|
||||||
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
|
NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73
|
||||||
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
|
NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98
|
||||||
|
Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96
|
||||||
O(0) 5.111e-04
|
O(0) 5.111e-04
|
||||||
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
|
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
|
||||||
S(-2) 0.000e+00
|
S(-2) 0.000e+00
|
||||||
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
|
HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67
|
||||||
H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27
|
H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27
|
||||||
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
|
S-2 0.000e+00 0.000e+00 -147.943 -148.116 -0.173 (0)
|
||||||
(H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09
|
(H2S)2 0.000e+00 0.000e+00 -285.975 -285.974 0.001 30.09
|
||||||
S(6) 2.351e-04
|
S(6) 2.351e-04
|
||||||
SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
|
SO4-2 1.851e-04 1.243e-04 -3.733 -3.906 -0.173 14.68
|
||||||
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
|
MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40
|
||||||
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
|
CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22
|
||||||
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
|
NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98
|
||||||
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
|
Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85
|
||||||
HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34
|
HSO4- 1.203e-09 1.087e-09 -8.920 -8.964 -0.044 40.34
|
||||||
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0)
|
CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -0.044 (0)
|
||||||
|
Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96
|
||||||
|
|
||||||
------------------------------Saturation indices-------------------------------
|
------------------------------Saturation indices-------------------------------
|
||||||
|
|
||||||
Phase SI** log IAP log K(298 K, 1 atm)
|
Phase SI** log IAP log K(298 K, 1 atm)
|
||||||
|
|
||||||
Anhydrite -2.57 -6.84 -4.28 CaSO4
|
Anhydrite -2.52 -6.83 -4.31 CaSO4
|
||||||
Aragonite -0.15 -8.49 -8.34 CaCO3
|
Aragonite -0.15 -8.49 -8.34 CaCO3
|
||||||
Calcite -0.01 -8.49 -8.48 CaCO3
|
Calcite -0.01 -8.49 -8.48 CaCO3
|
||||||
CH4(g) -140.75 -143.55 -2.80 CH4
|
CH4(g) -140.72 -143.52 -2.80 CH4
|
||||||
CO2(g) -1.50 -2.97 -1.47 CO2
|
CO2(g) -1.50 -2.97 -1.47 CO2
|
||||||
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
|
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
|
||||||
Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O
|
Epsomite -5.21 -6.95 -1.74 MgSO4:7H2O
|
||||||
Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O
|
Gypsum -2.29 -6.83 -4.55 CaSO4:2H2O
|
||||||
H2(g) -41.29 -44.39 -3.10 H2
|
H2(g) -41.28 -44.39 -3.10 H2
|
||||||
H2O(g) -1.50 -0.00 1.50 H2O
|
H2O(g) -1.50 -0.00 1.50 H2O
|
||||||
H2S(g) -141.40 -149.34 -7.94 H2S
|
H2S(g) -141.35 -149.29 -7.94 H2S
|
||||||
Halite -9.45 -7.88 1.57 NaCl
|
Halite -9.45 -7.88 1.57 NaCl
|
||||||
Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O
|
Hexahydrite -5.38 -6.95 -1.57 MgSO4:6H2O
|
||||||
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
|
Kieserite -5.79 -6.95 -1.16 MgSO4:H2O
|
||||||
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
|
Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O
|
||||||
O2(g) -0.70 -3.59 -2.89 O2
|
O2(g) -0.70 -3.59 -2.89 O2
|
||||||
Sulfur -106.03 -101.15 4.88 S
|
Sulfur -105.99 -101.11 4.88 S
|
||||||
Thenardite -11.53 -11.83 -0.30 Na2SO4
|
Thenardite -12.47 -11.82 0.65 Na2SO4
|
||||||
|
|
||||||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||||||
For ideal gases, phi = 1.
|
For ideal gases, phi = 1.
|
||||||
|
|||||||
@ -1,202 +1,202 @@
|
|||||||
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
|
step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
|
||||||
1 4.6224e-01 1.6417e-01 5.4020e+00 2.5000e-02 5.7200e+00 0.0000e+00
|
1 4.6256e-01 1.6385e-01 5.4020e+00 2.5000e-02 5.7204e+00 0.0000e+00
|
||||||
1 3.4012e-04 2.8376e-04 9.8893e-02 6.9061e-04 7.1604e+00 1.8502e+00
|
1 3.3952e-04 2.8361e-04 9.8901e-02 6.9283e-04 7.1612e+00 1.8508e+00
|
||||||
2 2.8798e-05 2.0914e-05 2.4017e-02 7.7563e-02 8.6169e+00 1.8501e+00
|
2 2.8743e-05 2.0924e-05 2.4018e-02 7.7786e-02 8.6174e+00 1.8507e+00
|
||||||
3 1.4730e-05 9.6045e-06 1.4376e-02 6.0687e-01 9.1600e+00 1.8495e+00
|
3 1.4707e-05 9.6112e-06 1.4378e-02 6.0780e-01 9.1603e+00 1.8501e+00
|
||||||
4 1.2797e-05 8.0657e-06 1.2262e-02 1.0664e+00 9.3111e+00 1.8485e+00
|
4 1.2777e-05 8.0708e-06 1.2262e-02 1.0679e+00 9.3114e+00 1.8491e+00
|
||||||
5 1.2388e-05 7.7402e-06 1.1473e-02 1.2555e+00 9.3547e+00 1.8472e+00
|
5 1.2370e-05 7.7447e-06 1.1473e-02 1.2573e+00 9.3550e+00 1.8478e+00
|
||||||
6 1.2412e-05 7.7568e-06 1.1090e-02 1.2842e+00 9.3600e+00 1.8459e+00
|
6 1.2393e-05 7.7613e-06 1.1090e-02 1.2861e+00 9.3603e+00 1.8465e+00
|
||||||
7 1.2606e-05 7.9080e-06 1.0866e-02 1.2413e+00 9.3499e+00 1.8447e+00
|
7 1.2586e-05 7.9125e-06 1.0865e-02 1.2432e+00 9.3502e+00 1.8453e+00
|
||||||
8 1.2879e-05 8.1219e-06 1.0710e-02 1.1714e+00 9.3334e+00 1.8435e+00
|
8 1.2858e-05 8.1266e-06 1.0710e-02 1.1733e+00 9.3338e+00 1.8441e+00
|
||||||
9 1.3195e-05 8.3693e-06 1.0588e-02 1.0944e+00 9.3143e+00 1.8424e+00
|
9 1.3173e-05 8.3742e-06 1.0588e-02 1.0961e+00 9.3147e+00 1.8430e+00
|
||||||
10 1.3537e-05 8.6376e-06 1.0483e-02 1.0181e+00 9.2942e+00 1.8414e+00
|
10 1.3514e-05 8.6428e-06 1.0483e-02 1.0197e+00 9.2945e+00 1.8420e+00
|
||||||
11 1.3899e-05 8.9215e-06 1.0388e-02 9.4559e-01 9.2738e+00 1.8405e+00
|
11 1.3875e-05 8.9269e-06 1.0388e-02 9.4708e-01 9.2741e+00 1.8410e+00
|
||||||
12 1.4278e-05 9.2189e-06 1.0300e-02 8.7770e-01 9.2533e+00 1.8396e+00
|
12 1.4253e-05 9.2246e-06 1.0300e-02 8.7909e-01 9.2537e+00 1.8402e+00
|
||||||
13 1.4674e-05 9.5292e-06 1.0218e-02 8.1456e-01 9.2330e+00 1.8388e+00
|
13 1.4647e-05 9.5351e-06 1.0217e-02 8.1586e-01 9.2333e+00 1.8393e+00
|
||||||
14 1.5086e-05 9.8526e-06 1.0139e-02 7.5594e-01 9.2127e+00 1.8380e+00
|
14 1.5058e-05 9.8588e-06 1.0139e-02 7.5715e-01 9.2130e+00 1.8386e+00
|
||||||
15 1.5516e-05 1.0190e-05 1.0065e-02 7.0154e-01 9.1925e+00 1.8373e+00
|
15 1.5486e-05 1.0196e-05 1.0064e-02 7.0268e-01 9.1929e+00 1.8379e+00
|
||||||
16 1.5964e-05 1.0541e-05 9.9941e-03 6.5104e-01 9.1725e+00 1.8367e+00
|
16 1.5933e-05 1.0548e-05 9.9931e-03 6.5211e-01 9.1728e+00 1.8372e+00
|
||||||
17 1.6431e-05 1.0908e-05 9.9263e-03 6.0413e-01 9.1525e+00 1.8361e+00
|
17 1.6399e-05 1.0915e-05 9.9253e-03 6.0514e-01 9.1528e+00 1.8366e+00
|
||||||
18 1.6919e-05 1.1291e-05 9.8615e-03 5.6054e-01 9.1325e+00 1.8355e+00
|
18 1.6885e-05 1.1298e-05 9.8605e-03 5.6148e-01 9.1329e+00 1.8361e+00
|
||||||
19 1.7429e-05 1.1691e-05 9.7994e-03 5.2000e-01 9.1127e+00 1.8350e+00
|
19 1.7394e-05 1.1698e-05 9.7984e-03 5.2089e-01 9.1130e+00 1.8355e+00
|
||||||
20 1.7963e-05 1.2109e-05 9.7399e-03 4.8229e-01 9.0928e+00 1.8345e+00
|
20 1.7925e-05 1.2117e-05 9.7388e-03 4.8313e-01 9.0931e+00 1.8351e+00
|
||||||
21 1.8521e-05 1.2547e-05 9.6827e-03 4.4720e-01 9.0729e+00 1.8340e+00
|
21 1.8482e-05 1.2555e-05 9.6816e-03 4.4798e-01 9.0733e+00 1.8346e+00
|
||||||
22 1.9106e-05 1.3006e-05 9.6278e-03 4.1452e-01 9.0531e+00 1.8336e+00
|
22 1.9064e-05 1.3014e-05 9.6267e-03 4.1527e-01 9.0534e+00 1.8342e+00
|
||||||
23 1.9719e-05 1.3487e-05 9.5749e-03 3.8410e-01 9.0332e+00 1.8332e+00
|
23 1.9675e-05 1.3496e-05 9.5738e-03 3.8480e-01 9.0336e+00 1.8338e+00
|
||||||
24 2.0362e-05 1.3991e-05 9.5240e-03 3.5576e-01 9.0133e+00 1.8329e+00
|
24 2.0316e-05 1.4000e-05 9.5229e-03 3.5643e-01 9.0137e+00 1.8335e+00
|
||||||
25 2.1037e-05 1.4521e-05 9.4749e-03 3.2937e-01 8.9934e+00 1.8326e+00
|
25 2.0988e-05 1.4530e-05 9.4738e-03 3.3000e-01 8.9937e+00 1.8331e+00
|
||||||
26 2.1746e-05 1.5077e-05 9.4275e-03 3.0479e-01 8.9733e+00 1.8323e+00
|
26 2.1695e-05 1.5086e-05 9.4263e-03 3.0538e-01 8.9737e+00 1.8328e+00
|
||||||
27 2.2492e-05 1.5662e-05 9.3817e-03 2.8190e-01 8.9533e+00 1.8320e+00
|
27 2.2438e-05 1.5671e-05 9.3805e-03 2.8245e-01 8.9536e+00 1.8325e+00
|
||||||
28 2.3276e-05 1.6277e-05 9.3374e-03 2.6057e-01 8.9331e+00 1.8317e+00
|
28 2.3219e-05 1.6287e-05 9.3362e-03 2.6110e-01 8.9335e+00 1.8323e+00
|
||||||
29 2.4102e-05 1.6925e-05 9.2944e-03 2.4072e-01 8.9128e+00 1.8315e+00
|
29 2.4042e-05 1.6935e-05 9.2932e-03 2.4122e-01 8.9132e+00 1.8320e+00
|
||||||
30 2.4972e-05 1.7607e-05 9.2528e-03 2.2224e-01 8.8925e+00 1.8313e+00
|
30 2.4909e-05 1.7617e-05 9.2515e-03 2.2270e-01 8.8929e+00 1.8318e+00
|
||||||
31 2.5890e-05 1.8327e-05 9.2123e-03 2.0503e-01 8.8720e+00 1.8310e+00
|
31 2.5823e-05 1.8337e-05 9.2111e-03 2.0548e-01 8.8724e+00 1.8316e+00
|
||||||
32 2.6858e-05 1.9087e-05 9.1730e-03 1.8903e-01 8.8514e+00 1.8309e+00
|
32 2.6788e-05 1.9097e-05 9.1717e-03 1.8944e-01 8.8518e+00 1.8314e+00
|
||||||
33 2.7881e-05 1.9889e-05 9.1347e-03 1.7414e-01 8.8307e+00 1.8307e+00
|
33 2.7806e-05 1.9900e-05 9.1334e-03 1.7453e-01 8.8311e+00 1.8312e+00
|
||||||
34 2.8963e-05 2.0738e-05 9.0973e-03 1.6030e-01 8.8098e+00 1.8305e+00
|
34 2.8884e-05 2.0748e-05 9.0961e-03 1.6067e-01 8.8102e+00 1.8311e+00
|
||||||
35 3.0107e-05 2.1635e-05 9.0608e-03 1.4744e-01 8.7887e+00 1.8304e+00
|
35 3.0023e-05 2.1645e-05 9.0596e-03 1.4779e-01 8.7892e+00 1.8309e+00
|
||||||
36 3.1318e-05 2.2585e-05 9.0251e-03 1.3549e-01 8.7675e+00 1.8302e+00
|
36 3.1229e-05 2.2595e-05 9.0239e-03 1.3582e-01 8.7680e+00 1.8308e+00
|
||||||
37 3.2602e-05 2.3592e-05 8.9902e-03 1.2440e-01 8.7461e+00 1.8301e+00
|
37 3.2508e-05 2.3602e-05 8.9890e-03 1.2471e-01 8.7466e+00 1.8307e+00
|
||||||
38 3.3964e-05 2.4659e-05 8.9558e-03 1.1412e-01 8.7246e+00 1.8300e+00
|
38 3.3864e-05 2.4669e-05 8.9546e-03 1.1441e-01 8.7251e+00 1.8306e+00
|
||||||
39 3.5409e-05 2.5793e-05 8.9221e-03 1.0458e-01 8.7028e+00 1.8299e+00
|
39 3.5303e-05 2.5803e-05 8.9209e-03 1.0485e-01 8.7033e+00 1.8305e+00
|
||||||
40 3.6945e-05 2.6997e-05 8.8888e-03 9.5744e-02 8.6808e+00 1.8298e+00
|
40 3.6832e-05 2.7006e-05 8.8876e-03 9.6002e-02 8.6813e+00 1.8304e+00
|
||||||
41 3.8578e-05 2.8278e-05 8.8559e-03 8.7564e-02 8.6586e+00 1.8297e+00
|
41 3.8458e-05 2.8287e-05 8.8547e-03 8.7806e-02 8.6592e+00 1.8303e+00
|
||||||
42 4.0316e-05 2.9641e-05 8.8234e-03 7.9998e-02 8.6362e+00 1.8296e+00
|
42 4.0188e-05 2.9649e-05 8.8222e-03 8.0224e-02 8.6368e+00 1.8302e+00
|
||||||
43 4.2168e-05 3.1093e-05 8.7911e-03 7.3004e-02 8.6136e+00 1.8296e+00
|
43 4.2032e-05 3.1101e-05 8.7899e-03 7.3217e-02 8.6141e+00 1.8301e+00
|
||||||
44 4.4143e-05 3.2641e-05 8.7589e-03 6.6546e-02 8.5907e+00 1.8295e+00
|
44 4.3998e-05 3.2648e-05 8.7578e-03 6.6745e-02 8.5912e+00 1.8300e+00
|
||||||
45 4.6251e-05 3.4294e-05 8.7268e-03 6.0588e-02 8.5675e+00 1.8294e+00
|
45 4.6096e-05 3.4300e-05 8.7257e-03 6.0774e-02 8.5681e+00 1.8300e+00
|
||||||
46 4.8503e-05 3.6060e-05 8.6947e-03 5.5097e-02 8.5441e+00 1.8294e+00
|
46 4.8338e-05 3.6065e-05 8.6936e-03 5.5271e-02 8.5447e+00 1.8299e+00
|
||||||
47 5.0912e-05 3.7949e-05 8.6625e-03 5.0041e-02 8.5204e+00 1.8293e+00
|
47 5.0735e-05 3.7952e-05 8.6614e-03 5.0203e-02 8.5210e+00 1.8299e+00
|
||||||
48 5.3491e-05 3.9971e-05 8.6300e-03 4.5392e-02 8.4964e+00 1.8293e+00
|
48 5.3302e-05 3.9973e-05 8.6290e-03 4.5543e-02 8.4970e+00 1.8298e+00
|
||||||
49 5.6256e-05 4.2138e-05 8.5972e-03 4.1120e-02 8.4721e+00 1.8292e+00
|
49 5.6053e-05 4.2138e-05 8.5962e-03 4.1261e-02 8.4727e+00 1.8298e+00
|
||||||
50 5.9221e-05 4.4462e-05 8.5640e-03 3.7201e-02 8.4475e+00 1.8292e+00
|
50 5.9004e-05 4.4460e-05 8.5630e-03 3.7331e-02 8.4482e+00 1.8298e+00
|
||||||
51 6.2406e-05 4.6958e-05 8.5301e-03 3.3609e-02 8.4226e+00 1.8292e+00
|
51 6.2172e-05 4.6954e-05 8.5292e-03 3.3730e-02 8.4233e+00 1.8297e+00
|
||||||
52 6.5830e-05 4.9642e-05 8.4956e-03 3.0322e-02 8.3973e+00 1.8291e+00
|
52 6.5579e-05 4.9635e-05 8.4948e-03 3.0434e-02 8.3981e+00 1.8297e+00
|
||||||
53 6.9514e-05 5.2529e-05 8.4602e-03 2.7317e-02 8.3718e+00 1.8291e+00
|
53 6.9245e-05 5.2519e-05 8.4594e-03 2.7421e-02 8.3725e+00 1.8297e+00
|
||||||
54 7.3485e-05 5.5640e-05 8.4238e-03 2.4574e-02 8.3459e+00 1.8291e+00
|
54 7.3194e-05 5.5626e-05 8.4231e-03 2.4671e-02 8.3466e+00 1.8296e+00
|
||||||
55 7.7766e-05 5.8996e-05 8.3863e-03 2.2075e-02 8.3196e+00 1.8291e+00
|
55 7.7453e-05 5.8977e-05 8.3857e-03 2.2164e-02 8.3204e+00 1.8296e+00
|
||||||
56 8.2389e-05 6.2618e-05 8.3474e-03 1.9801e-02 8.2930e+00 1.8290e+00
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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81 4.8440e-04 3.8036e-04 6.0296e-03 9.6124e-04 7.5331e+00 1.8294e+00
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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||||||
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98 1.2799e-03 1.0400e-03 2.2616e-03 2.6046e-04 7.1606e+00 1.8294e+00
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||||||
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||||||
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100 1.3608e-03 1.1070e-03 1.9062e-03 2.4311e-04 7.1388e+00 1.8294e+00
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||||||
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101 1.3978e-03 1.1376e-03 1.7450e-03 2.3602e-04 7.1293e+00 1.8294e+00
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||||||
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102 1.4324e-03 1.1662e-03 1.5950e-03 2.2980e-04 7.1207e+00 1.8294e+00
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||||||
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103 1.4647e-03 1.1928e-03 1.4560e-03 2.2435e-04 7.1129e+00 1.8294e+00
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||||||
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104 1.4945e-03 1.2174e-03 1.3277e-03 2.1956e-04 7.1058e+00 1.8294e+00
|
||||||
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105 1.5221e-03 1.2400e-03 1.2098e-03 2.1535e-04 7.0994e+00 1.8294e+00
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||||||
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106 1.5475e-03 1.2608e-03 1.1017e-03 2.1164e-04 7.0937e+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 1.5977e-03 1.2947e-03 9.0805e-04 2.0525e-04 7.0839e+00 1.8289e+00
|
108 1.5920e-03 1.2972e-03 9.1322e-04 2.0551e-04 7.0839e+00 1.8294e+00
|
||||||
109 1.6170e-03 1.3104e-03 8.2693e-04 2.0274e-04 7.0797e+00 1.8289e+00
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109 1.6114e-03 1.3129e-03 8.3166e-04 2.0298e-04 7.0798e+00 1.8294e+00
|
||||||
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110 1.6290e-03 1.3272e-03 7.5778e-04 2.0074e-04 7.0760e+00 1.8294e+00
|
||||||
111 1.6505e-03 1.3373e-03 6.8709e-04 1.9857e-04 7.0727e+00 1.8289e+00
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111 1.6450e-03 1.3400e-03 6.9101e-04 1.9877e-04 7.0727e+00 1.8294e+00
|
||||||
112 1.6648e-03 1.3488e-03 6.2722e-04 1.9684e-04 7.0698e+00 1.8289e+00
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112 1.6594e-03 1.3517e-03 6.3079e-04 1.9703e-04 7.0697e+00 1.8294e+00
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||||||
113 1.6779e-03 1.3592e-03 5.7333e-04 1.9531e-04 7.0671e+00 1.8289e+00
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113 1.6725e-03 1.3621e-03 5.7656e-04 1.9549e-04 7.0671e+00 1.8294e+00
|
||||||
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114 1.6843e-03 1.3715e-03 5.2782e-04 1.9413e-04 7.0647e+00 1.8294e+00
|
||||||
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115 1.6949e-03 1.3799e-03 4.8406e-04 1.9293e-04 7.0626e+00 1.8294e+00
|
||||||
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116 1.7045e-03 1.3874e-03 4.4483e-04 1.9187e-04 7.0607e+00 1.8294e+00
|
||||||
117 1.7182e-03 1.3909e-03 4.0755e-04 1.9079e-04 7.0591e+00 1.8289e+00
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117 1.7131e-03 1.3941e-03 4.0970e-04 1.9093e-04 7.0590e+00 1.8294e+00
|
||||||
118 1.7259e-03 1.3968e-03 3.7634e-04 1.8996e-04 7.0577e+00 1.8289e+00
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118 1.7208e-03 1.4000e-03 3.7828e-04 1.9010e-04 7.0575e+00 1.8294e+00
|
||||||
119 1.7328e-03 1.4021e-03 3.4845e-04 1.8923e-04 7.0563e+00 1.8289e+00
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119 1.7277e-03 1.4054e-03 3.5020e-04 1.8937e-04 7.0562e+00 1.8294e+00
|
||||||
120 1.7390e-03 1.4068e-03 3.2355e-04 1.8859e-04 7.0552e+00 1.8289e+00
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120 1.7340e-03 1.4101e-03 3.2512e-04 1.8872e-04 7.0550e+00 1.8294e+00
|
||||||
121 1.7445e-03 1.4109e-03 3.0134e-04 1.8802e-04 7.0541e+00 1.8289e+00
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121 1.7396e-03 1.4143e-03 3.0275e-04 1.8814e-04 7.0540e+00 1.8294e+00
|
||||||
122 1.7495e-03 1.4146e-03 2.8153e-04 1.8751e-04 7.0532e+00 1.8289e+00
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122 1.7446e-03 1.4180e-03 2.8280e-04 1.8763e-04 7.0530e+00 1.8294e+00
|
||||||
123 1.7540e-03 1.4179e-03 2.6388e-04 1.8706e-04 7.0524e+00 1.8289e+00
|
123 1.7491e-03 1.4212e-03 2.6502e-04 1.8718e-04 7.0522e+00 1.8294e+00
|
||||||
124 1.7580e-03 1.4207e-03 2.4816e-04 1.8667e-04 7.0516e+00 1.8289e+00
|
124 1.7531e-03 1.4241e-03 2.4918e-04 1.8678e-04 7.0515e+00 1.8294e+00
|
||||||
125 1.7616e-03 1.4233e-03 2.3417e-04 1.8632e-04 7.0510e+00 1.8289e+00
|
125 1.7567e-03 1.4267e-03 2.3508e-04 1.8643e-04 7.0508e+00 1.8294e+00
|
||||||
126 1.7648e-03 1.4255e-03 2.2171e-04 1.8600e-04 7.0504e+00 1.8289e+00
|
126 1.7600e-03 1.4289e-03 2.2253e-04 1.8611e-04 7.0502e+00 1.8294e+00
|
||||||
127 1.7677e-03 1.4274e-03 2.1064e-04 1.8573e-04 7.0499e+00 1.8289e+00
|
127 1.7629e-03 1.4309e-03 2.1137e-04 1.8584e-04 7.0497e+00 1.8294e+00
|
||||||
128 1.7703e-03 1.4292e-03 2.0079e-04 1.8549e-04 7.0494e+00 1.8289e+00
|
128 1.7656e-03 1.4326e-03 2.0144e-04 1.8559e-04 7.0493e+00 1.8294e+00
|
||||||
129 1.7727e-03 1.4307e-03 1.9203e-04 1.8527e-04 7.0490e+00 1.8289e+00
|
129 1.7679e-03 1.4341e-03 1.9262e-04 1.8537e-04 7.0489e+00 1.8294e+00
|
||||||
130 1.7748e-03 1.4320e-03 1.8425e-04 1.8508e-04 7.0487e+00 1.8289e+00
|
130 1.7700e-03 1.4354e-03 1.8477e-04 1.8518e-04 7.0485e+00 1.8294e+00
|
||||||
131 1.7767e-03 1.4331e-03 1.7733e-04 1.8491e-04 7.0484e+00 1.8289e+00
|
131 1.7720e-03 1.4366e-03 1.7780e-04 1.8501e-04 7.0482e+00 1.8294e+00
|
||||||
132 1.7784e-03 1.4341e-03 1.7119e-04 1.8476e-04 7.0481e+00 1.8289e+00
|
132 1.7737e-03 1.4376e-03 1.7161e-04 1.8486e-04 7.0479e+00 1.8294e+00
|
||||||
133 1.7799e-03 1.4349e-03 1.6574e-04 1.8463e-04 7.0478e+00 1.8289e+00
|
133 1.7753e-03 1.4384e-03 1.6611e-04 1.8473e-04 7.0477e+00 1.8294e+00
|
||||||
134 1.7813e-03 1.4357e-03 1.6089e-04 1.8451e-04 7.0476e+00 1.8289e+00
|
134 1.7767e-03 1.4391e-03 1.6123e-04 1.8461e-04 7.0474e+00 1.8294e+00
|
||||||
135 1.7826e-03 1.4363e-03 1.5659e-04 1.8441e-04 7.0474e+00 1.8289e+00
|
135 1.7780e-03 1.4398e-03 1.5689e-04 1.8451e-04 7.0472e+00 1.8294e+00
|
||||||
136 1.7838e-03 1.4368e-03 1.5277e-04 1.8432e-04 7.0473e+00 1.8289e+00
|
136 1.7791e-03 1.4403e-03 1.5304e-04 1.8441e-04 7.0471e+00 1.8294e+00
|
||||||
137 1.7848e-03 1.4373e-03 1.4938e-04 1.8424e-04 7.0471e+00 1.8289e+00
|
137 1.7802e-03 1.4407e-03 1.4962e-04 1.8433e-04 7.0469e+00 1.8294e+00
|
||||||
138 1.7858e-03 1.4376e-03 1.4637e-04 1.8417e-04 7.0470e+00 1.8289e+00
|
138 1.7812e-03 1.4411e-03 1.4658e-04 1.8426e-04 7.0468e+00 1.8294e+00
|
||||||
139 1.7866e-03 1.4379e-03 1.4370e-04 1.8411e-04 7.0468e+00 1.8289e+00
|
139 1.7821e-03 1.4414e-03 1.4389e-04 1.8420e-04 7.0467e+00 1.8294e+00
|
||||||
140 1.7874e-03 1.4382e-03 1.4133e-04 1.8405e-04 7.0467e+00 1.8289e+00
|
140 1.7829e-03 1.4416e-03 1.4150e-04 1.8414e-04 7.0466e+00 1.8294e+00
|
||||||
141 1.7882e-03 1.4384e-03 1.3922e-04 1.8400e-04 7.0467e+00 1.8289e+00
|
141 1.7836e-03 1.4418e-03 1.3938e-04 1.8409e-04 7.0465e+00 1.8294e+00
|
||||||
142 1.7888e-03 1.4385e-03 1.3736e-04 1.8396e-04 7.0466e+00 1.8289e+00
|
142 1.7843e-03 1.4420e-03 1.3749e-04 1.8405e-04 7.0464e+00 1.8294e+00
|
||||||
143 1.7895e-03 1.4386e-03 1.3570e-04 1.8392e-04 7.0465e+00 1.8289e+00
|
143 1.7849e-03 1.4421e-03 1.3582e-04 1.8401e-04 7.0463e+00 1.8294e+00
|
||||||
144 1.7900e-03 1.4387e-03 1.3423e-04 1.8389e-04 7.0464e+00 1.8289e+00
|
144 1.7855e-03 1.4421e-03 1.3434e-04 1.8398e-04 7.0462e+00 1.8294e+00
|
||||||
145 1.7906e-03 1.4388e-03 1.3293e-04 1.8386e-04 7.0464e+00 1.8289e+00
|
145 1.7861e-03 1.4422e-03 1.3302e-04 1.8395e-04 7.0462e+00 1.8294e+00
|
||||||
146 1.7911e-03 1.4388e-03 1.3177e-04 1.8383e-04 7.0463e+00 1.8289e+00
|
146 1.7866e-03 1.4422e-03 1.3186e-04 1.8392e-04 7.0461e+00 1.8294e+00
|
||||||
147 1.7915e-03 1.4388e-03 1.3075e-04 1.8381e-04 7.0463e+00 1.8289e+00
|
147 1.7871e-03 1.4422e-03 1.3082e-04 1.8390e-04 7.0461e+00 1.8294e+00
|
||||||
148 1.7920e-03 1.4387e-03 1.2983e-04 1.8379e-04 7.0462e+00 1.8289e+00
|
148 1.7875e-03 1.4421e-03 1.2990e-04 1.8388e-04 7.0461e+00 1.8294e+00
|
||||||
149 1.7924e-03 1.4387e-03 1.2903e-04 1.8377e-04 7.0462e+00 1.8289e+00
|
149 1.7879e-03 1.4421e-03 1.2909e-04 1.8386e-04 7.0460e+00 1.8294e+00
|
||||||
150 1.7928e-03 1.4386e-03 1.2831e-04 1.8376e-04 7.0462e+00 1.8289e+00
|
150 1.7883e-03 1.4420e-03 1.2837e-04 1.8385e-04 7.0460e+00 1.8294e+00
|
||||||
151 1.7931e-03 1.4385e-03 1.2768e-04 1.8375e-04 7.0462e+00 1.8289e+00
|
151 1.7887e-03 1.4419e-03 1.2772e-04 1.8384e-04 7.0460e+00 1.8294e+00
|
||||||
152 1.7935e-03 1.4384e-03 1.2711e-04 1.8373e-04 7.0461e+00 1.8289e+00
|
152 1.7891e-03 1.4418e-03 1.2716e-04 1.8382e-04 7.0459e+00 1.8294e+00
|
||||||
153 1.7938e-03 1.4383e-03 1.2661e-04 1.8372e-04 7.0461e+00 1.8289e+00
|
153 1.7894e-03 1.4417e-03 1.2665e-04 1.8381e-04 7.0459e+00 1.8294e+00
|
||||||
154 1.7941e-03 1.4382e-03 1.2617e-04 1.8372e-04 7.0461e+00 1.8289e+00
|
154 1.7897e-03 1.4416e-03 1.2620e-04 1.8381e-04 7.0459e+00 1.8294e+00
|
||||||
155 1.7944e-03 1.4381e-03 1.2578e-04 1.8371e-04 7.0461e+00 1.8289e+00
|
155 1.7901e-03 1.4415e-03 1.2581e-04 1.8380e-04 7.0459e+00 1.8294e+00
|
||||||
156 1.7947e-03 1.4380e-03 1.2543e-04 1.8370e-04 7.0461e+00 1.8289e+00
|
156 1.7904e-03 1.4413e-03 1.2545e-04 1.8379e-04 7.0459e+00 1.8294e+00
|
||||||
157 1.7950e-03 1.4378e-03 1.2512e-04 1.8370e-04 7.0461e+00 1.8289e+00
|
157 1.7906e-03 1.4412e-03 1.2514e-04 1.8379e-04 7.0459e+00 1.8294e+00
|
||||||
158 1.7953e-03 1.4377e-03 1.2484e-04 1.8369e-04 7.0461e+00 1.8289e+00
|
158 1.7909e-03 1.4410e-03 1.2486e-04 1.8378e-04 7.0459e+00 1.8294e+00
|
||||||
159 1.7955e-03 1.4376e-03 1.2460e-04 1.8369e-04 7.0461e+00 1.8289e+00
|
159 1.7912e-03 1.4409e-03 1.2462e-04 1.8378e-04 7.0459e+00 1.8294e+00
|
||||||
160 1.7958e-03 1.4374e-03 1.2438e-04 1.8369e-04 7.0460e+00 1.8289e+00
|
160 1.7915e-03 1.4407e-03 1.2440e-04 1.8378e-04 7.0459e+00 1.8294e+00
|
||||||
161 1.7960e-03 1.4372e-03 1.2419e-04 1.8369e-04 7.0460e+00 1.8289e+00
|
161 1.7917e-03 1.4405e-03 1.2421e-04 1.8378e-04 7.0458e+00 1.8294e+00
|
||||||
162 1.7963e-03 1.4371e-03 1.2402e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
162 1.7920e-03 1.4404e-03 1.2404e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
163 1.7965e-03 1.4369e-03 1.2387e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
163 1.7922e-03 1.4402e-03 1.2388e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
164 1.7967e-03 1.4368e-03 1.2374e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
164 1.7924e-03 1.4400e-03 1.2375e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
165 1.7970e-03 1.4366e-03 1.2362e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
165 1.7927e-03 1.4399e-03 1.2363e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
166 1.7972e-03 1.4364e-03 1.2351e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
166 1.7929e-03 1.4397e-03 1.2352e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
167 1.7974e-03 1.4363e-03 1.2342e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
167 1.7931e-03 1.4395e-03 1.2343e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
168 1.7976e-03 1.4361e-03 1.2334e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
168 1.7933e-03 1.4394e-03 1.2334e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
169 1.7978e-03 1.4359e-03 1.2326e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
169 1.7935e-03 1.4392e-03 1.2327e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
170 1.7980e-03 1.4358e-03 1.2320e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
170 1.7938e-03 1.4390e-03 1.2320e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
171 1.7982e-03 1.4356e-03 1.2314e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
171 1.7940e-03 1.4388e-03 1.2315e-04 1.8377e-04 7.0458e+00 1.8294e+00
|
||||||
172 1.7984e-03 1.4354e-03 1.2309e-04 1.8368e-04 7.0460e+00 1.8289e+00
|
172 1.7942e-03 1.4387e-03 1.2309e-04 1.8378e-04 7.0458e+00 1.8294e+00
|
||||||
173 1.7986e-03 1.4353e-03 1.2304e-04 1.8369e-04 7.0460e+00 1.8289e+00
|
173 1.7944e-03 1.4385e-03 1.2305e-04 1.8378e-04 7.0458e+00 1.8294e+00
|
||||||
174 1.7988e-03 1.4351e-03 1.2300e-04 1.8369e-04 7.0460e+00 1.8289e+00
|
174 1.7946e-03 1.4383e-03 1.2301e-04 1.8378e-04 7.0458e+00 1.8294e+00
|
||||||
175 1.7990e-03 1.4349e-03 1.2297e-04 1.8369e-04 7.0460e+00 1.8289e+00
|
175 1.7948e-03 1.4381e-03 1.2297e-04 1.8378e-04 7.0458e+00 1.8294e+00
|
||||||
176 1.7992e-03 1.4348e-03 1.2294e-04 1.8369e-04 7.0460e+00 1.8289e+00
|
176 1.7950e-03 1.4380e-03 1.2294e-04 1.8378e-04 7.0458e+00 1.8294e+00
|
||||||
177 1.7993e-03 1.4346e-03 1.2291e-04 1.8369e-04 7.0460e+00 1.8289e+00
|
177 1.7952e-03 1.4378e-03 1.2291e-04 1.8378e-04 7.0458e+00 1.8294e+00
|
||||||
178 1.7995e-03 1.4344e-03 1.2288e-04 1.8369e-04 7.0460e+00 1.8289e+00
|
178 1.7953e-03 1.4376e-03 1.2289e-04 1.8378e-04 7.0459e+00 1.8294e+00
|
||||||
179 1.7997e-03 1.4343e-03 1.2286e-04 1.8369e-04 7.0460e+00 1.8289e+00
|
179 1.7955e-03 1.4374e-03 1.2286e-04 1.8379e-04 7.0459e+00 1.8294e+00
|
||||||
180 1.7999e-03 1.4341e-03 1.2284e-04 1.8370e-04 7.0461e+00 1.8289e+00
|
180 1.7957e-03 1.4373e-03 1.2284e-04 1.8379e-04 7.0459e+00 1.8294e+00
|
||||||
181 1.8001e-03 1.4339e-03 1.2282e-04 1.8370e-04 7.0461e+00 1.8289e+00
|
181 1.7959e-03 1.4371e-03 1.2283e-04 1.8379e-04 7.0459e+00 1.8294e+00
|
||||||
182 1.8002e-03 1.4338e-03 1.2281e-04 1.8370e-04 7.0461e+00 1.8289e+00
|
182 1.7961e-03 1.4369e-03 1.2281e-04 1.8379e-04 7.0459e+00 1.8294e+00
|
||||||
183 1.8004e-03 1.4336e-03 1.2279e-04 1.8370e-04 7.0461e+00 1.8289e+00
|
183 1.7963e-03 1.4368e-03 1.2280e-04 1.8379e-04 7.0459e+00 1.8294e+00
|
||||||
184 1.8006e-03 1.4335e-03 1.2278e-04 1.8370e-04 7.0461e+00 1.8289e+00
|
184 1.7964e-03 1.4366e-03 1.2278e-04 1.8380e-04 7.0459e+00 1.8294e+00
|
||||||
185 1.8008e-03 1.4333e-03 1.2277e-04 1.8371e-04 7.0461e+00 1.8289e+00
|
185 1.7966e-03 1.4364e-03 1.2277e-04 1.8380e-04 7.0459e+00 1.8294e+00
|
||||||
186 1.8009e-03 1.4331e-03 1.2276e-04 1.8371e-04 7.0461e+00 1.8289e+00
|
186 1.7968e-03 1.4363e-03 1.2276e-04 1.8380e-04 7.0459e+00 1.8294e+00
|
||||||
187 1.8011e-03 1.4330e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00
|
187 1.7970e-03 1.4361e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00
|
||||||
188 1.8013e-03 1.4328e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00
|
188 1.7971e-03 1.4359e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00
|
||||||
189 1.8014e-03 1.4327e-03 1.2274e-04 1.8371e-04 7.0461e+00 1.8289e+00
|
189 1.7973e-03 1.4358e-03 1.2274e-04 1.8380e-04 7.0459e+00 1.8294e+00
|
||||||
190 1.8016e-03 1.4325e-03 1.2273e-04 1.8371e-04 7.0461e+00 1.8289e+00
|
190 1.7975e-03 1.4356e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00
|
||||||
191 1.8018e-03 1.4324e-03 1.2273e-04 1.8372e-04 7.0461e+00 1.8289e+00
|
191 1.7977e-03 1.4354e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00
|
||||||
192 1.8019e-03 1.4322e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00
|
192 1.7978e-03 1.4353e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
|
||||||
193 1.8021e-03 1.4321e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00
|
193 1.7980e-03 1.4351e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
|
||||||
194 1.8022e-03 1.4319e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00
|
194 1.7982e-03 1.4350e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00
|
||||||
195 1.8024e-03 1.4318e-03 1.2271e-04 1.8372e-04 7.0461e+00 1.8289e+00
|
195 1.7983e-03 1.4348e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
|
||||||
196 1.8025e-03 1.4316e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00
|
196 1.7985e-03 1.4347e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
|
||||||
197 1.8027e-03 1.4315e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00
|
197 1.7986e-03 1.4345e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00
|
||||||
198 1.8028e-03 1.4313e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00
|
198 1.7988e-03 1.4343e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00
|
||||||
199 1.8030e-03 1.4312e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00
|
199 1.7990e-03 1.4342e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00
|
||||||
200 1.8032e-03 1.4310e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00
|
200 1.7991e-03 1.4340e-03 1.2270e-04 1.8383e-04 7.0459e+00 1.8294e+00
|
||||||
|
|||||||
@ -135,12 +135,12 @@ USER_GRAPH 2 Example 15
|
|||||||
-end -end
|
-end -end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
-cells 10
|
-cells 10
|
||||||
-lengths 1
|
-lengths 10*1
|
||||||
-shifts 20
|
-shifts 20
|
||||||
-time_step 3600
|
-time_step 3600
|
||||||
-flow_direction forward
|
-flow_direction forward
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-dispersivities .05
|
-dispersivities 10*.05
|
||||||
-correct_disp true
|
-correct_disp true
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-punch_cells 10
|
-punch_cells 10
|
||||||
@ -183,13 +183,13 @@ USER_GRAPH 2
|
|||||||
-end
|
-end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
-cells 20
|
-cells 20
|
||||||
-lengths 0.5
|
-lengths 20*0.5
|
||||||
-shifts 40
|
-shifts 40
|
||||||
-initial_time 0
|
-initial_time 0
|
||||||
-time_step 1800
|
-time_step 1800
|
||||||
-flow_direction forward
|
-flow_direction forward
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-dispersivities .05
|
-dispersivities 20*.05
|
||||||
-correct_disp true
|
-correct_disp true
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-punch_cells 20
|
-punch_cells 20
|
||||||
|
|||||||
@ -141,12 +141,12 @@ Reading input data for simulation 1.
|
|||||||
-end -end
|
-end -end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
cells 10
|
cells 10
|
||||||
lengths 1
|
lengths 10*1
|
||||||
shifts 20
|
shifts 20
|
||||||
time_step 3600
|
time_step 3600
|
||||||
flow_direction forward
|
flow_direction forward
|
||||||
boundary_conditions flux flux
|
boundary_conditions flux flux
|
||||||
dispersivities .05
|
dispersivities 10*.05
|
||||||
correct_disp true
|
correct_disp true
|
||||||
diffusion_coefficient 0.0
|
diffusion_coefficient 0.0
|
||||||
punch_cells 10
|
punch_cells 10
|
||||||
@ -154,21 +154,17 @@ Reading input data for simulation 1.
|
|||||||
print_cells 10
|
print_cells 10
|
||||||
print_frequency 5
|
print_frequency 5
|
||||||
COPY solution 101 0 # initial column solution becomes influent
|
COPY solution 101 0 # initial column solution becomes influent
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
|
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
|
||||||
|
|
||||||
TRANSPORT Last 55 hours with background infilling solution
|
TRANSPORT Last 55 hours with background infilling solution
|
||||||
shifts 55
|
shifts 55
|
||||||
COPY cell 100 0 # for the 20 cell model...
|
COPY cell 100 0 # for the 20 cell model...
|
||||||
COPY cell 101 1-20
|
COPY cell 101 1-20
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
|
||||||
|
|
||||||
USER_PUNCH
|
USER_PUNCH
|
||||||
start
|
start
|
||||||
@ -198,13 +194,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
|
|||||||
-end
|
-end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
cells 20
|
cells 20
|
||||||
lengths 0.5
|
lengths 20*0.5
|
||||||
shifts 40
|
shifts 40
|
||||||
initial_time 0
|
initial_time 0
|
||||||
time_step 1800
|
time_step 1800
|
||||||
flow_direction forward
|
flow_direction forward
|
||||||
boundary_conditions flux flux
|
boundary_conditions flux flux
|
||||||
dispersivities .05
|
dispersivities 20*.05
|
||||||
correct_disp true
|
correct_disp true
|
||||||
diffusion_coefficient 0.0
|
diffusion_coefficient 0.0
|
||||||
punch_cells 20
|
punch_cells 20
|
||||||
@ -212,19 +208,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
|
|||||||
print_cells 20
|
print_cells 20
|
||||||
print_frequency 10
|
print_frequency 10
|
||||||
COPY cell 101 0
|
COPY cell 101 0
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
||||||
END
|
END
|
||||||
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
|
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
|
||||||
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
|
||||||
|
|
||||||
TRANSPORT Last 55 hours with background infilling solution
|
TRANSPORT Last 55 hours with background infilling solution
|
||||||
shifts 110
|
shifts 110
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
|
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -4,7 +4,7 @@
|
|||||||
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04
|
1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04
|
||||||
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04
|
1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04
|
||||||
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04
|
1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04
|
||||||
1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8356e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04
|
1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8355e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04
|
||||||
1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04
|
1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04
|
||||||
1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04
|
1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04
|
||||||
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04
|
1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04
|
||||||
|
|||||||
@ -118,12 +118,12 @@ USER_GRAPH Example 15A
|
|||||||
-end
|
-end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
-cells 10
|
-cells 10
|
||||||
-lengths 1
|
-lengths 10*1
|
||||||
-shifts 20
|
-shifts 20
|
||||||
-time_step 3600
|
-time_step 3600
|
||||||
-flow_direction forward
|
-flow_direction forward
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-dispersivities .05
|
-dispersivities 10*.05
|
||||||
-correct_disp true
|
-correct_disp true
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-punch_cells 10
|
-punch_cells 10
|
||||||
@ -156,13 +156,13 @@ USER_GRAPH
|
|||||||
-end
|
-end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
-cells 20
|
-cells 20
|
||||||
-lengths 0.5
|
-lengths 20*0.5
|
||||||
-shifts 40
|
-shifts 40
|
||||||
-initial_time 0
|
-initial_time 0
|
||||||
-time_step 1800
|
-time_step 1800
|
||||||
-flow_direction forward
|
-flow_direction forward
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-dispersivities .05
|
-dispersivities 20*.05
|
||||||
-correct_disp true
|
-correct_disp true
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-punch_cells 20
|
-punch_cells 20
|
||||||
|
|||||||
@ -127,12 +127,12 @@ Reading input data for simulation 1.
|
|||||||
-end
|
-end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
cells 10
|
cells 10
|
||||||
lengths 1
|
lengths 10*1
|
||||||
shifts 20
|
shifts 20
|
||||||
time_step 3600
|
time_step 3600
|
||||||
flow_direction forward
|
flow_direction forward
|
||||||
boundary_conditions flux flux
|
boundary_conditions flux flux
|
||||||
dispersivities .05
|
dispersivities 10*.05
|
||||||
correct_disp true
|
correct_disp true
|
||||||
diffusion_coefficient 0.0
|
diffusion_coefficient 0.0
|
||||||
punch_cells 10
|
punch_cells 10
|
||||||
@ -140,21 +140,17 @@ Reading input data for simulation 1.
|
|||||||
print_cells 10
|
print_cells 10
|
||||||
print_frequency 5
|
print_frequency 5
|
||||||
COPY solution 101 0 # initial column solution becomes influent
|
COPY solution 101 0 # initial column solution becomes influent
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
|
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns...
|
||||||
|
|
||||||
TRANSPORT Last 55 hours with background infilling solution
|
TRANSPORT Last 55 hours with background infilling solution
|
||||||
shifts 55
|
shifts 55
|
||||||
COPY cell 100 0 # for the 20 cell model...
|
COPY cell 100 0 # for the 20 cell model...
|
||||||
COPY cell 101 1-20
|
COPY cell 101 1-20
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
|
||||||
|
|
||||||
USER_PUNCH
|
USER_PUNCH
|
||||||
start
|
start
|
||||||
@ -175,13 +171,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
|
|||||||
-end
|
-end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
cells 20
|
cells 20
|
||||||
lengths 0.5
|
lengths 20*0.5
|
||||||
shifts 40
|
shifts 40
|
||||||
initial_time 0
|
initial_time 0
|
||||||
time_step 1800
|
time_step 1800
|
||||||
flow_direction forward
|
flow_direction forward
|
||||||
boundary_conditions flux flux
|
boundary_conditions flux flux
|
||||||
dispersivities .05
|
dispersivities 20*.05
|
||||||
correct_disp true
|
correct_disp true
|
||||||
diffusion_coefficient 0.0
|
diffusion_coefficient 0.0
|
||||||
punch_cells 20
|
punch_cells 20
|
||||||
@ -189,19 +185,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns...
|
|||||||
print_cells 20
|
print_cells 20
|
||||||
print_frequency 10
|
print_frequency 10
|
||||||
COPY cell 101 0
|
COPY cell 101 0
|
||||||
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
|
|
||||||
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
|
|
||||||
END
|
END
|
||||||
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
|
WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
|
||||||
|
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
|
|
||||||
|
|
||||||
|
Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns...
|
||||||
|
|
||||||
TRANSPORT Last 55 hours with background infilling solution
|
TRANSPORT Last 55 hours with background infilling solution
|
||||||
shifts 110
|
shifts 110
|
||||||
END
|
END
|
||||||
WARNING:
|
|
||||||
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
|
Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns...
|
||||||
|
|
||||||
|
|
||||||
|
|||||||
@ -103,12 +103,12 @@ USER_PUNCH
|
|||||||
-end
|
-end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
-cells 10
|
-cells 10
|
||||||
-lengths 1
|
-lengths 10*1
|
||||||
-shifts 20
|
-shifts 20
|
||||||
-time_step 3600
|
-time_step 3600
|
||||||
-flow_direction forward
|
-flow_direction forward
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-dispersivities .05
|
-dispersivities 10*.05
|
||||||
-correct_disp true
|
-correct_disp true
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-punch_cells 10
|
-punch_cells 10
|
||||||
@ -147,13 +147,13 @@ USER_PUNCH
|
|||||||
-end
|
-end
|
||||||
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
TRANSPORT First 20 hours have NTA and cobalt in infilling solution
|
||||||
-cells 20
|
-cells 20
|
||||||
-lengths 0.5
|
-lengths 20*0.5
|
||||||
-shifts 40
|
-shifts 40
|
||||||
-initial_time 0
|
-initial_time 0
|
||||||
-time_step 1800
|
-time_step 1800
|
||||||
-flow_direction forward
|
-flow_direction forward
|
||||||
-boundary_conditions flux flux
|
-boundary_conditions flux flux
|
||||||
-dispersivities .05
|
-dispersivities 20*.05
|
||||||
-correct_disp true
|
-correct_disp true
|
||||||
-diffusion_coefficient 0.0
|
-diffusion_coefficient 0.0
|
||||||
-punch_cells 20
|
-punch_cells 20
|
||||||
|
|||||||
Some files were not shown because too many files have changed in this diff Show More
Loading…
x
Reference in New Issue
Block a user