diff --git a/.github/subtrees.json b/.github/subtrees.json new file mode 100644 index 00000000..fed22388 --- /dev/null +++ b/.github/subtrees.json @@ -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" + } +] \ No newline at end of file diff --git a/.github/superprojects.json b/.github/superprojects.json new file mode 100644 index 00000000..518d022b --- /dev/null +++ b/.github/superprojects.json @@ -0,0 +1,7 @@ +{ + "usgs-coupled-subtrees/iphreeqc": { + "superprojects": [ + "usgs-coupled-subtrees/webmod" + ] + } +} diff --git a/.github/workflows/lint-subtrees.yml b/.github/workflows/lint-subtrees.yml new file mode 100644 index 00000000..71d8e58f --- /dev/null +++ b/.github/workflows/lint-subtrees.yml @@ -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 }} diff --git a/.github/workflows/lint-superprojects.yml b/.github/workflows/lint-superprojects.yml new file mode 100644 index 00000000..b46ff4bc --- /dev/null +++ b/.github/workflows/lint-superprojects.yml @@ -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 }} diff --git a/.github/workflows/subtree.yml b/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/.github/workflows/subtree.yml @@ -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 }} diff --git a/CMakeLists.txt b/CMakeLists.txt index 0bfcf738..73436b81 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -226,6 +226,9 @@ if (NOT IPHREEQC_ENABLE_MODULE) ) endif() +# c++14 +target_compile_features(IPhreeqc PUBLIC cxx_std_14) + set(IPhreeqc_Headers ${PROJECT_SOURCE_DIR}/src/IPhreeqc.h ${PROJECT_SOURCE_DIR}/src/IPhreeqc.hpp diff --git a/IPhreeqc.makefile b/IPhreeqc.makefile index 6b11e201..a231f297 100644 --- a/IPhreeqc.makefile +++ b/IPhreeqc.makefile @@ -42,7 +42,7 @@ ReleaseDll_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB Release_Preprocessor_Definitions=-D NDEBUG -D GCC_BUILD -D _LIB -# Implictly linked object files... +# Implicitly linked object files... DebugDll_Implicitly_Linked_Objects= DebugDll_Implicitly_Linked_Objects= Debug_Implicitly_Linked_Objects= diff --git a/R/CITATION b/R/CITATION index a808f4fc..2cff6fb1 100644 --- a/R/CITATION +++ b/R/CITATION @@ -32,7 +32,7 @@ citEntry(entry="Article", journal = "Computers & Geosciences", volume = "37", pages = "1653-1663", - url = "http://dx.doi.org/10.1016/j.cageo.2011.02.005", + url = "https://dx.doi.org/10.1016/j.cageo.2011.02.005", textVersion = paste("Charlton, S.R., and Parkhurst, D.L, 2011, Modules based ", diff --git a/R/DESCRIPTION.in b/R/DESCRIPTION.in index dda3d9cf..440b0f74 100644 --- a/R/DESCRIPTION.in +++ b/R/DESCRIPTION.in @@ -4,9 +4,35 @@ Version: @VERSION@ License: GPL-3 NeedsCompilation: yes Depends: R (>= 3.5.0) -Author: S.R. Charlton [aut, cre], D.L. Parkhurst [aut], and C.A.J. Appelo [aut], with contributions - from D. Gillespie [ctb] for Chipmunk BASIC and S.D. Cohen [ctb], A.C. Hindmarsh [ctb], - R. Serban [ctb], D. Shumaker [ctb], and A.G. Taylor [ctb] for CVODE/SUNDIALS +Authors@R: + c(person(given = "S.R.", + family = "Charlton", + role = c("aut", "cre"), + email = "charlton@usgs.gov"), + person(given = "D.L.", + family = "Parkhurst", + role = "aut"), + person(given = "C.A.J.", + family = "Appelo", + role = "aut"), + person(given = c("with", "contributions", "from", "D.", "Gillespie", "for", "Chipmunk"), + family = "BASIC", + role = "aut"), + person(given = "S.D.", + family = "Cohen", + role = "aut"), + person(given = "A.C.", + family = "Hindmarsh", + role = "aut"), + person(given = "R.", + family = "Serban", + role = "aut"), + person(given = "D.", + family = "Shumaker", + role = "aut"), + person(given = c("A.G.", "Taylor", "for"), + family = "CVODE/SUNDIALS", + role = "aut")) URL: https://www.usgs.gov/software/phreeqc-version-3 Description: A geochemical modeling program developed by the US Geological Survey that is designed to perform a wide variety of aqueous geochemical diff --git a/R/Makefile b/R/Makefile index 7e599e8c..a68bffdb 100644 --- a/R/Makefile +++ b/R/Makefile @@ -42,6 +42,7 @@ DBS = \ phreeqc.ascii \ pitzer.ascii \ sit.ascii \ + stimela.ascii \ Tipping_Hurley.ascii \ wateq4f.ascii @@ -885,7 +886,7 @@ $(IDEST): $(DEST): mkdir $(DEST) -# Force directory creation everytime make is executed +# Force directory creation every time make is executed # see https://www.cmcrossroads.com/article/making-directories-gnu-make $(shell mkdir -p $(TOPDIR)/R) diff --git a/R/build-databases.R b/R/build-databases.R index 6e651cf6..34c297fc 100644 --- a/R/build-databases.R +++ b/R/build-databases.R @@ -25,6 +25,7 @@ phreeqc_rates.dat <- scan("phreeqc_rates.ascii", PHREEQC_ThermoddemV1.10_15Dec2020.dat <- scan("PHREEQC_ThermoddemV1.10_15Dec2020.ascii", what="", sep="\n") pitzer.dat <- scan("pitzer.ascii", what="", sep="\n") sit.dat <- scan("sit.ascii", what="", sep="\n") +stimela.dat <- scan("stimela.ascii", what="", sep="\n") Tipping_Hurley.dat <- scan("Tipping_Hurley.ascii", what="", sep="\n") phreeqc.dat <- scan("phreeqc.ascii", what="", sep="\n") wateq4f.dat <- scan("wateq4f.ascii", what="", sep="\n") diff --git a/R/phreeqc.R.in b/R/phreeqc.R.in index b53d6655..95532728 100644 --- a/R/phreeqc.R.in +++ b/R/phreeqc.R.in @@ -32,7 +32,7 @@ ##' # plot the results ##' attach(so$n1) ##' title <- "Gypsum-Anhydrite Stability" -##' xlabel <- "Temperature, in degrees celcius" +##' xlabel <- "Temperature, in degrees celsius" ##' ylabel <- "Saturation index" ##' plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel, ##' col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0)) @@ -338,7 +338,7 @@ function() { ##' @useDynLib phreeqc, .registration = TRUE ##' @return TRUE if log messages are currently being stored as a character vector. ##' @family Log -##' @references \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @references \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' phrGetLogStringsOn <- function() { @@ -1386,7 +1386,7 @@ function(nuser, value) { ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage Amm.dat # phrLoadDatabaseString(Amm.dat) ##' @keywords dataset NULL @@ -1401,7 +1401,7 @@ NULL ##' The database has been reformatted for use by \code{\link{phrLoadDatabaseString}}. ##' @docType data ##' @family Databases -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage ColdChem.dat # phrLoadDatabaseString(ColdChem.dat) ##' @keywords dataset NULL @@ -1433,7 +1433,7 @@ NULL ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage ex15.dat # phrLoadDatabaseString(ex15.dat) ##' @keywords dataset NULL @@ -1464,7 +1464,7 @@ NULL ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage iso.dat # phrLoadDatabaseString(iso.dat) ##' @keywords dataset NULL @@ -1481,7 +1481,7 @@ NULL ##' @docType data ##' @family Databases ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation). -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage Kinec_v3.dat # phrLoadDatabaseString(Kinec_v3.dat) ##' @keywords dataset NULL @@ -1498,7 +1498,7 @@ NULL ##' @docType data ##' @family Databases ##' @references Hermanska et al. (2022, 2003) and Oelkers and Addassi (2024, in preparation). -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage Kinec.v2.dat # phrLoadDatabaseString(Kinec.v2.dat) ##' @keywords dataset NULL @@ -1528,7 +1528,7 @@ NULL ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage minteq.dat # phrLoadDatabaseString(minteq.dat) ##' @keywords dataset NULL @@ -1543,7 +1543,7 @@ NULL ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage minteq.v4.dat # phrLoadDatabaseString(minteq.v4.dat) ##' @keywords dataset NULL @@ -1564,7 +1564,7 @@ NULL ##' @family Databases ##' @references Hermanska and others (2023), Palandri and Kharaka (2004), ##' and Sverdrup and others (2019). -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage phreeqc_rates.dat # phrLoadDatabaseString(phreeqc_rates.dat) ##' @keywords dataset NULL @@ -1577,7 +1577,7 @@ NULL ##' @docType data ##' @family Databases ##' @references \url{https://thermoddem.brgm.fr/} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage PHREEQC_ThermoddemV1.10_15Dec2020.dat ##' # phrLoadDatabaseString(PHREEQC_ThermoddemV1.10_15Dec2020.dat) NULL @@ -1593,7 +1593,7 @@ NULL ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage phreeqc.dat # phrLoadDatabaseString(phreeqc.dat) ##' @keywords dataset NULL @@ -1608,7 +1608,7 @@ NULL ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage pitzer.dat # phrLoadDatabaseString(pitzer.dat) ##' @keywords dataset NULL @@ -1624,13 +1624,26 @@ NULL ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage sit.dat # phrLoadDatabaseString(sit.dat) ##' @keywords dataset NULL +##' @name stimela.dat +##' @title The stimela.dat database. +##' @description stimela.dat is a database for use in drinking-water and waste-water +##' treatment from Peter de Moel and Omnisys. The database has been reformatted +##' for use by \code{\link{phrLoadDatabaseString}}. +##' @docType data +##' @family Databases +##' @usage stimela.dat # phrLoadDatabaseString(stimela.dat) +##' @keywords dataset +NULL + + + ##' @name Tipping_Hurley.dat ##' @title The Tipping_Hurley.dat database ##' @description Tipping_Hurley.dat is a database for organic-ligand @@ -1651,7 +1664,7 @@ NULL ##' @docType data ##' @family Databases ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @usage wateq4f.dat # phrLoadDatabaseString(wateq4f.dat) ##' @keywords dataset NULL @@ -1668,7 +1681,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1689,7 +1702,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1721,7 +1734,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1753,7 +1766,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1780,7 +1793,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1806,7 +1819,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1841,7 +1854,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1866,7 +1879,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1905,7 +1918,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1933,7 +1946,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1960,7 +1973,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -1995,7 +2008,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2025,7 +2038,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2058,7 +2071,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2088,7 +2101,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2121,7 +2134,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2153,7 +2166,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2195,7 +2208,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2223,7 +2236,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2259,7 +2272,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2291,7 +2304,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' @@ -2324,7 +2337,7 @@ NULL ##' @docType data ##' @family Examples ##' @references \url{https://pubs.usgs.gov/tm/06/a43/pdf/tm6-A43.pdf} -##' @source \url{http://wwwbrr.cr.usgs.gov/projects/GWC_coupled/phreeqc} +##' @source \url{https://www.usgs.gov/software/phreeqc-version-3/} ##' @keywords dataset ##' @examples ##' diff --git a/R/valgrind.R b/R/valgrind.R index 3d7e3b23..6fe9246e 100644 --- a/R/valgrind.R +++ b/R/valgrind.R @@ -1606,7 +1606,7 @@ so <- phrGetSelectedOutput() # plot the results attach(so$n1) title <- "Gypsum-Anhydrite Stability" -xlabel <- "Temperature, in degrees celcius" +xlabel <- "Temperature, in degrees celsius" ylabel <- "Saturation index" plot(temp.C., si_gypsum, main = title, xlab = xlabel, ylab = ylabel, col = "darkred", xlim = c(25, 75), ylim = c(-0.4, 0.0)) diff --git a/README.md b/README.md new file mode 100644 index 00000000..bb8beafa --- /dev/null +++ b/README.md @@ -0,0 +1 @@ +# IPhreeqc ![workflow](https://github.com/usgs-coupled/iphreeqc/actions/workflows/cmake.yml/badge.svg) diff --git a/database/.github/subtrees.json b/database/.github/subtrees.json new file mode 100644 index 00000000..fe51488c --- /dev/null +++ b/database/.github/subtrees.json @@ -0,0 +1 @@ +[] diff --git a/database/.github/superprojects.json b/database/.github/superprojects.json new file mode 100644 index 00000000..c1048e5a --- /dev/null +++ b/database/.github/superprojects.json @@ -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" + ] + } +} diff --git a/database/.github/workflows/lint-subtrees.yml b/database/.github/workflows/lint-subtrees.yml new file mode 100644 index 00000000..71d8e58f --- /dev/null +++ b/database/.github/workflows/lint-subtrees.yml @@ -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 }} diff --git a/database/.github/workflows/lint-superprojects.yml b/database/.github/workflows/lint-superprojects.yml new file mode 100644 index 00000000..c157704f --- /dev/null +++ b/database/.github/workflows/lint-superprojects.yml @@ -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 + diff --git a/database/.github/workflows/subtree.yml b/database/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/database/.github/workflows/subtree.yml @@ -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 }} diff --git a/database/Amm.dat b/database/Amm.dat index cf78efb0..2b24c8e8 100644 --- a/database/Amm.dat +++ b/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 -# Created 22 May 2024 19:55:37 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat - -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# Amm.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -70,7 +66,7 @@ H+ = H+ -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 # Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. +# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. # For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) @@ -80,7 +76,7 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 @@ -111,9 +107,9 @@ Ca+2 = Ca+2 -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 -gamma 5.26 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 + -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956 + -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762 + -dw 0.794e-9 18 0.681 2.069 0.965 0.271 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -147,10 +143,10 @@ CO3-2 = CO3-2 -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 - -gamma 5 -0.04 - -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 - -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 + -gamma 5.0 -0.04 + -Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl + -viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2 + -dw 1.07e-9 -77.4 10.14 0.5 0.5549 NO3- = NO3- -gamma 3 0 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 @@ -159,7 +155,7 @@ NO3- = NO3- AmmH+ = AmmH+ -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt @@ -174,7 +170,7 @@ F- = F- -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3 0 + -gamma 3 0.045 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 @@ -203,21 +199,21 @@ Mtg = Mtg # CH4 -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44 1146 + -Vm 7 # Pray et al., 1952, IEC 44, 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 - -delta_h 134.79 kcal + -log_k -86.06; -delta_h 138.43 kcal + -analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5 -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -dw 2.35e-9 2 H+ + 2 e- = H2 @@ -308,7 +304,7 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O # -delta_h -187.055 kcal # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 # -dw 1.98e-9 203 1.47 2.644 6.81e-2 AmmH+ = Amm + H+ #NH4+ = NH3 + H+ @@ -316,15 +312,15 @@ AmmH+ = Amm + H+ -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769 -dw 2.28e-9 AmmH+ + SO4-2 = AmmHSO4- #NH4+ + SO4-2 = NH4SO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ - -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 - -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 - -dw 0.9e-9 100 2.1 2 0 + -gamma 3.64 -4.75e-2 + -log_k 1.276; -delta_h -3.24 kcal + -Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289 + -viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61 + -dw 1.56e-9 498 25 0.5 0.684 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -376,13 +372,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+ -log_k 10.91; -delta_h 4.38 kcal -analytic -6.009 3.377e-2 2044 -gamma 6 0 - -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -Vm 3.19 .01 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal - -dw 4.71e-10 - -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt + -gamma 0 4.45e-2 + -log_k 2.14; -delta_h 24.4 + -analytical_expression 1.478 8.29e-3 -538.2 + -vm 2.7 2 2 -3.7 + -dw 4.71e-9 Ca+2 + HSO4- = CaHSO4+ -log_k 1.08 Ca+2 + PO4-3 = CaPO4- @@ -419,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+ -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -gamma 0 0.2 - -log_k 2.42; -delta_h 19 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 8.65 -10.21 29.58 -18.6 1.061 - -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -gamma 0 0.20 + -log_k 2.42; -delta_h 19.0 + -analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 11.92 -27.758 29.752 -10.302 -0.1 + -viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796 -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 -gamma 7 0.047 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 - -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 - -dw 0.845e-9 -200 8 0 0.965 + -log_k 0.52; -delta_h -13.6 + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2 + -viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3 + -dw 1.11e-9 -500 3.5 0.5 0.731 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.1 kcal @@ -457,12 +454,19 @@ Na+ + HCO3- = NaHCO3 -viscosity -4e-2 -2.717 1.67e-5 -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -gamma 5.5 0 - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 - -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 - -dw 1.13e-9 -23 8.5 0.392 0.521 + -gamma 3.5 0.1072 + -log_k 0.94; -delta_h 8.23 + -analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476 + -viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387 + -dw 4e-10 -200 3.5 0.5 0.5 +2 Na+ + SO4-2 = Na2SO4 + -gamma 0 8.85e-2 + -log_k -2.37; -delta_h 82 + -analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl + -Vm 9.405 -15.5 25 8.4 0.25 + -viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175 + -dw 0.8e-9 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 @@ -477,11 +481,11 @@ K+ + HCO3- = KHCO3 -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- -gamma 5.4 0.19 - -log_k 0.6; -delta_h -10.4 kJ + -log_k 1.18; -delta_h 3 -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC - -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 - -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 - -dw 0.9e-9 63 8.48 0 1.8 + -Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497 + -viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195 + -dw 1.22e-9 100 25 0.5 2.5 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 @@ -501,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3 Fe+2 + HCO3- = FeHCO3+ -log_k 2 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.23 kcal - -Vm -13 0 123 + -log_k 2.25; -delta_h 3.23 kcal + -Vm 5.8 6.5 3.7 -3 -0.09 Fe+2 + HSO4- = FeHSO4+ -log_k 1.08 Fe+2 + 2 HS- = Fe(HS)2 @@ -605,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+ -log_k 1.95 -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.37 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -gamma 0 -0.098 + -log_k 1.408; -delta_h 21.55 + -Vm 1.88 6.5 10 -3 0.1 Mn+2 + 2 NO3- = Mn(NO3)2 -log_k 0.6 -delta_h -0.396 kcal @@ -700,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+ -delta_h 5.56 kcal -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 3.457; -delta_h 26.15 + -vm -6.25 24.66 -4.38 10.97 0.5 Sr+2 + H2O = SrOH+ + H+ -log_k -13.29 -gamma 5 0 @@ -819,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2 Zn+2 + HCO3- = ZnHCO3+ -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 - -delta_h 1.36 kcal - -Vm 2.51 0 18.8 + -gamma 0 0.1 + -log_k 2.26; -delta_h 16.15 + -Vm 0.409 6.5 2 -3 0 Zn+2 + 2 SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 + -gamma 0.59 0.1 + -log_k 1.15; -delta_h 17.52 + -Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256 Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2 Br- = ZnBr2 @@ -870,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2 Cd+2 + HCO3- = CdHCO3+ -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 - -delta_h 1.08 kcal - -Vm 10.4 0 57.9 + -gamma 0 0.1 + -log_k 1.016; -delta_h 6.84 + -Vm 2.11 6.5 10 -3 0.1 Cd+2 + 2 SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 + -gamma 5.201 -0.1 + -log_k 2.688; -delta_h 0.19 + -Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5 Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal @@ -995,29 +1001,24 @@ Witherite -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 - -delta_h -0.109 kcal - -analytic 68.2401 0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) + -log_k -4.55; -delta_h -6.70 + -analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.71 kcal - -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 + log_k -4.25; -delta_h -22.4 + -analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 -log_k -6.63 -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -log_k -9.89; -delta_h 11.82 + -analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960 -Vm 52.9 Arcanite K2SO4 = SO4-2 + 2 K+ @@ -1027,12 +1028,14 @@ Arcanite -Vm 65.5 Mirabilite Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + -log_k -0.706; -delta_h 124 + -analytical_expression -53.037 0.1242 4562 # ref. 3 Vm 216 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 - -Vm 52.9 + -log_k 0.65; -delta_h -23.1 + -analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3 + Vm 52.9 Epsomite MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O log_k -1.74; -delta_h 10.57 kJ @@ -1905,7 +1908,6 @@ Pyrolusite 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end - END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. @@ -1947,17 +1949,17 @@ END # Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic). # a0 is the ion-size parameter in the extended Debye-H�ckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. -# For details, consult ref. 1. +# a0 = -gamma x for cations, = 0 for anions (or fitted). +# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: -# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. diff --git a/database/CMakeLists.txt b/database/CMakeLists.txt index 75d594f5..113817fb 100644 --- a/database/CMakeLists.txt +++ b/database/CMakeLists.txt @@ -16,6 +16,7 @@ set(phreeqc_DATABASE phreeqc.dat pitzer.dat sit.dat + stimela.dat Tipping_Hurley.dat wateq4f.dat ) diff --git a/database/Kinec.v2.dat b/database/Kinec.v2.dat index e4c1339b..e3cb6865 100644 --- a/database/Kinec.v2.dat +++ b/database/Kinec.v2.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), # and dissolution rates for other non)-silicate mineral systems using the equations and parameters reported by Oelkers and Addassi (2024, in preparation). diff --git a/database/Kinec_v3.dat b/database/Kinec_v3.dat index ee10681d..93c00232 100644 --- a/database/Kinec_v3.dat +++ b/database/Kinec_v3.dat @@ -1,4 +1,4 @@ -# KINEC_v3.dat - last edited July 23, 2024 by MA and EHO. +# Kinec_v3.dat - last edited July 23, 2024 by MA and EHO. # # This database contains the parameters for calculating mineral dissolution rates for primary and secondary silicate minerals using the equations and parameters reported by Hermanska et al. (2022, 2023), # and dissolution rates for other mineral systems using the equations and parameters reported by Oelkers and addassi (2024*). diff --git a/database/Makefile.am b/database/Makefile.am index abe19d83..df221e25 100644 --- a/database/Makefile.am +++ b/database/Makefile.am @@ -24,5 +24,6 @@ DATABASE=\ phreeqc.dat\ pitzer.dat\ sit.dat\ + stimela.dat\ Tipping_Hurley.dat\ wateq4f.dat diff --git a/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat index 1006f59b..02b98dc6 100644 --- a/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat +++ b/database/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.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 # diff --git a/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat index c27d0cd5..37a27609 100644 --- a/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat +++ b/database/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat @@ -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 # diff --git a/database/OtherDatabases/CEMDATA18.dat b/database/OtherDatabases/CEMDATA18.dat index 80be5ba5..961964fc 100644 --- a/database/OtherDatabases/CEMDATA18.dat +++ b/database/OtherDatabases/CEMDATA18.dat @@ -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 # diff --git a/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat b/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat index 0e6c024f..23d30410 100644 --- a/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat +++ b/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat @@ -61,7 +61,7 @@ SOLUTION_MASTER_SPECIES # # # -# elemen species alk gfw_formula element_gfw atomic Disposition Source of data +# element species alk gfw_formula element_gfw atomic Disposition Source of data # number PMATCHC # H H+ -1.0 H 1.008 # 1 Ele NAGRA NTB 91-17 diff --git a/database/Tipping_Hurley.dat b/database/Tipping_Hurley.dat index 471fe128..80d2f3cb 100644 --- a/database/Tipping_Hurley.dat +++ b/database/Tipping_Hurley.dat @@ -2,77 +2,76 @@ # Created 17 May 2024 14:30:44 # c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "Tipping_Hurley.dat" -# $Id: wateq4f.dat 6895 2012-08-21 18:10:05Z dlpark $ # Revised arsenic data from Archer and Nordstrom (2002) SOLUTION_MASTER_SPECIES -Ag Ag+ 0 107.868 107.868 -Al Al+3 0 26.9815 26.9815 -Alkalinity CO3-2 1 50.05 50.05 -As H3AsO4 -1 74.9216 74.9216 -As(+3) H3AsO3 0 74.9216 74.9216 -As(+5) H3AsO4 -1 74.9216 -B H3BO3 0 10.81 10.81 -Ba Ba+2 0 137.34 137.34 -Br Br- 0 79.904 79.904 -C CO3-2 2 61.0173 12.0111 -C(+4) CO3-2 2 61.0173 -C(-4) CH4 0 16.042 -Ca Ca+2 0 40.08 40.08 -Cd Cd+2 0 112.4 112.4 -Cl Cl- 0 35.453 35.453 -Cs Cs+ 0 132.905 132.905 -Cu Cu+2 0 63.546 63.546 -Cu(+1) Cu+1 0 63.546 -Cu(+2) Cu+2 0 63.546 -E e- 1 0 0 -F F- 0 18.9984 18.9984 -Fe Fe+2 0 55.847 55.847 -Fe(+2) Fe+2 0 55.847 -Fe(+3) Fe+3 -2 55.847 -Fulvate Fulvate-2 0 650 650 -H H+ -1 1.008 1.008 -H(0) H2 0 1.008 -H(1) H+ -1 1.008 -Humate Humate-2 0 2000 2000 -I I- 0 126.9044 126.9044 -K K+ 0 39.102 39.102 -Li Li+ 0 6.939 6.939 -Mg Mg+2 0 24.312 24.312 -Mn Mn+2 0 54.938 54.938 -Mn(2) Mn+2 0 54.938 -Mn(3) Mn+3 0 54.938 -Mn(6) MnO4-2 0 54.938 -Mn(7) MnO4- 0 54.938 -N NO3- 0 14.0067 14.0067 -N(-3) NH4+ 0 14.0067 -N(0) N2 0 14.0067 -N(+3) NO2- 0 14.0067 -N(+5) NO3- 0 14.0067 -Na Na+ 0 22.9898 22.9898 -Ni Ni+2 0 58.71 58.71 -O H2O 0 16 16 -O(-2) H2O 0 18.016 -O(0) O2 0 16 -P PO4-3 2 30.9738 30.9738 -Pb Pb+2 0 207.19 207.19 -Rb Rb+ 0 85.47 85.47 -S SO4-2 0 96.0616 32.064 -S(-2) H2S 0 32.064 -S(6) SO4-2 0 96.0616 -Se SeO4-2 0 78.96 78.96 -Se(-2) HSe- 0 78.96 -Se(4) SeO3-2 0 78.96 -Se(6) SeO4-2 0 78.96 -Si H4SiO4 0 60.0843 28.0843 -Sr Sr+2 0 87.62 87.62 -Zn Zn+2 0 65.37 65.37 -U UO2+2 0 238.029 238.029 -U(3) U+3 0 238.029 238.029 -U(4) U+4 0 238.029 238.029 -U(5) UO2+ 0 238.029 238.029 -U(6) UO2+2 0 238.029 238.029 +Ag Ag+ 0.0 107.868 107.868 +Al Al+3 0.0 26.9815 26.9815 +Alkalinity CO3-2 1.0 50.05 50.05 +As H3AsO4 -1.0 74.9216 74.9216 +As(+3) H3AsO3 0.0 74.9216 74.9216 +As(+5) H3AsO4 -1.0 74.9216 +B H3BO3 0.0 10.81 10.81 +Ba Ba+2 0.0 137.34 137.34 +Br Br- 0.0 79.904 79.904 +C CO3-2 2.0 61.0173 12.0111 +C(+4) CO3-2 2.0 61.0173 +C(-4) CH4 0.0 16.042 +Ca Ca+2 0.0 40.08 40.08 +Cd Cd+2 0.0 112.4 112.4 +Cl Cl- 0.0 35.453 35.453 +Cs Cs+ 0.0 132.905 132.905 +Cu Cu+2 0.0 63.546 63.546 +Cu(+1) Cu+1 0.0 63.546 +Cu(+2) Cu+2 0.0 63.546 +E e- 0.0 0.0 0.0 +F F- 0.0 18.9984 18.9984 +Fe Fe+2 0.0 55.847 55.847 +Fe(+2) Fe+2 0.0 55.847 +Fe(+3) Fe+3 -2.0 55.847 +Fulvate Fulvate-2 0.0 650. 650. +H H+ -1. 1.008 1.008 +H(0) H2 0.0 1.008 +H(1) H+ -1. 1.008 +Humate Humate-2 0.0 2000. 2000. +I I- 0.0 126.9044 126.9044 +K K+ 0.0 39.102 39.102 +Li Li+ 0.0 6.939 6.939 +Mg Mg+2 0.0 24.312 24.312 +Mn Mn+2 0.0 54.938 54.938 +Mn(2) Mn+2 0.0 54.938 +Mn(3) Mn+3 0.0 54.938 +Mn(6) MnO4-2 0.0 54.938 +Mn(7) MnO4- 0.0 54.938 +N NO3- 0.0 14.0067 14.0067 +N(-3) NH4+ 0.0 14.0067 +N(0) N2 0.0 14.0067 +N(+3) NO2- 0.0 14.0067 +N(+5) NO3- 0.0 14.0067 +Na Na+ 0.0 22.9898 22.9898 +Ni Ni+2 0.0 58.71 58.71 +O H2O 0.0 16.00 16.00 +O(-2) H2O 0.0 18.016 +O(0) O2 0.0 16.00 +P PO4-3 2.0 30.9738 30.9738 +Pb Pb+2 0.0 207.19 207.19 +Rb Rb+ 0.0 85.47 85.47 +S SO4-2 0.0 96.0616 32.064 +S(-2) H2S 0.0 32.064 +S(6) SO4-2 0.0 96.0616 +Se SeO4-2 0.0 78.96 78.96 +Se(-2) HSe- 0.0 78.96 +Se(4) SeO3-2 0.0 78.96 +Se(6) SeO4-2 0.0 78.96 +Si H4SiO4 0.0 60.0843 28.0843 +Sr Sr+2 0.0 87.62 87.62 +Zn Zn+2 0.0 65.37 65.37 +U UO2+2 0.0 238.0290 238.0290 +U(3) U+3 0.0 238.0290 238.0290 +U(4) U+4 0.0 238.0290 238.0290 +U(5) UO2+ 0.0 238.0290 238.0290 +U(6) UO2+2 0.0 238.0290 238.0290 SOLUTION_SPECIES diff --git a/database/iso.dat b/database/iso.dat index c922df33..8ab59d2f 100644 --- a/database/iso.dat +++ b/database/iso.dat @@ -3,38 +3,38 @@ # c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "iso.dat" SOLUTION_MASTER_SPECIES -E e- 1 0 0 -H H3O+ -1 H 1.008 -H(0) H2 0 H -H(1) H3O+ -1 H -O H2O 0 O 16 -O(0) O2 0 O -O(-2) H2O 0 O -Ca Ca+2 0 Ca 40.08 -Mg Mg+2 0 Mg 24.312 -Na Na+ 0 Na 22.9898 -K K+ 0 K 39.102 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2 Fe -Al Al+3 0 Al 26.9815 -Si H4SiO4 0 SiO2 28.0843 -Cl Cl- 0 Cl 35.453 -C CO2 0 HCO3 12.0111 -C(4) CO2 0 HCO3 -C(-4) CH4 0 CH4 -S SO4-2 0 S 31.972 -S(6) SO4-2 0 SO4 -S(-2) HS- 1 S -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N -N(+3) NO2- 0 N -N(0) N2 0 N -N(-3) NH4+ 0 N -P PO4-3 2 P 30.9738 -F F- 0 F 18.9984 -Br Br- 0 Br 79.904 -Alkalinity CO2 0 50.05 50.05 +E e- 1 0 0 +H H3O+ -1 H 1.008 +H(0) H2 0 H +H(1) H3O+ -1 H +O H2O 0 O 16 +O(0) O2 0 O +O(-2) H2O 0 O +Ca Ca+2 0 Ca 40.08 +Mg Mg+2 0 Mg 24.312 +Na Na+ 0 Na 22.9898 +K K+ 0 K 39.102 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Al Al+3 0 Al 26.9815 +Si H4SiO4 0 SiO2 28.0843 +Cl Cl- 0 Cl 35.453 +C CO2 0 HCO3 12.0111 +C(4) CO2 0 HCO3 +C(-4) CH4 0 CH4 +S SO4-2 0 S 31.972 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N +P PO4-3 2 P 30.9738 +F F- 0 F 18.9984 +Br Br- 0 Br 79.904 +Alkalinity CO2 0 50.05 50.05 SOLUTION_SPECIES H3O+ = H3O+ @@ -639,11 +639,11 @@ CO2(g) O2(g) O2 = O2 -# log_k -2.960 -# delta_h -1.844 kcal - # log K from llnl.dat Dec 8, 2010 - log_k -2.8983 - -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 +# log_k -2.960 +# delta_h -1.844 kcal + # log K from llnl.dat Dec 8, 2010 + log_k -2.8983 + -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 H2(g) H2 = H2 @@ -1122,8 +1122,8 @@ ISOTOPE_ALPHAS # N2(aq) Alpha_15N_N2(aq)/NO3- Log_alpha_15N_N2(aq)/NO3- # NH3(aq) - Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l) - Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l) + Alpha_D_NH3(aq)/H2O(l) Log_alpha_D_NH3(aq)/H2O(l) + Alpha_T_NH3(aq)/H2O(l) Log_alpha_T_NH3(aq)/H2O(l) Alpha_15N_NH3(aq)/NO3- Log_alpha_15N_NH3(aq)/NO3- # NH4+ Alpha_D_NH4+/H2O(l) Log_alpha_D_NH4+/H2O(l) diff --git a/database/llnl.dat b/database/llnl.dat index 64b2c231..37725f06 100644 --- a/database/llnl.dat +++ b/database/llnl.dat @@ -44,684 +44,684 @@ NAMED_EXPRESSIONS # formation of O2 from H2O # 2H2O = O2 + 4H+ + 4e- # - Log_K_O2 - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 -# Enthalpy of formation: -2.9 kcal/mol - -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 -# Range: 0-300 + Log_K_O2 + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol + -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 +# Range: 0-300 SOLUTION_MASTER_SPECIES -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw -Acetate HAcetate 0 Acetate 59 -Ag Ag+ 0 Ag 107.8682 -Ag(1) Ag+ 0 Ag -Ag(2) Ag+2 0 Ag -Al Al+3 0 Al 26.9815 -Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 -Am Am+3 0 Am 243 -Am(+2) Am+2 0 Am -Am(+3) Am+3 0 Am -Am(+4) Am+4 0 Am -Am(+5) AmO2+ 0 Am -Am(+6) AmO2+2 0 Am -Ar Ar 0 Ar 39.948 -As H2AsO4- 0 As 74.9216 -As(-3) AsH3 0 As -As(+3) H2AsO3- 0 As -As(+5) H2AsO4- 0 As -Au Au+ 0 Au 196.9665 -Au(+1) Au+ 0 Au -Au(+3) Au+3 0 Au -#B H3BO3 0.0 B 10.811 -B B(OH)3 0 B 10.811 -B(3) B(OH)3 0 B -B(-5) BH4- 0 B -Ba Ba+2 0 Ba 137.327 -Be Be+2 0 Be 9.0122 -Br Br- 0 Br 79.904 -Br(-03) Br3- 0 Br -Br(-1) Br- 0 Br -Br(0) Br2 0 Br -Br(1) BrO- 0 Br -Br(5) BrO3- 0 Br -Br(7) BrO4- 0 Br -C(-4) CH4 0 CH4 -C(-3) C2H6 0 C2H6 -C(-2) C2H4 0 C2H4 -C HCO3- 1 HCO3 12.011 -C(+2) CO 0 C -C(+4) HCO3- 1 HCO3 -Ca Ca+2 0 Ca 40.078 -Cyanide Cyanide- 1 CN 26 -Cd Cd+2 0 Cd 112.411 -Ce Ce+3 0 Ce 140.115 -Ce(+2) Ce+2 0 Ce -Ce(+3) Ce+3 0 Ce -Ce(+4) Ce+4 0 Ce -Cl Cl- 0 Cl 35.4527 -Cl(-1) Cl- 0 Cl -Cl(1) ClO- 0 Cl -Cl(3) ClO2- 0 Cl -Cl(5) ClO3- 0 Cl -Cl(7) ClO4- 0 Cl -Co Co+2 0 Co 58.9332 -Co(+2) Co+2 0 Co -Co(+3) Co+3 0 Co -Cr CrO4-2 0 CrO4-2 51.9961 -Cr(+2) Cr+2 0 Cr -Cr(+3) Cr+3 0 Cr -Cr(+5) CrO4-3 0 Cr -Cr(+6) CrO4-2 0 Cr -Cs Cs+ 0 Cs 132.9054 -Cu Cu+2 0 Cu 63.546 -Cu(+1) Cu+1 0 Cu -Cu(+2) Cu+2 0 Cu -Dy Dy+3 0 Dy 162.5 -Dy(+2) Dy+2 0 Dy -Dy(+3) Dy+3 0 Dy -E e- 1 0 0 -Er Er+3 0 Er 167.26 -Er(+2) Er+2 0 Er -Er(+3) Er+3 0 Er -Ethylene Ethylene 0 Ethylene 28.0536 -Eu Eu+3 0 Eu 151.965 -Eu(+2) Eu+2 0 Eu -Eu(+3) Eu+3 0 Eu -F F- 0 F 18.9984 -Fe Fe+2 0 Fe 55.847 -Fe(+2) Fe+2 0 Fe -Fe(+3) Fe+3 -2 Fe -Ga Ga+3 0 Ga 69.723 -Gd Gd+3 0 Gd 157.25 -Gd(+2) Gd+2 0 Gd -Gd(+3) Gd+3 0 Gd -H H+ -1 H 1.0079 -H(0) H2 0 H -H(+1) H+ -1 0 -He He 0 He 4.0026 -He(0) He 0 He -Hf Hf+4 0 Hf 178.49 -Hg Hg+2 0 Hg 200.59 -Hg(+1) Hg2+2 0 Hg -Hg(+2) Hg+2 0 Hg -Ho Ho+3 0 Ho 164.9303 -Ho(+2) Ho+2 0 Ho -Ho(+3) Ho+3 0 Ho -I I- 0 I 126.9045 -I(-03) I3- 0 I -I(-1) I- 0 I -I(+1) IO- 0 I -I(+5) IO3- 0 I -I(+7) IO4- 0 I -In In+3 0 In 114.82 -K K+ 0 K 39.0983 -Kr Kr 0 Kr 83.8 -Kr(0) Kr 0 Kr -La La+3 0 La 138.9055 -La(2) La+2 0 La -La(3) La+3 0 La -Li Li+ 0 Li 6.941 -Lu Lu+3 0 Lu 174.967 -Mg Mg+2 0 Mg 24.305 -Mn Mn+2 0 Mn 54.938 -Mn(+2) Mn+2 0 Mn -Mn(+3) Mn+3 0 Mn -Mn(+6) MnO4-2 0 Mn -Mn(+7) MnO4- 0 Mn -Mo MoO4-2 0 Mo 95.94 -N NH3 1 N 14.0067 -N(-3) NH3 1 N -N(-03) N3- 0 N -N(0) N2 0 N -N(+3) NO2- 0 N -N(+5) NO3- 0 N -Na Na+ 0 Na 22.9898 -Nd Nd+3 0 Nd 144.24 -Nd(+2) Nd+2 0 Nd -Nd(+3) Nd+3 0 Nd -Ne Ne 0 Ne 20.1797 -#Ne(0) Ne 0.0 Ne -Ni Ni+2 0 Ni 58.69 -Np Np+4 0 Np 237.048 -Np(+3) Np+3 0 Np -Np(+4) Np+4 0 Np -Np(+5) NpO2+ 0 Np -Np(+6) NpO2+2 0 Np -O H2O 0 O 15.994 -O(-2) H2O 0 0 -O(0) O2 0 O -O_phthalate O_phthalate-2 0 1 1 -P HPO4-2 2 P 30.9738 -P(-3) PH4+ 0 P -P(5) HPO4-2 2 P -Pb Pb+2 0 Pb 207.2 -Pb(+2) Pb+2 0 Pb -Pb(+4) Pb+4 0 Pb -Pd Pd+2 0 Pd 106.42 -Pm Pm+3 0 Pm 147 -Pm(+2) Pm+2 0 Pm -Pm(+3) Pm+3 0 Pm -Pr Pr+3 0 Pr 140.9076 -Pr(+2) Pr+2 0 Pr -Pr(+3) Pr+3 0 Pr -Pu Pu+4 0 Pu 244 -Pu(+3) Pu+3 0 Pu -Pu(+4) Pu+4 0 Pu -Pu(+5) PuO2+ 0 Pu -Pu(+6) PuO2+2 0 Pu -Ra Ra+2 0 Ra 226.025 -Rb Rb+ 0 Rb 85.4678 -Re ReO4- 0 Re 186.207 -Rn Rn 0 Rn 222 -Ru RuO4-2 0 Ru 101.07 -Ru(+2) Ru+2 0 Ru -Ru(+3) Ru+3 0 Ru -Ru(+4) Ru(OH)2+2 0 Ru -Ru(+6) RuO4-2 0 Ru -Ru(+7) RuO4- 0 Ru -Ru(+8) RuO4 0 Ru -S SO4-2 0 SO4 32.066 -S(-2) HS- 1 S -S(+2) S2O3-2 0 S -S(+3) S2O4-2 0 S -S(+4) SO3-2 0 S -S(+5) S2O5-2 0 S -S(+6) SO4-2 0 SO4 -S(+7) S2O8-2 0 S -S(+8) HSO5- 0 S -Sb Sb(OH)3 0 Sb 121.75 -Sc Sc+3 0 Sc 44.9559 -Se SeO3-2 0 Se 78.96 -Se(-2) HSe- 0 Se -Se(+4) SeO3-2 0 Se -Se(+6) SeO4-2 0 Se -Si SiO2 0 SiO2 28.0855 -Sm Sm+3 0 Sm 150.36 -Sm(+2) Sm+2 0 Sm -Sm(+3) Sm+3 0 Sm -Sn Sn+2 0 Sn 118.71 -Sn(+2) Sn+2 0 Sn -Sn(+4) Sn+4 0 Sn -Sr Sr+2 0 Sr 87.62 -Tb Tb+3 0 Tb 158.9253 -Tb(+2) Tb+2 0 Tb -Tb(+3) Tb+3 0 Tb -Tc TcO4- 0 Tc 98 -Tc(+3) Tc+3 0 Tc -Tc(+4) TcO+2 0 Tc -Tc(+5) TcO4-3 0 Tc -Tc(+6) TcO4-2 0 Tc -Tc(+7) TcO4- 0 Tc -Thiocyanate Thiocyanate- 0 SCN 58 -Th Th+4 0 Th 232.0381 -Ti Ti(OH)4 0 Ti 47.88 -Tl Tl+ 0 Tl 204.3833 -Tl(+1) Tl+ 0 Tl -Tl(+3) Tl+3 0 Tl -Tm Tm+3 0 Tm 168.9342 -Tm(+2) Tm+2 0 Tm -Tm(+3) Tm+3 0 Tm -U UO2+2 0 U 238.0289 -U(+3) U+3 0 U -U(+4) U+4 0 U -U(+5) UO2+ 0 U -U(+6) UO2+2 0 U -V VO+2 0 V 50.9415 -V(+3) V+3 0 V -V(+4) VO+2 0 V -V(+5) VO2+ 0 V -W WO4-2 0 W 183.85 -Xe Xe 0 Xe 131.29 -Xe(0) Xe 0 Xe -Y Y+3 0 Y 88.9059 -Yb Yb+3 0 Yb 173.04 -Yb(+2) Yb+2 0 Yb -Yb(+3) Yb+3 0 Yb -Zn Zn+2 0 Zn 65.39 -Zr Zr(OH)2+2 0 Zr 91.224 +Acetate HAcetate 0 Acetate 59 +Ag Ag+ 0 Ag 107.8682 +Ag(1) Ag+ 0 Ag +Ag(2) Ag+2 0 Ag +Al Al+3 0 Al 26.9815 +Alkalinity HCO3- 1 Ca0.5(CO3)0.5 50.05 +Am Am+3 0 Am 243 +Am(+2) Am+2 0 Am +Am(+3) Am+3 0 Am +Am(+4) Am+4 0 Am +Am(+5) AmO2+ 0 Am +Am(+6) AmO2+2 0 Am +Ar Ar 0 Ar 39.948 +As H2AsO4- 0 As 74.9216 +As(-3) AsH3 0 As +As(+3) H2AsO3- 0 As +As(+5) H2AsO4- 0 As +Au Au+ 0 Au 196.9665 +Au(+1) Au+ 0 Au +Au(+3) Au+3 0 Au +#B H3BO3 0.0 B 10.811 +B B(OH)3 0 B 10.811 +B(3) B(OH)3 0 B +B(-5) BH4- 0 B +Ba Ba+2 0 Ba 137.327 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.904 +Br(-03) Br3- 0 Br +Br(-1) Br- 0 Br +Br(0) Br2 0 Br +Br(1) BrO- 0 Br +Br(5) BrO3- 0 Br +Br(7) BrO4- 0 Br +C(-4) CH4 0 CH4 +C(-3) C2H6 0 C2H6 +C(-2) C2H4 0 C2H4 +C HCO3- 1 HCO3 12.011 +C(+2) CO 0 C +C(+4) HCO3- 1 HCO3 +Ca Ca+2 0 Ca 40.078 +Cyanide Cyanide- 1 CN 26 +Cd Cd+2 0 Cd 112.411 +Ce Ce+3 0 Ce 140.115 +Ce(+2) Ce+2 0 Ce +Ce(+3) Ce+3 0 Ce +Ce(+4) Ce+4 0 Ce +Cl Cl- 0 Cl 35.4527 +Cl(-1) Cl- 0 Cl +Cl(1) ClO- 0 Cl +Cl(3) ClO2- 0 Cl +Cl(5) ClO3- 0 Cl +Cl(7) ClO4- 0 Cl +Co Co+2 0 Co 58.9332 +Co(+2) Co+2 0 Co +Co(+3) Co+3 0 Co +Cr CrO4-2 0 CrO4-2 51.9961 +Cr(+2) Cr+2 0 Cr +Cr(+3) Cr+3 0 Cr +Cr(+5) CrO4-3 0 Cr +Cr(+6) CrO4-2 0 Cr +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.546 +Cu(+1) Cu+1 0 Cu +Cu(+2) Cu+2 0 Cu +Dy Dy+3 0 Dy 162.5 +Dy(+2) Dy+2 0 Dy +Dy(+3) Dy+3 0 Dy +E e- 1 0 0 +Er Er+3 0 Er 167.26 +Er(+2) Er+2 0 Er +Er(+3) Er+3 0 Er +Ethylene Ethylene 0 Ethylene 28.0536 +Eu Eu+3 0 Eu 151.965 +Eu(+2) Eu+2 0 Eu +Eu(+3) Eu+3 0 Eu +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Ga Ga+3 0 Ga 69.723 +Gd Gd+3 0 Gd 157.25 +Gd(+2) Gd+2 0 Gd +Gd(+3) Gd+3 0 Gd +H H+ -1 H 1.0079 +H(0) H2 0 H +H(+1) H+ -1 0 +He He 0 He 4.0026 +He(0) He 0 He +Hf Hf+4 0 Hf 178.49 +Hg Hg+2 0 Hg 200.59 +Hg(+1) Hg2+2 0 Hg +Hg(+2) Hg+2 0 Hg +Ho Ho+3 0 Ho 164.9303 +Ho(+2) Ho+2 0 Ho +Ho(+3) Ho+3 0 Ho +I I- 0 I 126.9045 +I(-03) I3- 0 I +I(-1) I- 0 I +I(+1) IO- 0 I +I(+5) IO3- 0 I +I(+7) IO4- 0 I +In In+3 0 In 114.82 +K K+ 0 K 39.0983 +Kr Kr 0 Kr 83.8 +Kr(0) Kr 0 Kr +La La+3 0 La 138.9055 +La(2) La+2 0 La +La(3) La+3 0 La +Li Li+ 0 Li 6.941 +Lu Lu+3 0 Lu 174.967 +Mg Mg+2 0 Mg 24.305 +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Mn(+6) MnO4-2 0 Mn +Mn(+7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NH3 1 N 14.0067 +N(-3) NH3 1 N +N(-03) N3- 0 N +N(0) N2 0 N +N(+3) NO2- 0 N +N(+5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Nd Nd+3 0 Nd 144.24 +Nd(+2) Nd+2 0 Nd +Nd(+3) Nd+3 0 Nd +Ne Ne 0 Ne 20.1797 +#Ne(0) Ne 0.0 Ne +Ni Ni+2 0 Ni 58.69 +Np Np+4 0 Np 237.048 +Np(+3) Np+3 0 Np +Np(+4) Np+4 0 Np +Np(+5) NpO2+ 0 Np +Np(+6) NpO2+2 0 Np +O H2O 0 O 15.994 +O(-2) H2O 0 0 +O(0) O2 0 O +O_phthalate O_phthalate-2 0 1 1 +P HPO4-2 2 P 30.9738 +P(-3) PH4+ 0 P +P(5) HPO4-2 2 P +Pb Pb+2 0 Pb 207.2 +Pb(+2) Pb+2 0 Pb +Pb(+4) Pb+4 0 Pb +Pd Pd+2 0 Pd 106.42 +Pm Pm+3 0 Pm 147 +Pm(+2) Pm+2 0 Pm +Pm(+3) Pm+3 0 Pm +Pr Pr+3 0 Pr 140.9076 +Pr(+2) Pr+2 0 Pr +Pr(+3) Pr+3 0 Pr +Pu Pu+4 0 Pu 244 +Pu(+3) Pu+3 0 Pu +Pu(+4) Pu+4 0 Pu +Pu(+5) PuO2+ 0 Pu +Pu(+6) PuO2+2 0 Pu +Ra Ra+2 0 Ra 226.025 +Rb Rb+ 0 Rb 85.4678 +Re ReO4- 0 Re 186.207 +Rn Rn 0 Rn 222 +Ru RuO4-2 0 Ru 101.07 +Ru(+2) Ru+2 0 Ru +Ru(+3) Ru+3 0 Ru +Ru(+4) Ru(OH)2+2 0 Ru +Ru(+6) RuO4-2 0 Ru +Ru(+7) RuO4- 0 Ru +Ru(+8) RuO4 0 Ru +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +S(+2) S2O3-2 0 S +S(+3) S2O4-2 0 S +S(+4) SO3-2 0 S +S(+5) S2O5-2 0 S +S(+6) SO4-2 0 SO4 +S(+7) S2O8-2 0 S +S(+8) HSO5- 0 S +Sb Sb(OH)3 0 Sb 121.75 +Sc Sc+3 0 Sc 44.9559 +Se SeO3-2 0 Se 78.96 +Se(-2) HSe- 0 Se +Se(+4) SeO3-2 0 Se +Se(+6) SeO4-2 0 Se +Si SiO2 0 SiO2 28.0855 +Sm Sm+3 0 Sm 150.36 +Sm(+2) Sm+2 0 Sm +Sm(+3) Sm+3 0 Sm +Sn Sn+2 0 Sn 118.71 +Sn(+2) Sn+2 0 Sn +Sn(+4) Sn+4 0 Sn +Sr Sr+2 0 Sr 87.62 +Tb Tb+3 0 Tb 158.9253 +Tb(+2) Tb+2 0 Tb +Tb(+3) Tb+3 0 Tb +Tc TcO4- 0 Tc 98 +Tc(+3) Tc+3 0 Tc +Tc(+4) TcO+2 0 Tc +Tc(+5) TcO4-3 0 Tc +Tc(+6) TcO4-2 0 Tc +Tc(+7) TcO4- 0 Tc +Thiocyanate Thiocyanate- 0 SCN 58 +Th Th+4 0 Th 232.0381 +Ti Ti(OH)4 0 Ti 47.88 +Tl Tl+ 0 Tl 204.3833 +Tl(+1) Tl+ 0 Tl +Tl(+3) Tl+3 0 Tl +Tm Tm+3 0 Tm 168.9342 +Tm(+2) Tm+2 0 Tm +Tm(+3) Tm+3 0 Tm +U UO2+2 0 U 238.0289 +U(+3) U+3 0 U +U(+4) U+4 0 U +U(+5) UO2+ 0 U +U(+6) UO2+2 0 U +V VO+2 0 V 50.9415 +V(+3) V+3 0 V +V(+4) VO+2 0 V +V(+5) VO2+ 0 V +W WO4-2 0 W 183.85 +Xe Xe 0 Xe 131.29 +Xe(0) Xe 0 Xe +Y Y+3 0 Y 88.9059 +Yb Yb+3 0 Yb 173.04 +Yb(+2) Yb+2 0 Yb +Yb(+3) Yb+3 0 Yb +Zn Zn+2 0 Zn 65.39 +Zr Zr(OH)2+2 0 Zr 91.224 SOLUTION_SPECIES HAcetate = HAcetate - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate -# Enthalpy of formation: -116.1 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HAcetate +# Enthalpy of formation: -116.1 kcal/mol Ag+ = Ag+ - -llnl_gamma 2.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ -# Enthalpy of formation: 25.275 kcal/mol + -llnl_gamma 2.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ag+ +# Enthalpy of formation: 25.275 kcal/mol Al+3 = Al+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 -# Enthalpy of formation: -128.681 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Al+3 +# Enthalpy of formation: -128.681 kcal/mol Am+3 = Am+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 -# Enthalpy of formation: -616.7 kJ/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Am+3 +# Enthalpy of formation: -616.7 kJ/mol Ar = Ar - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar -# Enthalpy of formation: -2.87 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ar +# Enthalpy of formation: -2.87 kcal/mol Au+ = Au+ - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ -# Enthalpy of formation: 47.58 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Au+ +# Enthalpy of formation: 47.58 kcal/mol B(OH)3 = B(OH)3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 -# Enthalpy of formation: -256.82 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction B(OH)3 +# Enthalpy of formation: -256.82 kcal/mol Ba+2 = Ba+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 -# Enthalpy of formation: -128.5 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ba+2 +# Enthalpy of formation: -128.5 kcal/mol Be+2 = Be+2 - -llnl_gamma 8 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 -# Enthalpy of formation: -91.5 kcal/mol + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Be+2 +# Enthalpy of formation: -91.5 kcal/mol Br- = Br- - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- -# Enthalpy of formation: -29.04 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Br- +# Enthalpy of formation: -29.04 kcal/mol Ca+2 = Ca+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 -# Enthalpy of formation: -129.8 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ca+2 +# Enthalpy of formation: -129.8 kcal/mol Cd+2 = Cd+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 -# Enthalpy of formation: -18.14 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cd+2 +# Enthalpy of formation: -18.14 kcal/mol Ce+3 = Ce+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 -# Enthalpy of formation: -167.4 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ce+3 +# Enthalpy of formation: -167.4 kcal/mol Cl- = Cl- - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- -# Enthalpy of formation: -39.933 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cl- +# Enthalpy of formation: -39.933 kcal/mol Co+2 = Co+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 -# Enthalpy of formation: -13.9 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Co+2 +# Enthalpy of formation: -13.9 kcal/mol CrO4-2 = CrO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 -# Enthalpy of formation: -210.6 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction CrO4-2 +# Enthalpy of formation: -210.6 kcal/mol Cs+ = Cs+ - -llnl_gamma 2.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ -# Enthalpy of formation: -61.67 kcal/mol + -llnl_gamma 2.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cs+ +# Enthalpy of formation: -61.67 kcal/mol Cu+2 = Cu+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 -# Enthalpy of formation: 15.7 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Cu+2 +# Enthalpy of formation: 15.7 kcal/mol Dy+3 = Dy+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 -# Enthalpy of formation: -166.5 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Dy+3 +# Enthalpy of formation: -166.5 kcal/mol e- = e- - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- -# Enthalpy of formation: -0 kJ/mol + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction e- +# Enthalpy of formation: -0 kJ/mol Er+3 = Er+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 -# Enthalpy of formation: -168.5 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Er+3 +# Enthalpy of formation: -168.5 kcal/mol Ethylene = Ethylene - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene -# Enthalpy of formation: 8.57 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ethylene +# Enthalpy of formation: 8.57 kcal/mol Eu+3 = Eu+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 -# Enthalpy of formation: -144.7 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Eu+3 +# Enthalpy of formation: -144.7 kcal/mol F- = F- - -llnl_gamma 3.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- -# Enthalpy of formation: -80.15 kcal/mol + -llnl_gamma 3.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction F- +# Enthalpy of formation: -80.15 kcal/mol Fe+2 = Fe+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 -# Enthalpy of formation: -22.05 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Fe+2 +# Enthalpy of formation: -22.05 kcal/mol Ga+3 = Ga+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 -# Enthalpy of formation: -50.6 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ga+3 +# Enthalpy of formation: -50.6 kcal/mol Gd+3 = Gd+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 -# Enthalpy of formation: -164.2 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Gd+3 +# Enthalpy of formation: -164.2 kcal/mol H+ = H+ - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ -# Enthalpy of formation: -0 kJ/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H+ +# Enthalpy of formation: -0 kJ/mol He = He - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction He -# Enthalpy of formation: -0.15 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction He +# Enthalpy of formation: -0.15 kcal/mol H2AsO4- = H2AsO4- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- -# Enthalpy of formation: -217.39 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2AsO4- +# Enthalpy of formation: -217.39 kcal/mol HCO3- = HCO3- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- -# Enthalpy of formation: -164.898 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HCO3- +# Enthalpy of formation: -164.898 kcal/mol HPO4-2 = HPO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 -# Enthalpy of formation: -308.815 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction HPO4-2 +# Enthalpy of formation: -308.815 kcal/mol Hf+4 = Hf+4 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 -# Enthalpy of formation: -0 kcal/mol + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf+4 +# Enthalpy of formation: -0 kcal/mol Hg+2 = Hg+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 -# Enthalpy of formation: 40.67 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Hg+2 +# Enthalpy of formation: 40.67 kcal/mol Ho+3 = Ho+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 -# Enthalpy of formation: -169 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ho+3 +# Enthalpy of formation: -169 kcal/mol I- = I- - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- -# Enthalpy of formation: -13.6 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction I- +# Enthalpy of formation: -13.6 kcal/mol In+3 = In+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 -# Enthalpy of formation: -25 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction In+3 +# Enthalpy of formation: -25 kcal/mol K+ = K+ - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ -# Enthalpy of formation: -60.27 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction K+ +# Enthalpy of formation: -60.27 kcal/mol Kr = Kr - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr -# Enthalpy of formation: -3.65 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Kr +# Enthalpy of formation: -3.65 kcal/mol La+3 = La+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 -# Enthalpy of formation: -169.6 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction La+3 +# Enthalpy of formation: -169.6 kcal/mol Li+ = Li+ - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ -# Enthalpy of formation: -66.552 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Li+ +# Enthalpy of formation: -66.552 kcal/mol Lu+3 = Lu+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 -# Enthalpy of formation: -167.9 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Lu+3 +# Enthalpy of formation: -167.9 kcal/mol Mg+2 = Mg+2 - -llnl_gamma 8 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 -# Enthalpy of formation: -111.367 kcal/mol + -llnl_gamma 8 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mg+2 +# Enthalpy of formation: -111.367 kcal/mol Mn+2 = Mn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 -# Enthalpy of formation: -52.724 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Mn+2 +# Enthalpy of formation: -52.724 kcal/mol MoO4-2 = MoO4-2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 -# Enthalpy of formation: -238.5 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction MoO4-2 +# Enthalpy of formation: -238.5 kcal/mol NH3 = NH3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 -# Enthalpy of formation: -19.44 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction NH3 +# Enthalpy of formation: -19.44 kcal/mol Na+ = Na+ - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ -# Enthalpy of formation: -57.433 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Na+ +# Enthalpy of formation: -57.433 kcal/mol Nd+3 = Nd+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 -# Enthalpy of formation: -166.5 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Nd+3 +# Enthalpy of formation: -166.5 kcal/mol Ne = Ne - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne -# Enthalpy of formation: -0.87 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ne +# Enthalpy of formation: -0.87 kcal/mol Ni+2 = Ni+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 -# Enthalpy of formation: -12.9 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ni+2 +# Enthalpy of formation: -12.9 kcal/mol Np+4 = Np+4 - -llnl_gamma 5.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 -# Enthalpy of formation: -556.001 kJ/mol + -llnl_gamma 5.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Np+4 +# Enthalpy of formation: -556.001 kJ/mol H2O = H2O - -llnl_gamma 3 + -llnl_gamma 3 log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O -# Enthalpy of formation: -68.317 kcal/mol + -delta_H 0 kJ/mol # Calculated enthalpy of reaction H2O +# Enthalpy of formation: -68.317 kcal/mol O_phthalate-2 = O_phthalate-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 -# Enthalpy of formation: -0 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction O_phthalate-2 +# Enthalpy of formation: -0 kcal/mol Pb+2 = Pb+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 -# Enthalpy of formation: 0.22 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pb+2 +# Enthalpy of formation: 0.22 kcal/mol Pd+2 = Pd+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 -# Enthalpy of formation: 42.08 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pd+2 +# Enthalpy of formation: 42.08 kcal/mol Pm+3 = Pm+3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 -# Enthalpy of formation: -688 kJ/mol + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pm+3 +# Enthalpy of formation: -688 kJ/mol Pr+3 = Pr+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 -# Enthalpy of formation: -168.8 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pr+3 +# Enthalpy of formation: -168.8 kcal/mol Pu+4 = Pu+4 - -llnl_gamma 5.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 -# Enthalpy of formation: -535.893 kJ/mol + -llnl_gamma 5.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Pu+4 +# Enthalpy of formation: -535.893 kJ/mol Ra+2 = Ra+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 -# Enthalpy of formation: -126.1 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Ra+2 +# Enthalpy of formation: -126.1 kcal/mol Rb+ = Rb+ - -llnl_gamma 2.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ -# Enthalpy of formation: -60.02 kcal/mol + -llnl_gamma 2.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rb+ +# Enthalpy of formation: -60.02 kcal/mol ReO4- = ReO4- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- -# Enthalpy of formation: -188.2 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction ReO4- +# Enthalpy of formation: -188.2 kcal/mol Rn = Rn - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn -# Enthalpy of formation: -5 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Rn +# Enthalpy of formation: -5 kcal/mol RuO4-2 = RuO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 -# Enthalpy of formation: -457.075 kJ/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction RuO4-2 +# Enthalpy of formation: -457.075 kJ/mol SO4-2 = SO4-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 -# Enthalpy of formation: -217.4 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SO4-2 +# Enthalpy of formation: -217.4 kcal/mol Sb(OH)3 = Sb(OH)3 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 -# Enthalpy of formation: -773.789 kJ/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: -773.789 kJ/mol Sc+3 = Sc+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 -# Enthalpy of formation: -146.8 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sc+3 +# Enthalpy of formation: -146.8 kcal/mol SeO3-2 = SeO3-2 - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 -# Enthalpy of formation: -121.7 kcal/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SeO3-2 +# Enthalpy of formation: -121.7 kcal/mol SiO2 = SiO2 - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 -# Enthalpy of formation: -209.775 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction SiO2 +# Enthalpy of formation: -209.775 kcal/mol Sm+3 = Sm+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 -# Enthalpy of formation: -165.2 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sm+3 +# Enthalpy of formation: -165.2 kcal/mol Sn+2 = Sn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 -# Enthalpy of formation: -2.1 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sn+2 +# Enthalpy of formation: -2.1 kcal/mol Sr+2 = Sr+2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 -# Enthalpy of formation: -131.67 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Sr+2 +# Enthalpy of formation: -131.67 kcal/mol Tb+3 = Tb+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 -# Enthalpy of formation: -166.9 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tb+3 +# Enthalpy of formation: -166.9 kcal/mol TcO4- = TcO4- - -llnl_gamma 4 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- -# Enthalpy of formation: -716.269 kJ/mol + -llnl_gamma 4 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction TcO4- +# Enthalpy of formation: -716.269 kJ/mol Th+4 = Th+4 - -llnl_gamma 11 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 -# Enthalpy of formation: -183.8 kcal/mol + -llnl_gamma 11 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Th+4 +# Enthalpy of formation: -183.8 kcal/mol Ti(OH)4 = Ti(OH)4 - -llnl_gamma 3 - log_k 0 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 -# Enthalpy of formation: -0 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(OH)4 +# Enthalpy of formation: -0 kcal/mol Tl+ = Tl+ - -llnl_gamma 2.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ -# Enthalpy of formation: 1.28 kcal/mol + -llnl_gamma 2.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tl+ +# Enthalpy of formation: 1.28 kcal/mol Tm+3 = Tm+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 -# Enthalpy of formation: -168.5 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Tm+3 +# Enthalpy of formation: -168.5 kcal/mol UO2+2 = UO2+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 -# Enthalpy of formation: -1019 kJ/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction UO2+2 +# Enthalpy of formation: -1019 kJ/mol VO+2 = VO+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 -# Enthalpy of formation: -116.3 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction VO+2 +# Enthalpy of formation: -116.3 kcal/mol WO4-2 = WO4-2 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 -# Enthalpy of formation: -257.1 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction WO4-2 +# Enthalpy of formation: -257.1 kcal/mol Xe = Xe - -llnl_gamma 3 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe -# Enthalpy of formation: -4.51 kcal/mol + -llnl_gamma 3 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Xe +# Enthalpy of formation: -4.51 kcal/mol Y+3 = Y+3 - -llnl_gamma 9 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 -# Enthalpy of formation: -170.9 kcal/mol + -llnl_gamma 9 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Y+3 +# Enthalpy of formation: -170.9 kcal/mol Yb+3 = Yb+3 - -llnl_gamma 5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 -# Enthalpy of formation: -160.3 kcal/mol + -llnl_gamma 5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Yb+3 +# Enthalpy of formation: -160.3 kcal/mol Zn+2 = Zn+2 - -llnl_gamma 6 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 -# Enthalpy of formation: -36.66 kcal/mol + -llnl_gamma 6 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zn+2 +# Enthalpy of formation: -36.66 kcal/mol Zr(OH)2+2 = Zr(OH)2+2 - -llnl_gamma 4.5 - log_k 0 - -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 -# Enthalpy of formation: -260.717 kcal/mol + -llnl_gamma 4.5 + log_k 0 + -delta_H 0 kJ/mol # Calculated enthalpy of reaction Zr(OH)2+2 +# Enthalpy of formation: -260.717 kcal/mol 2 H2O = O2 + 4 H+ + 4 e- - -CO2_llnl_gamma - log_k -85.9951 - -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 -# Enthalpy of formation: -2.9 kcal/mol + -CO2_llnl_gamma + log_k -85.9951 + -delta_H 559.543 kJ/mol # Calculated enthalpy of reaction O2 +# Enthalpy of formation: -2.9 kcal/mol -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 -# Range: 0-300 +# Range: 0-300 SO4-2 + H+ = HS- + 2 O2 -llnl_gamma 3.5 log_k -138.3169 - -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- -# Enthalpy of formation: -3.85 kcal/mol + -delta_H 869.226 kJ/mol # Calculated enthalpy of reaction HS- +# Enthalpy of formation: -3.85 kcal/mol -analytic 2.6251e+1 3.9525e-2 -4.5443e+4 -1.1107e+1 3.1843e+5 # -Range: 0-300 @@ -729,511 +729,511 @@ Zr(OH)2+2 = Zr(OH)2+2 #2 HS- = S2-- +2 H+ + 2e- -llnl_gamma 4 log_k 33.2673 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.2173E+2 -0.12307E-2 0.10098E+5 -0.88813E+1 0.15757E+3 - -mass_balance S(-2)2 + -mass_balance S(-2)2 # -Range: 0-300 -# -add_logk Log_K_O2 0.5 +# -add_logk Log_K_O2 0.5 2 H+ + 2 SO3-2 = S2O3-2 + O2 + H2O -llnl_gamma 4 log_k -40.2906 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O3-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.77679E+2 0.65761E-1 -0.15438E+5 -0.34651E+2 -0.24092E+3 # -Range: 0-300 H+ + Ag+ + 0.25 O2 = Ag+2 + 0.5 H2O -llnl_gamma 4.5 log_k -12.1244 - -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 -# Enthalpy of formation: 64.2 kcal/mol + -delta_H 22.9764 kJ/mol # Calculated enthalpy of reaction Ag+2 +# Enthalpy of formation: 64.2 kcal/mol -analytic -4.7312e+1 -1.5239e-2 -4.1954e+2 1.6622e+1 -6.5328e+0 # -Range: 0-300 Am+3 + 0.5 H2O = Am+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -60.3792 - -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 -# Enthalpy of formation: -354.633 kJ/mol + -delta_H 401.953 kJ/mol # Calculated enthalpy of reaction Am+2 +# Enthalpy of formation: -354.633 kJ/mol -analytic 1.4922e+1 3.5993e-3 -2.0987e+4 -2.4146e+0 -3.2749e+2 # -Range: 0-300 H+ + Am+3 + 0.25 O2 = Am+4 + 0.5 H2O -llnl_gamma 5.5 log_k -22.7073 - -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 -# Enthalpy of formation: -406 kJ/mol + -delta_H 70.8142 kJ/mol # Calculated enthalpy of reaction Am+4 +# Enthalpy of formation: -406 kJ/mol -analytic -1.746e+1 -2.2336e-3 -3.5139e+3 2.9102e+0 -5.4826e+1 # -Range: 0-300 H2O + Am+3 + 0.5 O2 = AmO2+ + 2 H+ -llnl_gamma 4 log_k -15.384 - -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ -# Enthalpy of formation: -804.26 kJ/mol + -delta_H 104.345 kJ/mol # Calculated enthalpy of reaction AmO2+ +# Enthalpy of formation: -804.26 kJ/mol -analytic 1.411e+1 6.9728e-3 -4.2098e+3 -6.0936e+0 -2.1192e+5 # -Range: 0-300 Am+3 + 0.75 O2 + 0.5 H2O = AmO2+2 + H+ -llnl_gamma 4.5 log_k -20.862 - -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 -# Enthalpy of formation: -650.76 kJ/mol + -delta_H 117.959 kJ/mol # Calculated enthalpy of reaction AmO2+2 +# Enthalpy of formation: -650.76 kJ/mol -analytic 5.7163e+1 4.0278e-3 -8.4633e+3 -2.055e+1 -1.3208e+2 # -Range: 0-300 H2AsO4- + H+ = AsH3 + 2 O2 -llnl_gamma 3 log_k -155.1907 - -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 -# Enthalpy of formation: 10.968 kcal/mol + -delta_H 931.183 kJ/mol # Calculated enthalpy of reaction AsH3 +# Enthalpy of formation: 10.968 kcal/mol -analytic 2.831e+2 9.6961e-2 -5.483e+4 -1.1449e+2 -9.3119e+2 # -Range: 0-200 2 H+ + Au+ + 0.5 O2 = Au+3 + H2O -llnl_gamma 5 log_k -4.3506 - -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 -# Enthalpy of formation: 96.93 kcal/mol + -delta_H -73.2911 kJ/mol # Calculated enthalpy of reaction Au+3 +# Enthalpy of formation: 96.93 kcal/mol -analytic -6.8661e+1 -2.6838e-2 4.4549e+3 2.3178e+1 6.9534e+1 # -Range: 0-300 H2O + B(OH)3 = BH4- + 2 O2 + H+ -llnl_gamma 4 log_k -237.1028 - -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- -# Enthalpy of formation: 48.131 kJ/mol + -delta_H 1384.24 kJ/mol # Calculated enthalpy of reaction BH4- +# Enthalpy of formation: 48.131 kJ/mol -analytic -7.493e+1 -7.2794e-3 -6.9168e+4 2.9105e+1 -1.0793e+3 # -Range: 0-300 3 Br- + 2 H+ + 0.5 O2 = Br3- + H2O -llnl_gamma 4 log_k 7.0696 - -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- -# Enthalpy of formation: -31.17 kcal/mol + -delta_H -45.6767 kJ/mol # Calculated enthalpy of reaction Br3- +# Enthalpy of formation: -31.17 kcal/mol -analytic 1.4899e+2 6.4017e-2 -3.3831e+2 -6.4596e+1 -5.3232e+0 # -Range: 0-300 Br- + 0.5 O2 = BrO- -llnl_gamma 4 log_k -10.9167 - -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- -# Enthalpy of formation: -22.5 kcal/mol + -delta_H 33.4302 kJ/mol # Calculated enthalpy of reaction BrO- +# Enthalpy of formation: -22.5 kcal/mol -analytic 5.4335e+1 1.9509e-3 -4.286e+3 -2.0799e+1 -6.6896e+1 # -Range: 0-300 1.5 O2 + Br- = BrO3- -llnl_gamma 3.5 log_k -17.1443 - -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- -# Enthalpy of formation: -16.03 kcal/mol + -delta_H 72.6342 kJ/mol # Calculated enthalpy of reaction BrO3- +# Enthalpy of formation: -16.03 kcal/mol -analytic 3.7156e+1 -4.7855e-3 -4.6208e+3 -1.4136e+1 -2.1385e+5 # -Range: 0-300 2 O2 + Br- = BrO4- -llnl_gamma 4 log_k -33.104 - -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- -# Enthalpy of formation: 3.1 kcal/mol + -delta_H 158.741 kJ/mol # Calculated enthalpy of reaction BrO4- +# Enthalpy of formation: 3.1 kcal/mol -analytic 8.1393e+1 -2.3409e-3 -1.229e+4 -2.9336e+1 -1.918e+2 # -Range: 0-300 # 1.0000 NH3 + 1.0000 HCO3- = CN- +2.0000 H2O +0.5000 O2 # -llnl_gamma 3.0 # log_k -56.0505 -# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- -# # Enthalpy of formation: 36 kcal/mol +# -delta_H 344.151 kJ/mol # Calculated enthalpy of reaction CN- +# # Enthalpy of formation: 36 kcal/mol # -analytic -1.1174e+001 3.8167e-003 -1.7063e+004 4.5349e+000 -2.6625e+002 # # -Range: 0-300 Cyanide- = Cyanide- - log_k 0 + log_k 0 H+ + HCO3- + H2O = CH4 + 2 O2 -llnl_gamma 3 log_k -144.1412 - -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 -# Enthalpy of formation: -21.01 kcal/mol - -analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3 + -delta_H 863.599 kJ/mol # Calculated enthalpy of reaction CH4 +# Enthalpy of formation: -21.01 kcal/mol + -analytic -0.41698E+2 0.36584E-1 -0.40675E+5 0.93479E+1 -0.63468E+3 # -Range: 0-300 2 H+ + 2 HCO3- + H2O = C2H6 + 3.5 O2 -llnl_gamma 3 log_k -228.6072 - -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction C2H6 +# Enthalpy of formation: -0 kcal/mol -analytic -0.10777E+2 0.72105E-1 -0.67489E+5 -0.13915E+2 -0.10531E+4 # -Range: 0-300 2 H+ + 2 HCO3- = C2H4 + 3 O2 -llnl_gamma 3 log_k -254.5034 - -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 -# Enthalpy of formation: 24.65 kcal/mol + -delta_H 1446.6 kJ/mol # Calculated enthalpy of reaction C2H4 +# Enthalpy of formation: 24.65 kcal/mol -analytic -0.30329E+2 0.71187E-1 -0.7314E+5 0E+0 0E+0 # -Range: 0-300 HCO3- + H+ = CO + H2O + 0.5 O2 -llnl_gamma 3 log_k -41.7002 - -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO -# Enthalpy of formation: -28.91 kcal/mol + -delta_H 277.069 kJ/mol # Calculated enthalpy of reaction CO +# Enthalpy of formation: -28.91 kcal/mol -analytic 1.0028e+2 4.6877e-2 -1.8062e+4 -4.0263e+1 3.8031e+5 # -Range: 0-300 Ce+3 + 0.5 H2O = Ce+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -83.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+2 +# Enthalpy of formation: -0 kcal/mol H+ + Ce+3 + 0.25 O2 = Ce+4 + 0.5 H2O -llnl_gamma 5.5 log_k -7.9154 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce+4 +# Enthalpy of formation: -0 kcal/mol Cl- + 0.5 O2 = ClO- -llnl_gamma 4 log_k -15.1014 - -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- -# Enthalpy of formation: -25.6 kcal/mol + -delta_H 66.0361 kJ/mol # Calculated enthalpy of reaction ClO- +# Enthalpy of formation: -25.6 kcal/mol -analytic 6.1314e+1 3.4812e-3 -6.0952e+3 -2.3043e+1 -9.5128e+1 # -Range: 0-300 O2 + Cl- = ClO2- -llnl_gamma 4 log_k -23.108 - -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- -# Enthalpy of formation: -15.9 kcal/mol + -delta_H 112.688 kJ/mol # Calculated enthalpy of reaction ClO2- +# Enthalpy of formation: -15.9 kcal/mol -analytic 3.3638e+0 -6.1675e-3 -4.9726e+3 -2.0467e+0 -2.5769e+5 # -Range: 0-300 1.5 O2 + Cl- = ClO3- -llnl_gamma 3.5 log_k -17.2608 - -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- -# Enthalpy of formation: -24.85 kcal/mol + -delta_H 81.3077 kJ/mol # Calculated enthalpy of reaction ClO3- +# Enthalpy of formation: -24.85 kcal/mol -analytic 2.8852e+1 -4.8281e-3 -4.6779e+3 -1.0772e+1 -2.0783e+5 # -Range: 0-300 2 O2 + Cl- = ClO4- -llnl_gamma 3.5 log_k -15.7091 - -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- -# Enthalpy of formation: -30.91 kcal/mol + -delta_H 62.0194 kJ/mol # Calculated enthalpy of reaction ClO4- +# Enthalpy of formation: -30.91 kcal/mol -analytic 7.028e+1 -6.8927e-5 -5.569e+3 -2.6446e+1 -1.6596e+5 # -Range: 0-300 H+ + Co+2 + 0.25 O2 = Co+3 + 0.5 H2O -llnl_gamma 5 log_k -11.4845 - -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 -# Enthalpy of formation: 22 kcal/mol + -delta_H 10.3198 kJ/mol # Calculated enthalpy of reaction Co+3 +# Enthalpy of formation: 22 kcal/mol -analytic -2.2827e+1 -1.2222e-2 -7.2117e+2 7.0306e+0 -1.1247e+1 # -Range: 0-300 4 H+ + CrO4-2 = Cr+2 + 2 H2O + O2 -llnl_gamma 4.5 log_k -21.6373 - -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 -# Enthalpy of formation: -34.3 kcal/mol + -delta_H 153.829 kJ/mol # Calculated enthalpy of reaction Cr+2 +# Enthalpy of formation: -34.3 kcal/mol -analytic 6.9003e+1 6.2884e-2 -6.9847e+3 -3.472e+1 -1.0901e+2 # -Range: 0-300 5 H+ + CrO4-2 = Cr+3 + 2.5 H2O + 0.75 O2 -llnl_gamma 9 log_k 8.3842 - -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 -# Enthalpy of formation: -57 kcal/mol + -delta_H -81.0336 kJ/mol # Calculated enthalpy of reaction Cr+3 +# Enthalpy of formation: -57 kcal/mol -analytic 5.1963e+1 6.0932e-2 5.4256e+3 -3.229e+1 8.4645e+1 # -Range: 0-300 0.5 H2O + CrO4-2 = CrO4-3 + H+ + 0.25 O2 -llnl_gamma 4 log_k -19.7709 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO4-3 +# Enthalpy of formation: -0 kcal/mol Cu+2 + 0.5 H2O = Cu+ + H+ + 0.25 O2 -llnl_gamma 4 log_k -18.7704 - -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ -# Enthalpy of formation: 17.132 kcal/mol + -delta_H 145.877 kJ/mol # Calculated enthalpy of reaction Cu+ +# Enthalpy of formation: 17.132 kcal/mol -analytic 3.7909e+1 1.3731e-2 -8.1506e+3 -1.3508e+1 -1.2719e+2 # -Range: 0-300 Dy+3 + 0.5 H2O = Dy+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -61.0754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy+2 +# Enthalpy of formation: -0 kcal/mol Er+3 + 0.5 H2O = Er+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -70.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er+2 +# Enthalpy of formation: -0 kcal/mol Eu+3 + 0.5 H2O = Eu+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -27.5115 - -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 -# Enthalpy of formation: -126.1 kcal/mol + -delta_H 217.708 kJ/mol # Calculated enthalpy of reaction Eu+2 +# Enthalpy of formation: -126.1 kcal/mol -analytic 3.03e+1 1.4126e-2 -1.2319e+4 -9.0585e+0 1.5289e+5 # -Range: 0-300 H+ + Fe+2 + 0.25 O2 = Fe+3 + 0.5 H2O -llnl_gamma 9 log_k 8.4899 - -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 -# Enthalpy of formation: -11.85 kcal/mol + -delta_H -97.209 kJ/mol # Calculated enthalpy of reaction Fe+3 +# Enthalpy of formation: -11.85 kcal/mol -analytic -1.7808e+1 -1.1753e-2 4.7609e+3 5.5866e+0 7.4295e+1 # -Range: 0-300 Gd+3 + 0.5 H2O = Gd+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -84.6754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd+2 +# Enthalpy of formation: -0 kcal/mol H2O = H2 + 0.5 O2 - -CO2_llnl_gamma + -CO2_llnl_gamma log_k -46.1066 - -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 -# Enthalpy of formation: -1 kcal/mol + -delta_H 275.588 kJ/mol # Calculated enthalpy of reaction H2 +# Enthalpy of formation: -1 kcal/mol -analytic 6.6835e+1 1.7172e-2 -1.8849e+4 -2.4092e+1 4.2501e+5 # -Range: 0-300 H2AsO4- = H2AsO3- + 0.5 O2 -llnl_gamma 4 log_k -30.5349 - -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- -# Enthalpy of formation: -170.84 kcal/mol + -delta_H 188.698 kJ/mol # Calculated enthalpy of reaction H2AsO3- +# Enthalpy of formation: -170.84 kcal/mol -analytic 7.4245e+1 1.4885e-2 -1.4218e+4 -2.6403e+1 3.3822e+5 # -Range: 0-300 SO4-2 + H+ + 0.5 O2 = HSO5- -llnl_gamma 4 log_k -17.2865 - -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- -# Enthalpy of formation: -185.38 kcal/mol + -delta_H 140.038 kJ/mol # Calculated enthalpy of reaction HSO5- +# Enthalpy of formation: -185.38 kcal/mol -analytic 5.9944e+1 3.0904e-2 -7.7494e+3 -2.442e+1 -1.2094e+2 # -Range: 0-300 SeO3-2 + H+ = HSe- + 1.5 O2 -llnl_gamma 4 log_k -76.8418 - -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- -# Enthalpy of formation: 3.8 kcal/mol + -delta_H 506.892 kJ/mol # Calculated enthalpy of reaction HSe- +# Enthalpy of formation: 3.8 kcal/mol -analytic 4.7105e+1 4.3116e-2 -2.6949e+4 -1.9895e+1 2.5305e+5 # -Range: 0-300 2 Hg+2 + H2O = Hg2+2 + 2 H+ + 0.5 O2 -llnl_gamma 4 log_k -12.208 - -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 -# Enthalpy of formation: 39.87 kcal/mol + -delta_H 106.261 kJ/mol # Calculated enthalpy of reaction Hg2+2 +# Enthalpy of formation: 39.87 kcal/mol -analytic 5.501e+1 1.905e-2 -4.7967e+3 -2.2952e+1 -7.4864e+1 # -Range: 0-300 Ho+3 + 0.5 H2O = Ho+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -67.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho+2 +# Enthalpy of formation: -0 kcal/mol 3 I- + 2 H+ + 0.5 O2 = I3- + H2O -llnl_gamma 4 log_k 24.7278 - -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- -# Enthalpy of formation: -12.3 kcal/mol + -delta_H -160.528 kJ/mol # Calculated enthalpy of reaction I3- +# Enthalpy of formation: -12.3 kcal/mol -analytic 1.4788e+2 6.6206e-2 5.7407e+3 -6.5517e+1 8.9535e+1 # -Range: 0-300 I- + 0.5 O2 = IO- -llnl_gamma 4 log_k -0.9038 - -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- -# Enthalpy of formation: -25.7 kcal/mol + -delta_H -44.5596 kJ/mol # Calculated enthalpy of reaction IO- +# Enthalpy of formation: -25.7 kcal/mol -analytic 2.7568e+0 -5.5671e-3 3.2484e+3 -3.9065e+0 -2.88e+5 # -Range: 0-300 1.5 O2 + I- = IO3- -llnl_gamma 4 log_k 17.6809 - -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- -# Enthalpy of formation: -52.9 kcal/mol + -delta_H -146.231 kJ/mol # Calculated enthalpy of reaction IO3- +# Enthalpy of formation: -52.9 kcal/mol -analytic -2.2971e+1 -1.3478e-2 9.5977e+3 6.601e+0 -3.4371e+5 # -Range: 0-300 2 O2 + I- = IO4- -llnl_gamma 3.5 log_k 6.9621 - -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- -# Enthalpy of formation: -36.2 kcal/mol + -delta_H -70.2912 kJ/mol # Calculated enthalpy of reaction IO4- +# Enthalpy of formation: -36.2 kcal/mol -analytic 2.1232e+1 -7.8107e-3 3.5803e+3 -8.5272e+0 -2.5422e+5 # -Range: 0-300 La+3 + 0.5 H2O = La+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -72.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La+2 +# Enthalpy of formation: -0 kcal/mol Mn+2 + H+ + 0.25 O2 = Mn+3 + 0.5 H2O -llnl_gamma 5 log_k -4.0811 - -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 -# Enthalpy of formation: -34.895 kcal/mol + -delta_H -65.2892 kJ/mol # Calculated enthalpy of reaction Mn+3 +# Enthalpy of formation: -34.895 kcal/mol -analytic 3.8873e+1 1.7458e-2 2.0757e+3 -2.2274e+1 3.2378e+1 # -Range: 0-300 2 H2O + O2 + Mn+2 = MnO4-2 + 4 H+ -llnl_gamma 4 log_k -32.4146 - -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 -# Enthalpy of formation: -156 kcal/mol + -delta_H 151.703 kJ/mol # Calculated enthalpy of reaction MnO4-2 +# Enthalpy of formation: -156 kcal/mol -analytic -1.0407e+1 -4.6464e-2 -1.0515e+4 1.0943e+1 -1.6408e+2 # -Range: 0-300 2 NH3 + 1.5 O2 = N2 + 3 H2O -llnl_gamma 3 log_k 116.4609 - -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 -# Enthalpy of formation: -2.495 kcal/mol + -delta_H -687.08 kJ/mol # Calculated enthalpy of reaction N2 +# Enthalpy of formation: -2.495 kcal/mol -analytic -8.2621e+1 -1.4671e-2 4.0068e+4 2.909e+1 -2.5924e+5 # -Range: 0-300 3 NH3 + 2 O2 = N3- + 4 H2O + H+ -llnl_gamma 4 log_k 96.968 - -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- -# Enthalpy of formation: 275.14 kJ/mol + -delta_H -599.935 kJ/mol # Calculated enthalpy of reaction N3- +# Enthalpy of formation: 275.14 kJ/mol -analytic -9.108e+1 -4.0817e-2 3.635e+4 3.4484e+1 -6.2678e+5 # -Range: 0-300 1.5 O2 + NH3 = NO2- + H+ + H2O -llnl_gamma 3 log_k 46.8653 - -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- -# Enthalpy of formation: -25 kcal/mol + -delta_H -290.901 kJ/mol # Calculated enthalpy of reaction NO2- +# Enthalpy of formation: -25 kcal/mol -analytic -1.7011e+1 -3.3459e-2 1.3999e+4 1.1078e+1 -4.8255e+4 # -Range: 0-300 2 O2 + NH3 = NO3- + H+ + H2O -llnl_gamma 3 log_k 62.1001 - -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- -# Enthalpy of formation: -49.429 kcal/mol + -delta_H -387.045 kJ/mol # Calculated enthalpy of reaction NO3- +# Enthalpy of formation: -49.429 kcal/mol -analytic -3.9468e+1 -3.9697e-2 2.0614e+4 1.8872e+1 -2.1917e+5 # -Range: 0-300 Nd+3 + 0.5 H2O = Nd+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -64.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd+2 +# Enthalpy of formation: -0 kcal/mol Np+4 + 0.5 H2O = Np+3 + H+ + 0.25 O2 -llnl_gamma 5 log_k -19.0131 - -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 -# Enthalpy of formation: -527.1 kJ/mol + -delta_H 168.787 kJ/mol # Calculated enthalpy of reaction Np+3 +# Enthalpy of formation: -527.1 kJ/mol -analytic 1.6615e+1 2.4645e-3 -8.9343e+3 -2.5829e+0 -1.3942e+2 # -Range: 0-300 1.5 H2O + Np+4 + 0.25 O2 = NpO2+ + 3 H+ -llnl_gamma 4 log_k 10.5928 - -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ -# Enthalpy of formation: -977.991 kJ/mol + -delta_H 9.80089 kJ/mol # Calculated enthalpy of reaction NpO2+ +# Enthalpy of formation: -977.991 kJ/mol -analytic 1.2566e+1 7.5467e-3 1.6921e+3 -2.7125e+0 -2.8381e+5 # -Range: 0-300 Np+4 + H2O + 0.5 O2 = NpO2+2 + 2 H+ -llnl_gamma 4.5 log_k 11.2107 - -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 -# Enthalpy of formation: -860.478 kJ/mol + -delta_H -12.5719 kJ/mol # Calculated enthalpy of reaction NpO2+2 +# Enthalpy of formation: -860.478 kJ/mol -analytic 2.551e+1 1.1973e-3 1.2753e+3 -6.7082e+0 -2.0792e+5 # -Range: 0-300 2 H+ + Pb+2 + 0.5 O2 = Pb+4 + H2O -llnl_gamma 5.5 log_k -14.1802 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb+4 +# Enthalpy of formation: -0 kcal/mol Pm+3 + 0.5 H2O = Pm+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -65.2754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm+2 +# Enthalpy of formation: -0 kcal/mol Pr+3 + 0.5 H2O = Pr+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -79.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr+2 +# Enthalpy of formation: -0 kcal/mol Pu+4 + 0.5 H2O = Pu+3 + H+ + 0.25 O2 -llnl_gamma 5 log_k -4.5071 - -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 -# Enthalpy of formation: -591.552 kJ/mol + -delta_H 84.2268 kJ/mol # Calculated enthalpy of reaction Pu+3 +# Enthalpy of formation: -591.552 kJ/mol -analytic 2.0655e+1 3.2688e-3 -4.7434e+3 -4.1907e+0 1.2944e+4 # -Range: 0-300 1.5 H2O + Pu+4 + 0.25 O2 = PuO2+ + 3 H+ -llnl_gamma 4 log_k 2.9369 - -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ -# Enthalpy of formation: -914.183 kJ/mol + -delta_H 53.5009 kJ/mol # Calculated enthalpy of reaction PuO2+ +# Enthalpy of formation: -914.183 kJ/mol -analytic -2.0464e+1 2.8265e-3 1.2131e+3 9.2156e+0 -3.84e+5 # -Range: 0-300 Pu+4 + H2O + 0.5 O2 = PuO2+2 + 2 H+ -llnl_gamma 4.5 log_k 8.1273 - -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 -# Enthalpy of formation: -821.578 kJ/mol + -delta_H 6.22013 kJ/mol # Calculated enthalpy of reaction PuO2+2 +# Enthalpy of formation: -821.578 kJ/mol -analytic 3.5219e+1 2.5202e-3 -2.476e+2 -1.012e+1 -1.7569e+5 # -Range: 0-300 4 H+ + RuO4-2 = Ru(OH)2+2 + H2O + 0.5 O2 -llnl_gamma 4.5 log_k 25.247 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+2 +# Enthalpy of formation: -0 kcal/mol 4 H+ + RuO4-2 = Ru+2 + 2 H2O + O2 -llnl_gamma 4.5 log_k 0.161 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+2 +# Enthalpy of formation: -0 kcal/mol 5 H+ + RuO4-2 = Ru+3 + 2.5 H2O + 0.75 O2 -llnl_gamma 5 log_k 17.6149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru+3 +# Enthalpy of formation: -0 kcal/mol 2 H+ + RuO4-2 + 0.5 O2 = RuO4 + H2O -llnl_gamma 3 log_k 16.2672 - -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 -# Enthalpy of formation: -238.142 kJ/mol + -delta_H -60.8385 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -238.142 kJ/mol -analytic 1.9964e+2 6.8286e-2 -1.202e+3 -8.0706e+1 -2.0481e+1 # -Range: 0-200 RuO4-2 + H+ + 0.25 O2 = RuO4- + 0.5 H2O -llnl_gamma 4 log_k 11.6024 - -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- -# Enthalpy of formation: -333.389 kJ/mol + -delta_H -16.1998 kJ/mol # Calculated enthalpy of reaction RuO4- +# Enthalpy of formation: -333.389 kJ/mol -analytic -1.9653e+0 8.8623e-3 1.8588e+3 1.8998e+0 2.9005e+1 # -Range: 0-300 @@ -1241,11 +1241,11 @@ Cyanide- = Cyanide- -llnl_gamma 5 # log_k -25.2075 log_k -25.2076 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O4-2 +# Enthalpy of formation: -0 kcal/mol # -analytic -0.15158E+05 -0.31356E+01 0.47072E+06 0.58544E+04 0.73497E+04 - -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 -# changed 3/23/04, corrected to supcrt temperature dependence, GMA + -analytic -2.3172e2 2.0393e-3 -7.1011e0 8.3239e1 9.4155e-1 +# changed 3/23/04, corrected to supcrt temperature dependence, GMA # -Range: 0-300 # 2.0000 SO3-- + .500 O2 + 2.0000 H+ = S2O6-- + H2O @@ -1253,18 +1253,18 @@ Cyanide- = Cyanide- 2 SO3-2 = S2O6-2 + 2 e- -llnl_gamma 4 log_k 41.8289 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O6-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.14458E+3 0.61449E-1 0.71877E+4 -0.58657E+2 0.11211E+3 # -Range: 0-300 - -add_logk Log_K_O2 0.5 + -add_logk Log_K_O2 0.5 2 SO3-2 + 1.5 O2 + 2 H+ = S2O8-2 + H2O -llnl_gamma 4 log_k 70.7489 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O8-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.18394E+3 0.60414E-1 0.13864E+5 -0.71804E+2 0.21628E+3 # -Range: 0-300 @@ -1273,3053 +1273,3053 @@ O2 + H+ + 3 HS- = S3-2 + 2 H2O #3HS- = S3-- + 3H+ + 4e- -llnl_gamma 4 log_k 79.3915 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S3-2 +# Enthalpy of formation: -0 kcal/mol -analytic -0.51626E+2 0.70208E-2 0.31797E+5 0.11927E+2 -0.64249E+6 - -mass_balance S(-2)3 + -mass_balance S(-2)3 # -Range: 0-300 -# -add_logk Log_K_O2 1.0 +# -add_logk Log_K_O2 1.0 # 3.0000 SO3-- + 4.0000 H+ = S3O6-- + .500 O2 + 2.0000 H2O # .5 O2 + 2H+ + 2e- = H2O 3 SO3-2 + 6 H+ + 2 e- = S3O6-2 + 3 H2O -llnl_gamma 4 log_k -6.2316 - -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S3O6-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.23664E+3 0.12702E+0 -0.1011E+5 -0.99715E+2 -0.15783E+3 # -Range: 0-300 - -add_logk Log_K_O2 -0.5 + -add_logk Log_K_O2 -0.5 1.5 O2 + 2 H+ + 4 HS- = S4-2 + 3 H2O #4 HS- = S4-- + 4H+ + 6e- -llnl_gamma 4 log_k 125.2958 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S4-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.20875E+3 0.58133E-1 0.33278E+5 -0.85833E+2 0.51921E+3 - -mass_balance S(-2)4 + -mass_balance S(-2)4 # -Range: 0-300 -# -add_logk Log_K_O2 1.5 +# -add_logk Log_K_O2 1.5 # 4.0000 SO3-- + 6.0000 H+ = S4O6-- + 1.500 O2 + 3.0000 H2O 4 SO3-2 + 12 H+ + 6 e- = S4O6-2 + 6 H2O -llnl_gamma 4 log_k -38.3859 - -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S4O6-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.32239E+3 0.19555E+0 -0.23617E+5 -0.13729E+3 -0.36862E+3 # -Range: 0-300 - -add_logk Log_K_O2 -1.5 + -add_logk Log_K_O2 -1.5 2 O2 + 3 H+ + 5 HS- = S5-2 + 4 H2O #5 HS- = S5-- + 5H+ + 8e- -llnl_gamma 4 log_k 170.9802 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S5-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.30329E+3 0.88033E-1 0.44739E+5 -0.12471E+3 0.69803E+3 - -mass_balance S(-2)5 + -mass_balance S(-2)5 # -Range: 0-300 -# -add_logk Log_K_O2 2 +# -add_logk Log_K_O2 2 # 5.0000 SO3-- + 8.0000 H+ = S5O6-- + 2.5000 O2 + 4.0000 H2O # 2.5O2 + 10 H+ + 10e- = 5H2O 5 SO3-2 + 18 H+ + 10 e- = S5O6-2 + 9 H2O -llnl_gamma 4 log_k -99.4206 - -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S5O6-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.42074E+3 0.25833E+0 -0.43878E+5 -0.18178E+3 -0.6848E+3 # -Range: 0-300 - -add_logk Log_K_O2 -2.5 + -add_logk Log_K_O2 -2.5 # 1.0000 H+ + HCO3- + HS- + NH3 = SCN- + 3.0000 H2O # -llnl_gamma 3.5 # log_k 3.0070 -# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction SCN- +## Enthalpy of formation: -0 kcal/mol # -analytic 0.16539E+03 0.49623E-01 -0.44624E+04 -0.65544E+02 -0.69680E+02 ## -Range: 0-300 Thiocyanate- = Thiocyanate- - log_k 0 + log_k 0 SO4-2 = SO3-2 + 0.5 O2 -llnl_gamma 4.5 log_k -46.6244 - -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 -# Enthalpy of formation: -151.9 kcal/mol + -delta_H 267.985 kJ/mol # Calculated enthalpy of reaction SO3-2 +# Enthalpy of formation: -151.9 kcal/mol -analytic -1.3771e+1 6.5102e-4 -1.333e+4 4.7164e+0 -2.08e+2 # -Range: 0-300 HSe- = Se-2 + H+ -llnl_gamma 4 log_k -14.9534 - -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Se-2 +# Enthalpy of formation: -0 kcal/mol -analytic 1.0244e+2 3.1346e-2 -5.419e+3 -4.3871e+1 -8.4589e+1 # -Range: 0-300 SeO3-2 + 0.5 O2 = SeO4-2 -llnl_gamma 4 log_k 13.9836 - -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 -# Enthalpy of formation: -143.2 kcal/mol + -delta_H -83.8892 kJ/mol # Calculated enthalpy of reaction SeO4-2 +# Enthalpy of formation: -143.2 kcal/mol -analytic -7.2314e+1 -1.3657e-2 8.6969e+3 2.6182e+1 -3.1897e+5 # -Range: 0-300 Sm+3 + 0.5 H2O = Sm+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -47.9624 - -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 -# Enthalpy of formation: -120.5 kcal/mol + -delta_H 326.911 kJ/mol # Calculated enthalpy of reaction Sm+2 +# Enthalpy of formation: -120.5 kcal/mol -analytic -1.0217e+1 7.7548e-3 -1.6285e+4 5.4711e+0 9.1931e+4 # -Range: 0-300 2 H+ + Sn+2 + 0.5 O2 = Sn+4 + H2O -llnl_gamma 11 log_k 37.702 - -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 -# Enthalpy of formation: 7.229 kcal/mol + -delta_H -240.739 kJ/mol # Calculated enthalpy of reaction Sn+4 +# Enthalpy of formation: 7.229 kcal/mol -analytic 3.2053e+1 -9.2307e-3 1.0378e+4 -1.0666e+1 1.6193e+2 # -Range: 0-300 Tb+3 + 0.5 H2O = Tb+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -78.7754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb+2 +# Enthalpy of formation: -0 kcal/mol 4 H+ + TcO4- = Tc+3 + 2 H2O + O2 -llnl_gamma 5 log_k -47.614 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc+3 +# Enthalpy of formation: -0 kcal/mol 3 H+ + TcO4- = TcO+2 + 1.5 H2O + 0.75 O2 -llnl_gamma 4.5 log_k -31.5059 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO+2 +# Enthalpy of formation: -0 kcal/mol TcO4- + 0.5 H2O = TcO4-2 + H+ + 0.25 O2 -llnl_gamma 4 log_k -31.8197 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-2 +# Enthalpy of formation: -0 kcal/mol TcO4- + H2O = TcO4-3 + 2 H+ + 0.5 O2 -llnl_gamma 4 log_k -63.2889 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO4-3 +# Enthalpy of formation: -0 kcal/mol 2 H+ + Tl+ + 0.5 O2 = Tl+3 + H2O -llnl_gamma 5 log_k -0.2751 - -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 -# Enthalpy of formation: 47 kcal/mol + -delta_H -88.479 kJ/mol # Calculated enthalpy of reaction Tl+3 +# Enthalpy of formation: 47 kcal/mol -analytic -6.7978e+1 -2.643e-2 5.3106e+3 2.334e+1 8.2887e+1 # -Range: 0-300 Tm+3 + 0.5 H2O = Tm+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -58.3754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm+2 +# Enthalpy of formation: -0 kcal/mol UO2+2 + H+ = U+3 + 0.75 O2 + 0.5 H2O -llnl_gamma 5 log_k -64.8028 - -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 -# Enthalpy of formation: -489.1 kJ/mol + -delta_H 377.881 kJ/mol # Calculated enthalpy of reaction U+3 +# Enthalpy of formation: -489.1 kJ/mol -analytic 2.5133e+1 6.4088e-3 -2.2542e+4 -8.1423e+0 3.4793e+5 # -Range: 0-300 2 H+ + UO2+2 = U+4 + H2O + 0.5 O2 -llnl_gamma 5.5 log_k -33.9491 - -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 -# Enthalpy of formation: -591.2 kJ/mol + -delta_H 135.895 kJ/mol # Calculated enthalpy of reaction U+4 +# Enthalpy of formation: -591.2 kJ/mol -analytic 4.4837e+1 1.0129e-2 -1.1787e+4 -1.9194e+1 4.6436e+5 # -Range: 0-300 UO2+2 + 0.5 H2O = UO2+ + H+ + 0.25 O2 -llnl_gamma 4 log_k -20.0169 - -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ -# Enthalpy of formation: -1025.13 kJ/mol + -delta_H 133.759 kJ/mol # Calculated enthalpy of reaction UO2+ +# Enthalpy of formation: -1025.13 kJ/mol -analytic 8.048e+0 9.5845e-3 -6.5994e+3 -3.5515e+0 -1.0298e+2 # -Range: 0-300 VO+2 + H+ = V+3 + 0.5 H2O + 0.25 O2 -llnl_gamma 5 log_k -15.7191 - -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 -# Enthalpy of formation: -62.39 kcal/mol + -delta_H 79.6069 kJ/mol # Calculated enthalpy of reaction V+3 +# Enthalpy of formation: -62.39 kcal/mol -analytic 1.6167e+1 1.1963e-2 -4.2112e+3 -8.6126e+0 -6.5717e+1 # -Range: 0-300 VO+2 + 0.5 H2O + 0.25 O2 = VO2+ + H+ -llnl_gamma 4 log_k 4.5774 - -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ -# Enthalpy of formation: -155.3 kcal/mol + -delta_H -17.2234 kJ/mol # Calculated enthalpy of reaction VO2+ +# Enthalpy of formation: -155.3 kcal/mol -analytic 1.9732e+0 5.3936e-3 1.224e+3 -1.2539e+0 1.9098e+1 # -Range: 0-300 VO2+ + 2 H2O = VO4-3 + 4 H+ -llnl_gamma 4 log_k -28.4475 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO4-3 +# Enthalpy of formation: -0 kcal/mol Yb+3 + 0.5 H2O = Yb+2 + H+ + 0.25 O2 -llnl_gamma 4.5 log_k -39.4595 - -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 -# Enthalpy of formation: -126.8 kcal/mol + -delta_H 280.05 kJ/mol # Calculated enthalpy of reaction Yb+2 +# Enthalpy of formation: -126.8 kcal/mol -analytic 1.0773e+0 9.5995e-3 -1.3833e+4 1.0723e+0 3.1365e+4 # -Range: 0-300 2 H+ + Zr(OH)2+2 = Zr+4 + 2 H2O -llnl_gamma 11 log_k 0.2385 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr+4 +# Enthalpy of formation: -0 kcal/mol 4 HS- + 4 H+ + 2 Sb(OH)3 + 2 NH3 = (NH4)2Sb2S4 + 6 H2O -llnl_gamma 3 log_k 67.649 - -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 -# Enthalpy of formation: -484.321 kJ/mol + -delta_H -424.665 kJ/mol # Calculated enthalpy of reaction (NH4)2Sb2S4 +# Enthalpy of formation: -484.321 kJ/mol -analytic -3.9259e+2 -1.1727e-1 3.2073e+4 1.5667e+2 5.4478e+2 # -Range: 0-200 2 NpO2+2 + 2 H2O = (NpO2)2(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -6.4 - -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 -# Enthalpy of formation: -537.092 kcal/mol + -delta_H 45.4397 kJ/mol # Calculated enthalpy of reaction (NpO2)2(OH)2+2 +# Enthalpy of formation: -537.092 kcal/mol -analytic -4.7462e+1 -3.1413e-2 -2.1954e+3 2.3355e+1 -3.7424e+1 # -Range: 25-150 5 H2O + 3 NpO2+2 = (NpO2)3(OH)5+ + 5 H+ -llnl_gamma 4 log_k -17.5 - -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ -# Enthalpy of formation: -931.717 kcal/mol + -delta_H 112.322 kJ/mol # Calculated enthalpy of reaction (NpO2)3(OH)5+ +# Enthalpy of formation: -931.717 kcal/mol -analytic 5.4053e+2 9.1693e-2 -2.4404e+4 -2.0349e+2 -4.1639e+2 # -Range: 25-150 2 PuO2+2 + 2 H2O = (PuO2)2(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -8.2626 - -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 -# Enthalpy of formation: -2156.97 kJ/mol + -delta_H 57.8597 kJ/mol # Calculated enthalpy of reaction (PuO2)2(OH)2+2 +# Enthalpy of formation: -2156.97 kJ/mol -analytic 6.5448e+1 -1.6194e-3 -5.9542e+3 -2.1522e+1 -9.2929e+1 # -Range: 0-300 5 H2O + 3 PuO2+2 = (PuO2)3(OH)5+ + 5 H+ -llnl_gamma 4 log_k -21.655 - -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ -# Enthalpy of formation: -3754.31 kJ/mol + -delta_H 139.617 kJ/mol # Calculated enthalpy of reaction (PuO2)3(OH)5+ +# Enthalpy of formation: -3754.31 kJ/mol -analytic 1.6151e+2 5.8182e-3 -1.4002e+4 -5.5745e+1 -2.1854e+2 # -Range: 0-300 4 H2O + 2 TcO+2 = (TcO(OH)2)2 + 4 H+ -llnl_gamma 3 log_k -0.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (TcO(OH)2)2 +# Enthalpy of formation: -0 kcal/mol 12 H2O + 11 UO2+2 + 6 HCO3- = (UO2)11(CO3)6(OH)12-2 + 18 H+ -llnl_gamma 4 log_k -25.7347 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)11(CO3)6(OH)12-2 +# Enthalpy of formation: -0 kcal/mol 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -5.6346 - -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 -# Enthalpy of formation: -2572.06 kJ/mol + -delta_H 37.6127 kJ/mol # Calculated enthalpy of reaction (UO2)2(OH)2+2 +# Enthalpy of formation: -2572.06 kJ/mol -analytic 6.4509e+1 -7.6875e-4 -4.8433e+3 -2.1689e+1 -7.5593e+1 # -Range: 0-300 3 H2O + 2 UO2+2 + HCO3- = (UO2)2CO3(OH)3- + 4 H+ -llnl_gamma 4 log_k -11.2229 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2CO3(OH)3- +# Enthalpy of formation: -0 kcal/mol 2 UO2+2 + H2O = (UO2)2OH+3 + H+ -llnl_gamma 5 log_k -2.7072 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)2OH+3 +# Enthalpy of formation: -0 kcal/mol 6 HCO3- + 3 UO2+2 = (UO2)3(CO3)6-6 + 6 H+ -llnl_gamma 4 log_k -8.0601 - -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 -# Enthalpy of formation: -7171.08 kJ/mol + -delta_H 25.5204 kJ/mol # Calculated enthalpy of reaction (UO2)3(CO3)6-6 +# Enthalpy of formation: -7171.08 kJ/mol -analytic 7.4044e+2 2.7299e-1 -1.7614e+4 -3.1149e+2 -2.7507e+2 # -Range: 0-300 4 H2O + 3 UO2+2 = (UO2)3(OH)4+2 + 4 H+ -llnl_gamma 4.5 log_k -11.929 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol 5 H2O + 3 UO2+2 = (UO2)3(OH)5+ + 5 H+ -llnl_gamma 4 log_k -15.5862 - -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ -# Enthalpy of formation: -4389.09 kJ/mol + -delta_H 97.1056 kJ/mol # Calculated enthalpy of reaction (UO2)3(OH)5+ +# Enthalpy of formation: -4389.09 kJ/mol -analytic 1.6004e+2 7.0827e-3 -1.17e+4 -5.5973e+1 -1.8261e+2 # -Range: 0-300 4 H2O + 3 UO2+2 + HCO3- = (UO2)3(OH)5CO2+ + 4 H+ -llnl_gamma 4 log_k -9.6194 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)5CO2+ +# Enthalpy of formation: -0 kcal/mol 7 H2O + 3 UO2+2 = (UO2)3(OH)7- + 7 H+ -llnl_gamma 4 log_k -31.0508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3(OH)7- +# Enthalpy of formation: -0 kcal/mol 3 UO2+2 + 3 H2O + HCO3- = (UO2)3O(OH)2(HCO3)+ + 4 H+ -llnl_gamma 4 log_k -9.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)3O(OH)2(HCO3)+ +# Enthalpy of formation: -0 kcal/mol 7 H2O + 4 UO2+2 = (UO2)4(OH)7+ + 7 H+ -llnl_gamma 4 log_k -21.9508 - -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (UO2)4(OH)7+ +# Enthalpy of formation: -0 kcal/mol 2 VO+2 + 2 H2O = (VO)2(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -6.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)2(OH)2+2 +# Enthalpy of formation: -0 kcal/mol HAcetate = Acetate- + H+ -llnl_gamma 4.5 log_k -4.7572 - -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Acetate- +# Enthalpy of formation: -0 kcal/mol -analytic -0.96597E+2 -0.34535E-1 0.19753E+4 0.38593E+2 0.3085E+2 # Range: 0-300 2 HAcetate + Ag+ = Ag(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -8.8716 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag(Acetate)2- +# Enthalpy of formation: -0 kcal/mol -analytic -2.8207e+2 -5.3713e-2 9.5343e+3 1.0396e+2 1.4886e+2 # -Range: 0-300 2 HCO3- + Ag+ = Ag(CO3)2-3 + 2 H+ -llnl_gamma 4 log_k -18.5062 - -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 -# Enthalpy of formation: -304.2 kcal/mol + -delta_H 1.34306 kJ/mol # Calculated enthalpy of reaction Ag(CO3)2-3 +# Enthalpy of formation: -304.2 kcal/mol -analytic -1.6671e+2 -4.5571e-2 3.719e+3 6.0341e+1 5.808e+1 # -Range: 0-300 Ag+ + HAcetate = AgAcetate + H+ -llnl_gamma 3 log_k -4.0264 - -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate -# Enthalpy of formation: -91.65 kcal/mol + -delta_H -3.4518 kJ/mol # Calculated enthalpy of reaction AgAcetate +# Enthalpy of formation: -91.65 kcal/mol -analytic 6.9069e+0 -1.9415e-3 -1.9953e+3 -2.6175e+0 2.5092e+5 # -Range: 0-300 HCO3- + Ag+ = AgCO3- + H+ -llnl_gamma 4 log_k -7.6416 - -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- -# Enthalpy of formation: -141.6 kcal/mol + -delta_H -8.27177 kJ/mol # Calculated enthalpy of reaction AgCO3- +# Enthalpy of formation: -141.6 kcal/mol -analytic 6.5598e+0 -1.6477e-4 -4.7079e+2 -5.0807e+0 -7.3484e+0 # -Range: 0-300 Cl- + Ag+ = AgCl -llnl_gamma 3 log_k 3.2971 - -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl -# Enthalpy of formation: -18.27 kcal/mol + -delta_H -15.1126 kJ/mol # Calculated enthalpy of reaction AgCl +# Enthalpy of formation: -18.27 kcal/mol -analytic 1.0904e+2 3.5492e-2 -1.8455e+3 -4.4502e+1 -2.883e+1 # -Range: 0-300 2 Cl- + Ag+ = AgCl2- -llnl_gamma 4 log_k 5.2989 - -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- -# Enthalpy of formation: -61.13 kcal/mol + -delta_H -27.3592 kJ/mol # Calculated enthalpy of reaction AgCl2- +# Enthalpy of formation: -61.13 kcal/mol -analytic 9.2164e+1 4.0261e-2 -1.6597e+2 -3.9721e+1 -2.6171e+0 # -Range: 0-300 3 Cl- + Ag+ = AgCl3-2 -llnl_gamma 4 log_k 5.131 - -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 -# Enthalpy of formation: -105.94 kcal/mol + -delta_H -47.7645 kJ/mol # Calculated enthalpy of reaction AgCl3-2 +# Enthalpy of formation: -105.94 kcal/mol -analytic 4.3732e+0 2.9568e-2 3.9818e+3 -8.6428e+0 6.2131e+1 # -Range: 0-300 4 Cl- + Ag+ = AgCl4-3 -llnl_gamma 4 log_k 3.805 - -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 -# Enthalpy of formation: -142.22 kcal/mol + -delta_H -32.4804 kJ/mol # Calculated enthalpy of reaction AgCl4-3 +# Enthalpy of formation: -142.22 kcal/mol -analytic -1.6176e+1 2.9523e-2 0e+0 0e+0 9.9602e+5 # -Range: 0-300 F- + Ag+ = AgF -llnl_gamma 3 log_k -0.1668 - -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF -# Enthalpy of formation: -238.895 kJ/mol + -delta_H -9.298 kJ/mol # Calculated enthalpy of reaction AgF +# Enthalpy of formation: -238.895 kJ/mol -analytic -6.6024e+1 -2.235e-2 1.9514e+3 2.6663e+1 3.316e+1 # -Range: 0-200 NO3- + Ag+ = AgNO3 -llnl_gamma 3 log_k -0.1979 - -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 -# Enthalpy of formation: -23.09 kcal/mol + -delta_H 4.45178 kJ/mol # Calculated enthalpy of reaction AgNO3 +# Enthalpy of formation: -23.09 kcal/mol -analytic 7.3866e+1 2.605e-2 -1.5923e+3 -3.0904e+1 -2.4868e+1 # -Range: 0-300 2 HAcetate + Al+3 = Al(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -5.595 - -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ -# Enthalpy of formation: -372.08 kcal/mol + -delta_H -46.8566 kJ/mol # Calculated enthalpy of reaction Al(Acetate)2+ +# Enthalpy of formation: -372.08 kcal/mol -analytic -4.2528e+1 2.1431e-3 3.1658e+2 1.1585e+1 5.8604e+5 # -Range: 0-300 2 H2O + Al+3 = Al(OH)2+ + 2 H+ -llnl_gamma 4 log_k -10.5945 - -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ -# Enthalpy of formation: -241.825 kcal/mol + -delta_H 98.2822 kJ/mol # Calculated enthalpy of reaction Al(OH)2+ +# Enthalpy of formation: -241.825 kcal/mol -analytic 4.4036e+1 2.0168e-2 -5.5455e+3 -1.6987e+1 -8.6545e+1 # -Range: 0-300 2 SO4-2 + Al+3 = Al(SO4)2- -llnl_gamma 4 log_k 4.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Al(SO4)2- +# Enthalpy of formation: -0 kcal/mol 28 H2O + 13 Al+3 = Al13O4(OH)24+7 + 32 H+ -llnl_gamma 6 log_k -98.73 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Al13O4(OH)24+7 +# Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Al+3 = Al2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -7.6902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Al2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 3 Al+3 = Al3(OH)4+5 + 4 H+ -llnl_gamma 6 log_k -13.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Al3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol Al+3 + HAcetate = AlAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.6923 - -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 -# Enthalpy of formation: -249.13 kcal/mol + -delta_H -18.1962 kJ/mol # Calculated enthalpy of reaction AlAcetate+2 +# Enthalpy of formation: -249.13 kcal/mol -analytic -1.9847e+1 2.0058e-3 -2.3653e+2 5.5454e+0 3.2362e+5 # -Range: 0-300 F- + Al+3 = AlF+2 -llnl_gamma 4.5 log_k 7 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF+2 +# Enthalpy of formation: -0 kcal/mol 2 F- + Al+3 = AlF2+ -llnl_gamma 4 log_k 12.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF2+ +# Enthalpy of formation: -0 kcal/mol 3 F- + Al+3 = AlF3 -llnl_gamma 3 log_k 16.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF3 +# Enthalpy of formation: -0 kcal/mol 4 F- + Al+3 = AlF4- -llnl_gamma 4 log_k 19.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlF4- +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Al+3 = AlH2PO4+2 -llnl_gamma 4.5 log_k 3.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlH2PO4+2 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Al+3 = AlHPO4+ -llnl_gamma 4 log_k 7.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlHPO4+ +# Enthalpy of formation: -0 kcal/mol 2 H2O + Al+3 = AlO2- + 4 H+ -llnl_gamma 4 log_k -22.8833 - -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- -# Enthalpy of formation: -222.079 kcal/mol + -delta_H 180.899 kJ/mol # Calculated enthalpy of reaction AlO2- +# Enthalpy of formation: -222.079 kcal/mol -analytic 1.0803e+1 -3.4379e-3 -9.7391e+3 0e+0 0e+0 # -Range: 0-300 H2O + Al+3 = AlOH+2 + H+ -llnl_gamma 4.5 log_k -4.9571 - -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 -# Enthalpy of formation: -185.096 kcal/mol + -delta_H 49.798 kJ/mol # Calculated enthalpy of reaction AlOH+2 +# Enthalpy of formation: -185.096 kcal/mol -analytic -2.6224e-1 8.8816e-3 -1.8686e+3 -4.3195e-1 -2.9158e+1 # -Range: 0-300 SO4-2 + Al+3 = AlSO4+ -llnl_gamma 4 log_k 3.01 - -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AlSO4+ +# Enthalpy of formation: -0 kcal/mol 2 HCO3- + Am+3 = Am(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.3868 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)2- +# Enthalpy of formation: -0 kcal/mol 3 HCO3- + Am+3 = Am(CO3)3-3 + 3 H+ -llnl_gamma 4 log_k -15.8302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol 5 HCO3- + Am+4 = Am(CO3)5-6 + 5 H+ -llnl_gamma 4 log_k -12.409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(CO3)5-6 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Am+3 = Am(OH)2+ + 2 H+ -llnl_gamma 4 log_k -14.1145 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Am+3 = Am(OH)3 + 3 H+ -llnl_gamma 3 log_k -25.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Am+3 = Am(SO4)2- -llnl_gamma 4 log_k 5.2407 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(SO4)2- +# Enthalpy of formation: -0 kcal/mol HCO3- + Am+3 = AmCO3+ + H+ -llnl_gamma 4 log_k -2.5434 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCO3+ +# Enthalpy of formation: -0 kcal/mol Cl- + Am+3 = AmCl+2 -llnl_gamma 4.5 log_k 1.0374 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmCl+2 +# Enthalpy of formation: -0 kcal/mol F- + Am+3 = AmF+2 -llnl_gamma 4.5 log_k 3.3601 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF+2 +# Enthalpy of formation: -0 kcal/mol 2 F- + Am+3 = AmF2+ -llnl_gamma 4 log_k 5.7204 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmF2+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Am+3 = AmH2PO4+2 -llnl_gamma 4.5 log_k 11.4119 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol N3- + Am+3 = AmN3+2 -llnl_gamma 4.5 log_k 1.6699 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmN3+2 +# Enthalpy of formation: -0 kcal/mol NO3- + Am+3 = AmNO3+2 -llnl_gamma 4.5 log_k 1.3104 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmNO3+2 +# Enthalpy of formation: -0 kcal/mol H2O + Am+3 = AmOH+2 + H+ -llnl_gamma 4.5 log_k -6.4072 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOH+2 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Am+3 = AmSO4+ -llnl_gamma 4 log_k 3.7703 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmSO4+ +# Enthalpy of formation: -0 kcal/mol H2AsO3- + H+ = As(OH)3 -llnl_gamma 3 log_k 9.2048 - -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 -# Enthalpy of formation: -742.2 kJ/mol + -delta_H -27.4054 kJ/mol # Calculated enthalpy of reaction As(OH)3 +# Enthalpy of formation: -742.2 kJ/mol -analytic 1.302e+2 4.7513e-2 -1.1999e+3 -5.2993e+1 -2.0422e+1 # -Range: 0-200 H2AsO3- = AsO2- + H2O -llnl_gamma 4 log_k 0.0111 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO2- +# Enthalpy of formation: -0 kcal/mol -analytic -2.1509e+1 -1.768e-2 -1.9261e+1 1.0841e+1 -2.9404e-1 # -Range: 0-300 H2AsO3- = AsO2OH-2 + H+ -llnl_gamma 4 log_k -11.0171 - -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 -# Enthalpy of formation: -164.742 kcal/mol + -delta_H 25.514 kJ/mol # Calculated enthalpy of reaction AsO2OH-2 +# Enthalpy of formation: -164.742 kcal/mol -analytic 1.4309e+2 1.862e-2 -6.8596e+3 -5.5222e+1 -1.0708e+2 # -Range: 0-300 H2AsO4- + F- = AsO3F-2 + H2O -llnl_gamma 4 log_k 40.2451 - -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AsO3F-2 +# Enthalpy of formation: -0 kcal/mol H2AsO4- = AsO4-3 + 2 H+ -llnl_gamma 4 log_k -18.3604 - -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 -# Enthalpy of formation: -888.14 kJ/mol + -delta_H 21.4198 kJ/mol # Calculated enthalpy of reaction AsO4-3 +# Enthalpy of formation: -888.14 kJ/mol -analytic -2.4979e+1 -1.2761e-2 2.8369e+3 3.4878e+0 -6.8736e+5 # -Range: 0-300 2 HAcetate + Au+ = Au(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.0013 - -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2- -# Enthalpy of formation: -186.75 kcal/mol + -delta_H -8.91192 kJ/mol # Calculated enthalpy of reaction Au(Acetate)2- +# Enthalpy of formation: -186.75 kcal/mol -analytic -2.2338e+2 -4.6312e-2 7.0942e+3 8.2606e+1 1.1076e+2 # -Range: 0-300 Au+ + HAcetate = AuAcetate + H+ -llnl_gamma 3 log_k -4.3174 - -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate -# Enthalpy of formation: -68.31 kcal/mol + -delta_H 0.87864 kJ/mol # Calculated enthalpy of reaction AuAcetate +# Enthalpy of formation: -68.31 kcal/mol -analytic -1.1812e+0 -4.112e-3 -1.4752e+3 4.5665e-1 1.7019e+5 # -Range: 0-300 2 B(OH)3 = B2O(OH)5- + H+ -llnl_gamma 4 log_k -18.6851 - -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction B2O(OH)5- +# Enthalpy of formation: -0 kcal/mol 2 F- + H+ + B(OH)3 = BF2(OH)2- + H2O -llnl_gamma 4 log_k 6.6174 - -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BF2(OH)2- +# Enthalpy of formation: -0 kcal/mol 3 F- + 2 H+ + B(OH)3 = BF3OH- + 2 H2O -llnl_gamma 4 log_k 13.1908 - -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- -# Enthalpy of formation: -403.317 kcal/mol + -delta_H -178.577 kJ/mol # Calculated enthalpy of reaction BF3OH- +# Enthalpy of formation: -403.317 kcal/mol -analytic 3.3411e+2 -3.7303e-2 -8.6507e+3 -1.1345e+2 -1.3508e+2 # -Range: 0-300 4 F- + 3 H+ + B(OH)3 = BF4- + 3 H2O -llnl_gamma 4 log_k 18.0049 - -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- -# Enthalpy of formation: -376.4 kcal/mol + -delta_H -16.4473 kJ/mol # Calculated enthalpy of reaction BF4- +# Enthalpy of formation: -376.4 kcal/mol -analytic 2.5491e+2 1.0443e-1 -3.3332e+3 -1.0378e+2 -5.2087e+1 # -Range: 0-300 B(OH)3 = BO2- + H+ + H2O -llnl_gamma 4 log_k -9.2449 - -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- -# Enthalpy of formation: -184.6 kcal/mol + -delta_H 16.3302 kJ/mol # Calculated enthalpy of reaction BO2- +# Enthalpy of formation: -184.6 kcal/mol -analytic -1.05e+2 -3.3447e-2 1.4706e+3 4.0724e+1 2.2978e+1 # -Range: 0-300 2 HAcetate + Ba+2 = Ba(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -8.0118 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2 -# Enthalpy of formation: -358.01 kcal/mol + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Ba(Acetate)2 +# Enthalpy of formation: -358.01 kcal/mol -analytic -1.4566e+1 3.1394e-4 -3.9564e+3 5.1906e+0 6.1407e+5 # -Range: 0-300 O_phthalate-2 + Ba+2 = Ba(O_phthalate) -llnl_gamma 3 log_k 2.33 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ba(O_phthalate) +# Enthalpy of formation: -0 kcal/mol H2O + Ba+2 + B(OH)3 = BaB(OH)4+ + H+ -llnl_gamma 4 log_k -7.8012 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol Ba+2 + HAcetate = BaAcetate+ + H+ -llnl_gamma 4 log_k -3.7677 - -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+ -# Enthalpy of formation: -242.85 kcal/mol + -delta_H 7.322 kJ/mol # Calculated enthalpy of reaction BaAcetate+ +# Enthalpy of formation: -242.85 kcal/mol -analytic -1.5623e+1 2.9282e-3 -3.9534e+2 4.3959e+0 1.2829e+5 # -Range: 0-300 HCO3- + Ba+2 = BaCO3 + H+ -llnl_gamma 3 log_k -7.6834 - -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 -# Enthalpy of formation: -285.85 kcal/mol + -delta_H 31.5808 kJ/mol # Calculated enthalpy of reaction BaCO3 +# Enthalpy of formation: -285.85 kcal/mol -analytic 2.1878e+2 5.2368e-2 -8.2472e+3 -8.6644e+1 -1.2875e+2 # -Range: 0-300 Cl- + Ba+2 = BaCl+ -llnl_gamma 4 log_k -0.4977 - -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ -# Enthalpy of formation: -165.77 kcal/mol + -delta_H 11.142 kJ/mol # Calculated enthalpy of reaction BaCl+ +# Enthalpy of formation: -165.77 kcal/mol -analytic 1.1016e+2 4.2325e-2 -2.8039e+3 -4.601e+1 -4.3785e+1 # -Range: 0-300 F- + Ba+2 = BaF+ -llnl_gamma 4 log_k -0.1833 - -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ -# Enthalpy of formation: -206.51 kcal/mol + -delta_H 8.95376 kJ/mol # Calculated enthalpy of reaction BaF+ +# Enthalpy of formation: -206.51 kcal/mol -analytic 1.0349e+2 4.0336e-2 -2.5195e+3 -4.3334e+1 -3.9346e+1 # -Range: 0-300 NO3- + Ba+2 = BaNO3+ -llnl_gamma 4 log_k 0.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaNO3+ +# Enthalpy of formation: -0 kcal/mol H2O + Ba+2 = BaOH+ + H+ -llnl_gamma 4 log_k -13.47 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaOH+ +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Be+2 = Be(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -6.8023 - -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2 -# Enthalpy of formation: -336.23 kcal/mol + -delta_H -52.4255 kJ/mol # Calculated enthalpy of reaction Be(Acetate)2 +# Enthalpy of formation: -336.23 kcal/mol -analytic -3.5242e+1 5.1285e-3 -4.8914e+2 8.2862e+0 7.1774e+5 # -Range: 0-300 Be+2 + HAcetate = BeAcetate+ + H+ -llnl_gamma 4 log_k -3.1079 - -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+ -# Enthalpy of formation: -213.04 kcal/mol + -delta_H -22.761 kJ/mol # Calculated enthalpy of reaction BeAcetate+ +# Enthalpy of formation: -213.04 kcal/mol -analytic -1.9418e+1 5.2172e-4 -8.5071e+1 5.2755e+0 3.0215e+5 # -Range: 0-300 2 H2O + Be+2 = BeO2-2 + 4 H+ -llnl_gamma 4 log_k -32.161 - -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 -# Enthalpy of formation: -189 kcal/mol + -delta_H 163.737 kJ/mol # Calculated enthalpy of reaction BeO2-2 +# Enthalpy of formation: -189 kcal/mol -analytic 7.086e+0 -3.8474e-2 -1.14e+4 4.2138e+0 -1.7789e+2 # -Range: 0-300 2 H+ + 2 Br- + 0.5 O2 = Br2 + H2O -llnl_gamma 3 log_k 5.6834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Br2 +# Enthalpy of formation: -0 kcal/mol HCO3- + H+ = CO2 + H2O -CO2_llnl_gamma log_k 6.3447 - -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 -# Enthalpy of formation: -98.9 kcal/mol + -delta_H -9.7027 kJ/mol # Calculated enthalpy of reaction CO2 +# Enthalpy of formation: -98.9 kcal/mol -analytic -1.0534e+1 2.1746e-2 2.5216e+3 7.9125e-1 3.9351e+1 # -Range: 0-300 HCO3- = CO3-2 + H+ -llnl_gamma 4.5 log_k -10.3288 - -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 -# Enthalpy of formation: -161.385 kcal/mol + -delta_H 14.6984 kJ/mol # Calculated enthalpy of reaction CO3-2 +# Enthalpy of formation: -161.385 kcal/mol -analytic -6.9958e+1 -3.3526e-2 -7.0846e+1 2.8224e+1 -1.0849e+0 # -Range: 0-300 2 HAcetate + Ca+2 = Ca(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.3814 - -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2 -# Enthalpy of formation: -362.65 kcal/mol + -delta_H -2.7196 kJ/mol # Calculated enthalpy of reaction Ca(Acetate)2 +# Enthalpy of formation: -362.65 kcal/mol -analytic -1.032e+1 4.0012e-3 -3.6281e+3 2.4421e+0 7.0175e+5 # -Range: 0-300 O_phthalate-2 + Ca+2 = Ca(O_phthalate) -llnl_gamma 3 log_k 2.42 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca(O_phthalate) +# Enthalpy of formation: -0 kcal/mol H2O + Ca+2 + B(OH)3 = CaB(OH)4+ + H+ -llnl_gamma 4 log_k -7.4222 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaB(OH)4+ +# Enthalpy of formation: -0 kcal/mol Ca+2 + HAcetate = CaAcetate+ + H+ -llnl_gamma 4 log_k -3.8263 - -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+ -# Enthalpy of formation: -245.62 kcal/mol + -delta_H 1.17152 kJ/mol # Calculated enthalpy of reaction CaAcetate+ +# Enthalpy of formation: -245.62 kcal/mol -analytic -8.8826e+0 3.1672e-3 -1.0764e+3 2.0526e+0 2.3599e+5 # -Range: 0-300 HCO3- + Ca+2 = CaCO3 + H+ -llnl_gamma 3 log_k -7.0017 - -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 -# Enthalpy of formation: -287.39 kcal/mol + -delta_H 30.5767 kJ/mol # Calculated enthalpy of reaction CaCO3 +# Enthalpy of formation: -287.39 kcal/mol -analytic 2.3045e+2 5.535e-2 -8.5056e+3 -9.1096e+1 -1.3279e+2 # -Range: 0-300 Cl- + Ca+2 = CaCl+ -llnl_gamma 4 log_k -0.6956 - -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ -# Enthalpy of formation: -169.25 kcal/mol + -delta_H 2.02087 kJ/mol # Calculated enthalpy of reaction CaCl+ +# Enthalpy of formation: -169.25 kcal/mol -analytic 8.1498e+1 3.8387e-2 -1.3763e+3 -3.5968e+1 -2.1501e+1 # -Range: 0-300 2 Cl- + Ca+2 = CaCl2 -llnl_gamma 3 log_k -0.6436 - -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 -# Enthalpy of formation: -211.06 kcal/mol + -delta_H -5.8325 kJ/mol # Calculated enthalpy of reaction CaCl2 +# Enthalpy of formation: -211.06 kcal/mol -analytic 1.8178e+2 7.691e-2 -3.1088e+3 -7.876e+1 -4.8563e+1 # -Range: 0-300 F- + Ca+2 = CaF+ -llnl_gamma 4 log_k 0.6817 - -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ -# Enthalpy of formation: -208.6 kcal/mol + -delta_H 5.6484 kJ/mol # Calculated enthalpy of reaction CaF+ +# Enthalpy of formation: -208.6 kcal/mol -analytic 7.8058e+1 3.8276e-2 -1.3289e+3 -3.4071e+1 -2.0759e+1 # -Range: 0-300 HPO4-2 + H+ + Ca+2 = CaH2PO4+ -llnl_gamma 4 log_k 1.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaH2PO4+ +# Enthalpy of formation: -0 kcal/mol HCO3- + Ca+2 = CaHCO3+ -llnl_gamma 4 log_k 1.0467 - -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ -# Enthalpy of formation: -294.35 kcal/mol + -delta_H 1.45603 kJ/mol # Calculated enthalpy of reaction CaHCO3+ +# Enthalpy of formation: -294.35 kcal/mol -analytic 5.5985e+1 3.4639e-2 -3.6972e+2 -2.5864e+1 -5.7859e+0 # -Range: 0-300 HPO4-2 + Ca+2 = CaHPO4 -llnl_gamma 3 log_k 2.74 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaHPO4 +# Enthalpy of formation: -0 kcal/mol NO3- + Ca+2 = CaNO3+ -llnl_gamma 4 log_k 0.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaNO3+ +# Enthalpy of formation: -0 kcal/mol H2O + Ca+2 = CaOH+ + H+ -llnl_gamma 4 log_k -12.85 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ca+2 = CaP2O7-2 + H2O -llnl_gamma 4 log_k 3.0537 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaP2O7-2 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Ca+2 = CaPO4- + H+ -llnl_gamma 4 log_k -5.8618 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ca+2 = CaSO4 -llnl_gamma 3 log_k 2.1111 - -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 -# Enthalpy of formation: -345.9 kcal/mol + -delta_H 5.4392 kJ/mol # Calculated enthalpy of reaction CaSO4 +# Enthalpy of formation: -345.9 kcal/mol -analytic 2.8618e+2 8.4084e-2 -7.688e+3 -1.1449e+2 -1.2005e+2 # -Range: 0-300 2 HAcetate + Cd+2 = Cd(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -6.3625 - -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2 -# Enthalpy of formation: -254.52 kcal/mol + -delta_H -17.4891 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)2 +# Enthalpy of formation: -254.52 kcal/mol -analytic -1.9344e+1 2.5894e-3 -3.2847e+3 5.8489e+0 7.8041e+5 # -Range: 0-300 3 HAcetate + Cd+2 = Cd(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -10.8558 - -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3- -# Enthalpy of formation: -376.01 kcal/mol + -delta_H -40.0409 kJ/mol # Calculated enthalpy of reaction Cd(Acetate)3- +# Enthalpy of formation: -376.01 kcal/mol -analytic 4.829e+1 -3.4317e-3 -1.5122e+4 -1.3203e+1 2.2479e+6 # -Range: 0-300 4 HAcetate + Cd+2 = Cd(Acetate)4-2 + 4 H+ -llnl_gamma 4 log_k -16.9163 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Acetate)4-2 +# Enthalpy of formation: -0 kcal/mol 2 Cyanide- + Cd+2 = Cd(Cyanide)2 -llnl_gamma 3 log_k 10.3551 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 - # Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)2 + # Enthalpy of formation: -0 kcal/mol 3 Cyanide- + Cd+2 = Cd(Cyanide)3- -llnl_gamma 4 log_k 14.8191 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- - # Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)3- + # Enthalpy of formation: -0 kcal/mol 4 Cyanide- + Cd+2 = Cd(Cyanide)4-2 -llnl_gamma 4 log_k 18.267 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 - # Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Cyanide)4-2 + # Enthalpy of formation: -0 kcal/mol 2 HCO3- + Cd+2 = Cd(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -14.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol 2 N3- + Cd+2 = Cd(N3)2 -llnl_gamma 0 log_k 2.4606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)2 +# Enthalpy of formation: -0 kcal/mol 3 N3- + Cd+2 = Cd(N3)3- -llnl_gamma 4 log_k 3.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)3- +# Enthalpy of formation: -0 kcal/mol 4 N3- + Cd+2 = Cd(N3)4-2 -llnl_gamma 4 log_k 3.4942 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(N3)4-2 +# Enthalpy of formation: -0 kcal/mol NH3 + Cd+2 = Cd(NH3)+2 -llnl_gamma 4.5 log_k 2.5295 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(NH3)+2 +# Enthalpy of formation: -0 kcal/mol 2 NH3 + Cd+2 = Cd(NH3)2+2 -llnl_gamma 4.5 log_k 4.876 - -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 -# Enthalpy of formation: -266.225 kJ/mol + -delta_H -27.6533 kJ/mol # Calculated enthalpy of reaction Cd(NH3)2+2 +# Enthalpy of formation: -266.225 kJ/mol -analytic 1.0738e+2 1.6071e-3 -3.2536e+3 -3.7202e+1 -5.0801e+1 # -Range: 0-300 4 NH3 + Cd+2 = Cd(NH3)4+2 -llnl_gamma 4.5 log_k 7.2914 - -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 -# Enthalpy of formation: -450.314 kJ/mol + -delta_H -49.0684 kJ/mol # Calculated enthalpy of reaction Cd(NH3)4+2 +# Enthalpy of formation: -450.314 kJ/mol -analytic 1.567e+2 -9.4949e-3 -5.0986e+3 -5.2316e+1 -7.9603e+1 # -Range: 0-300 2 H2O + Cd+2 = Cd(OH)2 + 2 H+ -llnl_gamma 3 log_k -20.3402 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Cd+2 = Cd(OH)3- + 3 H+ -llnl_gamma 4 log_k -33.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Cd+2 = Cd(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -47.3303 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)4-2 +# Enthalpy of formation: -0 kcal/mol H2O + Cl- + Cd+2 = Cd(OH)Cl + H+ -llnl_gamma 3 log_k -7.4328 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + Cd+2 = Cd(Thiocyanate)2 -llnl_gamma 3 log_k 1.8649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol 3 Thiocyanate- + Cd+2 = Cd(Thiocyanate)3- -llnl_gamma 4 log_k 1.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(Thiocyanate)3- +# Enthalpy of formation: -0 kcal/mol 2 Cd+2 + H2O = Cd2OH+3 + H+ -llnl_gamma 5 log_k -9.3851 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd2OH+3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 4 Cd+2 = Cd4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -362.1263 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol Cd+2 + Br- = CdBr+ -llnl_gamma 4 log_k 2.1424 - -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ -# Enthalpy of formation: -200.757 kJ/mol + -delta_H -3.35588 kJ/mol # Calculated enthalpy of reaction CdBr+ +# Enthalpy of formation: -200.757 kJ/mol -analytic 1.4922e+2 5.0059e-2 -3.3035e+3 -6.0984e+1 -5.1593e+1 # -Range: 0-300 2 Br- + Cd+2 = CdBr2 -llnl_gamma 3 log_k 2.8614 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr2 +# Enthalpy of formation: -0 kcal/mol 3 Br- + Cd+2 = CdBr3- -llnl_gamma 4 log_k 3.0968 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdBr3- +# Enthalpy of formation: -0 kcal/mol Cd+2 + HAcetate = CdAcetate+ + H+ -llnl_gamma 4 log_k -2.8294 - -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+ -# Enthalpy of formation: -135.92 kcal/mol + -delta_H -7.02912 kJ/mol # Calculated enthalpy of reaction CdAcetate+ +# Enthalpy of formation: -135.92 kcal/mol -analytic -8.8425e+0 1.7178e-3 -1.1758e+3 2.4435e+0 3.0321e+5 # -Range: 0-300 Cd+2 + Cyanide- = CdCyanide+ -llnl_gamma 4 log_k 5.3129 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCyanide+ +# Enthalpy of formation: -0 kcal/mol HCO3- + Cd+2 = CdCO3 + H+ -llnl_gamma 3 log_k -7.3288 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdCO3 +# Enthalpy of formation: -0 kcal/mol Cl- + Cd+2 = CdCl+ -llnl_gamma 4 log_k 2.7059 - -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ -# Enthalpy of formation: -240.639 kJ/mol + -delta_H 2.33843 kJ/mol # Calculated enthalpy of reaction CdCl+ +# Enthalpy of formation: -240.639 kJ/mol 2 Cl- + Cd+2 = CdCl2 -llnl_gamma 3 log_k 3.3384 - -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 -# Enthalpy of formation: -404.931 kJ/mol + -delta_H 5.1261 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -404.931 kJ/mol -analytic 1.4052e+2 4.9221e-2 -3.2625e+3 -5.6946e+1 -5.5451e+1 # -Range: 0-200 3 Cl- + Cd+2 = CdCl3- -llnl_gamma 4 log_k 2.7112 - -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- -# Enthalpy of formation: -561.198 kJ/mol + -delta_H 15.9388 kJ/mol # Calculated enthalpy of reaction CdCl3- +# Enthalpy of formation: -561.198 kJ/mol -analytic 3.5108e+2 1.0219e-1 -9.9103e+3 -1.3965e+2 -1.5474e+2 # -Range: 0-300 HCO3- + Cd+2 = CdHCO3+ -llnl_gamma 4 log_k 1.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdHCO3+ +# Enthalpy of formation: -0 kcal/mol I- + Cd+2 = CdI+ -llnl_gamma 4 log_k 2.071 - -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ -# Enthalpy of formation: -141.826 kJ/mol + -delta_H -9.02584 kJ/mol # Calculated enthalpy of reaction CdI+ +# Enthalpy of formation: -141.826 kJ/mol -analytic 1.5019e+2 5.032e-2 -3.081e+3 -6.1738e+1 -4.812e+1 # -Range: 0-300 2 I- + Cd+2 = CdI2 -llnl_gamma 3 log_k 3.4685 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI2 +# Enthalpy of formation: -0 kcal/mol 3 I- + Cd+2 = CdI3- -llnl_gamma 4 log_k 4.5506 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdI3- +# Enthalpy of formation: -0 kcal/mol 4 I- + Cd+2 = CdI4-2 -llnl_gamma 4 log_k 5.3524 - -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 -# Enthalpy of formation: -342.364 kJ/mol + -delta_H -38.8566 kJ/mol # Calculated enthalpy of reaction CdI4-2 +# Enthalpy of formation: -342.364 kJ/mol -analytic 4.3154e+2 1.4257e-1 -8.4464e+3 -1.7795e+2 -1.3193e+2 # -Range: 0-300 N3- + Cd+2 = CdN3+ -llnl_gamma 4 log_k 1.497 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdN3+ +# Enthalpy of formation: -0 kcal/mol NO2- + Cd+2 = CdNO2+ -llnl_gamma 4 log_k 2.37 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdNO2+ +# Enthalpy of formation: -0 kcal/mol H2O + Cd+2 = CdOH+ + H+ -llnl_gamma 4 log_k -10.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Cd+2 = CdP2O7-2 + H2O -llnl_gamma 4 log_k 4.8094 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdP2O7-2 +# Enthalpy of formation: -0 kcal/mol Thiocyanate- + Cd+2 = CdThiocyanate+ -llnl_gamma 4 log_k 1.3218 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdThiocyanate+ +# Enthalpy of formation: -0 kcal/mol SO4-2 + Cd+2 = CdSO4 -llnl_gamma 3 log_k 0.0028 - -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 -# Enthalpy of formation: -985.295 kJ/mol + -delta_H 0.20436 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -985.295 kJ/mol -analytic -8.9926e+0 -1.9109e-3 2.7454e+2 3.4949e+0 4.6651e+0 # -Range: 0-200 SeO4-2 + Cd+2 = CdSeO4 -llnl_gamma 3 log_k 2.27 - -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CdSeO4 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Ce+3 = Ce(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.8159 - -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+ -# Enthalpy of formation: -405.09 kcal/mol + -delta_H -22.9702 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)2+ +# Enthalpy of formation: -405.09 kcal/mol -analytic -3.4653e+1 2.0716e-4 -6.34e+2 1.0678e+1 4.8922e+5 # -Range: 0-300 3 HAcetate + Ce+3 = Ce(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.151 - -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3 -# Enthalpy of formation: -524.96 kcal/mol + -delta_H -38.7438 kJ/mol # Calculated enthalpy of reaction Ce(Acetate)3 +# Enthalpy of formation: -524.96 kcal/mol -analytic -2.3361e+1 2.3896e-3 -1.8035e+3 5.0888e+0 7.1021e+5 # -Range: 0-300 2 HCO3- + Ce+3 = Ce(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ce+3 = Ce(HPO4)2- -llnl_gamma 4 log_k 8.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 H2O + Ce+4 = Ce(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k 2.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)2+2 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ce+3 = Ce(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -6.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Ce+4 = Ce2(OH)2+6 + 2 H+ -llnl_gamma 6 log_k 3.0098 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(OH)2+6 +# Enthalpy of formation: -0 kcal/mol 5 H2O + 3 Ce+3 = Ce3(OH)5+4 + 5 H+ -llnl_gamma 5.5 log_k -33.4754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(OH)5+4 +# Enthalpy of formation: -0 kcal/mol Ce+3 + Br- = CeBr+2 -llnl_gamma 4.5 log_k 0.3797 - -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 -# Enthalpy of formation: -195.709 kcal/mol + -delta_H 3.0585 kJ/mol # Calculated enthalpy of reaction CeBr+2 +# Enthalpy of formation: -195.709 kcal/mol -analytic 7.579e+1 3.604e-2 -1.2647e+3 -3.3094e+1 -1.9757e+1 # -Range: 0-300 Ce+3 + HAcetate = CeAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.0304 - -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2 -# Enthalpy of formation: -286.39 kcal/mol + -delta_H -12.0918 kJ/mol # Calculated enthalpy of reaction CeAcetate+2 +# Enthalpy of formation: -286.39 kcal/mol -analytic -1.608e+1 6.6239e-4 -6.0721e+2 5.0845e+0 2.9512e+5 # -Range: 0-300 HCO3- + Ce+3 = CeCO3+ + H+ -llnl_gamma 4 log_k -2.9284 - -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ -# Enthalpy of formation: -309.988 kcal/mol + -delta_H 93.345 kJ/mol # Calculated enthalpy of reaction CeCO3+ +# Enthalpy of formation: -309.988 kcal/mol -analytic 2.3292e+2 5.3153e-2 -7.118e+3 -9.2061e+1 -1.1114e+2 # -Range: 0-300 Cl- + Ce+3 = CeCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 -# Enthalpy of formation: -203.8 kcal/mol + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction CeCl+2 +# Enthalpy of formation: -203.8 kcal/mol -analytic 8.3534e+1 3.8166e-2 -2.0058e+3 -3.5504e+1 -3.1324e+1 # -Range: 0-300 2 Cl- + Ce+3 = CeCl2+ -llnl_gamma 4 log_k 0.0308 - -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ -# Enthalpy of formation: -242.3 kcal/mol + -delta_H 20.7777 kJ/mol # Calculated enthalpy of reaction CeCl2+ +# Enthalpy of formation: -242.3 kcal/mol -analytic 2.3011e+2 8.1428e-2 -6.1292e+3 -9.4468e+1 -9.5708e+1 # -Range: 0-300 3 Cl- + Ce+3 = CeCl3 -llnl_gamma 3 log_k -0.3936 - -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 -# Enthalpy of formation: -283.5 kcal/mol + -delta_H 15.4766 kJ/mol # Calculated enthalpy of reaction CeCl3 +# Enthalpy of formation: -283.5 kcal/mol -analytic 4.4073e+2 1.2994e-1 -1.2308e+4 -1.7722e+2 -1.9218e+2 # -Range: 0-300 4 Cl- + Ce+3 = CeCl4- -llnl_gamma 4 log_k -0.7447 - -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- -# Enthalpy of formation: -327.6 kcal/mol + -delta_H -1.95811 kJ/mol # Calculated enthalpy of reaction CeCl4- +# Enthalpy of formation: -327.6 kcal/mol -analytic 5.223e+2 1.349e-1 -1.4859e+4 -2.0747e+2 -2.3201e+2 # -Range: 0-300 ClO4- + Ce+3 = CeClO4+2 -llnl_gamma 4.5 log_k 1.9102 - -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 -# Enthalpy of formation: -210.026 kcal/mol + -delta_H -49.0197 kJ/mol # Calculated enthalpy of reaction CeClO4+2 +# Enthalpy of formation: -210.026 kcal/mol -analytic -1.3609e+1 1.8115e-2 3.9869e+3 -1.3033e+0 6.2215e+1 # -Range: 0-300 F- + Ce+3 = CeF+2 -llnl_gamma 4.5 log_k 4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 -# Enthalpy of formation: -242 kcal/mol + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction CeF+2 +# Enthalpy of formation: -242 kcal/mol -analytic 1.0303e+2 4.173e-2 -2.8424e+3 -4.1094e+1 -4.4383e+1 # -Range: 0-300 2 F- + Ce+3 = CeF2+ -llnl_gamma 4 log_k 7.2714 - -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ -# Enthalpy of formation: -324.1 kcal/mol + -delta_H 15.0624 kJ/mol # Calculated enthalpy of reaction CeF2+ +# Enthalpy of formation: -324.1 kcal/mol -analytic 2.5063e+2 8.5224e-2 -6.2219e+3 -1.0017e+2 -9.716e+1 # -Range: 0-300 3 F- + Ce+3 = CeF3 -llnl_gamma 3 log_k 9.5144 - -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 -# Enthalpy of formation: -409.3 kcal/mol + -delta_H -6.0668 kJ/mol # Calculated enthalpy of reaction CeF3 +# Enthalpy of formation: -409.3 kcal/mol -analytic 4.6919e+2 1.3664e-1 -1.1745e+4 -1.8629e+2 -1.834e+2 # -Range: 0-300 4 F- + Ce+3 = CeF4- -llnl_gamma 4 log_k 11.3909 - -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- -# Enthalpy of formation: -498.9 kcal/mol + -delta_H -45.6056 kJ/mol # Calculated enthalpy of reaction CeF4- +# Enthalpy of formation: -498.9 kcal/mol -analytic 5.3522e+2 1.3856e-1 -1.2722e+4 -2.1112e+2 -1.9868e+2 # -Range: 0-300 HPO4-2 + H+ + Ce+3 = CeH2PO4+2 -llnl_gamma 4.5 log_k 9.6684 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 -# Enthalpy of formation: -480.1 kcal/mol + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction CeH2PO4+2 +# Enthalpy of formation: -480.1 kcal/mol -analytic 1.1338e+2 6.3771e-2 5.2908e+1 -4.9649e+1 7.9189e-1 # -Range: 0-300 HCO3- + Ce+3 = CeHCO3+2 -llnl_gamma 4.5 log_k 1.919 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 -# Enthalpy of formation: -330.2 kcal/mol + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction CeHCO3+2 +# Enthalpy of formation: -330.2 kcal/mol -analytic 4.4441e+1 3.2077e-2 -3.0714e+2 -2.0622e+1 -4.806e+0 # -Range: 0-300 HPO4-2 + Ce+3 = CeHPO4+ -llnl_gamma 4 log_k 5.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CeHPO4+ +# Enthalpy of formation: -0 kcal/mol IO3- + Ce+3 = CeIO3+2 -llnl_gamma 4.5 log_k 1.9 - -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 -# Enthalpy of formation: -225.358 kcal/mol + -delta_H -21.1627 kJ/mol # Calculated enthalpy of reaction CeIO3+2 +# Enthalpy of formation: -225.358 kcal/mol -analytic 3.3756e+1 2.8528e-2 1.2847e+3 -1.8042e+1 2.0036e+1 # -Range: 0-300 NO3- + Ce+3 = CeNO3+2 -llnl_gamma 4.5 log_k 1.3143 - -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 -# Enthalpy of formation: -223.2 kcal/mol + -delta_H -26.6563 kJ/mol # Calculated enthalpy of reaction CeNO3+2 +# Enthalpy of formation: -223.2 kcal/mol -analytic 2.2772e+1 2.5931e-2 1.995e+3 -1.449e+1 3.1124e+1 # -Range: 0-300 H2O + Ce+3 = CeO+ + 2 H+ -llnl_gamma 4 log_k -16.4103 - -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ -# Enthalpy of formation: -208.9 kcal/mol + -delta_H 112.202 kJ/mol # Calculated enthalpy of reaction CeO+ +# Enthalpy of formation: -208.9 kcal/mol -analytic 1.9881e+2 3.1302e-2 -1.4331e+4 -7.1323e+1 -2.2368e+2 # -Range: 0-300 2 H2O + Ce+3 = CeO2- + 4 H+ -llnl_gamma 4 log_k -38.758 - -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- -# Enthalpy of formation: -230.3 kcal/mol + -delta_H 308.503 kJ/mol # Calculated enthalpy of reaction CeO2- +# Enthalpy of formation: -230.3 kcal/mol -analytic 1.0059e+2 3.4824e-3 -1.5873e+4 -3.3056e+1 -4.7656e+5 # -Range: 0-300 2 H2O + Ce+3 = CeO2H + 3 H+ -llnl_gamma 3 log_k -26.1503 - -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H -# Enthalpy of formation: -249.5 kcal/mol + -delta_H 228.17 kJ/mol # Calculated enthalpy of reaction CeO2H +# Enthalpy of formation: -249.5 kcal/mol -analytic 3.565e+2 4.6708e-2 -2.432e+4 -1.2731e+2 -3.7959e+2 # -Range: 0-300 H2O + Ce+3 = CeOH+2 + H+ -llnl_gamma 4.5 log_k -8.4206 - -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 -# Enthalpy of formation: -218.2 kcal/mol + -delta_H 73.2911 kJ/mol # Calculated enthalpy of reaction CeOH+2 +# Enthalpy of formation: -218.2 kcal/mol -analytic 7.5809e+1 1.2863e-2 -6.7244e+3 -2.6473e+1 -1.0495e+2 # -Range: 0-300 H2O + Ce+4 = CeOH+3 + H+ -llnl_gamma 5 log_k 3.2049 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CeOH+3 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Ce+3 = CePO4 + H+ -llnl_gamma 3 log_k -0.9718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ce+3 = CeSO4+ -llnl_gamma 4 log_k -3.687 - -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ -# Enthalpy of formation: -380.2 kcal/mol + -delta_H 19.2464 kJ/mol # Calculated enthalpy of reaction CeSO4+ +# Enthalpy of formation: -380.2 kcal/mol -analytic 3.0156e+2 8.5149e-2 -1.1025e+4 -1.1866e+2 -1.7213e+2 # -Range: 0-300 2 HAcetate + Co+2 = Co(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.1468 - -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2 -# Enthalpy of formation: -251.46 kcal/mol + -delta_H -22.4262 kJ/mol # Calculated enthalpy of reaction Co(Acetate)2 +# Enthalpy of formation: -251.46 kcal/mol -analytic -2.0661e+1 2.9014e-3 -2.2146e+3 5.1702e+0 6.4968e+5 # -Range: 0-300 3 HAcetate + Co+2 = Co(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -11.281 - -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3- -# Enthalpy of formation: -373.73 kcal/mol + -delta_H -48.2415 kJ/mol # Calculated enthalpy of reaction Co(Acetate)3- +# Enthalpy of formation: -373.73 kcal/mol -analytic 6.3384e+1 -4.0669e-3 -1.4715e+4 -1.9518e+1 2.1524e+6 # -Range: 0-300 2 HS- + Co+2 = Co(HS)2 -llnl_gamma 3 log_k 9.0306 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(HS)2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Co+2 = Co(OH)2 + 2 H+ -llnl_gamma 3 log_k -18.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: -0 kcal/mol 4 H2O + Co+2 = Co(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -45.7803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)4-2 +# Enthalpy of formation: -0 kcal/mol H2O + 2 Co+2 = Co2OH+3 + H+ -llnl_gamma 5 log_k -11.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co2OH+3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 4 Co+2 = Co4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -30.3803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol 2 Br- + Co+2 = CoBr2 -llnl_gamma 3 log_k -0.0358 - -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 -# Enthalpy of formation: -301.73 kJ/mol + -delta_H -0.56568 kJ/mol # Calculated enthalpy of reaction CoBr2 +# Enthalpy of formation: -301.73 kJ/mol -analytic 5.8731e+0 8.0908e-4 -1.8986e+2 -2.2295e+0 -3.2261e+0 # -Range: 0-200 Co+2 + HAcetate = CoAcetate+ + H+ -llnl_gamma 4 log_k -3.2985 - -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+ -# Enthalpy of formation: -132.08 kcal/mol + -delta_H -8.70272 kJ/mol # Calculated enthalpy of reaction CoAcetate+ +# Enthalpy of formation: -132.08 kcal/mol -analytic -5.4858e+0 1.9147e-3 -1.1292e+3 9.0555e-1 2.8223e+5 # -Range: 0-300 Co+2 + Cl- = CoCl+ -llnl_gamma 4 log_k 0.1547 - -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ -# Enthalpy of formation: -53.422 kcal/mol + -delta_H 1.71962 kJ/mol # Calculated enthalpy of reaction CoCl+ +# Enthalpy of formation: -53.422 kcal/mol -analytic 1.5234e+2 5.6958e-2 -3.3258e+3 -6.3849e+1 -5.1942e+1 # -Range: 0-300 HS- + Co+2 = CoHS+ -llnl_gamma 4 log_k 5.9813 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHS+ +# Enthalpy of formation: -0 kcal/mol 2 I- + Co+2 = CoI2 -llnl_gamma 3 log_k -0.0944 - -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 -# Enthalpy of formation: -168.785 kJ/mol + -delta_H 3.1774 kJ/mol # Calculated enthalpy of reaction CoI2 +# Enthalpy of formation: -168.785 kJ/mol -analytic 3.6029e+1 1.0128e-2 -1.1219e+3 -1.4301e+1 -1.9064e+1 # -Range: 0-200 NO3- + Co+2 = CoNO3+ -llnl_gamma 4 log_k 0.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoNO3+ +# Enthalpy of formation: -0 kcal/mol Co+2 + S2O3-2 = CoS2O3 -llnl_gamma 3 log_k 0.8063 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoS2O3 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Co+2 = CoSO4 -llnl_gamma 3 log_k 0.0436 - -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 -# Enthalpy of formation: -967.375 kJ/mol + -delta_H 0.3842 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -967.375 kJ/mol -analytic 2.4606e+0 1.0086e-3 -6.145e+1 -1.0148e+0 -1.0444e+0 # -Range: 0-200 SeO4-2 + Co+2 = CoSeO4 -llnl_gamma 3 log_k 2.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO4 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Cr+3 = Cr(OH)2+ + 2 H+ -llnl_gamma 4 log_k -9.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Cr+3 = Cr(OH)3 + 3 H+ -llnl_gamma 3 log_k -18 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + Cr+3 = Cr(OH)4- + 4 H+ -llnl_gamma 4 log_k -27.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr(OH)4- +# Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Cr+3 = Cr2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -5.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 2 H+ + 2 CrO4-2 = Cr2O7-2 + H2O -llnl_gamma 4 log_k 14.5192 - -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 -# Enthalpy of formation: -356.2 kcal/mol + -delta_H -13.8783 kJ/mol # Calculated enthalpy of reaction Cr2O7-2 +# Enthalpy of formation: -356.2 kcal/mol -analytic 1.3749e+2 6.5773e-2 -7.9472e+2 -5.6525e+1 -1.2441e+1 # -Range: 0-300 4 H2O + 3 Cr+3 = Cr3(OH)4+5 + 4 H+ -llnl_gamma 6 log_k -8.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cr3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol Cr+3 + Br- = CrBr+2 -llnl_gamma 4.5 log_k -2.7813 - -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 -# Enthalpy of formation: -78.018 kcal/mol + -delta_H 33.564 kJ/mol # Calculated enthalpy of reaction CrBr+2 +# Enthalpy of formation: -78.018 kcal/mol -analytic 9.4384e+1 3.4704e-2 -3.675e+3 -3.8461e+1 -5.7373e+1 # -Range: 0-300 Cr+3 + Cl- = CrCl+2 -llnl_gamma 4.5 log_k -0.149 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CrCl+2 +# Enthalpy of formation: -0 kcal/mol 2 Cl- + Cr+3 = CrCl2+ -llnl_gamma 4 log_k 0.1596 - -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ -# Enthalpy of formation: -126.997 kcal/mol + -delta_H 41.2919 kJ/mol # Calculated enthalpy of reaction CrCl2+ +# Enthalpy of formation: -126.997 kcal/mol -analytic 2.0114e+2 7.3878e-2 -6.2218e+3 -8.1677e+1 -9.7144e+1 # -Range: 0-300 Cl- + 2 H+ + CrO4-2 = CrO3Cl- + H2O -llnl_gamma 4 log_k 7.527 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CrO3Cl- +# Enthalpy of formation: -0 kcal/mol -analytic 2.7423e+2 1.0013e-1 -6.0072e+3 -1.1168e+2 -9.3817e+1 # -Range: 0-300 H2O + Cr+3 = CrOH+2 + H+ -llnl_gamma 4.5 log_k -4 - -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CrOH+2 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Cs+ = Cs(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.771 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2- -# Enthalpy of formation: -293.57 kcal/mol + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Cs(Acetate)2- +# Enthalpy of formation: -293.57 kcal/mol -analytic -1.6956e+2 -4.0378e-2 4.5773e+3 6.3241e+1 7.1475e+1 # -Range: 0-300 Cs+ + Br- = CsBr -llnl_gamma 3 log_k -0.2712 - -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr -# Enthalpy of formation: -88.09 kcal/mol + -delta_H 10.9621 kJ/mol # Calculated enthalpy of reaction CsBr +# Enthalpy of formation: -88.09 kcal/mol -analytic 1.2064e+2 3.2e-2 -3.877e+3 -4.7458e+1 -6.0533e+1 # -Range: 0-300 Cs+ + HAcetate = CsAcetate + H+ -llnl_gamma 3 log_k -4.7352 - -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate -# Enthalpy of formation: -176.32 kcal/mol + -delta_H 6.0668 kJ/mol # Calculated enthalpy of reaction CsAcetate +# Enthalpy of formation: -176.32 kcal/mol -analytic 2.428e+1 -2.8642e-3 -3.1339e+3 -8.1616e+0 2.2684e+5 # -Range: 0-300 Cs+ + Cl- = CsCl -llnl_gamma 3 log_k -0.1385 - -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl -# Enthalpy of formation: -100.95 kcal/mol + -delta_H 2.73215 kJ/mol # Calculated enthalpy of reaction CsCl +# Enthalpy of formation: -100.95 kcal/mol -analytic 1.2472e+2 3.373e-2 -3.913e+3 -4.9212e+1 -6.1096e+1 # -Range: 0-300 I- + Cs+ = CsI -llnl_gamma 3 log_k 0.2639 - -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI -# Enthalpy of formation: -76.84 kcal/mol + -delta_H -6.56888 kJ/mol # Calculated enthalpy of reaction CsI +# Enthalpy of formation: -76.84 kcal/mol -analytic 1.1555e+2 3.1419e-2 -3.3496e+3 -4.5828e+1 -5.2302e+1 # -Range: 0-300 2 HAcetate + Cu+2 = Cu(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -5.8824 - -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2 -# Enthalpy of formation: -222.69 kcal/mol + -delta_H -25.899 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2 +# Enthalpy of formation: -222.69 kcal/mol -analytic -2.6689e+1 1.8048e-3 -1.8244e+3 7.7008e+0 6.5408e+5 # -Range: 0-300 2 HAcetate + Cu+ = Cu(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.2139 - -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2- -# Enthalpy of formation: -219.74 kcal/mol + -delta_H -19.5476 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)2- +# Enthalpy of formation: -219.74 kcal/mol -analytic -3.2712e+2 -5.9087e-2 1.1386e+4 1.2017e+2 1.7777e+2 # -Range: 0-300 3 HAcetate + Cu+2 = Cu(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -9.3788 - -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3- -# Enthalpy of formation: -345.32 kcal/mol + -delta_H -53.2205 kJ/mol # Calculated enthalpy of reaction Cu(Acetate)3- +# Enthalpy of formation: -345.32 kcal/mol -analytic 3.9475e+1 -6.2867e-3 -1.3233e+4 -1.0643e+1 2.1121e+6 # -Range: 0-300 2 HCO3- + Cu+2 = Cu(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -10.4757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol 2 NH3 + Cu+2 = Cu(NH3)2+2 -llnl_gamma 4.5 log_k 7.4512 - -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 -# Enthalpy of formation: -142.112 kJ/mol + -delta_H -45.1269 kJ/mol # Calculated enthalpy of reaction Cu(NH3)2+2 +# Enthalpy of formation: -142.112 kJ/mol -analytic 1.1526e+2 4.8192e-3 -2.5139e+3 -4.0733e+1 -3.9261e+1 # -Range: 0-300 3 NH3 + Cu+2 = Cu(NH3)3+2 -llnl_gamma 4.5 log_k 10.2719 - -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 -# Enthalpy of formation: -245.6 kJ/mol + -delta_H -67.2779 kJ/mol # Calculated enthalpy of reaction Cu(NH3)3+2 +# Enthalpy of formation: -245.6 kJ/mol -analytic 1.3945e+2 -3.8236e-4 -2.8137e+3 -4.8336e+1 -4.3946e+1 # -Range: 0-300 2 NO2- + Cu+2 = Cu(NO2)2 -llnl_gamma 3 log_k 3.03 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu(NO2)2 +# Enthalpy of formation: -0 kcal/mol Cu+ + HAcetate = CuAcetate + H+ -llnl_gamma 3 log_k -4.4274 - -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate -# Enthalpy of formation: -99.97 kcal/mol + -delta_H -4.19237 kJ/mol # Calculated enthalpy of reaction CuAcetate +# Enthalpy of formation: -99.97 kcal/mol -analytic 6.3784e+0 -4.5464e-4 -1.9995e+3 -2.8359e+0 2.7224e+5 # -Range: 0-300 Cu+2 + HAcetate = CuAcetate+ + H+ -llnl_gamma 4 log_k -2.5252 - -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ -# Enthalpy of formation: -103.12 kcal/mol + -delta_H -11.3805 kJ/mol # Calculated enthalpy of reaction CuAcetate+ +# Enthalpy of formation: -103.12 kcal/mol -analytic -1.493e+1 5.1278e-4 -3.4874e+2 4.3605e+0 2.3504e+5 # -Range: 0-300 2 H2O + HCO3- + Cu+2 = CuCO3(OH)2-2 + 3 H+ -llnl_gamma 4 log_k -23.444 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3(OH)2-2 +# Enthalpy of formation: -0 kcal/mol HCO3- + Cu+2 = CuCO3 + H+ -llnl_gamma 3 log_k -3.3735 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCO3 +# Enthalpy of formation: -0 kcal/mol Cu+2 + Cl- = CuCl+ -llnl_gamma 4 log_k 0.437 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl+ +# Enthalpy of formation: -0 kcal/mol 2 Cl- + Cu+2 = CuCl2 -llnl_gamma 3 log_k 0.1585 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2 +# Enthalpy of formation: -0 kcal/mol 2 Cl- + Cu+ = CuCl2- -llnl_gamma 4 log_k 4.8212 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl2- +# Enthalpy of formation: -0 kcal/mol 3 Cl- + Cu+ = CuCl3-2 -llnl_gamma 4 log_k 5.6289 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl3-2 +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Cu+2 = CuCl4-2 -llnl_gamma 4 log_k -4.5681 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuCl4-2 +# Enthalpy of formation: -0 kcal/mol F- + Cu+2 = CuF+ -llnl_gamma 4 log_k 1.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Cu+2 = CuH2PO4+ -llnl_gamma 4 log_k 8.9654 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuH2PO4+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Cu+2 = CuHPO4 -llnl_gamma 3 log_k 4.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuHPO4 +# Enthalpy of formation: -0 kcal/mol NH3 + Cu+2 = CuNH3+2 -llnl_gamma 4.5 log_k 4.04 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNH3+2 +# Enthalpy of formation: -0 kcal/mol NO2- + Cu+2 = CuNO2+ -llnl_gamma 4 log_k 2.02 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuNO2+ +# Enthalpy of formation: -0 kcal/mol 2 H2O + Cu+2 = CuO2-2 + 4 H+ -llnl_gamma 4 log_k -39.4497 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuO2-2 +# Enthalpy of formation: -0 kcal/mol H2O + Cu+2 = CuOH+ + H+ -llnl_gamma 4 log_k -7.2875 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuOH+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Cu+2 = CuPO4- + H+ -llnl_gamma 4 log_k -2.4718 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Cu+2 = CuSO4 -llnl_gamma 0 log_k 2.36 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSO4 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Dy+3 = Dy(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9625 - -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+ -# Enthalpy of formation: -405.71 kcal/mol + -delta_H -29.3298 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)2+ +# Enthalpy of formation: -405.71 kcal/mol -analytic -2.7249e+1 2.7507e-3 -1.75e+3 7.9356e+0 6.8668e+5 # -Range: 0-300 3 HAcetate + Dy+3 = Dy(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3489 - -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3 -# Enthalpy of formation: -526.62 kcal/mol + -delta_H -49.4549 kJ/mol # Calculated enthalpy of reaction Dy(Acetate)3 +# Enthalpy of formation: -526.62 kcal/mol -analytic -2.4199e+1 6.2065e-3 -2.8937e+3 5.0176e+0 1.0069e+6 # -Range: 0-300 2 HCO3- + Dy+3 = Dy(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.4576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Dy+3 = Dy(HPO4)2- -llnl_gamma 4 log_k 9.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with DyO2- #4.0000 H2O + 1.0000 Dy+++ = Dy(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -33.4803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- -# Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)4- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Dy+3 = Dy(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Dy+3 = Dy(SO4)2- -llnl_gamma 4 log_k 5 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(SO4)2- +# Enthalpy of formation: -0 kcal/mol Dy+3 + HAcetate = DyAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1037 - -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2 -# Enthalpy of formation: -286.15 kcal/mol + -delta_H -14.8532 kJ/mol # Calculated enthalpy of reaction DyAcetate+2 +# Enthalpy of formation: -286.15 kcal/mol -analytic -1.3635e+1 1.7329e-3 -9.4636e+2 4.09e+0 3.6282e+5 # -Range: 0-300 HCO3- + Dy+3 = DyCO3+ + H+ -llnl_gamma 4 log_k -2.3324 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ -# Enthalpy of formation: -310.1 kcal/mol + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction DyCO3+ +# Enthalpy of formation: -310.1 kcal/mol -analytic 2.3742e+2 5.4342e-2 -6.9953e+3 -9.3949e+1 -1.0922e+2 # -Range: 0-300 Dy+3 + Cl- = DyCl+2 -llnl_gamma 4.5 log_k 0.2353 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 -# Enthalpy of formation: -203.2 kcal/mol + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction DyCl+2 +# Enthalpy of formation: -203.2 kcal/mol -analytic 6.9134e+1 3.7129e-2 -1.3839e+3 -3.0432e+1 -2.1615e+1 # -Range: 0-300 2 Cl- + Dy+3 = DyCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ -# Enthalpy of formation: -242.2 kcal/mol + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction DyCl2+ +# Enthalpy of formation: -242.2 kcal/mol -analytic 1.8868e+2 7.7901e-2 -4.3528e+3 -7.9735e+1 -6.7978e+1 # -Range: 0-300 3 Cl- + Dy+3 = DyCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 -# Enthalpy of formation: -284.2 kcal/mol + -delta_H 8.78222 kJ/mol # Calculated enthalpy of reaction DyCl3 +# Enthalpy of formation: -284.2 kcal/mol -analytic 3.6761e+2 1.2471e-1 -9.0651e+3 -1.5147e+2 -1.4156e+2 # -Range: 0-300 4 Cl- + Dy+3 = DyCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- -# Enthalpy of formation: -329.6 kcal/mol + -delta_H -14.0917 kJ/mol # Calculated enthalpy of reaction DyCl4- +# Enthalpy of formation: -329.6 kcal/mol -analytic 3.9134e+2 1.2288e-1 -9.2351e+3 -1.6078e+2 -1.4422e+2 # -Range: 0-300 F- + Dy+3 = DyF+2 -llnl_gamma 4.5 log_k 4.6619 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 -# Enthalpy of formation: -241.1 kcal/mol + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction DyF+2 +# Enthalpy of formation: -241.1 kcal/mol -analytic 9.112e+1 4.1193e-2 -2.3302e+3 -3.6734e+1 -3.6388e+1 # -Range: 0-300 2 F- + Dy+3 = DyF2+ -llnl_gamma 4 log_k 8.151 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ -# Enthalpy of formation: -323.8 kcal/mol + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction DyF2+ +# Enthalpy of formation: -323.8 kcal/mol -analytic 2.1325e+2 8.2483e-2 -4.5864e+3 -8.6587e+1 -7.1629e+1 # -Range: 0-300 3 F- + Dy+3 = DyF3 -llnl_gamma 3 log_k 10.7605 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 -# Enthalpy of formation: -409.8 kcal/mol + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction DyF3 +# Enthalpy of formation: -409.8 kcal/mol -analytic 3.9766e+2 1.3143e-1 -8.5607e+3 -1.6056e+2 -1.337e+2 # -Range: 0-300 4 F- + Dy+3 = DyF4- -llnl_gamma 4 log_k 12.8569 - -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- -# Enthalpy of formation: -500.8 kcal/mol + -delta_H -57.3208 kJ/mol # Calculated enthalpy of reaction DyF4- +# Enthalpy of formation: -500.8 kcal/mol -analytic 4.1672e+2 1.2922e-1 -7.4445e+3 -1.6867e+2 -1.1629e+2 # -Range: 0-300 HPO4-2 + H+ + Dy+3 = DyH2PO4+2 -llnl_gamma 4.5 log_k 9.3751 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 -# Enthalpy of formation: -479.7 kcal/mol + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction DyH2PO4+2 +# Enthalpy of formation: -479.7 kcal/mol -analytic 9.8183e+1 6.2578e-2 7.1784e+2 -4.4383e+1 1.1172e+1 # -Range: 0-300 HCO3- + Dy+3 = DyHCO3+2 -llnl_gamma 4.5 log_k 1.6991 - -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 -# Enthalpy of formation: -329.7 kcal/mol + -delta_H 7.10443 kJ/mol # Calculated enthalpy of reaction DyHCO3+2 +# Enthalpy of formation: -329.7 kcal/mol -analytic 2.8465e+1 3.0703e-2 3.9229e+2 -1.5036e+1 6.1127e+0 # -Range: 0-300 HPO4-2 + Dy+3 = DyHPO4+ -llnl_gamma 4 log_k 5.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction DyHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Dy+3 = DyNO3+2 -llnl_gamma 4.5 log_k 0.1415 - -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 -# Enthalpy of formation: -223.2 kcal/mol + -delta_H -30.4219 kJ/mol # Calculated enthalpy of reaction DyNO3+2 +# Enthalpy of formation: -223.2 kcal/mol -analytic 6.4353e+0 2.4556e-2 2.5866e+3 -8.9975e+0 4.0359e+1 # -Range: 0-300 H2O + Dy+3 = DyO+ + 2 H+ -llnl_gamma 4 log_k -16.1171 - -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ -# Enthalpy of formation: -209 kcal/mol + -delta_H 108.018 kJ/mol # Calculated enthalpy of reaction DyO+ +# Enthalpy of formation: -209 kcal/mol -analytic 1.9069e+2 3.0358e-2 -1.3796e+4 -6.8532e+1 -2.1532e+2 # -Range: 0-300 2 H2O + Dy+3 = DyO2- + 4 H+ -llnl_gamma 4 log_k -33.4804 - -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- -# Enthalpy of formation: -237.7 kcal/mol + -delta_H 273.776 kJ/mol # Calculated enthalpy of reaction DyO2- +# Enthalpy of formation: -237.7 kcal/mol -analytic 7.7395e+1 4.4204e-4 -1.357e+4 -2.4546e+1 -4.232e+5 # -Range: 0-300 2 H2O + Dy+3 = DyO2H + 3 H+ -llnl_gamma 3 log_k -24.8309 - -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H -# Enthalpy of formation: -251.1 kcal/mol + -delta_H 217.71 kJ/mol # Calculated enthalpy of reaction DyO2H +# Enthalpy of formation: -251.1 kcal/mol -analytic 3.3576e+2 4.6004e-2 -2.2868e+4 -1.2027e+2 -3.5693e+2 # -Range: 0-300 H2O + Dy+3 = DyOH+2 + H+ -llnl_gamma 4.5 log_k -7.8342 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 -# Enthalpy of formation: -216.5 kcal/mol + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction DyOH+2 +# Enthalpy of formation: -216.5 kcal/mol -analytic 7.0856e+1 1.2473e-2 -6.2419e+3 -2.4841e+1 -9.742e+1 # -Range: 0-300 HPO4-2 + Dy+3 = DyPO4 + H+ -llnl_gamma 3 log_k 0.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Dy+3 = DySO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ -# Enthalpy of formation: -379 kcal/mol + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction DySO4+ +# Enthalpy of formation: -379 kcal/mol -analytic 3.0672e+2 8.6459e-2 -9.0386e+3 -1.2063e+2 -1.4113e+2 # -Range: 0-300 2 HAcetate + Er+3 = Er(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9844 - -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+ -# Enthalpy of formation: -408.54 kcal/mol + -delta_H -32.8026 kJ/mol # Calculated enthalpy of reaction Er(Acetate)2+ +# Enthalpy of formation: -408.54 kcal/mol -analytic -3.1458e+1 1.4715e-3 -1.0556e+3 9.1586e+0 6.1669e+5 # -Range: 0-300 3 HAcetate + Er+3 = Er(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3783 - -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3 -# Enthalpy of formation: -529.99 kcal/mol + -delta_H -55.187 kJ/mol # Calculated enthalpy of reaction Er(Acetate)3 +# Enthalpy of formation: -529.99 kcal/mol -analytic -2.1575e+1 5.974e-3 -2.0489e+3 3.3624e+0 8.8933e+5 # -Range: 0-300 2 HCO3- + Er+3 = Er(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Er+3 = Er(HPO4)2- -llnl_gamma 4 log_k 10 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with ErO2- #4.0000 H2O + 1.0000 Er+++ = Er(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -32.5803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- -# Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)4- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Er+3 = Er(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Er+3 = Er(SO4)2- -llnl_gamma 4 log_k 5 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(SO4)2- +# Enthalpy of formation: -0 kcal/mol Er+3 + HAcetate = ErAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1184 - -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2 -# Enthalpy of formation: -288.52 kcal/mol + -delta_H -16.4013 kJ/mol # Calculated enthalpy of reaction ErAcetate+2 +# Enthalpy of formation: -288.52 kcal/mol -analytic -1.2519e+1 1.5558e-3 -8.5344e+2 3.5918e+0 3.4888e+5 # -Range: 0-300 HCO3- + Er+3 = ErCO3+ + H+ -llnl_gamma 4 log_k -2.1858 - -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ -# Enthalpy of formation: -312.6 kcal/mol + -delta_H 87.0188 kJ/mol # Calculated enthalpy of reaction ErCO3+ +# Enthalpy of formation: -312.6 kcal/mol -analytic 2.3838e+2 5.4549e-2 -6.9433e+3 -9.4373e+1 -1.0841e+2 # -Range: 0-300 Er+3 + Cl- = ErCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 -# Enthalpy of formation: -205.4 kcal/mol + -delta_H 12.6901 kJ/mol # Calculated enthalpy of reaction ErCl+2 +# Enthalpy of formation: -205.4 kcal/mol -analytic 7.4113e+1 3.7462e-2 -1.53e+3 -3.2257e+1 -2.3896e+1 # -Range: 0-300 2 Cl- + Er+3 = ErCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ -# Enthalpy of formation: -244.7 kcal/mol + -delta_H 15.3385 kJ/mol # Calculated enthalpy of reaction ErCl2+ +# Enthalpy of formation: -244.7 kcal/mol -analytic 2.0259e+2 7.8907e-2 -4.8271e+3 -8.4835e+1 -7.5382e+1 # -Range: 0-300 3 Cl- + Er+3 = ErCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 -# Enthalpy of formation: -287.1 kcal/mol + -delta_H 5.01662 kJ/mol # Calculated enthalpy of reaction ErCl3 +# Enthalpy of formation: -287.1 kcal/mol -analytic 3.9721e+2 1.2757e-1 -1.0045e+4 -1.6244e+2 -1.5686e+2 # -Range: 0-300 4 Cl- + Er+3 = ErCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- -# Enthalpy of formation: -333.2 kcal/mol + -delta_H -20.7861 kJ/mol # Calculated enthalpy of reaction ErCl4- +# Enthalpy of formation: -333.2 kcal/mol -analytic 4.3471e+2 1.2627e-1 -1.0669e+4 -1.7677e+2 -1.666e+2 # -Range: 0-300 F- + Er+3 = ErF+2 -llnl_gamma 4.5 log_k 4.7352 - -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 -# Enthalpy of formation: -242.9 kcal/mol + -delta_H 24.058 kJ/mol # Calculated enthalpy of reaction ErF+2 +# Enthalpy of formation: -242.9 kcal/mol -analytic 9.7079e+1 4.1707e-2 -2.6028e+3 -3.8805e+1 -4.0643e+1 # -Range: 0-300 2 F- + Er+3 = ErF2+ -llnl_gamma 4 log_k 8.2976 - -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ -# Enthalpy of formation: -325.7 kcal/mol + -delta_H 12.9704 kJ/mol # Calculated enthalpy of reaction ErF2+ +# Enthalpy of formation: -325.7 kcal/mol -analytic 2.2892e+2 8.3842e-2 -5.2174e+3 -9.2172e+1 -8.1481e+1 # -Range: 0-300 3 F- + Er+3 = ErF3 -llnl_gamma 3 log_k 10.9071 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 -# Enthalpy of formation: -411.9 kcal/mol + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction ErF3 +# Enthalpy of formation: -411.9 kcal/mol -analytic 4.2782e+2 1.3425e-1 -9.7064e+3 -1.7148e+2 -1.5158e+2 # -Range: 0-300 4 F- + Er+3 = ErF4- -llnl_gamma 4 log_k 13.0768 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- -# Enthalpy of formation: -503.5 kcal/mol + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction ErF4- +# Enthalpy of formation: -503.5 kcal/mol -analytic 4.6524e+2 1.3372e-1 -9.1895e+3 -1.8636e+2 -1.4353e+2 # -Range: 0-300 HPO4-2 + H+ + Er+3 = ErH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 -# Enthalpy of formation: -482.2 kcal/mol + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction ErH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol -analytic 1.0254e+2 6.2786e-2 6.359e+2 -4.6029e+1 9.892e+0 # -Range: 0-300 HCO3- + Er+3 = ErHCO3+2 -llnl_gamma 4.5 log_k 1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 -# Enthalpy of formation: -332.2 kcal/mol + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction ErHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol -analytic 3.245e+1 3.0822e-2 3.1601e+2 -1.6528e+1 4.9212e+0 # -Range: 0-300 HPO4-2 + Er+3 = ErHPO4+ -llnl_gamma 4 log_k 5.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ErHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Er+3 = ErNO3+2 -llnl_gamma 4.5 log_k 0.1415 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 -# Enthalpy of formation: -226 kcal/mol + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction ErNO3+2 +# Enthalpy of formation: -226 kcal/mol -analytic 1.0381e+1 2.471e-2 2.5752e+3 -1.0596e+1 4.0181e+1 # -Range: 0-300 H2O + Er+3 = ErO+ + 2 H+ -llnl_gamma 4 log_k -15.9705 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ -# Enthalpy of formation: -211.6 kcal/mol + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction ErO+ +# Enthalpy of formation: -211.6 kcal/mol -analytic 1.7556e+2 2.8655e-2 -1.3134e+4 -6.305e+1 -2.0499e+2 # -Range: 0-300 2 H2O + Er+3 = ErO2- + 4 H+ -llnl_gamma 4 log_k -32.6008 - -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- -# Enthalpy of formation: -241.5 kcal/mol + -delta_H 266.245 kJ/mol # Calculated enthalpy of reaction ErO2- +# Enthalpy of formation: -241.5 kcal/mol -analytic 1.4987e+2 9.1241e-3 -1.8521e+4 -4.974e+1 -2.8905e+2 # -Range: 0-300 2 H2O + Er+3 = ErO2H + 3 H+ -llnl_gamma 3 log_k -24.3178 - -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H -# Enthalpy of formation: -254.3 kcal/mol + -delta_H 212.689 kJ/mol # Calculated enthalpy of reaction ErO2H +# Enthalpy of formation: -254.3 kcal/mol -analytic 3.1493e+2 4.4381e-2 -2.1821e+4 -1.1287e+2 -3.4059e+2 # -Range: 0-300 H2O + Er+3 = ErOH+2 + H+ -llnl_gamma 4.5 log_k -7.7609 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 -# Enthalpy of formation: -219 kcal/mol + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction ErOH+2 +# Enthalpy of formation: -219 kcal/mol -analytic 5.7142e+1 1.0986e-2 -5.6684e+3 -1.9867e+1 -8.8467e+1 # -Range: 0-300 HPO4-2 + Er+3 = ErPO4 + H+ -llnl_gamma 3 log_k 0.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Er+3 = ErSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ -# Enthalpy of formation: -381.048 kcal/mol + -delta_H 20.3008 kJ/mol # Calculated enthalpy of reaction ErSO4+ +# Enthalpy of formation: -381.048 kcal/mol -analytic 3.0363e+2 8.5667e-2 -8.9667e+3 -1.1942e+2 -1.4001e+2 # -Range: 0-300 2 HAcetate + Eu+3 = Eu(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.6912 - -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+ -# Enthalpy of formation: -383.67 kcal/mol + -delta_H -28.3257 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)2+ +# Enthalpy of formation: -383.67 kcal/mol -analytic -2.7589e+1 1.5772e-3 -1.1008e+3 7.9899e+0 5.6652e+5 # -Range: 0-300 3 HAcetate + Eu+3 = Eu(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -7.9824 - -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3 -# Enthalpy of formation: -504.32 kcal/mol + -delta_H -47.3629 kJ/mol # Calculated enthalpy of reaction Eu(Acetate)3 +# Enthalpy of formation: -504.32 kcal/mol -analytic -3.747e+1 1.9276e-3 -1.0318e+3 9.7078e+0 7.4558e+5 # -Range: 0-300 2 HCO3- + Eu+3 = Eu(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.3993 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)2- +# Enthalpy of formation: -0 kcal/mol 3 HCO3- + Eu+3 = Eu(CO3)3-3 + 3 H+ -llnl_gamma 4 log_k -16.8155 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(CO3)3-3 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Eu+3 = Eu(HPO4)2- -llnl_gamma 4 log_k 9.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with EuO+ #2.0000 H2O + 1.0000 Eu+++ = Eu(OH)2+ +2.0000 H+ # -llnl_gamma 4.0 # log_k -14.8609 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2+ +## Enthalpy of formation: -0 kcal/mol 2 H2O + HCO3- + Eu+3 = Eu(OH)2CO3- + 3 H+ -llnl_gamma 4 log_k -17.8462 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2CO3- +# Enthalpy of formation: -0 kcal/mol # Redundant with EuO2H #3.0000 H2O + 1.0000 Eu+++ = Eu(OH)3 +3.0000 H+ # -llnl_gamma 3.0 # log_k -24.1253 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)3 +## Enthalpy of formation: -0 kcal/mol # Redundant with EuO2- #4.0000 H2O + 1.0000 Eu+++ = Eu(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -36.5958 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Eu+3 = Eu(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.9837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Eu+3 = Eu(SO4)2- -llnl_gamma 4 log_k 5.4693 - -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- -# Enthalpy of formation: -2399 kJ/mol + -delta_H 25.627 kJ/mol # Calculated enthalpy of reaction Eu(SO4)2- +# Enthalpy of formation: -2399 kJ/mol -analytic 4.5178e+2 1.2285e-1 -1.34e+4 -1.7697e+2 -2.0922e+2 # -Range: 0-300 2 H2O + 2 Eu+3 = Eu2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -6.9182 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol Eu+3 + Br- = EuBr+2 -llnl_gamma 4.5 log_k 0.5572 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr+2 +# Enthalpy of formation: -0 kcal/mol 2 Br- + Eu+3 = EuBr2+ -llnl_gamma 4 log_k 0.2145 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBr2+ +# Enthalpy of formation: -0 kcal/mol Eu+3 + BrO3- = EuBrO3+2 -llnl_gamma 4.5 log_k 4.5823 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuBrO3+2 +# Enthalpy of formation: -0 kcal/mol Eu+3 + HAcetate = EuAcetate+2 + H+ -llnl_gamma 4.5 log_k -1.9571 - -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2 -# Enthalpy of formation: -264.28 kcal/mol + -delta_H -14.5603 kJ/mol # Calculated enthalpy of reaction EuAcetate+2 +# Enthalpy of formation: -264.28 kcal/mol -analytic -1.509e+1 1.0352e-3 -6.4435e+2 4.6225e+0 3.1649e+5 # -Range: 0-300 HCO3- + Eu+3 = EuCO3+ + H+ -llnl_gamma 4 log_k -2.4057 - -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ -# Enthalpy of formation: -287.9 kcal/mol + -delta_H 90.7844 kJ/mol # Calculated enthalpy of reaction EuCO3+ +# Enthalpy of formation: -287.9 kcal/mol -analytic 2.3548e+2 5.3819e-2 -6.9908e+3 -9.3137e+1 -1.0915e+2 # -Range: 0-300 Eu+2 + Cl- = EuCl+ -llnl_gamma 4 log_k 0.3819 - -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ -# Enthalpy of formation: -164 kcal/mol + -delta_H 8.50607 kJ/mol # Calculated enthalpy of reaction EuCl+ +# Enthalpy of formation: -164 kcal/mol -analytic 6.8695e+1 3.7619e-2 -1.0809e+3 -3.0665e+1 -1.6887e+1 # -Range: 0-300 Eu+3 + Cl- = EuCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 -# Enthalpy of formation: -181.3 kcal/mol + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction EuCl+2 +# Enthalpy of formation: -181.3 kcal/mol -analytic 7.9275e+1 3.7878e-2 -1.7895e+3 -3.4041e+1 -2.7947e+1 # -Range: 0-300 2 Cl- + Eu+2 = EuCl2 -llnl_gamma 3 log_k 1.2769 - -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 -# Enthalpy of formation: -204.6 kcal/mol + -delta_H 5.71534 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -204.6 kcal/mol -analytic 1.0474e+2 6.7132e-2 -7.0448e+2 -4.8928e+1 -1.1024e+1 # -Range: 0-300 2 Cl- + Eu+3 = EuCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ -# Enthalpy of formation: -220.1 kcal/mol + -delta_H 18.6857 kJ/mol # Calculated enthalpy of reaction EuCl2+ +# Enthalpy of formation: -220.1 kcal/mol -analytic 2.1758e+2 8.0336e-2 -5.5499e+3 -9.0087e+1 -8.6665e+1 # -Range: 0-300 3 Cl- + Eu+3 = EuCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 -# Enthalpy of formation: -261.8 kcal/mol + -delta_H 11.2926 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -261.8 kcal/mol -analytic 4.2075e+2 1.289e-1 -1.1288e+4 -1.7043e+2 -1.7627e+2 # -Range: 0-300 3 Cl- + Eu+2 = EuCl3- -llnl_gamma 4 log_k 2.0253 - -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- -# Enthalpy of formation: -246.8 kcal/mol + -delta_H -3.76978 kJ/mol # Calculated enthalpy of reaction EuCl3- +# Enthalpy of formation: -246.8 kcal/mol -analytic 1.1546e+1 6.4683e-2 3.7299e+3 -1.6672e+1 5.8196e+1 # -Range: 0-300 4 Cl- + Eu+3 = EuCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- -# Enthalpy of formation: -306.8 kcal/mol + -delta_H -9.90771 kJ/mol # Calculated enthalpy of reaction EuCl4- +# Enthalpy of formation: -306.8 kcal/mol -analytic 4.8122e+2 1.3081e-1 -1.295e+4 -1.9302e+2 -2.0222e+2 # -Range: 0-300 4 Cl- + Eu+2 = EuCl4-2 -llnl_gamma 4 log_k 2.847 - -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 -# Enthalpy of formation: -290.6 kcal/mol + -delta_H -19.9493 kJ/mol # Calculated enthalpy of reaction EuCl4-2 +# Enthalpy of formation: -290.6 kcal/mol -analytic -1.2842e+2 5.0789e-2 9.8815e+3 3.3565e+1 1.5423e+2 # -Range: 0-300 F- + Eu+2 = EuF+ -llnl_gamma 4 log_k -1.3487 - -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ -# Enthalpy of formation: -202.2 kcal/mol + -delta_H 16.9452 kJ/mol # Calculated enthalpy of reaction EuF+ +# Enthalpy of formation: -202.2 kcal/mol -analytic 6.2412e+1 3.5839e-2 -1.366e+3 -2.8223e+1 -2.1333e+1 # -Range: 0-300 F- + Eu+3 = EuF+2 -llnl_gamma 4.5 log_k 4.442 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 -# Enthalpy of formation: -219.2 kcal/mol + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction EuF+2 +# Enthalpy of formation: -219.2 kcal/mol -analytic 1.0063e+2 4.1834e-2 -2.7355e+3 -4.0195e+1 -4.2714e+1 # -Range: 0-300 2 F- + Eu+2 = EuF2 -llnl_gamma 3 log_k -2.0378 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 -# Enthalpy of formation: -282.2 kcal/mol + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction EuF2 +# Enthalpy of formation: -282.2 kcal/mol -analytic 1.2065e+2 7.1705e-2 -1.7998e+3 -5.576e+1 -2.8121e+1 # -Range: 0-300 2 F- + Eu+3 = EuF2+ -llnl_gamma 4 log_k 7.7112 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ -# Enthalpy of formation: -301.7 kcal/mol + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction EuF2+ +# Enthalpy of formation: -301.7 kcal/mol -analytic 2.4099e+2 8.4714e-2 -5.7702e+3 -9.664e+1 -9.0109e+1 # -Range: 0-300 3 F- + Eu+3 = EuF3 -llnl_gamma 3 log_k 10.1741 - -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 -# Enthalpy of formation: -387.3 kcal/mol + -delta_H -8.9956 kJ/mol # Calculated enthalpy of reaction EuF3 +# Enthalpy of formation: -387.3 kcal/mol -analytic 4.5022e+2 1.356e-1 -1.0801e+4 -1.7951e+2 -1.6867e+2 # -Range: 0-300 3 F- + Eu+2 = EuF3- -llnl_gamma 4 log_k -2.5069 - -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- -# Enthalpy of formation: -365.7 kcal/mol + -delta_H 3.5564 kJ/mol # Calculated enthalpy of reaction EuF3- +# Enthalpy of formation: -365.7 kcal/mol -analytic -2.8441e+1 5.5972e-2 4.4573e+3 -2.2782e+0 6.9558e+1 # -Range: 0-300 4 F- + Eu+3 = EuF4- -llnl_gamma 4 log_k 12.1239 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- -# Enthalpy of formation: -477.8 kcal/mol + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction EuF4- +# Enthalpy of formation: -477.8 kcal/mol -analytic 5.0246e+2 1.3629e-1 -1.1092e+4 -1.9952e+2 -1.7323e+2 # -Range: 0-300 4 F- + Eu+2 = EuF4-2 -llnl_gamma 4 log_k -2.8294 - -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 -# Enthalpy of formation: -455.7 kcal/mol + -delta_H -37.656 kJ/mol # Calculated enthalpy of reaction EuF4-2 +# Enthalpy of formation: -455.7 kcal/mol -analytic -1.873e+2 3.9237e-2 1.2303e+4 5.3179e+1 1.9204e+2 # -Range: 0-300 HPO4-2 + H+ + Eu+3 = EuH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 -# Enthalpy of formation: -457.6 kcal/mol + -delta_H -17.0916 kJ/mol # Calculated enthalpy of reaction EuH2PO4+2 +# Enthalpy of formation: -457.6 kcal/mol -analytic 1.0873e+2 6.3416e-2 2.7202e+2 -4.8113e+1 4.2122e+0 # -Range: 0-300 HCO3- + Eu+3 = EuHCO3+2 -llnl_gamma 4.5 log_k 1.6258 - -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 -# Enthalpy of formation: -307.5 kcal/mol + -delta_H 8.77803 kJ/mol # Calculated enthalpy of reaction EuHCO3+2 +# Enthalpy of formation: -307.5 kcal/mol -analytic 3.9266e+1 3.1608e-2 -9.8731e+1 -1.8875e+1 -1.5524e+0 # -Range: 0-300 HPO4-2 + Eu+3 = EuHPO4+ -llnl_gamma 4 log_k 5.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuHPO4+ +# Enthalpy of formation: -0 kcal/mol IO3- + Eu+3 = EuIO3+2 -llnl_gamma 4.5 log_k 2.156 - -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 -# Enthalpy of formation: -814.927 kJ/mol + -delta_H 11.8314 kJ/mol # Calculated enthalpy of reaction EuIO3+2 +# Enthalpy of formation: -814.927 kJ/mol -analytic 1.497e+2 4.7369e-2 -4.1559e+3 -5.9687e+1 -6.4893e+1 # -Range: 0-300 NO3- + Eu+3 = EuNO3+2 -llnl_gamma 4.5 log_k 0.8745 - -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 -# Enthalpy of formation: -201.8 kcal/mol + -delta_H -32.0955 kJ/mol # Calculated enthalpy of reaction EuNO3+2 +# Enthalpy of formation: -201.8 kcal/mol -analytic 1.7398e+1 2.5467e-2 2.2683e+3 -1.281e+1 3.5389e+1 # -Range: 0-300 H2O + Eu+3 = EuO+ + 2 H+ -llnl_gamma 4 log_k -16.337 - -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ -# Enthalpy of formation: -186.5 kcal/mol + -delta_H 110.947 kJ/mol # Calculated enthalpy of reaction EuO+ +# Enthalpy of formation: -186.5 kcal/mol -analytic 1.8876e+2 3.0194e-2 -1.3836e+4 -6.777e+1 -2.1595e+2 # -Range: 0-300 2 H2O + Eu+3 = EuO2- + 4 H+ -llnl_gamma 4 log_k -34.5066 - -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- -# Enthalpy of formation: -214.1 kcal/mol + -delta_H 281.307 kJ/mol # Calculated enthalpy of reaction EuO2- +# Enthalpy of formation: -214.1 kcal/mol -analytic 7.5244e+1 3.7089e-4 -1.3587e+4 -2.3859e+1 -4.6713e+5 # -Range: 0-300 2 H2O + Eu+3 = EuO2H + 3 H+ -llnl_gamma 3 log_k -25.4173 - -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H -# Enthalpy of formation: -228.2 kcal/mol + -delta_H 222.313 kJ/mol # Calculated enthalpy of reaction EuO2H +# Enthalpy of formation: -228.2 kcal/mol -analytic 3.6754e+2 5.3868e-2 -2.4034e+4 -1.3272e+2 -3.7514e+2 # -Range: 0-300 2 HCO3- + H2O + Eu+3 = EuOH(CO3)2-2 + 3 H+ -llnl_gamma 4 log_k -15.176 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOH(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol H2O + Eu+3 = EuOH+2 + H+ -llnl_gamma 4.5 log_k -7.9075 - -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 -# Enthalpy of formation: -194.373 kcal/mol + -delta_H 78.0065 kJ/mol # Calculated enthalpy of reaction EuOH+2 +# Enthalpy of formation: -194.373 kcal/mol -analytic 6.7691e+1 1.2066e-2 -6.1871e+3 -2.3617e+1 -9.6563e+1 # -Range: 0-300 HCO3- + H2O + Eu+3 = EuOHCO3 + 2 H+ -llnl_gamma 3 log_k -8.4941 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Eu+3 = EuPO4 + H+ -llnl_gamma 3 log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Eu+3 = EuSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ -# Enthalpy of formation: -347.2 kcal/mol + -delta_H 62.3416 kJ/mol # Calculated enthalpy of reaction EuSO4+ +# Enthalpy of formation: -347.2 kcal/mol -analytic 3.0587e+2 8.6208e-2 -9.0387e+3 -1.2026e+2 -1.4113e+2 # -Range: 0-300 2 HAcetate + Fe+2 = Fe(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.0295 - -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2 -# Enthalpy of formation: -259.1 kcal/mol + -delta_H -20.2924 kJ/mol # Calculated enthalpy of reaction Fe(Acetate)2 +# Enthalpy of formation: -259.1 kcal/mol -analytic -2.9862e+1 1.3901e-3 -1.6908e+3 8.6283e+0 6.0125e+5 # -Range: 0-300 2 H2O + Fe+2 = Fe(OH)2 + 2 H+ -llnl_gamma 3 log_k -20.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Fe+3 = Fe(OH)2+ + 2 H+ -llnl_gamma 4 log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Fe+3 = Fe(OH)3 + 3 H+ -llnl_gamma 3 log_k -12 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Fe+2 = Fe(OH)3- + 3 H+ -llnl_gamma 4 log_k -31 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Fe+3 = Fe(OH)4- + 4 H+ -llnl_gamma 4 log_k -21.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Fe+2 = Fe(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -46 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(OH)4-2 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Fe+3 = Fe(SO4)2- -llnl_gamma 4 log_k 3.2137 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe(SO4)2- +# Enthalpy of formation: -0 kcal/mol 2 H2O + 2 Fe+3 = Fe2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -2.95 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 3 Fe+3 = Fe3(OH)4+5 + 4 H+ -llnl_gamma 6 log_k -6.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Fe3(OH)4+5 +# Enthalpy of formation: -0 kcal/mol Fe+2 + HAcetate = FeAcetate+ + H+ -llnl_gamma 4 log_k -3.4671 - -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+ -# Enthalpy of formation: -139.06 kcal/mol + -delta_H -3.80744 kJ/mol # Calculated enthalpy of reaction FeAcetate+ +# Enthalpy of formation: -139.06 kcal/mol -analytic -1.3781e+1 9.6253e-4 -7.531e+2 4.0135e+0 2.3416e+5 # -Range: 0-300 HCO3- + Fe+2 = FeCO3 + H+ -llnl_gamma 3 log_k -5.5988 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCO3 +# Enthalpy of formation: -0 kcal/mol HCO3- + Fe+3 = FeCO3+ + H+ -llnl_gamma 4 log_k -0.6088 - -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ -# Enthalpy of formation: -188.748 kcal/mol + -delta_H -50.208 kJ/mol # Calculated enthalpy of reaction FeCO3+ +# Enthalpy of formation: -188.748 kcal/mol -analytic 1.71e+2 8.0413e-2 -4.3217e+2 -7.8449e+1 -6.7948e+0 # -Range: 0-300 Fe+2 + Cl- = FeCl+ -llnl_gamma 4 log_k -0.1605 - -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ -# Enthalpy of formation: -61.26 kcal/mol + -delta_H 3.02503 kJ/mol # Calculated enthalpy of reaction FeCl+ +# Enthalpy of formation: -61.26 kcal/mol -analytic 8.2435e+1 3.7755e-2 -1.4765e+3 -3.5918e+1 -2.3064e+1 # -Range: 0-300 Fe+3 + Cl- = FeCl+2 -llnl_gamma 4.5 log_k -0.8108 - -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 -# Enthalpy of formation: -180.018 kJ/mol + -delta_H 36.6421 kJ/mol # Calculated enthalpy of reaction FeCl+2 +# Enthalpy of formation: -180.018 kJ/mol -analytic 1.6186e+2 5.9436e-2 -5.1913e+3 -6.5852e+1 -8.1053e+1 # -Range: 0-300 2 Cl- + Fe+2 = FeCl2 -llnl_gamma 3 log_k -2.4541 - -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 -# Enthalpy of formation: -100.37 kcal/mol + -delta_H 6.46846 kJ/mol # Calculated enthalpy of reaction FeCl2 +# Enthalpy of formation: -100.37 kcal/mol -analytic 1.9171e+2 7.807e-2 -4.1048e+3 -8.2292e+1 -6.4108e+1 # -Range: 0-300 2 Cl- + Fe+3 = FeCl2+ -llnl_gamma 4 log_k 2.13 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl2+ +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Fe+3 = FeCl4- -llnl_gamma 4 log_k -0.79 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4- +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Fe+2 = FeCl4-2 -llnl_gamma 4 log_k -1.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeCl4-2 +# Enthalpy of formation: -0 kcal/mol -analytic -2.4108e+2 -6.0086e-3 9.7979e+3 8.4084e+1 1.5296e+2 # -Range: 0-300 Fe+2 + F- = FeF+ -llnl_gamma 4 log_k 1.36 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeF+ +# Enthalpy of formation: -0 kcal/mol Fe+3 + F- = FeF+2 -llnl_gamma 4.5 log_k 4.1365 - -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 -# Enthalpy of formation: -370.601 kJ/mol + -delta_H 14.327 kJ/mol # Calculated enthalpy of reaction FeF+2 +# Enthalpy of formation: -370.601 kJ/mol -analytic 1.7546e+2 6.3754e-2 -4.3166e+3 -7.1052e+1 -6.7408e+1 # -Range: 0-300 2 F- + Fe+3 = FeF2+ -llnl_gamma 4 log_k 8.3498 - -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ -# Enthalpy of formation: -696.298 kJ/mol + -delta_H 23.9776 kJ/mol # Calculated enthalpy of reaction FeF2+ +# Enthalpy of formation: -696.298 kJ/mol -analytic 2.908e+2 1.0393e-1 -7.2118e+3 -1.1688e+2 -1.1262e+2 # -Range: 0-300 HPO4-2 + H+ + Fe+2 = FeH2PO4+ -llnl_gamma 4 log_k 2.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + Fe+3 = FeH2PO4+2 -llnl_gamma 4.5 log_k 4.17 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeH2PO4+2 +# Enthalpy of formation: -0 kcal/mol HCO3- + Fe+2 = FeHCO3+ -llnl_gamma 4 log_k 2.72 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHCO3+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Fe+2 = FeHPO4 -llnl_gamma 3 log_k 3.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Fe+3 = FeHPO4+ -llnl_gamma 4 log_k 10.18 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeHPO4+ +# Enthalpy of formation: -0 kcal/mol NO2- + Fe+3 = FeNO2+2 -llnl_gamma 4.5 log_k 3.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO2+2 +# Enthalpy of formation: -0 kcal/mol NO3- + Fe+3 = FeNO3+2 -llnl_gamma 4.5 log_k 1 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeNO3+2 +# Enthalpy of formation: -0 kcal/mol H2O + Fe+2 = FeOH+ + H+ -llnl_gamma 4 log_k -9.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+ +# Enthalpy of formation: -0 kcal/mol H2O + Fe+3 = FeOH+2 + H+ -llnl_gamma 4.5 log_k -2.19 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeOH+2 +# Enthalpy of formation: -0 kcal/mol HPO4-2 + Fe+2 = FePO4- + H+ -llnl_gamma 4 log_k -4.3918 - -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FePO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Fe+2 = FeSO4 -llnl_gamma 3 log_k 2.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction FeSO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Fe+3 = FeSO4+ -llnl_gamma 4 log_k 1.9276 - -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ -# Enthalpy of formation: -932.001 kJ/mol + -delta_H 27.181 kJ/mol # Calculated enthalpy of reaction FeSO4+ +# Enthalpy of formation: -932.001 kJ/mol -analytic 2.5178e+2 1.008e-1 -6.0977e+3 -1.0483e+2 -9.5223e+1 # -Range: 0-300 2 HAcetate + Gd+3 = Gd(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9625 - -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+ -# Enthalpy of formation: -401.74 kcal/mol + -delta_H -22.3426 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)2+ +# Enthalpy of formation: -401.74 kcal/mol -analytic -4.3124e+1 1.2995e-4 -4.3494e+2 1.3677e+1 5.1224e+5 # -Range: 0-300 3 HAcetate + Gd+3 = Gd(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3489 - -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3 -# Enthalpy of formation: -521.58 kcal/mol + -delta_H -37.9907 kJ/mol # Calculated enthalpy of reaction Gd(Acetate)3 +# Enthalpy of formation: -521.58 kcal/mol -analytic -8.8296e+1 -5.0939e-3 1.2268e+3 2.8513e+1 6.0745e+5 # -Range: 0-300 2 HCO3- + Gd+3 = Gd(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Gd+3 = Gd(HPO4)2- -llnl_gamma 4 log_k 9.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with GdO2- #4.0000 H2O + 1.0000 Gd+++ = Gd(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -33.8803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Gd+3 = Gd(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Gd+3 = Gd(SO4)2- -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(SO4)2- +# Enthalpy of formation: -0 kcal/mol Gd+3 + HAcetate = GdAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1037 - -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2 -# Enthalpy of formation: -283.1 kcal/mol + -delta_H -11.7152 kJ/mol # Calculated enthalpy of reaction GdAcetate+2 +# Enthalpy of formation: -283.1 kcal/mol -analytic -1.4118e+1 1.666e-3 -7.5206e+2 4.2614e+0 3.1187e+5 # -Range: 0-300 HCO3- + Gd+3 = GdCO3+ + H+ -llnl_gamma 4 log_k -2.479 - -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ -# Enthalpy of formation: -307.6 kcal/mol + -delta_H 89.9476 kJ/mol # Calculated enthalpy of reaction GdCO3+ +# Enthalpy of formation: -307.6 kcal/mol -analytic 2.3628e+2 5.41e-2 -7.0746e+3 -9.3413e+1 -1.1046e+2 # -Range: 0-300 Gd+3 + Cl- = GdCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 -# Enthalpy of formation: -200.6 kcal/mol + -delta_H 14.7821 kJ/mol # Calculated enthalpy of reaction GdCl+2 +# Enthalpy of formation: -200.6 kcal/mol -analytic 8.075e+1 3.8524e-2 -1.8591e+3 -3.4621e+1 -2.9034e+1 # -Range: 0-300 2 Cl- + Gd+3 = GdCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ -# Enthalpy of formation: -239 kcal/mol + -delta_H 21.1961 kJ/mol # Calculated enthalpy of reaction GdCl2+ +# Enthalpy of formation: -239 kcal/mol -analytic 2.1754e+2 8.0996e-2 -5.6121e+3 -9.0067e+1 -8.7635e+1 # -Range: 0-300 3 Cl- + Gd+3 = GdCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 -# Enthalpy of formation: -280.2 kcal/mol + -delta_H 15.895 kJ/mol # Calculated enthalpy of reaction GdCl3 +# Enthalpy of formation: -280.2 kcal/mol -analytic 4.1398e+2 1.2829e-1 -1.123e+4 -1.677e+2 -1.7535e+2 # -Range: 0-300 4 Cl- + Gd+3 = GdCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- -# Enthalpy of formation: -324.3 kcal/mol + -delta_H -1.53971 kJ/mol # Calculated enthalpy of reaction GdCl4- +# Enthalpy of formation: -324.3 kcal/mol -analytic 4.7684e+2 1.3157e-1 -1.3068e+4 -1.9118e+2 -2.0405e+2 # -Range: 0-300 Gd+3 + F- = GdF+2 -llnl_gamma 4.5 log_k 4.5886 - -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 -# Enthalpy of formation: -239.3 kcal/mol + -delta_H 21.1292 kJ/mol # Calculated enthalpy of reaction GdF+2 +# Enthalpy of formation: -239.3 kcal/mol -analytic 1.006e+2 4.2181e-2 -2.6024e+3 -4.0347e+1 -4.0637e+1 # -Range: 0-300 2 F- + Gd+3 = GdF2+ -llnl_gamma 4 log_k 7.9311 - -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ -# Enthalpy of formation: -321.8 kcal/mol + -delta_H 11.2968 kJ/mol # Calculated enthalpy of reaction GdF2+ +# Enthalpy of formation: -321.8 kcal/mol -analytic 2.3793e+2 8.4732e-2 -5.495e+3 -9.5689e+1 -8.5815e+1 # -Range: 0-300 3 F- + Gd+3 = GdF3 -llnl_gamma 3 log_k 10.4673 - -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 -# Enthalpy of formation: -407.4 kcal/mol + -delta_H -11.506 kJ/mol # Calculated enthalpy of reaction GdF3 +# Enthalpy of formation: -407.4 kcal/mol -analytic 4.4257e+2 1.35e-1 -1.0377e+4 -1.768e+2 -1.6205e+2 # -Range: 0-300 4 F- + Gd+3 = GdF4- -llnl_gamma 4 log_k 12.4904 - -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- -# Enthalpy of formation: -497.3 kcal/mol + -delta_H -52.3 kJ/mol # Calculated enthalpy of reaction GdF4- +# Enthalpy of formation: -497.3 kcal/mol -analytic 4.9026e+2 1.3534e-1 -1.0586e+4 -1.9501e+2 -1.6533e+2 # -Range: 0-300 HPO4-2 + H+ + Gd+3 = GdH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 -# Enthalpy of formation: -476.6 kcal/mol + -delta_H -14.9996 kJ/mol # Calculated enthalpy of reaction GdH2PO4+2 +# Enthalpy of formation: -476.6 kcal/mol -analytic 1.1058e+2 6.4124e-2 1.3451e+2 -4.8758e+1 2.066e+0 # -Range: 0-300 HCO3- + Gd+3 = GdHCO3+2 -llnl_gamma 4.5 log_k 1.6991 - -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 -# Enthalpy of formation: -326.7 kcal/mol + -delta_H 10.0332 kJ/mol # Calculated enthalpy of reaction GdHCO3+2 +# Enthalpy of formation: -326.7 kcal/mol -analytic 4.1973e+1 3.2521e-2 -2.3475e+2 -1.9864e+1 -3.6757e+0 # -Range: 0-300 HPO4-2 + Gd+3 = GdHPO4+ -llnl_gamma 4 log_k -185.109 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction GdHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Gd+3 = GdNO3+2 -llnl_gamma 4.5 log_k 0.4347 - -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 -# Enthalpy of formation: -219.8 kcal/mol + -delta_H -25.8195 kJ/mol # Calculated enthalpy of reaction GdNO3+2 +# Enthalpy of formation: -219.8 kcal/mol -analytic 2.0253e+1 2.6372e-2 1.8785e+3 -1.3723e+1 2.9306e+1 # -Range: 0-300 H2O + Gd+3 = GdO+ + 2 H+ -llnl_gamma 4 log_k -16.337 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ -# Enthalpy of formation: -205.5 kcal/mol + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction GdO+ +# Enthalpy of formation: -205.5 kcal/mol -analytic 2.0599e+2 3.2521e-2 -1.4547e+4 -7.4048e+1 -2.2705e+2 # -Range: 0-300 2 H2O + Gd+3 = GdO2- + 4 H+ -llnl_gamma 4 log_k -34.4333 - -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- -# Enthalpy of formation: -233 kcal/mol + -delta_H 283.817 kJ/mol # Calculated enthalpy of reaction GdO2- +# Enthalpy of formation: -233 kcal/mol -analytic 1.2067e+2 6.6276e-3 -1.5531e+4 -4.0448e+1 -4.3587e+5 # -Range: 0-300 2 H2O + Gd+3 = GdO2H + 3 H+ -llnl_gamma 3 log_k -25.2707 - -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H -# Enthalpy of formation: -247.2 kcal/mol + -delta_H 224.405 kJ/mol # Calculated enthalpy of reaction GdO2H +# Enthalpy of formation: -247.2 kcal/mol -analytic 3.6324e+2 4.7938e-2 -2.4275e+4 -1.2988e+2 -3.7889e+2 # -Range: 0-300 H2O + Gd+3 = GdOH+2 + H+ -llnl_gamma 4.5 log_k -7.9075 - -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 -# Enthalpy of formation: -213.4 kcal/mol + -delta_H 79.9855 kJ/mol # Calculated enthalpy of reaction GdOH+2 +# Enthalpy of formation: -213.4 kcal/mol -analytic 8.3265e+1 1.4153e-2 -6.8229e+3 -2.9301e+1 -1.0649e+2 # -Range: 0-300 HPO4-2 + Gd+3 = GdPO4 + H+ -llnl_gamma 3 log_k -0.1218 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Gd+3 = GdSO4+ -llnl_gamma 4 log_k -3.687 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ -# Enthalpy of formation: -376.8 kcal/mol + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction GdSO4+ +# Enthalpy of formation: -376.8 kcal/mol -analytic 3.0783e+2 8.6798e-2 -1.1246e+4 -1.2109e+2 -1.7557e+2 # -Range: 0-300 O_phthalate-2 + H+ = H(O_phthalate)- -llnl_gamma 4 log_k 5.408 - -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol 2 H+ + CrO4-2 = H2CrO4 -llnl_gamma 3 log_k 5.175 - -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 -# Enthalpy of formation: -200.364 kcal/mol + -delta_H 42.8274 kJ/mol # Calculated enthalpy of reaction H2CrO4 +# Enthalpy of formation: -200.364 kcal/mol -analytic 4.2958e+2 1.4939e-1 -1.1474e+4 -1.7396e+2 -1.9499e+2 # -Range: 0-200 2 H+ + 2 F- = H2F2 -llnl_gamma 3 log_k 6.768 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2F2 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + 2 H+ = H2P2O7-2 + H2O -llnl_gamma 4 log_k 12.0709 - -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 -# Enthalpy of formation: -544.6 kcal/mol + -delta_H 19.7192 kJ/mol # Calculated enthalpy of reaction H2P2O7-2 +# Enthalpy of formation: -544.6 kcal/mol -analytic 1.4825e+2 6.7021e-2 -2.8329e+3 -5.9251e+1 -4.4248e+1 # -Range: 0-300 3 H+ + HPO4-2 + F- = H2PO3F + H2O -llnl_gamma 3 log_k 12.1047 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2PO3F +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ = H2PO4- -llnl_gamma 4 log_k 7.2054 - -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- -# Enthalpy of formation: -309.82 kcal/mol + -delta_H -4.20492 kJ/mol # Calculated enthalpy of reaction H2PO4- +# Enthalpy of formation: -309.82 kcal/mol -analytic 8.2149e+1 3.4077e-2 -1.0431e+3 -3.297e+1 -1.6301e+1 # -Range: 0-300 @@ -4335,3030 +4335,3030 @@ HPO4-2 + H+ = H2PO4- HS- + H+ = H2S -llnl_gamma 3 log_k 6.9877 - -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S -# Enthalpy of formation: -9.001 kcal/mol + -delta_H -21.5518 kJ/mol # Calculated enthalpy of reaction H2S +# Enthalpy of formation: -9.001 kcal/mol -analytic 3.9283e+1 2.8727e-2 1.3477e+3 -1.8331e+1 2.1018e+1 # -Range: 0-300 2 H+ + SO3-2 = H2SO3 -llnl_gamma 3 log_k 9.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO3 +# Enthalpy of formation: -0 kcal/mol 2 H+ + SO4-2 = H2SO4 -llnl_gamma 3 log_k -1.0209 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SO4 +# Enthalpy of formation: -0 kcal/mol 2 H+ + Se-2 = H2Se -llnl_gamma 3 log_k 18.7606 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se -# Enthalpy of formation: 19.412 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2Se +# Enthalpy of formation: 19.412 kJ/mol -analytic 3.6902e+2 1.2855e-1 -5.59e+3 -1.4946e+2 -9.5054e+1 # -Range: 0-200 2 H+ + SeO3-2 = H2SeO3 -llnl_gamma 3 log_k 9.8589 - -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 -# Enthalpy of formation: -507.469 kJ/mol + -delta_H 1.7238 kJ/mol # Calculated enthalpy of reaction H2SeO3 +# Enthalpy of formation: -507.469 kJ/mol -analytic 2.785e+2 1.046e-1 -5.4934e+3 -1.1371e+2 -9.3383e+1 # -Range: 0-200 2 H2O + SiO2 = H2SiO4-2 + 2 H+ -llnl_gamma 4 log_k -22.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2SiO4-2 +# Enthalpy of formation: -0 kcal/mol 2 H+ + TcO4-2 = H2TcO4 -llnl_gamma 3 log_k 9.0049 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2TcO4 +# Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = H2VO4- + 2 H+ -llnl_gamma 4 log_k -7.0922 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2VO4- +# Enthalpy of formation: -0 kcal/mol -analytic 1.7105e+1 -1.7503e-2 -4.2671e+3 -1.891e+0 -6.6589e+1 # -Range: 0-300 H2AsO4- + H+ = H3AsO4 -llnl_gamma 3 log_k 2.2492 - -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 -# Enthalpy of formation: -902.381 kJ/mol + -delta_H 7.17876 kJ/mol # Calculated enthalpy of reaction H3AsO4 +# Enthalpy of formation: -902.381 kJ/mol -analytic 1.4043e+2 4.6288e-2 -3.5868e+3 -5.656e+1 -6.0957e+1 # -Range: 0-200 3 H+ + 2 HPO4-2 = H3P2O7- + H2O -llnl_gamma 4 log_k 14.4165 - -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- -# Enthalpy of formation: -544.1 kcal/mol + -delta_H 21.8112 kJ/mol # Calculated enthalpy of reaction H3P2O7- +# Enthalpy of formation: -544.1 kcal/mol -analytic 2.3157e+2 1.0161e-1 -4.3723e+3 -9.405e+1 -6.8295e+1 # -Range: 0-300 2 H+ + HPO4-2 = H3PO4 -llnl_gamma 3 log_k 9.3751 - -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 -# Enthalpy of formation: -307.92 kcal/mol + -delta_H 3.74468 kJ/mol # Calculated enthalpy of reaction H3PO4 +# Enthalpy of formation: -307.92 kcal/mol -analytic 1.838e+2 6.732e-2 -3.7792e+3 -7.3463e+1 -5.9025e+1 # -Range: 0-300 8 H2O + 4 SiO2 = H4(H2SiO4)4-4 + 4 H+ -llnl_gamma 4 log_k -35.94 - -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H4(H2SiO4)4-4 +# Enthalpy of formation: -0 kcal/mol 4 H+ + 2 HPO4-2 = H4P2O7 + H2O -llnl_gamma 3 log_k 15.9263 - -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 -# Enthalpy of formation: -2268.6 kJ/mol + -delta_H 29.7226 kJ/mol # Calculated enthalpy of reaction H4P2O7 +# Enthalpy of formation: -2268.6 kJ/mol -analytic 6.9026e+2 2.4309e-1 -1.6165e+4 -2.7989e+2 -2.7475e+2 # -Range: 0-200 8 H2O + 4 SiO2 = H6(H2SiO4)4-2 + 2 H+ -llnl_gamma 4 log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H6(H2SiO4)4-2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Al+3 = HAlO2 + 3 H+ -llnl_gamma 3 log_k -16.4329 - -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 -# Enthalpy of formation: -230.73 kcal/mol + -delta_H 144.704 kJ/mol # Calculated enthalpy of reaction HAlO2 +# Enthalpy of formation: -230.73 kcal/mol -analytic 4.2012e+1 1.998e-2 -7.7847e+3 -1.547e+1 -1.2149e+2 # -Range: 0-300 H2AsO3- + H+ = HAsO2 + H2O -llnl_gamma 3 log_k 9.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO2 +# Enthalpy of formation: -0 kcal/mol -analytic 3.129e+2 9.3052e-2 -6.5052e+3 -1.251e+2 -1.1058e+2 # -Range: 0-200 H2AsO4- + H+ + F- = HAsO3F- + H2O -llnl_gamma 4 log_k 46.1158 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsO3F- +# Enthalpy of formation: -0 kcal/mol H2AsO4- = HAsO4-2 + H+ -llnl_gamma 4 log_k -6.7583 - -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 -# Enthalpy of formation: -216.62 kcal/mol + -delta_H 3.22168 kJ/mol # Calculated enthalpy of reaction HAsO4-2 +# Enthalpy of formation: -216.62 kcal/mol -analytic -8.4546e+1 -3.463e-2 1.1829e+3 3.3997e+1 1.8483e+1 # -Range: 0-300 3 H+ + 2 HS- + H2AsO3- = HAsS2 + 3 H2O -llnl_gamma 3 log_k 30.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HAsS2 +# Enthalpy of formation: -0 kcal/mol H+ + BrO- = HBrO -llnl_gamma 3 log_k 8.3889 - -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HBrO +# Enthalpy of formation: -0 kcal/mol H+ + Cyanide- = HCyanide -llnl_gamma 3 log_k 9.2359 - -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide -# Enthalpy of formation: 25.6 kcal/mol + -delta_H -43.5136 kJ/mol # Calculated enthalpy of reaction HCyanide +# Enthalpy of formation: 25.6 kcal/mol -analytic 1.0536e+1 2.3105e-2 3.3038e+3 -7.7786e+0 5.155e+1 # -Range: 0-300 H+ + Cl- = HCl -llnl_gamma 3 log_k -0.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCl -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HCl +# Enthalpy of formation: -0 kcal/mol -analytic 4.1893e+2 1.1103e-1 -1.1784e+4 -1.6697e+2 -1.84e+2 # -Range: 0-300 H+ + ClO- = HClO -llnl_gamma 3 log_k 7.5692 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO +# Enthalpy of formation: -0 kcal/mol H+ + ClO2- = HClO2 -llnl_gamma 3 log_k 3.1698 - -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HClO2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Co+2 = HCoO2- + 3 H+ -llnl_gamma 4 log_k -21.243 - -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HCoO2- +# Enthalpy of formation: -0 kcal/mol H+ + CrO4-2 = HCrO4- -llnl_gamma 4 log_k 6.4944 - -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- -# Enthalpy of formation: -209.9 kcal/mol + -delta_H 2.9288 kJ/mol # Calculated enthalpy of reaction HCrO4- +# Enthalpy of formation: -209.9 kcal/mol -analytic 4.4944e+1 3.274e-2 1.84e+2 -1.9722e+1 2.8578e+0 # -Range: 0-300 H+ + F- = HF -llnl_gamma 3 log_k 3.1681 - -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF -# Enthalpy of formation: -76.835 kcal/mol + -delta_H 13.87 kJ/mol # Calculated enthalpy of reaction HF +# Enthalpy of formation: -76.835 kcal/mol -analytic 8.6626e+1 3.2861e-2 -2.3026e+3 -3.4559e+1 -3.5956e+1 # -Range: 0-300 2 F- + H+ = HF2- -llnl_gamma 4 log_k 2.5509 - -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- -# Enthalpy of formation: -155.34 kcal/mol + -delta_H 20.7526 kJ/mol # Calculated enthalpy of reaction HF2- +# Enthalpy of formation: -155.34 kcal/mol -analytic 1.4359e+2 4.0866e-2 -4.6776e+3 -5.5574e+1 -7.3032e+1 # -Range: 0-300 IO3- + H+ = HIO3 -llnl_gamma 3 log_k 0.4915 - -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HIO3 +# Enthalpy of formation: -0 kcal/mol N3- + H+ = HN3 -llnl_gamma 3 log_k 4.7001 - -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 -# Enthalpy of formation: 260.14 kJ/mol + -delta_H -15 kJ/mol # Calculated enthalpy of reaction HN3 +# Enthalpy of formation: 260.14 kJ/mol -analytic 6.9976e+1 2.4359e-2 -7.1947e+2 -2.8339e+1 -1.2242e+1 # -Range: 0-200 NO2- + H+ = HNO2 -llnl_gamma 3 log_k 3.2206 - -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 -# Enthalpy of formation: -119.382 kJ/mol + -delta_H -14.782 kJ/mol # Calculated enthalpy of reaction HNO2 +# Enthalpy of formation: -119.382 kJ/mol -analytic 1.9653e+0 -1.1603e-4 0e+0 0e+0 1.1569e+5 # -Range: 0-200 NO3- + H+ = HNO3 -llnl_gamma 3 log_k -1.3025 - -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 -# Enthalpy of formation: -45.41 kcal/mol + -delta_H 16.8155 kJ/mol # Calculated enthalpy of reaction HNO3 +# Enthalpy of formation: -45.41 kcal/mol -analytic 9.9744e+1 3.4866e-2 -3.0975e+3 -4.083e+1 -4.8363e+1 # -Range: 0-300 2 HPO4-2 + H+ = HP2O7-3 + H2O -llnl_gamma 4 log_k 5.4498 - -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 -# Enthalpy of formation: -2274.99 kJ/mol + -delta_H 23.3326 kJ/mol # Calculated enthalpy of reaction HP2O7-3 +# Enthalpy of formation: -2274.99 kJ/mol -analytic 3.9159e+2 1.5438e-1 -8.7071e+3 -1.6283e+2 -1.3598e+2 # -Range: 0-300 2 H+ + HPO4-2 + F- = HPO3F- + H2O -llnl_gamma 4 log_k 11.2988 - -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HPO3F- +# Enthalpy of formation: -0 kcal/mol RuO4 + H2O = HRuO5- + H+ -llnl_gamma 4 log_k -11.5244 - -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HRuO5- +# Enthalpy of formation: -0 kcal/mol H+ + S2O3-2 = HS2O3- -llnl_gamma 4 log_k 1.0139 - -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HS2O3- +# Enthalpy of formation: -0 kcal/mol SO3-2 + H+ = HSO3- -llnl_gamma 4 log_k 7.2054 - -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- -# Enthalpy of formation: -149.67 kcal/mol + -delta_H 9.33032 kJ/mol # Calculated enthalpy of reaction HSO3- +# Enthalpy of formation: -149.67 kcal/mol -analytic 5.5899e+1 3.3623e-2 -5.012e+2 -2.304e+1 -7.8373e+0 # -Range: 0-300 SO4-2 + H+ = HSO4- -llnl_gamma 4 log_k 1.9791 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- -# Enthalpy of formation: -212.5 kcal/mol + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HSO4- +# Enthalpy of formation: -212.5 kcal/mol -analytic 4.9619e+1 3.0368e-2 -1.1558e+3 -2.1335e+1 -1.8051e+1 # -Range: 0-300 4 HS- + 3 H+ + 2 Sb(OH)3 = HSb2S4- + 6 H2O -llnl_gamma 4 log_k 50.61 - -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HSb2S4- +# Enthalpy of formation: -0 kcal/mol -analytic 1.754e+2 8.2177e-2 1.0786e+4 -7.4874e+1 1.6826e+2 # -Range: 0-300 SeO3-2 + H+ = HSeO3- -llnl_gamma 4 log_k 7.2861 - -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- -# Enthalpy of formation: -122.98 kcal/mol + -delta_H -5.35552 kJ/mol # Calculated enthalpy of reaction HSeO3- +# Enthalpy of formation: -122.98 kcal/mol -analytic 5.0427e+1 3.225e-2 2.9603e+2 -2.1711e+1 4.6044e+0 # -Range: 0-300 SeO4-2 + H+ = HSeO4- -llnl_gamma 4 log_k 1.9058 - -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- -# Enthalpy of formation: -139 kcal/mol + -delta_H 17.5728 kJ/mol # Calculated enthalpy of reaction HSeO4- +# Enthalpy of formation: -139 kcal/mol -analytic 1.416e+2 3.9801e-2 -4.5392e+3 -5.5088e+1 -7.0872e+1 # -Range: 0-300 SiO2 + H2O = HSiO3- + H+ -llnl_gamma 4 log_k -9.9525 - -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- -# Enthalpy of formation: -271.88 kcal/mol + -delta_H 25.991 kJ/mol # Calculated enthalpy of reaction HSiO3- +# Enthalpy of formation: -271.88 kcal/mol -analytic 6.4211e+1 -2.4872e-2 -1.2707e+4 -1.4681e+1 1.0853e+6 # -Range: 0-300 TcO4-2 + H+ = HTcO4- -llnl_gamma 4 log_k 8.7071 - -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HTcO4- +# Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = HVO4-2 + 3 H+ -llnl_gamma 4 log_k -15.1553 - -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HVO4-2 +# Enthalpy of formation: -0 kcal/mol -analytic -7.066e+1 -5.2457e-2 -3.538e+3 3.3534e+1 -5.5186e+1 # -Range: 0-300 5 H2O + Hf+4 = Hf(OH)5- + 5 H+ -llnl_gamma 4 log_k -17.1754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(OH)5- +# Enthalpy of formation: -0 kcal/mol Hf+4 + H2O = HfOH+3 + H+ -llnl_gamma 5 log_k -0.2951 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfOH+3 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Hg+2 = Hg(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -2.6242 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2 -# Enthalpy of formation: -198.78 kcal/mol + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)2 +# Enthalpy of formation: -198.78 kcal/mol -analytic -2.1959e+1 2.7774e-3 -3.25e+3 7.7351e+0 9.1508e+5 # -Range: 0-300 3 HAcetate + Hg+2 = Hg(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -4.3247 - -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3- -# Enthalpy of formation: -321.9 kcal/mol + -delta_H -59.7057 kJ/mol # Calculated enthalpy of reaction Hg(Acetate)3- +# Enthalpy of formation: -321.9 kcal/mol -analytic 2.1656e+1 -2.0392e-3 -1.2866e+4 -3.2932e+0 2.3073e+6 # -Range: 0-300 Hg+2 + HAcetate = HgAcetate+ + H+ -llnl_gamma 4 log_k -0.4691 - -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+ -# Enthalpy of formation: -79.39 kcal/mol + -delta_H -16.5686 kJ/mol # Calculated enthalpy of reaction HgAcetate+ +# Enthalpy of formation: -79.39 kcal/mol -analytic -1.6355e+1 1.9446e-3 -2.6676e+2 5.1978e+0 2.9805e+5 # -Range: 0-300 2 HAcetate + Ho+3 = Ho(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9844 - -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+ -# Enthalpy of formation: -407.93 kcal/mol + -delta_H -28.1583 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)2+ +# Enthalpy of formation: -407.93 kcal/mol -analytic -2.7925e+1 2.5599e-3 -1.4779e+3 8.0785e+0 6.3736e+5 # -Range: 0-300 3 HAcetate + Ho+3 = Ho(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3783 - -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3 -# Enthalpy of formation: -528.67 kcal/mol + -delta_H -47.5721 kJ/mol # Calculated enthalpy of reaction Ho(Acetate)3 +# Enthalpy of formation: -528.67 kcal/mol -analytic -6.5547e+1 -1.1963e-4 -1.8887e+2 1.9796e+1 7.9041e+5 # -Range: 0-300 2 HCO3- + Ho+3 = Ho(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ho+3 = Ho(HPO4)2- -llnl_gamma 4 log_k 9.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ho+3 = Ho(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.3437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Ho+3 = Ho(SO4)2- -llnl_gamma 4 log_k 4.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(SO4)2- +# Enthalpy of formation: -0 kcal/mol Ho+3 + HAcetate = HoAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1184 - -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2 -# Enthalpy of formation: -288.52 kcal/mol + -delta_H -14.3093 kJ/mol # Calculated enthalpy of reaction HoAcetate+2 +# Enthalpy of formation: -288.52 kcal/mol -analytic -1.8265e+1 1.0753e-3 -6.0695e+2 5.7211e+0 3.3055e+5 # -Range: 0-300 Ho+3 + HCO3- = HoCO3+ + H+ -llnl_gamma 4 log_k -2.2591 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ -# Enthalpy of formation: -312.6 kcal/mol + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction HoCO3+ +# Enthalpy of formation: -312.6 kcal/mol -analytic 2.3773e+2 5.4448e-2 -6.9916e+3 -9.4063e+1 -1.0917e+2 # -Range: 0-300 Ho+3 + Cl- = HoCl+2 -llnl_gamma 4.5 log_k 0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 -# Enthalpy of formation: -205.6 kcal/mol + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction HoCl+2 +# Enthalpy of formation: -205.6 kcal/mol -analytic 7.3746e+1 3.7733e-2 -1.5627e+3 -3.2126e+1 -2.4407e+1 # -Range: 0-300 2 Cl- + Ho+3 = HoCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ -# Enthalpy of formation: -244.6 kcal/mol + -delta_H 17.8489 kJ/mol # Calculated enthalpy of reaction HoCl2+ +# Enthalpy of formation: -244.6 kcal/mol -analytic 1.9928e+2 7.9025e-2 -4.7775e+3 -8.3582e+1 -7.4607e+1 # -Range: 0-300 3 Cl- + Ho+3 = HoCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 -# Enthalpy of formation: -286.4 kcal/mol + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction HoCl3 +# Enthalpy of formation: -286.4 kcal/mol -analytic 3.8608e+2 1.2638e-1 -9.8339e+3 -1.5809e+2 -1.5356e+2 # -Range: 0-300 4 Cl- + Ho+3 = HoCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- -# Enthalpy of formation: -331.7 kcal/mol + -delta_H -12.4181 kJ/mol # Calculated enthalpy of reaction HoCl4- +# Enthalpy of formation: -331.7 kcal/mol -analytic 4.2179e+2 1.2576e-1 -1.0495e+4 -1.7172e+2 -1.6388e+2 # -Range: 0-300 Ho+3 + F- = HoF+2 -llnl_gamma 4.5 log_k 4.7352 - -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 -# Enthalpy of formation: -243.8 kcal/mol + -delta_H 22.3844 kJ/mol # Calculated enthalpy of reaction HoF+2 +# Enthalpy of formation: -243.8 kcal/mol -analytic 9.5294e+1 4.1702e-2 -2.446e+3 -3.8296e+1 -3.8195e+1 # -Range: 0-300 2 F- + Ho+3 = HoF2+ -llnl_gamma 4 log_k 8.2976 - -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ -# Enthalpy of formation: -326.5 kcal/mol + -delta_H 11.7152 kJ/mol # Calculated enthalpy of reaction HoF2+ +# Enthalpy of formation: -326.5 kcal/mol -analytic 2.233e+2 8.3497e-2 -4.9105e+3 -9.0272e+1 -7.669e+1 # -Range: 0-300 3 F- + Ho+3 = HoF3 -llnl_gamma 3 log_k 10.9071 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 -# Enthalpy of formation: -412.5 kcal/mol + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction HoF3 +# Enthalpy of formation: -412.5 kcal/mol -analytic 4.1587e+2 1.3308e-1 -9.2193e+3 -1.6717e+2 -1.4398e+2 # -Range: 0-300 4 F- + Ho+3 = HoF4- -llnl_gamma 4 log_k 13.0035 - -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- -# Enthalpy of formation: -503.4 kcal/mol + -delta_H -57.7392 kJ/mol # Calculated enthalpy of reaction HoF4- +# Enthalpy of formation: -503.4 kcal/mol -analytic 4.4575e+2 1.3182e-1 -8.5485e+3 -1.7916e+2 -1.3352e+2 # -Range: 0-300 Ho+3 + HPO4-2 + H+ = HoH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 -# Enthalpy of formation: -482.1 kcal/mol + -delta_H -17.9284 kJ/mol # Calculated enthalpy of reaction HoH2PO4+2 +# Enthalpy of formation: -482.1 kcal/mol -analytic 1.0273e+2 6.3161e-2 5.516e+2 -4.6035e+1 8.5766e+0 # -Range: 0-300 Ho+3 + HCO3- = HoHCO3+2 -llnl_gamma 4.5 log_k 1.6991 - -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 -# Enthalpy of formation: -332.1 kcal/mol + -delta_H 7.52283 kJ/mol # Calculated enthalpy of reaction HoHCO3+2 +# Enthalpy of formation: -332.1 kcal/mol -analytic 3.342e+1 3.1394e-2 1.9804e+2 -1.6859e+1 3.0801e+0 # -Range: 0-300 Ho+3 + HPO4-2 = HoHPO4+ -llnl_gamma 4 log_k 5.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HoHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Ho+3 = HoNO3+2 -llnl_gamma 4.5 log_k 0.2148 - -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 -# Enthalpy of formation: -225.6 kcal/mol + -delta_H -30.0035 kJ/mol # Calculated enthalpy of reaction HoNO3+2 +# Enthalpy of formation: -225.6 kcal/mol -analytic 1.1069e+1 2.5142e-2 2.3943e+3 -1.065e+1 3.7358e+1 # -Range: 0-300 Ho+3 + H2O = HoO+ + 2 H+ -llnl_gamma 4 log_k -16.0438 - -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ -# Enthalpy of formation: -211.4 kcal/mol + -delta_H 108.437 kJ/mol # Calculated enthalpy of reaction HoO+ +# Enthalpy of formation: -211.4 kcal/mol -analytic 1.9152e+2 3.0627e-2 -1.3817e+4 -6.8846e+1 -2.1565e+2 # -Range: 0-300 2 H2O + Ho+3 = HoO2- + 4 H+ -llnl_gamma 4 log_k -33.4804 - -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- -# Enthalpy of formation: -240 kcal/mol + -delta_H 274.613 kJ/mol # Calculated enthalpy of reaction HoO2- +# Enthalpy of formation: -240 kcal/mol -analytic 1.7987e+2 1.2731e-2 -2.0007e+4 -6.0642e+1 -3.1224e+2 # -Range: 0-300 2 H2O + Ho+3 = HoO2H + 3 H+ -llnl_gamma 3 log_k -24.5377 - -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H -# Enthalpy of formation: -253.8 kcal/mol + -delta_H 216.873 kJ/mol # Calculated enthalpy of reaction HoO2H +# Enthalpy of formation: -253.8 kcal/mol -analytic 3.3877e+2 4.6282e-2 -2.2925e+4 -1.2133e+2 -3.5782e+2 # -Range: 0-300 Ho+3 + H2O = HoOH+2 + H+ -llnl_gamma 4.5 log_k -7.7609 - -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 -# Enthalpy of formation: -219 kcal/mol + -delta_H 76.6383 kJ/mol # Calculated enthalpy of reaction HoOH+2 +# Enthalpy of formation: -219 kcal/mol -analytic 7.1326e+1 1.2657e-2 -6.2461e+3 -2.5018e+1 -9.7485e+1 # -Range: 0-300 Ho+3 + HPO4-2 = HoPO4 + H+ -llnl_gamma 3 log_k 0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ho+3 = HoSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ -# Enthalpy of formation: -381.5 kcal/mol + -delta_H 20.5016 kJ/mol # Calculated enthalpy of reaction HoSO4+ +# Enthalpy of formation: -381.5 kcal/mol -analytic 3.0709e+2 8.6579e-2 -9.0693e+3 -1.2078e+2 -1.4161e+2 # -Range: 0-300 2 HAcetate + K+ = K(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -10.2914 - -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2- -# Enthalpy of formation: -292.9 kcal/mol + -delta_H -1.79912 kJ/mol # Calculated enthalpy of reaction K(Acetate)2- +# Enthalpy of formation: -292.9 kcal/mol -analytic -2.3036e+2 -4.6369e-2 7.0305e+3 8.4997e+1 1.0977e+2 # -Range: 0-300 K+ + Br- = KBr -llnl_gamma 3 log_k -1.7372 - -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr -# Enthalpy of formation: -86.32 kcal/mol + -delta_H 12.5102 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -86.32 kcal/mol -analytic 1.132e+2 3.4227e-2 -3.6401e+3 -4.5633e+1 -5.6833e+1 # -Range: 0-300 K+ + HAcetate = KAcetate + H+ -llnl_gamma 3 log_k -5.0211 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate -# Enthalpy of formation: -175.22 kcal/mol + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction KAcetate +# Enthalpy of formation: -175.22 kcal/mol -analytic -2.6676e-1 -3.2675e-3 -1.7143e+3 -7.1907e-3 1.7726e+5 # -Range: 0-300 K+ + Cl- = KCl -llnl_gamma 3 log_k -1.4946 - -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl -# Enthalpy of formation: -96.81 kcal/mol + -delta_H 14.1963 kJ/mol # Calculated enthalpy of reaction KCl +# Enthalpy of formation: -96.81 kcal/mol -analytic 1.365e+2 3.8405e-2 -4.4014e+3 -5.4421e+1 -6.8721e+1 # -Range: 0-300 K+ + HPO4-2 = KHPO4- -llnl_gamma 4 log_k 0.78 - -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction KHPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + K+ + H+ = KHSO4 -llnl_gamma 3 log_k 0.8136 - -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 -# Enthalpy of formation: -270.54 kcal/mol + -delta_H 29.8319 kJ/mol # Calculated enthalpy of reaction KHSO4 +# Enthalpy of formation: -270.54 kcal/mol -analytic 1.262e+2 5.7349e-2 -3.367e+3 -5.3003e+1 -5.2576e+1 # -Range: 0-300 K+ + I- = KI -llnl_gamma 3 log_k -1.598 - -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI -# Enthalpy of formation: -71.68 kcal/mol + -delta_H 9.16296 kJ/mol # Calculated enthalpy of reaction KI +# Enthalpy of formation: -71.68 kcal/mol -analytic 1.0816e+2 3.3683e-2 -3.2143e+3 -4.4054e+1 -5.0187e+1 # -Range: 0-300 K+ + H2O = KOH + H+ -llnl_gamma 3 log_k -14.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction KOH -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction KOH +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + K+ = KP2O7-3 + H2O -llnl_gamma 4 log_k -1.4286 - -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 -# Enthalpy of formation: -2516.36 kJ/mol + -delta_H 34.1393 kJ/mol # Calculated enthalpy of reaction KP2O7-3 +# Enthalpy of formation: -2516.36 kJ/mol -analytic 4.193e+2 1.4676e-1 -1.1169e+4 -1.7255e+2 -1.7441e+2 # -Range: 0-300 SO4-2 + K+ = KSO4- -llnl_gamma 4 log_k 0.8796 - -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- -# Enthalpy of formation: -276.98 kcal/mol + -delta_H 2.88696 kJ/mol # Calculated enthalpy of reaction KSO4- +# Enthalpy of formation: -276.98 kcal/mol -analytic 9.9073e+1 3.7817e-2 -2.1628e+3 -4.1297e+1 -3.3779e+1 # -Range: 0-300 2 HAcetate + La+3 = La(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -5.3949 - -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+ -# Enthalpy of formation: -407.33 kcal/mol + -delta_H -23.1375 kJ/mol # Calculated enthalpy of reaction La(Acetate)2+ +# Enthalpy of formation: -407.33 kcal/mol -analytic -1.2805e+1 2.8482e-3 -2.2521e+3 2.9108e+0 6.1659e+5 # -Range: 0-300 3 HAcetate + La+3 = La(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.5982 - -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3 -# Enthalpy of formation: -527.92 kcal/mol + -delta_H -41.9237 kJ/mol # Calculated enthalpy of reaction La(Acetate)3 +# Enthalpy of formation: -527.92 kcal/mol -analytic -3.3456e+1 1.2371e-3 -1.5978e+3 8.6343e+0 7.5717e+5 # -Range: 0-300 2 HCO3- + La+3 = La(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + La+3 = La(HPO4)2- -llnl_gamma 4 log_k 8.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + La+3 = La(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -7.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + La+3 = La(SO4)2- -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(SO4)2- +# Enthalpy of formation: -0 kcal/mol 2 La+3 + 2 H2O = La2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -22.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 9 H2O + 5 La+3 = La5(OH)9+6 + 9 H+ -llnl_gamma 6 log_k -71.1557 - -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La5(OH)9+6 +# Enthalpy of formation: -0 kcal/mol La+3 + HAcetate = LaAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.2063 - -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2 -# Enthalpy of formation: -288.71 kcal/mol + -delta_H -12.5938 kJ/mol # Calculated enthalpy of reaction LaAcetate+2 +# Enthalpy of formation: -288.71 kcal/mol -analytic -1.0803e+1 8.5239e-4 -1.1143e+3 3.3273e+0 3.4305e+5 # -Range: 0-300 La+3 + HCO3- = LaCO3+ + H+ -llnl_gamma 4 log_k -3.212 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ -# Enthalpy of formation: -313.1 kcal/mol + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction LaCO3+ +# Enthalpy of formation: -313.1 kcal/mol -analytic 2.3046e+2 5.2419e-2 -7.1063e+3 -9.1109e+1 -1.1095e+2 # -Range: 0-300 La+3 + Cl- = LaCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 -# Enthalpy of formation: -206.1 kcal/mol + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction LaCl+2 +# Enthalpy of formation: -206.1 kcal/mol -analytic 7.5802e+1 3.6641e-2 -1.7234e+3 -3.2578e+1 -2.6914e+1 # -Range: 0-300 2 Cl- + La+3 = LaCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ -# Enthalpy of formation: -244.9 kcal/mol + -delta_H 19.1041 kJ/mol # Calculated enthalpy of reaction LaCl2+ +# Enthalpy of formation: -244.9 kcal/mol -analytic 2.1632e+2 7.9274e-2 -5.5883e+3 -8.94e+1 -8.7264e+1 # -Range: 0-300 3 Cl- + La+3 = LaCl3 -llnl_gamma 3 log_k -0.3936 - -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 -# Enthalpy of formation: -286.4 kcal/mol + -delta_H 12.5478 kJ/mol # Calculated enthalpy of reaction LaCl3 +# Enthalpy of formation: -286.4 kcal/mol -analytic 4.221e+2 1.2792e-1 -1.1444e+4 -1.7062e+2 -1.7869e+2 # -Range: 0-300 4 Cl- + La+3 = LaCl4- -llnl_gamma 4 log_k -0.818 - -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- -# Enthalpy of formation: -331.2 kcal/mol + -delta_H -7.81571 kJ/mol # Calculated enthalpy of reaction LaCl4- +# Enthalpy of formation: -331.2 kcal/mol -analytic 4.8802e+2 1.3053e-1 -1.3344e+4 -1.9518e+2 -2.0836e+2 # -Range: 0-300 La+3 + F- = LaF+2 -llnl_gamma 4.5 log_k 3.8556 - -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 -# Enthalpy of formation: -243.4 kcal/mol + -delta_H 26.5684 kJ/mol # Calculated enthalpy of reaction LaF+2 +# Enthalpy of formation: -243.4 kcal/mol -analytic 9.6765e+1 4.0513e-2 -2.8042e+3 -3.8617e+1 -4.3785e+1 # -Range: 0-300 2 F- + La+3 = LaF2+ -llnl_gamma 4 log_k 6.685 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ -# Enthalpy of formation: -325.2 kcal/mol + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction LaF2+ +# Enthalpy of formation: -325.2 kcal/mol -analytic 2.3923e+2 8.3559e-2 -6.0536e+3 -9.5821e+1 -9.4531e+1 # -Range: 0-300 3 F- + La+3 = LaF3 -llnl_gamma 3 log_k 8.7081 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 -# Enthalpy of formation: -410.2 kcal/mol + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction LaF3 +# Enthalpy of formation: -410.2 kcal/mol -analytic 4.5123e+2 1.346e-1 -1.1334e+4 -1.7967e+2 -1.7699e+2 # -Range: 0-300 4 F- + La+3 = LaF4- -llnl_gamma 4 log_k 10.3647 - -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- -# Enthalpy of formation: -500.1 kcal/mol + -delta_H -41.4216 kJ/mol # Calculated enthalpy of reaction LaF4- +# Enthalpy of formation: -500.1 kcal/mol -analytic 5.0747e+2 1.3563e-1 -1.1903e+4 -2.0108e+2 -1.8588e+2 # -Range: 0-300 La+3 + HPO4-2 + H+ = LaH2PO4+2 -llnl_gamma 4.5 log_k 9.7417 - -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 -# Enthalpy of formation: -482.8 kcal/mol + -delta_H -18.3468 kJ/mol # Calculated enthalpy of reaction LaH2PO4+2 +# Enthalpy of formation: -482.8 kcal/mol -analytic 1.053e+2 6.2177e-2 4.0686e+2 -4.6642e+1 6.3174e+0 # -Range: 0-300 La+3 + HCO3- = LaHCO3+2 -llnl_gamma 4.5 log_k 1.9923 - -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 -# Enthalpy of formation: -332.9 kcal/mol + -delta_H 6.68603 kJ/mol # Calculated enthalpy of reaction LaHCO3+2 +# Enthalpy of formation: -332.9 kcal/mol -analytic 3.6032e+1 3.0405e-2 5.1281e+1 -1.7478e+1 7.8933e-1 # -Range: 0-300 La+3 + HPO4-2 = LaHPO4+ -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + La+3 = LaNO3+2 -llnl_gamma 4.5 log_k 0.5813 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 -# Enthalpy of formation: -226 kcal/mol + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction LaNO3+2 +# Enthalpy of formation: -226 kcal/mol -analytic 1.4136e+1 2.4247e-2 2.1998e+3 -1.1371e+1 3.4322e+1 # -Range: 0-300 La+3 + H2O = LaO+ + 2 H+ -llnl_gamma 4 log_k -18.1696 - -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ -# Enthalpy of formation: -208.9 kcal/mol + -delta_H 121.407 kJ/mol # Calculated enthalpy of reaction LaO+ +# Enthalpy of formation: -208.9 kcal/mol -analytic 1.8691e+2 2.9275e-2 -1.4385e+4 -6.6906e+1 -2.2452e+2 # -Range: 0-300 2 H2O + La+3 = LaO2- + 4 H+ -llnl_gamma 4 log_k -40.8105 - -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- -# Enthalpy of formation: -230.2 kcal/mol + -delta_H 318.126 kJ/mol # Calculated enthalpy of reaction LaO2- +# Enthalpy of formation: -230.2 kcal/mol -analytic 1.8374e+2 1.2355e-2 -2.2472e+4 -6.1779e+1 -3.507e+2 # -Range: 0-300 2 H2O + La+3 = LaO2H + 3 H+ -llnl_gamma 3 log_k -27.9095 - -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H -# Enthalpy of formation: -249.5 kcal/mol + -delta_H 237.375 kJ/mol # Calculated enthalpy of reaction LaO2H +# Enthalpy of formation: -249.5 kcal/mol -analytic 3.3862e+2 4.4808e-2 -2.4083e+4 -1.2088e+2 -3.7589e+2 # -Range: 0-300 La+3 + H2O = LaOH+2 + H+ -llnl_gamma 4.5 log_k -8.6405 - -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 -# Enthalpy of formation: -218.2 kcal/mol + -delta_H 82.4959 kJ/mol # Calculated enthalpy of reaction LaOH+2 +# Enthalpy of formation: -218.2 kcal/mol -analytic 6.5529e+1 1.1104e-2 -6.392e+3 -2.2646e+1 -9.976e+1 # -Range: 0-300 La+3 + HPO4-2 = LaPO4 + H+ -llnl_gamma 3 log_k -1.3618 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + La+3 = LaSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ -# Enthalpy of formation: -382.6 kcal/mol + -delta_H 18.4096 kJ/mol # Calculated enthalpy of reaction LaSO4+ +# Enthalpy of formation: -382.6 kcal/mol -analytic 3.0657e+2 8.4093e-2 -9.1074e+3 -1.2019e+2 -1.422e+2 # -Range: 0-300 2 HAcetate + Li+ = Li(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.2674 - -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2- -# Enthalpy of formation: -304.67 kcal/mol + -delta_H -24.7609 kJ/mol # Calculated enthalpy of reaction Li(Acetate)2- +# Enthalpy of formation: -304.67 kcal/mol -analytic -3.3702e+2 -6.0849e-2 1.1952e+4 1.2359e+2 1.8659e+2 # -Range: 0-300 Li+ + HAcetate = LiAcetate + H+ -llnl_gamma 3 log_k -4.4589 - -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate -# Enthalpy of formation: -184.24 kcal/mol + -delta_H -6.64419 kJ/mol # Calculated enthalpy of reaction LiAcetate +# Enthalpy of formation: -184.24 kcal/mol -analytic -3.8391e+0 -7.3938e-4 -1.0829e+3 3.4134e-1 2.1318e+5 # -Range: 0-300 Li+ + Cl- = LiCl -llnl_gamma 3 log_k -1.5115 - -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl -# Enthalpy of formation: -105.68 kcal/mol + -delta_H 3.36812 kJ/mol # Calculated enthalpy of reaction LiCl +# Enthalpy of formation: -105.68 kcal/mol -analytic 1.2484e+2 4.1941e-2 -3.2439e+3 -5.1708e+1 -5.0655e+1 # -Range: 0-300 Li+ + H2O = LiOH + H+ -llnl_gamma 3 log_k -13.64 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LiOH +# Enthalpy of formation: -0 kcal/mol SO4-2 + Li+ = LiSO4- -llnl_gamma 4 log_k 0.77 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LiSO4- +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Lu+3 = Lu(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9625 - -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+ -# Enthalpy of formation: -409.31 kcal/mol + -delta_H -38.5346 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)2+ +# Enthalpy of formation: -409.31 kcal/mol -analytic -2.7341e+1 2.5097e-3 -1.4157e+3 7.5026e+0 6.9682e+5 # -Range: 0-300 3 HAcetate + Lu+3 = Lu(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3489 - -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3 -# Enthalpy of formation: -531.62 kcal/mol + -delta_H -64.5173 kJ/mol # Calculated enthalpy of reaction Lu(Acetate)3 +# Enthalpy of formation: -531.62 kcal/mol -analytic -5.0225e+1 3.3508e-3 -6.2901e+2 1.3262e+1 9.0737e+5 # -Range: 0-300 2 HCO3- + Lu+3 = Lu(CO3)2- + 2 H+ -llnl_gamma 4 log_k -6.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Lu+3 = Lu(HPO4)2- -llnl_gamma 4 log_k 10.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Lu+3 = Lu(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Lu+3 = Lu(SO4)2- -llnl_gamma 4 log_k 5.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(SO4)2- +# Enthalpy of formation: -0 kcal/mol Lu+3 + HAcetate = LuAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1037 - -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2 -# Enthalpy of formation: -288.534 kcal/mol + -delta_H -18.9703 kJ/mol # Calculated enthalpy of reaction LuAcetate+2 +# Enthalpy of formation: -288.534 kcal/mol -analytic -6.5982e+0 2.4512e-3 -1.2666e+3 1.4226e+0 4.0045e+5 # -Range: 0-300 Lu+3 + HCO3- = LuCO3+ + H+ -llnl_gamma 4 log_k -2.0392 - -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ -# Enthalpy of formation: -314.1 kcal/mol + -delta_H 78.2324 kJ/mol # Calculated enthalpy of reaction LuCO3+ +# Enthalpy of formation: -314.1 kcal/mol -analytic 2.384e+2 5.4774e-2 -6.8317e+3 -9.45e+1 -1.0667e+2 # -Range: 0-300 Lu+3 + Cl- = LuCl+2 -llnl_gamma 4.5 log_k -0.0579 - -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 -# Enthalpy of formation: -204.6 kcal/mol + -delta_H 13.5269 kJ/mol # Calculated enthalpy of reaction LuCl+2 +# Enthalpy of formation: -204.6 kcal/mol -analytic 6.6161e+1 3.6521e-2 -1.2938e+3 -2.9397e+1 -2.0209e+1 # -Range: 0-300 2 Cl- + Lu+3 = LuCl2+ -llnl_gamma 4 log_k -0.6289 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ -# Enthalpy of formation: -244 kcal/mol + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction LuCl2+ +# Enthalpy of formation: -244 kcal/mol -analytic 1.8608e+2 7.7283e-2 -4.2349e+3 -7.9007e+1 -6.6137e+1 # -Range: 0-300 3 Cl- + Lu+3 = LuCl3 -llnl_gamma 3 log_k -1.1999 - -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 -# Enthalpy of formation: -286.846 kcal/mol + -delta_H 3.56895 kJ/mol # Calculated enthalpy of reaction LuCl3 +# Enthalpy of formation: -286.846 kcal/mol -analytic 3.706e+2 1.2564e-1 -8.9374e+3 -1.5325e+2 -1.3957e+2 # -Range: 0-300 4 Cl- + Lu+3 = LuCl4- -llnl_gamma 4 log_k -1.771 - -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- -# Enthalpy of formation: -333.8 kcal/mol + -delta_H -25.8069 kJ/mol # Calculated enthalpy of reaction LuCl4- +# Enthalpy of formation: -333.8 kcal/mol -analytic 3.8876e+2 1.22e-1 -8.6965e+3 -1.6071e+2 -1.3582e+2 # -Range: 0-300 Lu+3 + F- = LuF+2 -llnl_gamma 4.5 log_k 4.8085 - -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 -# Enthalpy of formation: -241.9 kcal/mol + -delta_H 25.7316 kJ/mol # Calculated enthalpy of reaction LuF+2 +# Enthalpy of formation: -241.9 kcal/mol -analytic 9.0303e+1 4.0963e-2 -2.414e+3 -3.6203e+1 -3.7694e+1 # -Range: 0-300 2 F- + Lu+3 = LuF2+ -llnl_gamma 4 log_k 8.4442 - -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ -# Enthalpy of formation: -324.8 kcal/mol + -delta_H 14.2256 kJ/mol # Calculated enthalpy of reaction LuF2+ +# Enthalpy of formation: -324.8 kcal/mol -analytic 2.144e+2 8.2559e-2 -4.7009e+3 -8.679e+1 -7.3417e+1 # -Range: 0-300 3 F- + Lu+3 = LuF3 -llnl_gamma 3 log_k 11.0999 - -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 -# Enthalpy of formation: -411.3 kcal/mol + -delta_H -12.3428 kJ/mol # Calculated enthalpy of reaction LuF3 +# Enthalpy of formation: -411.3 kcal/mol -analytic 4.0247e+2 1.3233e-1 -8.6775e+3 -1.6232e+2 -1.3552e+2 # -Range: 0-300 4 F- + Lu+3 = LuF4- -llnl_gamma 4 log_k 13.2967 - -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- -# Enthalpy of formation: -503.8 kcal/mol + -delta_H -64.0152 kJ/mol # Calculated enthalpy of reaction LuF4- +# Enthalpy of formation: -503.8 kcal/mol -analytic 4.2541e+2 1.307e-1 -7.4276e+3 -1.722e+2 -1.1603e+2 # -Range: 0-300 Lu+3 + HPO4-2 + H+ = LuH2PO4+2 -llnl_gamma 4.5 log_k 9.595 - -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 -# Enthalpy of formation: -482.4 kcal/mol + -delta_H -23.786 kJ/mol # Calculated enthalpy of reaction LuH2PO4+2 +# Enthalpy of formation: -482.4 kcal/mol -analytic 9.4223e+1 6.1797e-2 1.1102e+3 -4.3131e+1 1.7296e+1 # -Range: 0-300 Lu+3 + HCO3- = LuHCO3+2 -llnl_gamma 4.5 log_k 1.919 - -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 -# Enthalpy of formation: -332.4 kcal/mol + -delta_H 1.66523 kJ/mol # Calculated enthalpy of reaction LuHCO3+2 +# Enthalpy of formation: -332.4 kcal/mol -analytic 2.3187e+1 2.9604e-2 8.1268e+2 -1.3252e+1 1.2674e+1 # -Range: 0-300 Lu+3 + HPO4-2 = LuHPO4+ -llnl_gamma 4 log_k 6 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LuHPO4+ +# Enthalpy of formation: -0 kcal/mol NO3- + Lu+3 = LuNO3+2 -llnl_gamma 4.5 log_k 0.5813 - -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 -# Enthalpy of formation: -227.3 kcal/mol + -delta_H -41.7187 kJ/mol # Calculated enthalpy of reaction LuNO3+2 +# Enthalpy of formation: -227.3 kcal/mol -analytic 1.7412e+0 2.3703e-2 3.2605e+3 -7.7334e+0 5.0876e+1 # -Range: 0-300 Lu+3 + H2O = LuO+ + 2 H+ -llnl_gamma 4 log_k -15.3108 - -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ -# Enthalpy of formation: -212.4 kcal/mol + -delta_H 99.6503 kJ/mol # Calculated enthalpy of reaction LuO+ +# Enthalpy of formation: -212.4 kcal/mol -analytic 1.5946e+2 2.6603e-2 -1.2215e+4 -5.7276e+1 -1.9065e+2 # -Range: 0-300 2 H2O + Lu+3 = LuO2- + 4 H+ -llnl_gamma 4 log_k -31.9411 - -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- -# Enthalpy of formation: -242.7 kcal/mol + -delta_H 258.713 kJ/mol # Calculated enthalpy of reaction LuO2- +# Enthalpy of formation: -242.7 kcal/mol -analytic 1.1522e+2 5.0221e-3 -1.6847e+4 -3.7244e+1 -2.6292e+2 # -Range: 0-300 2 H2O + Lu+3 = LuO2H + 3 H+ -llnl_gamma 3 log_k -23.878 - -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H -# Enthalpy of formation: -255.1 kcal/mol + -delta_H 206.832 kJ/mol # Calculated enthalpy of reaction LuO2H +# Enthalpy of formation: -255.1 kcal/mol -analytic 2.8768e+2 4.2338e-2 -2.0443e+4 -1.033e+2 -3.1907e+2 # -Range: 0-300 Lu+3 + H2O = LuOH+2 + H+ -llnl_gamma 4.5 log_k -7.6143 - -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 -# Enthalpy of formation: -219 kcal/mol + -delta_H 72.0359 kJ/mol # Calculated enthalpy of reaction LuOH+2 +# Enthalpy of formation: -219 kcal/mol -analytic 4.2937e+1 9.2421e-3 -4.9953e+3 -1.4769e+1 -7.796e+1 # -Range: 0-300 Lu+3 + HPO4-2 = LuPO4 + H+ -llnl_gamma 3 log_k 0.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Lu+3 = LuSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ -# Enthalpy of formation: -380.63 kcal/mol + -delta_H 19.5393 kJ/mol # Calculated enthalpy of reaction LuSO4+ +# Enthalpy of formation: -380.63 kcal/mol -analytic 3.0108e+2 8.5238e-2 -8.8411e+3 -1.185e+2 -1.3805e+2 # -Range: 0-300 2 HAcetate + Mg+2 = Mg(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.473 - -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2 -# Enthalpy of formation: -349.26 kcal/mol + -delta_H -23.8195 kJ/mol # Calculated enthalpy of reaction Mg(Acetate)2 +# Enthalpy of formation: -349.26 kcal/mol -analytic -4.3954e+1 -3.1842e-4 -1.2033e+3 1.3556e+1 6.3058e+5 # -Range: 0-300 4 Mg+2 + 4 H2O = Mg4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -39.75 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol Mg+2 + H2O + B(OH)3 = MgB(OH)4+ + H+ -llnl_gamma 4 log_k -7.3467 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgB(OH)4+ +# Enthalpy of formation: -0 kcal/mol Mg+2 + HAcetate = MgAcetate+ + H+ -llnl_gamma 4 log_k -3.4781 - -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ -# Enthalpy of formation: -229.48 kcal/mol + -delta_H -8.42239 kJ/mol # Calculated enthalpy of reaction MgAcetate+ +# Enthalpy of formation: -229.48 kcal/mol -analytic -2.3548e+1 -1.6071e-3 -4.2228e+2 7.7009e+0 2.5981e+5 # -Range: 0-300 Mg+2 + HCO3- = MgCO3 + H+ -llnl_gamma 3 log_k -7.3499 - -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 -# Enthalpy of formation: -270.57 kcal/mol + -delta_H 23.8279 kJ/mol # Calculated enthalpy of reaction MgCO3 +# Enthalpy of formation: -270.57 kcal/mol -analytic 2.3465e+2 5.5538e-2 -8.3947e+3 -9.3104e+1 -1.3106e+2 # -Range: 0-300 Mg+2 + Cl- = MgCl+ -llnl_gamma 4 log_k -0.1349 - -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ -# Enthalpy of formation: -151.44 kcal/mol + -delta_H -0.58576 kJ/mol # Calculated enthalpy of reaction MgCl+ +# Enthalpy of formation: -151.44 kcal/mol -analytic 4.3363e+1 3.2858e-2 1.1878e+2 -2.1688e+1 1.8403e+0 # -Range: 0-300 Mg+2 + F- = MgF+ -llnl_gamma 4 log_k 1.3524 - -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ -# Enthalpy of formation: -190.95 kcal/mol + -delta_H 2.37233 kJ/mol # Calculated enthalpy of reaction MgF+ +# Enthalpy of formation: -190.95 kcal/mol -analytic 6.4311e+1 3.5184e-2 -7.3241e+2 -2.8678e+1 -1.1448e+1 # -Range: 0-300 Mg+2 + HPO4-2 + H+ = MgH2PO4+ -llnl_gamma 4 log_k 1.66 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgH2PO4+ +# Enthalpy of formation: -0 kcal/mol Mg+2 + HCO3- = MgHCO3+ -llnl_gamma 4 log_k 1.0357 - -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ -# Enthalpy of formation: -275.75 kcal/mol + -delta_H 2.15476 kJ/mol # Calculated enthalpy of reaction MgHCO3+ +# Enthalpy of formation: -275.75 kcal/mol -analytic 3.8459e+1 3.0076e-2 9.8068e+1 -1.8869e+1 1.5187e+0 # -Range: 0-300 Mg+2 + HPO4-2 = MgHPO4 -llnl_gamma 3 log_k 2.91 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgHPO4 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Mg+2 = MgP2O7-2 + H2O -llnl_gamma 4 log_k 3.4727 - -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 -# Enthalpy of formation: -2725.74 kJ/mol + -delta_H 38.5451 kJ/mol # Calculated enthalpy of reaction MgP2O7-2 +# Enthalpy of formation: -2725.74 kJ/mol -analytic 4.8038e+2 1.253e-1 -1.5175e+4 -1.8724e+2 -2.3693e+2 # -Range: 0-300 Mg+2 + HPO4-2 = MgPO4- + H+ -llnl_gamma 4 log_k -5.7328 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Mg+2 = MgSO4 -llnl_gamma 3 log_k 2.4117 - -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 -# Enthalpy of formation: -1355.96 kJ/mol + -delta_H 19.6051 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1355.96 kJ/mol -analytic 1.7994e+2 6.4715e-2 -4.7314e+3 -7.3123e+1 -8.0408e+1 # -Range: 0-200 2 HAcetate + Mn+2 = Mn(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.4547 - -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2 -# Enthalpy of formation: -287.67 kcal/mol + -delta_H -11.4893 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)2 +# Enthalpy of formation: -287.67 kcal/mol -analytic -9.0558e-1 5.9656e-3 -4.3531e+3 -1.1063e+0 8.0323e+5 # -Range: 0-300 3 HAcetate + Mn+2 = Mn(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -11.8747 - -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3- -# Enthalpy of formation: -408.28 kcal/mol + -delta_H -30.3591 kJ/mol # Calculated enthalpy of reaction Mn(Acetate)3- +# Enthalpy of formation: -408.28 kcal/mol -analytic -3.8531e+0 -9.914e-3 -1.2065e+4 5.1424e+0 2.0175e+6 # -Range: 0-300 2 NO3- + Mn+2 = Mn(NO3)2 -llnl_gamma 3 log_k 0.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(NO3)2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Mn+2 = Mn(OH)2 + 2 H+ -llnl_gamma 3 log_k -22.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Mn+2 = Mn(OH)3- + 3 H+ -llnl_gamma 4 log_k -34.2278 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Mn+2 = Mn(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -48.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + 2 Mn+2 = Mn2(OH)3+ + 3 H+ -llnl_gamma 4 log_k -23.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2(OH)3+ +# Enthalpy of formation: -0 kcal/mol 2 Mn+2 + H2O = Mn2OH+3 + H+ -llnl_gamma 5 log_k -10.56 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn2OH+3 +# Enthalpy of formation: -0 kcal/mol Mn+2 + HAcetate = MnAcetate+ + H+ -llnl_gamma 4 log_k -3.5404 - -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+ -# Enthalpy of formation: -169.56 kcal/mol + -delta_H -3.07942 kJ/mol # Calculated enthalpy of reaction MnAcetate+ +# Enthalpy of formation: -169.56 kcal/mol -analytic -1.4061e+1 1.8149e-3 -8.6438e+2 4.0354e+0 2.5831e+5 # -Range: 0-300 Mn+2 + HCO3- = MnCO3 + H+ -llnl_gamma 3 log_k -5.8088 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCO3 +# Enthalpy of formation: -0 kcal/mol Mn+2 + Cl- = MnCl+ -llnl_gamma 4 log_k 0.3013 - -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ -# Enthalpy of formation: -88.28 kcal/mol + -delta_H 18.3134 kJ/mol # Calculated enthalpy of reaction MnCl+ +# Enthalpy of formation: -88.28 kcal/mol -analytic 8.7072e+1 4.0361e-2 -2.1786e+3 -3.6966e+1 -3.4022e+1 # -Range: 0-300 3 Cl- + Mn+2 = MnCl3- -llnl_gamma 4 log_k -0.3324 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnCl3- +# Enthalpy of formation: -0 kcal/mol Mn+2 + F- = MnF+ -llnl_gamma 4 log_k 1.43 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnF+ +# Enthalpy of formation: -0 kcal/mol Mn+2 + HPO4-2 + H+ = MnH2PO4+ -llnl_gamma 4 log_k 8.5554 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnH2PO4+ +# Enthalpy of formation: -0 kcal/mol Mn+2 + HCO3- = MnHCO3+ -llnl_gamma 4 log_k 0.8816 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHCO3+ +# Enthalpy of formation: -0 kcal/mol Mn+2 + HPO4-2 = MnHPO4 -llnl_gamma 3 log_k 3.58 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: -0 kcal/mol NO3- + Mn+2 = MnNO3+ -llnl_gamma 4 log_k 0.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnNO3+ +# Enthalpy of formation: -0 kcal/mol 1.5 H2O + 1.25 O2 + Mn+2 = MnO4- + 3 H+ -llnl_gamma 3.5 log_k -20.2963 - -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- -# Enthalpy of formation: -129.4 kcal/mol + -delta_H 123.112 kJ/mol # Calculated enthalpy of reaction MnO4- +# Enthalpy of formation: -129.4 kcal/mol -analytic 1.8544e+1 -1.7618e-2 -6.7332e+3 -3.3193e+0 -2.4924e+5 # -Range: 0-300 Mn+2 + H2O = MnOH+ + H+ -llnl_gamma 4 log_k -10.59 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnOH+ +# Enthalpy of formation: -0 kcal/mol Mn+2 + HPO4-2 = MnPO4- + H+ -llnl_gamma 4 log_k -5.1318 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnPO4- +# Enthalpy of formation: -0 kcal/mol SO4-2 + Mn+2 = MnSO4 -llnl_gamma 3 log_k 2.3529 - -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 -# Enthalpy of formation: -266.75 kcal/mol + -delta_H 14.1168 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -266.75 kcal/mol -analytic 2.9448e+2 8.5294e-2 -8.1366e+3 -1.1729e+2 -1.2705e+2 # -Range: 0-300 SeO4-2 + Mn+2 = MnSeO4 -llnl_gamma 3 log_k 2.43 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO4 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + NH3 = NH4(Acetate)2- + H+ -llnl_gamma 4 log_k -0.1928 - -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2- -# Enthalpy of formation: -265.2 kcal/mol + -delta_H -56.735 kJ/mol # Calculated enthalpy of reaction NH4(Acetate)2- +# Enthalpy of formation: -265.2 kcal/mol -analytic 3.7137e+1 -1.2242e-2 -8.4764e+3 -8.4308e+0 1.3883e+6 # -Range: 0-300 NH3 + H+ = NH4+ -llnl_gamma 2.5 log_k 9.241 - -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ -# Enthalpy of formation: -31.85 kcal/mol + -delta_H -51.9234 kJ/mol # Calculated enthalpy of reaction NH4+ +# Enthalpy of formation: -31.85 kcal/mol -analytic -1.4527e+1 -5.0518e-3 3.0447e+3 6.0865e+0 4.7515e+1 # -Range: 0-300 NH3 + HAcetate = NH4Acetate -llnl_gamma 3 log_k 4.6964 - -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate -# Enthalpy of formation: -147.23 kcal/mol + -delta_H -48.911 kJ/mol # Calculated enthalpy of reaction NH4Acetate +# Enthalpy of formation: -147.23 kcal/mol -analytic 1.4104e+1 -4.3664e-3 -1.0746e+3 -3.6999e+0 4.1428e+5 # -Range: 0-300 SO4-2 + NH3 + H+ = NH4SO4- -llnl_gamma 4 log_k 0.94 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SO4- +# Enthalpy of formation: -0 kcal/mol Sb(OH)3 + NH3 = NH4SbO2 + H2O -llnl_gamma 3 log_k -2.5797 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4SbO2 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Na+ = Na(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.9989 - -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2- -# Enthalpy of formation: -292.4 kcal/mol + -delta_H -11.5771 kJ/mol # Calculated enthalpy of reaction Na(Acetate)2- +# Enthalpy of formation: -292.4 kcal/mol -analytic -2.9232e+2 -5.5708e-2 9.6601e+3 1.0772e+2 1.5082e+2 # -Range: 0-300 O_phthalate-2 + Na+ = Na(O_phthalate)- -llnl_gamma 4 log_k 0.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na(O_phthalate)- +# Enthalpy of formation: -0 kcal/mol 2 Na+ + 2 HPO4-2 = Na2P2O7-2 + H2O -llnl_gamma 4 log_k 0.4437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2P2O7-2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Na+ + Al+3 = NaAlO2 + 4 H+ -llnl_gamma 3 log_k -23.6266 - -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 -# Enthalpy of formation: -277.259 kcal/mol + -delta_H 190.326 kJ/mol # Calculated enthalpy of reaction NaAlO2 +# Enthalpy of formation: -277.259 kcal/mol -analytic 1.2288e+2 3.4921e-2 -1.2808e+4 -4.6046e+1 -1.999e+2 # -Range: 0-300 Na+ + H2O + B(OH)3 = NaB(OH)4 + H+ -llnl_gamma 3 log_k -8.974 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaB(OH)4 +# Enthalpy of formation: -0 kcal/mol Na+ + Br- = NaBr -llnl_gamma 3 log_k -1.3568 - -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr -# Enthalpy of formation: -84.83 kcal/mol + -delta_H 6.87431 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -84.83 kcal/mol -analytic 1.1871e+2 3.7271e-2 -3.4061e+3 -4.8386e+1 -5.3184e+1 # -Range: 0-300 Na+ + HAcetate = NaAcetate + H+ -llnl_gamma 3 log_k -4.8606 - -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate -# Enthalpy of formation: -173.54 kcal/mol + -delta_H -0.029288 kJ/mol # Calculated enthalpy of reaction NaAcetate +# Enthalpy of formation: -173.54 kcal/mol -analytic 6.4833e+0 -1.8739e-3 -2.0902e+3 -2.6121e+0 2.399e+5 # -Range: 0-300 Na+ + HCO3- = NaCO3- + H+ -llnl_gamma 4 log_k -9.8144 - -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- -# Enthalpy of formation: -935.885 kJ/mol + -delta_H -5.6521 kJ/mol # Calculated enthalpy of reaction NaCO3- +# Enthalpy of formation: -935.885 kJ/mol -analytic 1.6939e+2 5.3122e-4 -7.6768e+3 -6.2078e+1 -1.1984e+2 # -Range: 0-300 Na+ + Cl- = NaCl -llnl_gamma 3 log_k -0.777 - -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl -# Enthalpy of formation: -96.12 kcal/mol + -delta_H 5.21326 kJ/mol # Calculated enthalpy of reaction NaCl +# Enthalpy of formation: -96.12 kcal/mol -analytic 1.1398e+2 3.6386e-2 -3.0847e+3 -4.6571e+1 -4.8167e+1 # -Range: 0-300 Na+ + F- = NaF -llnl_gamma 3 log_k -0.9976 - -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF -# Enthalpy of formation: -135.86 kcal/mol + -delta_H 7.20903 kJ/mol # Calculated enthalpy of reaction NaF +# Enthalpy of formation: -135.86 kcal/mol -analytic 1.2507e+2 3.8619e-2 -3.5436e+3 -5.0787e+1 -5.5332e+1 # -Range: 0-300 Na+ + HCO3- = NaHCO3 -llnl_gamma 3 log_k 0.1541 - -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 -# Enthalpy of formation: -944.007 kJ/mol + -delta_H -13.7741 kJ/mol # Calculated enthalpy of reaction NaHCO3 +# Enthalpy of formation: -944.007 kJ/mol -analytic -9.0668e+1 -2.9866e-2 2.7947e+3 3.6515e+1 4.7489e+1 # -Range: 0-200 2 HPO4-2 + Na+ + H+ = NaHP2O7-2 + H2O -llnl_gamma 4 log_k 6.8498 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHP2O7-2 +# Enthalpy of formation: -0 kcal/mol Na+ + HPO4-2 = NaHPO4- -llnl_gamma 4 log_k 0.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaHPO4- +# Enthalpy of formation: -0 kcal/mol SiO2 + Na+ + H2O = NaHSiO3 + H+ -llnl_gamma 3 log_k -8.304 - -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 -# Enthalpy of formation: -332.74 kcal/mol + -delta_H 11.6524 kJ/mol # Calculated enthalpy of reaction NaHSiO3 +# Enthalpy of formation: -332.74 kcal/mol -analytic 3.6045e+1 -9.0411e-3 -6.6605e+3 -1.0447e+1 5.8415e+5 # -Range: 0-300 Na+ + I- = NaI -llnl_gamma 3 log_k -1.54 - -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI -# Enthalpy of formation: -69.28 kcal/mol + -delta_H 7.33455 kJ/mol # Calculated enthalpy of reaction NaI +# Enthalpy of formation: -69.28 kcal/mol -analytic 9.8742e+1 3.2917e-2 -2.7576e+3 -4.0748e+1 -4.3058e+1 # -Range: 0-300 Na+ + H2O = NaOH + H+ -llnl_gamma 3 log_k -14.7948 - -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH -# Enthalpy of formation: -112.927 kcal/mol + -delta_H 53.6514 kJ/mol # Calculated enthalpy of reaction NaOH +# Enthalpy of formation: -112.927 kcal/mol -analytic 8.7326e+1 2.3555e-2 -5.477e+3 -3.6678e+1 -8.5489e+1 # -Range: 0-300 2 HPO4-2 + Na+ = NaP2O7-3 + H2O -llnl_gamma 4 log_k -1.4563 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaP2O7-3 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Na+ = NaSO4- -llnl_gamma 4 log_k 0.82 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaSO4- +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Nd+3 = Nd(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9771 - -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+ -# Enthalpy of formation: -404.11 kcal/mol + -delta_H -22.6354 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)2+ +# Enthalpy of formation: -404.11 kcal/mol -analytic -2.2128e+1 1.0975e-3 -7.1543e+2 5.8799e+0 4.1748e+5 # -Range: 0-300 3 HAcetate + Nd+3 = Nd(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.2976 - -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3 -# Enthalpy of formation: -524.09 kcal/mol + -delta_H -38.8694 kJ/mol # Calculated enthalpy of reaction Nd(Acetate)3 +# Enthalpy of formation: -524.09 kcal/mol -analytic -4.5726e+1 -2.6143e-3 5.9389e+2 1.2679e+1 4.332e+5 # -Range: 0-300 2 HCO3- + Nd+3 = Nd(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Nd+3 = Nd(HPO4)2- -llnl_gamma 4 log_k 9.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with NdO2- #4.0000 H2O + 1.0000 Nd+++ = Nd(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -37.0803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Nd+3 = Nd(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -5.1437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Nd+3 = Nd(SO4)2- -llnl_gamma 4 log_k -255.7478 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(SO4)2- +# Enthalpy of formation: -0 kcal/mol 2 Nd+3 + 2 H2O = Nd2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -13.8902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol Nd+3 + HAcetate = NdAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.0891 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2 -# Enthalpy of formation: -285.47 kcal/mol + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction NdAcetate+2 +# Enthalpy of formation: -285.47 kcal/mol -analytic -1.6006e+1 4.1948e-4 -3.6469e+2 4.928e+0 2.5187e+5 # -Range: 0-300 Nd+3 + HCO3- = NdCO3+ + H+ -llnl_gamma 4 log_k -2.6256 - -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ -# Enthalpy of formation: -309.5 kcal/mol + -delta_H 91.6212 kJ/mol # Calculated enthalpy of reaction NdCO3+ +# Enthalpy of formation: -309.5 kcal/mol -analytic 2.3399e+2 5.3454e-2 -7.0513e+3 -9.25e+1 -1.101e+2 # -Range: 0-300 Nd+3 + Cl- = NdCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 -# Enthalpy of formation: -203 kcal/mol + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction NdCl+2 +# Enthalpy of formation: -203 kcal/mol -analytic 9.4587e+1 3.9331e-2 -2.42e+3 -3.955e+1 -3.779e+1 # -Range: 0-300 2 Cl- + Nd+3 = NdCl2+ -llnl_gamma 4 log_k 0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ -# Enthalpy of formation: -241.5 kcal/mol + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction NdCl2+ +# Enthalpy of formation: -241.5 kcal/mol -analytic 2.584e+2 8.4118e-2 -7.2056e+3 -1.0477e+2 -1.1251e+2 # -Range: 0-300 3 Cl- + Nd+3 = NdCl3 -llnl_gamma 3 log_k -0.3203 - -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 -# Enthalpy of formation: -282.7 kcal/mol + -delta_H 15.0582 kJ/mol # Calculated enthalpy of reaction NdCl3 +# Enthalpy of formation: -282.7 kcal/mol -analytic 4.9362e+2 1.3485e-1 -1.4309e+4 -1.9645e+2 -2.2343e+2 # -Range: 0-300 4 Cl- + Nd+3 = NdCl4- -llnl_gamma 4 log_k -0.7447 - -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- -# Enthalpy of formation: -327 kcal/mol + -delta_H -3.21331 kJ/mol # Calculated enthalpy of reaction NdCl4- +# Enthalpy of formation: -327 kcal/mol -analytic 6.0548e+2 1.4227e-1 -1.8055e+4 -2.3765e+2 -2.8191e+2 # -Range: 0-300 Nd+3 + F- = NdF+2 -llnl_gamma 4.5 log_k 4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 -# Enthalpy of formation: -241.2 kcal/mol + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction NdF+2 +# Enthalpy of formation: -241.2 kcal/mol -analytic 1.1461e+2 4.3014e-2 -3.2461e+3 -4.5326e+1 -5.0687e+1 # -Range: 0-300 2 F- + Nd+3 = NdF2+ -llnl_gamma 4 log_k 7.5646 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ -# Enthalpy of formation: -323.5 kcal/mol + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction NdF2+ +# Enthalpy of formation: -323.5 kcal/mol -analytic 2.7901e+2 8.791e-2 -7.2424e+3 -1.1046e+2 -1.1309e+2 # -Range: 0-300 3 F- + Nd+3 = NdF3 -llnl_gamma 3 log_k 9.8809 - -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 -# Enthalpy of formation: -408.9 kcal/mol + -delta_H -8.1588 kJ/mol # Calculated enthalpy of reaction NdF3 +# Enthalpy of formation: -408.9 kcal/mol -analytic 5.222e+2 1.4154e-1 -1.3697e+4 -2.0551e+2 -2.1388e+2 # -Range: 0-300 4 F- + Nd+3 = NdF4- -llnl_gamma 4 log_k 11.8307 - -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- -# Enthalpy of formation: -498.7 kcal/mol + -delta_H -48.5344 kJ/mol # Calculated enthalpy of reaction NdF4- +# Enthalpy of formation: -498.7 kcal/mol -analytic 6.1972e+2 1.462e-1 -1.5869e+4 -2.4175e+2 -2.478e+2 # -Range: 0-300 Nd+3 + HPO4-2 + H+ = NdH2PO4+2 -llnl_gamma 4.5 log_k 9.5152 - -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 -# Enthalpy of formation: -479.076 kcal/mol + -delta_H -15.736 kJ/mol # Calculated enthalpy of reaction NdH2PO4+2 +# Enthalpy of formation: -479.076 kcal/mol -analytic 1.245e+2 6.4953e-2 -4.0524e+2 -5.3728e+1 -6.3603e+0 # -Range: 0-300 Nd+3 + HCO3- = NdHCO3+2 -llnl_gamma 4.5 log_k 1.8457 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 -# Enthalpy of formation: -329.2 kcal/mol + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction NdHCO3+2 +# Enthalpy of formation: -329.2 kcal/mol -analytic 5.553e+1 3.3254e-2 -7.3859e+2 -2.469e+1 -1.1542e+1 # -Range: 0-300 Nd+3 + HPO4-2 = NdHPO4+ -llnl_gamma 4 log_k 5.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdHPO4+ +# Enthalpy of formation: -0 kcal/mol Nd+3 + NO3- = NdNO3+2 -llnl_gamma 4.5 log_k 0.7902 - -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 -# Enthalpy of formation: -222.586 kcal/mol + -delta_H -27.8529 kJ/mol # Calculated enthalpy of reaction NdNO3+2 +# Enthalpy of formation: -222.586 kcal/mol -analytic 3.385e+1 2.7112e-2 1.4404e+3 -1.857e+1 2.2466e+1 # -Range: 0-300 Nd+3 + H2O = NdO+ + 2 H+ -llnl_gamma 4 log_k -17.0701 - -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ -# Enthalpy of formation: -207 kcal/mol + -delta_H 116.386 kJ/mol # Calculated enthalpy of reaction NdO+ +# Enthalpy of formation: -207 kcal/mol -analytic 1.8961e+2 3.0563e-2 -1.4153e+4 -6.8024e+1 -2.2089e+2 # -Range: 0-300 2 H2O + Nd+3 = NdO2- + 4 H+ -llnl_gamma 4 log_k -37.0721 - -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- -# Enthalpy of formation: -231.7 kcal/mol + -delta_H 298.88 kJ/mol # Calculated enthalpy of reaction NdO2- +# Enthalpy of formation: -231.7 kcal/mol -analytic 1.9606e+2 1.4784e-2 -2.1838e+4 -6.6399e+1 -3.4082e+2 # -Range: 0-300 2 H2O + Nd+3 = NdO2H + 3 H+ -llnl_gamma 3 log_k -26.3702 - -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H -# Enthalpy of formation: -248 kcal/mol + -delta_H 230.681 kJ/mol # Calculated enthalpy of reaction NdO2H +# Enthalpy of formation: -248 kcal/mol -analytic 3.4617e+2 4.5955e-2 -2.396e+4 -1.2361e+2 -3.7398e+2 # -Range: 0-300 Nd+3 + H2O = NdOH+2 + H+ -llnl_gamma 4.5 log_k -8.1274 - -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 -# Enthalpy of formation: -215.5 kcal/mol + -delta_H 80.8223 kJ/mol # Calculated enthalpy of reaction NdOH+2 +# Enthalpy of formation: -215.5 kcal/mol -analytic 6.6963e+1 1.2182e-2 -6.2797e+3 -2.33e+1 -9.8008e+1 # -Range: 0-300 Nd+3 + HPO4-2 = NdPO4 + H+ -llnl_gamma 3 log_k -0.5218 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Nd+3 = NdSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ -# Enthalpy of formation: -379.1 kcal/mol + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction NdSO4+ +# Enthalpy of formation: -379.1 kcal/mol -analytic 3.0267e+2 8.5362e-2 -8.9211e+3 -1.1902e+2 -1.3929e+2 # -Range: 0-300 2 HAcetate + Ni+2 = Ni(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.1908 - -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2 -# Enthalpy of formation: -251.28 kcal/mol + -delta_H -25.8571 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)2 +# Enthalpy of formation: -251.28 kcal/mol -analytic -2.966e+1 1.0643e-3 -1.006e+3 7.9358e+0 5.2562e+5 # -Range: 0-300 3 HAcetate + Ni+2 = Ni(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -11.3543 - -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3- -# Enthalpy of formation: -374.03 kcal/mol + -delta_H -53.6807 kJ/mol # Calculated enthalpy of reaction Ni(Acetate)3- +# Enthalpy of formation: -374.03 kcal/mol -analytic 5.085e+1 -8.2435e-3 -1.3049e+4 -1.541e+1 1.9704e+6 # -Range: 0-300 2 NH3 + Ni+2 = Ni(NH3)2+2 -llnl_gamma 4.5 log_k 5.0598 - -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 -# Enthalpy of formation: -246.398 kJ/mol + -delta_H -29.7505 kJ/mol # Calculated enthalpy of reaction Ni(NH3)2+2 +# Enthalpy of formation: -246.398 kJ/mol -analytic 1.0002e+2 5.2896e-3 -2.5967e+3 -3.5485e+1 -4.0548e+1 # -Range: 0-300 6 NH3 + Ni+2 = Ni(NH3)6+2 -llnl_gamma 4.5 log_k 8.7344 - -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 -# Enthalpy of formation: -630.039 kJ/mol + -delta_H -88.0436 kJ/mol # Calculated enthalpy of reaction Ni(NH3)6+2 +# Enthalpy of formation: -630.039 kJ/mol -analytic 1.9406e+2 -1.3467e-2 -5.2321e+3 -6.6168e+1 -8.1699e+1 # -Range: 0-300 2 NO3- + Ni+2 = Ni(NO3)2 -llnl_gamma 3 log_k 0.1899 - -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 -# Enthalpy of formation: -469.137 kJ/mol + -delta_H -1.54153 kJ/mol # Calculated enthalpy of reaction Ni(NO3)2 +# Enthalpy of formation: -469.137 kJ/mol -analytic -4.2544e+1 -1.0101e-2 1.3496e+3 1.6663e+1 2.2933e+1 # -Range: 0-200 2 H2O + Ni+2 = Ni(OH)2 + 2 H+ -llnl_gamma 3 log_k -19.9902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Ni+2 = Ni(OH)3- + 3 H+ -llnl_gamma 4 log_k -30.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni(OH)3- +# Enthalpy of formation: -0 kcal/mol 2 Ni+2 + H2O = Ni2OH+3 + H+ -llnl_gamma 5 log_k -10.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2OH+3 +# Enthalpy of formation: -0 kcal/mol 4 Ni+2 + 4 H2O = Ni4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -27.6803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol Ni+2 + Br- = NiBr+ -llnl_gamma 4 log_k -0.37 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiBr+ +# Enthalpy of formation: -0 kcal/mol Ni+2 + HAcetate = NiAcetate+ + H+ -llnl_gamma 4 log_k -3.3278 - -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ -# Enthalpy of formation: -131.45 kcal/mol + -delta_H -10.2508 kJ/mol # Calculated enthalpy of reaction NiAcetate+ +# Enthalpy of formation: -131.45 kcal/mol -analytic -3.311e+0 1.6895e-3 -1.0556e+3 2.7168e-2 2.635e+5 # -Range: 0-300 Ni+2 + Cl- = NiCl+ -llnl_gamma 4 log_k -0.9962 - -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ -# Enthalpy of formation: -51.4 kcal/mol + -delta_H 5.99567 kJ/mol # Calculated enthalpy of reaction NiCl+ +# Enthalpy of formation: -51.4 kcal/mol -analytic 9.537e+1 3.8521e-2 -2.1746e+3 -4.0629e+1 -3.3961e+1 # -Range: 0-300 2 HPO4-2 + Ni+2 + H+ = NiHP2O7- + H2O -llnl_gamma 4 log_k 9.268 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiHP2O7- +# Enthalpy of formation: -0 kcal/mol Ni+2 + NO3- = NiNO3+ -llnl_gamma 4 log_k 0.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiNO3+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Ni+2 = NiP2O7-2 + H2O -llnl_gamma 4 log_k 3.1012 - -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 -# Enthalpy of formation: -2342.61 kJ/mol + -delta_H 9.68819 kJ/mol # Calculated enthalpy of reaction NiP2O7-2 +# Enthalpy of formation: -2342.61 kJ/mol -analytic 4.6809e+2 1.0985e-1 -1.431e+4 -1.8173e+2 -2.2344e+2 # -Range: 0-300 SO4-2 + Ni+2 = NiSO4 -llnl_gamma 3 log_k 2.1257 - -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 -# Enthalpy of formation: -229.734 kcal/mol + -delta_H 2.36814 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -229.734 kcal/mol -analytic 6.1187e+1 2.4211e-2 -1.218e+3 -2.513e+1 -2.0705e+1 # -Range: 0-200 SeO4-2 + Ni+2 = NiSeO4 -llnl_gamma 3 log_k 2.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiSeO4 +# Enthalpy of formation: -0 kcal/mol 5 HCO3- + Np+4 = Np(CO3)5-6 + 5 H+ -llnl_gamma 4 log_k -13.344 - -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 -# Enthalpy of formation: -935.22 kcal/mol + -delta_H 92.7067 kJ/mol # Calculated enthalpy of reaction Np(CO3)5-6 +# Enthalpy of formation: -935.22 kcal/mol -analytic 6.3005e+2 2.3388e-1 -1.8328e+4 -2.6334e+2 -2.8618e+2 # -Range: 0-300 2 HPO4-2 + 2 H+ + Np+3 = Np(H2PO4)2+ -llnl_gamma 4 log_k 3.7 - -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ -# Enthalpy of formation: -743.981 kcal/mol + -delta_H -1.55258 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)2+ +# Enthalpy of formation: -743.981 kcal/mol -analytic 7.8161e+2 2.8446e-1 -1.233e+4 -3.3194e+2 -2.1056e+2 # -Range: 25-150 3 HPO4-2 + 3 H+ + Np+3 = Np(H2PO4)3 -llnl_gamma 3 log_k 5.6 - -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 -# Enthalpy of formation: -1057.65 kcal/mol + -delta_H -21.8575 kJ/mol # Calculated enthalpy of reaction Np(H2PO4)3 +# Enthalpy of formation: -1057.65 kcal/mol -analytic 1.515e+3 4.4939e-1 -3.2766e+4 -6.1975e+2 -5.5934e+2 # -Range: 25-150 2 HPO4-2 + Np+4 = Np(HPO4)2 -llnl_gamma 3 log_k 23.7 - -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 -# Enthalpy of formation: -758.94 kcal/mol + -delta_H -35.24 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -758.94 kcal/mol -analytic 4.7722e+2 2.1099e-1 -4.7296e+3 -2.0229e+2 -8.0831e+1 # -Range: 25-150 3 HPO4-2 + Np+4 = Np(HPO4)3-2 -llnl_gamma 4 log_k 33.4 - -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 -# Enthalpy of formation: -1070.07 kcal/mol + -delta_H -44.9093 kJ/mol # Calculated enthalpy of reaction Np(HPO4)3-2 +# Enthalpy of formation: -1070.07 kcal/mol -analytic -1.5951e+3 -3.6579e-1 5.1343e+4 6.3262e+2 8.7619e+2 # -Range: 25-150 4 HPO4-2 + Np+4 = Np(HPO4)4-4 -llnl_gamma 4 log_k 43.2 - -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 -# Enthalpy of formation: -1384.18 kcal/mol + -delta_H -67.0803 kJ/mol # Calculated enthalpy of reaction Np(HPO4)4-4 +# Enthalpy of formation: -1384.18 kcal/mol -analytic 5.8359e+3 1.5194e+0 -1.6349e+5 -2.3025e+3 -2.7903e+3 # -Range: 25-150 5 HPO4-2 + Np+4 = Np(HPO4)5-6 -llnl_gamma 4 log_k 52 - -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 -# Enthalpy of formation: -1696.93 kcal/mol + -delta_H -83.5401 kJ/mol # Calculated enthalpy of reaction Np(HPO4)5-6 +# Enthalpy of formation: -1696.93 kcal/mol -analytic -1.8082e+3 -2.0018e-1 7.5155e+4 6.74e+2 1.2824e+3 # -Range: 25-150 2 H2O + Np+4 = Np(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -2.8 - -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 -# Enthalpy of formation: -251.102 kcal/mol + -delta_H 77.0669 kJ/mol # Calculated enthalpy of reaction Np(OH)2+2 +# Enthalpy of formation: -251.102 kcal/mol -analytic 2.9299e+3 6.5812e-1 -9.5085e+4 -1.1356e+3 -1.6227e+3 # -Range: 25-150 3 H2O + Np+4 = Np(OH)3+ + 3 H+ -llnl_gamma 4 log_k -5.8 - -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ -# Enthalpy of formation: -314.048 kcal/mol + -delta_H 99.5392 kJ/mol # Calculated enthalpy of reaction Np(OH)3+ +# Enthalpy of formation: -314.048 kcal/mol -analytic -4.7723e+3 -1.181e+0 1.3545e+5 1.885e+3 2.3117e+3 # -Range: 25-150 4 H2O + Np+4 = Np(OH)4 + 4 H+ -llnl_gamma 3 log_k -9.6 - -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 -# Enthalpy of formation: -379.964 kcal/mol + -delta_H 109.585 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -379.964 kcal/mol -analytic -5.5904e+3 -1.3639e+0 1.6112e+5 2.2013e+3 2.7498e+3 # -Range: 25-150 2 SO4-2 + Np+4 = Np(SO4)2 -llnl_gamma 3 log_k 9.9 - -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 -# Enthalpy of formation: -558.126 kcal/mol + -delta_H 40.005 kJ/mol # Calculated enthalpy of reaction Np(SO4)2 +# Enthalpy of formation: -558.126 kcal/mol -analytic -9.0765e+2 -1.8494e-1 2.7951e+4 3.5521e+2 4.7702e+2 # -Range: 25-150 Np+4 + Cl- = NpCl+3 -llnl_gamma 5 log_k 0.2 - -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 -# Enthalpy of formation: -167.951 kcal/mol + -delta_H 20.3737 kJ/mol # Calculated enthalpy of reaction NpCl+3 +# Enthalpy of formation: -167.951 kcal/mol -analytic 8.3169e+2 2.6267e-1 -2.1618e+4 -3.3838e+2 -3.6898e+2 # -Range: 25-150 2 Cl- + Np+4 = NpCl2+2 -llnl_gamma 4.5 log_k -0.1 - -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 -# Enthalpy of formation: -190.147 kcal/mol + -delta_H 94.5853 kJ/mol # Calculated enthalpy of reaction NpCl2+2 +# Enthalpy of formation: -190.147 kcal/mol -analytic -1.5751e+3 -3.8759e-1 4.2054e+4 6.2619e+2 7.1777e+2 # -Range: 25-150 Np+4 + F- = NpF+3 -llnl_gamma 5 log_k 8.7 - -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 -# Enthalpy of formation: -213.859 kcal/mol + -delta_H -3.43746 kJ/mol # Calculated enthalpy of reaction NpF+3 +# Enthalpy of formation: -213.859 kcal/mol -analytic 2.7613e+0 1.3498e-3 -1.6411e+3 2.9074e+0 3.4192e+5 # -Range: 25-150 2 F- + Np+4 = NpF2+2 -llnl_gamma 4.5 log_k 15.4 - -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 -# Enthalpy of formation: -291.746 kcal/mol + -delta_H 6.03094 kJ/mol # Calculated enthalpy of reaction NpF2+2 +# Enthalpy of formation: -291.746 kcal/mol -analytic -2.6793e+2 -4.2056e-2 9.7952e+3 1.0629e+2 1.6715e+2 # -Range: 25-150 Np+3 + HPO4-2 + H+ = NpH2PO4+2 -llnl_gamma 4.5 log_k 2.4 - -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 -# Enthalpy of formation: -433.34 kcal/mol + -delta_H 6.0874 kJ/mol # Calculated enthalpy of reaction NpH2PO4+2 +# Enthalpy of formation: -433.34 kcal/mol -analytic 6.0731e+3 1.4733e+0 -1.7919e+5 -2.388e+3 -3.0582e+3 # -Range: 25-150 Np+4 + HPO4-2 = NpHPO4+2 -llnl_gamma 4.5 log_k 12.9 - -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 -# Enthalpy of formation: -439.899 kcal/mol + -delta_H 7.54554 kJ/mol # Calculated enthalpy of reaction NpHPO4+2 +# Enthalpy of formation: -439.899 kcal/mol -analytic -7.2792e+3 -1.7476e+0 2.177e+5 2.8624e+3 3.7154e+3 # -Range: 25-150 2 HCO3- + NpO2+2 = NpO2(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -6.6576 - -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 -# Enthalpy of formation: -521.77 kcal/mol + -delta_H 57.2588 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-2 +# Enthalpy of formation: -521.77 kcal/mol -analytic 2.6597e+2 7.585e-2 -9.9987e+3 -1.0576e+2 -1.561e+2 # -Range: 0-300 2 HCO3- + NpO2+ = NpO2(CO3)2-3 + 2 H+ -llnl_gamma 4 log_k -13.6576 - -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 -# Enthalpy of formation: -549.642 kcal/mol + -delta_H 58.1553 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)2-3 +# Enthalpy of formation: -549.642 kcal/mol -analytic 2.6012e+2 7.3174e-2 -1.025e+4 -1.0556e+2 -1.6002e+2 # -Range: 0-300 3 HCO3- + NpO2+ = NpO2(CO3)3-5 + 3 H+ -llnl_gamma 4 log_k -22.4864 - -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 -# Enthalpy of formation: -711.667 kcal/mol + -delta_H 70.176 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-5 +# Enthalpy of formation: -711.667 kcal/mol -analytic 3.7433e+2 1.2938e-1 -1.2791e+4 -1.5861e+2 -1.997e+2 # -Range: 0-300 3 HCO3- + NpO2+2 = NpO2(CO3)3-4 + 3 H+ -llnl_gamma 4 log_k -10.5864 - -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 -# Enthalpy of formation: -699.601 kcal/mol + -delta_H 3.14711 kJ/mol # Calculated enthalpy of reaction NpO2(CO3)3-4 +# Enthalpy of formation: -699.601 kcal/mol -analytic 3.7956e+2 1.1163e-1 -1.0607e+4 -1.5674e+2 -1.6562e+2 # -Range: 0-300 NpO2+ + HCO3- = NpO2CO3- + H+ -llnl_gamma 4 log_k -5.7288 - -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- -# Enthalpy of formation: -382.113 kcal/mol + -delta_H 69.1634 kJ/mol # Calculated enthalpy of reaction NpO2CO3- +# Enthalpy of formation: -382.113 kcal/mol -analytic 1.4634e+2 2.6576e-2 -8.2036e+3 -5.3534e+1 -1.2805e+2 # -Range: 0-300 NpO2+ + Cl- = NpO2Cl -llnl_gamma 3 log_k -0.4 - -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl -# Enthalpy of formation: -269.986 kcal/mol + -delta_H 15.4492 kJ/mol # Calculated enthalpy of reaction NpO2Cl +# Enthalpy of formation: -269.986 kcal/mol -analytic 4.5109e+2 9.0437e-2 -1.5453e+4 -1.7241e+2 -2.6371e+2 # -Range: 25-150 NpO2+2 + Cl- = NpO2Cl+ -llnl_gamma 4 log_k -0.2 - -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ -# Enthalpy of formation: -242.814 kcal/mol + -delta_H 11.6239 kJ/mol # Calculated enthalpy of reaction NpO2Cl+ +# Enthalpy of formation: -242.814 kcal/mol -analytic -1.2276e+3 -2.5435e-1 3.8507e+4 4.7447e+2 6.5715e+2 # -Range: 25-150 NpO2+ + F- = NpO2F -llnl_gamma 3 log_k 1 - -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F -# Enthalpy of formation: -305.709 kcal/mol + -delta_H 34.2521 kJ/mol # Calculated enthalpy of reaction NpO2F +# Enthalpy of formation: -305.709 kcal/mol -analytic -1.9364e+2 -4.4083e-2 4.5602e+3 7.7791e+1 7.784e+1 # -Range: 25-150 NpO2+2 + F- = NpO2F+ -llnl_gamma 4 log_k 4.6 - -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ -# Enthalpy of formation: -285.598 kcal/mol + -delta_H 0.883568 kJ/mol # Calculated enthalpy of reaction NpO2F+ +# Enthalpy of formation: -285.598 kcal/mol -analytic 9.632e+2 2.4799e-1 -2.7614e+4 -3.7985e+2 -4.7128e+2 # -Range: 25-150 2 F- + NpO2+2 = NpO2F2 -llnl_gamma 3 log_k 7.8 - -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 -# Enthalpy of formation: -365.337 kcal/mol + -delta_H 2.60319 kJ/mol # Calculated enthalpy of reaction NpO2F2 +# Enthalpy of formation: -365.337 kcal/mol -analytic 1.9648e+2 6.4083e-2 -4.5601e+3 -7.779e+1 -7.784e+1 # -Range: 25-150 NpO2+ + HPO4-2 + H+ = NpO2H2PO4 -llnl_gamma 3 log_k 0.6 - -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 -# Enthalpy of formation: -538.087 kcal/mol + -delta_H 18.717 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4 +# Enthalpy of formation: -538.087 kcal/mol -analytic 1.089e+3 2.7738e-1 -3.0654e+4 -4.3171e+2 -5.2317e+2 # -Range: 25-150 NpO2+2 + HPO4-2 + H+ = NpO2H2PO4+ -llnl_gamma 4 log_k 2.3 - -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ -# Enthalpy of formation: -512.249 kcal/mol + -delta_H 9.31014 kJ/mol # Calculated enthalpy of reaction NpO2H2PO4+ +# Enthalpy of formation: -512.249 kcal/mol -analytic -5.6996e+3 -1.4008e+0 1.6898e+5 2.2441e+3 2.8838e+3 # -Range: 25-150 NpO2+2 + HPO4-2 = NpO2HPO4 -llnl_gamma 3 log_k 8.2 - -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 -# Enthalpy of formation: -516.022 kcal/mol + -delta_H -6.47609 kJ/mol # Calculated enthalpy of reaction NpO2HPO4 +# Enthalpy of formation: -516.022 kcal/mol -analytic 4.8515e+3 1.2189e+0 -1.4069e+5 -1.9135e+3 -2.4011e+3 # -Range: 25-150 NpO2+ + HPO4-2 = NpO2HPO4- -llnl_gamma 4 log_k 3.5 - -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- -# Enthalpy of formation: -530.642 kcal/mol + -delta_H 49.8668 kJ/mol # Calculated enthalpy of reaction NpO2HPO4- +# Enthalpy of formation: -530.642 kcal/mol -analytic -4.1705e+3 -9.9302e-1 1.2287e+5 1.6399e+3 2.0969e+3 # -Range: 25-150 NpO2+ + H2O = NpO2OH + H+ -llnl_gamma 3 log_k -8.9 - -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH -# Enthalpy of formation: -291.635 kcal/mol + -delta_H 43.6285 kJ/mol # Calculated enthalpy of reaction NpO2OH +# Enthalpy of formation: -291.635 kcal/mol -analytic -4.571e+2 -1.2286e-1 1.064e+4 1.8151e+2 1.8163e+2 # -Range: 25-150 NpO2+2 + H2O = NpO2OH+ + H+ -llnl_gamma 4 log_k -5.2 - -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ -# Enthalpy of formation: -263.608 kcal/mol + -delta_H 43.3805 kJ/mol # Calculated enthalpy of reaction NpO2OH+ +# Enthalpy of formation: -263.608 kcal/mol -analytic 1.7485e+2 4.0017e-2 -7.5154e+3 -6.7399e+1 -1.2823e+2 # -Range: 25-150 SO4-2 + NpO2+2 = NpO2SO4 -llnl_gamma 3 log_k 3.3 - -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 -# Enthalpy of formation: -418.308 kcal/mol + -delta_H 19.8789 kJ/mol # Calculated enthalpy of reaction NpO2SO4 +# Enthalpy of formation: -418.308 kcal/mol -analytic -1.5624e+2 7.3296e-3 6.7555e+3 5.4435e+1 1.1527e+2 # -Range: 25-150 SO4-2 + NpO2+ = NpO2SO4- -llnl_gamma 4 log_k 0.4 - -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- -# Enthalpy of formation: -446.571 kcal/mol + -delta_H 19.1395 kJ/mol # Calculated enthalpy of reaction NpO2SO4- +# Enthalpy of formation: -446.571 kcal/mol -analytic -3.1804e+2 -9.3472e-2 7.6002e+3 1.2965e+2 1.2973e+2 # -Range: 25-150 Np+3 + H2O = NpOH+2 + H+ -llnl_gamma 4.5 log_k -7 - -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 -# Enthalpy of formation: -182.322 kcal/mol + -delta_H 50.1031 kJ/mol # Calculated enthalpy of reaction NpOH+2 +# Enthalpy of formation: -182.322 kcal/mol -analytic 1.4062e+2 3.2671e-2 -6.7555e+3 -5.4435e+1 -1.1526e+2 # -Range: 25-150 Np+4 + H2O = NpOH+3 + H+ -llnl_gamma 5 log_k -1 - -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 -# Enthalpy of formation: -189.013 kcal/mol + -delta_H 51.0089 kJ/mol # Calculated enthalpy of reaction NpOH+3 +# Enthalpy of formation: -189.013 kcal/mol -analytic -1.8373e+2 -5.2443e-2 2.7025e+3 7.6503e+1 4.6154e+1 # -Range: 25-150 SO4-2 + Np+4 = NpSO4+2 -llnl_gamma 4.5 log_k 5.5 - -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 -# Enthalpy of formation: -345.331 kcal/mol + -delta_H 20.7377 kJ/mol # Calculated enthalpy of reaction NpSO4+2 +# Enthalpy of formation: -345.331 kcal/mol -analytic 3.9477e+2 1.1981e-1 -1.0978e+4 -1.5687e+2 -1.8736e+2 # -Range: 25-150 H2O = OH- + H+ -llnl_gamma 3.5 log_k -13.9951 - -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- -# Enthalpy of formation: -54.977 kcal/mol + -delta_H 55.8146 kJ/mol # Calculated enthalpy of reaction OH- +# Enthalpy of formation: -54.977 kcal/mol -analytic -6.7506e+1 -3.0619e-2 -1.9901e+3 2.8004e+1 -3.1033e+1 # -Range: 0-300 2 HPO4-2 = P2O7-4 + H2O -llnl_gamma 4 log_k -3.7463 - -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 -# Enthalpy of formation: -2271.1 kJ/mol + -delta_H 27.2256 kJ/mol # Calculated enthalpy of reaction P2O7-4 +# Enthalpy of formation: -2271.1 kJ/mol -analytic 4.0885e+2 1.3243e-1 -1.1373e+4 -1.6727e+2 -1.7758e+2 # -Range: 0-300 3 H+ + HPO4-2 = PH4+ + 2 O2 -llnl_gamma 4 log_k -212.7409 - -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PH4+ +# Enthalpy of formation: -0 kcal/mol HPO4-2 + H+ + F- = PO3F-2 + H2O -llnl_gamma 4 log_k 7.1993 - -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PO3F-2 +# Enthalpy of formation: -0 kcal/mol HPO4-2 = PO4-3 + H+ -llnl_gamma 4 log_k -12.3218 - -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 -# Enthalpy of formation: -305.3 kcal/mol + -delta_H 14.7068 kJ/mol # Calculated enthalpy of reaction PO4-3 +# Enthalpy of formation: -305.3 kcal/mol -analytic -7.617e+1 -3.3574e-2 1.3405e+2 2.9658e+1 2.114e+0 # -Range: 0-300 2 BrO3- + Pb+2 = Pb(BrO3)2 -llnl_gamma 3 log_k 5.1939 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(BrO3)2 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Pb+2 = Pb(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -6.1133 - -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2 -# Enthalpy of formation: -229.46 kcal/mol + -delta_H 10.5437 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)2 +# Enthalpy of formation: -229.46 kcal/mol -analytic -1.7315e+1 -1.0618e-3 -3.6365e+3 6.9263e+0 5.8659e+5 # -Range: 0-300 3 HAcetate + Pb+2 = Pb(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -8.972 - -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3- -# Enthalpy of formation: -348.76 kcal/mol + -delta_H -2.84512 kJ/mol # Calculated enthalpy of reaction Pb(Acetate)3- +# Enthalpy of formation: -348.76 kcal/mol -analytic 1.2417e+1 -3.1481e-3 -9.4152e+3 -1.6846e+0 1.3623e+6 # -Range: 0-300 2 HCO3- + Pb+2 = Pb(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -11.2576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(CO3)2-2 +# Enthalpy of formation: -0 kcal/mol 2 ClO3- + Pb+2 = Pb(ClO3)2 -llnl_gamma 3 log_k -0.5133 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(ClO3)2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Pb+2 = Pb(OH)2 + 2 H+ -llnl_gamma 3 log_k -17.0902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Pb+2 = Pb(OH)3- + 3 H+ -llnl_gamma 4 log_k -28.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(OH)3- +# Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + Pb+2 = Pb(Thiocyanate)2 -llnl_gamma 3 log_k 1.2455 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol 2 Pb+2 + H2O = Pb2OH+3 + H+ -llnl_gamma 5 log_k -6.3951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2OH+3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 3 Pb+2 = Pb3(OH)4+2 + 4 H+ -llnl_gamma 4.5 log_k -23.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(OH)4+2 +# Enthalpy of formation: -0 kcal/mol 4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+ -llnl_gamma 5.5 log_k -20.8803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4(OH)4+4 +# Enthalpy of formation: -0 kcal/mol 8 H2O + 6 Pb+2 = Pb6(OH)8+4 + 8 H+ -llnl_gamma 5.5 log_k -43.5606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb6(OH)8+4 +# Enthalpy of formation: -0 kcal/mol Pb+2 + Br- = PbBr+ -llnl_gamma 4 log_k 1.1831 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr+ +# Enthalpy of formation: -0 kcal/mol 2 Br- + Pb+2 = PbBr2 -llnl_gamma 3 log_k 1.5062 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr2 +# Enthalpy of formation: -0 kcal/mol 3 Br- + Pb+2 = PbBr3- -llnl_gamma 4 log_k 1.2336 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBr3- +# Enthalpy of formation: -0 kcal/mol Pb+2 + BrO3- = PbBrO3+ -llnl_gamma 4 log_k 1.9373 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrO3+ +# Enthalpy of formation: -0 kcal/mol Pb+2 + HAcetate = PbAcetate+ + H+ -llnl_gamma 4 log_k -2.3603 - -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+ -# Enthalpy of formation: -115.88 kcal/mol + -delta_H -2.33147e-15 kJ/mol # Calculated enthalpy of reaction PbAcetate+ +# Enthalpy of formation: -115.88 kcal/mol -analytic -2.6822e+1 1.0992e-3 7.3688e+2 8.4407e+0 7.0266e+4 # -Range: 0-300 Pb+2 + HCO3- = PbCO3 + H+ -llnl_gamma 3 log_k -3.7488 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbCO3 +# Enthalpy of formation: -0 kcal/mol Pb+2 + Cl- = PbCl+ -llnl_gamma 4 log_k 1.4374 - -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ -# Enthalpy of formation: -38.63 kcal/mol + -delta_H 4.53127 kJ/mol # Calculated enthalpy of reaction PbCl+ +# Enthalpy of formation: -38.63 kcal/mol -analytic 1.1948e+2 4.3527e-2 -2.7666e+3 -4.919e+1 -4.3206e+1 # -Range: 0-300 2 Cl- + Pb+2 = PbCl2 -llnl_gamma 3 log_k 2.0026 - -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 -# Enthalpy of formation: -77.7 kcal/mol + -delta_H 8.14206 kJ/mol # Calculated enthalpy of reaction PbCl2 +# Enthalpy of formation: -77.7 kcal/mol -analytic 2.2537e+2 7.7574e-2 -5.5112e+3 -9.2131e+1 -8.6064e+1 # -Range: 0-300 3 Cl- + Pb+2 = PbCl3- -llnl_gamma 4 log_k 1.6881 - -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- -# Enthalpy of formation: -117.7 kcal/mol + -delta_H 7.86174 kJ/mol # Calculated enthalpy of reaction PbCl3- +# Enthalpy of formation: -117.7 kcal/mol -analytic 2.5254e+2 8.9159e-2 -6.0116e+3 -1.0395e+2 -9.388e+1 # -Range: 0-300 4 Cl- + Pb+2 = PbCl4-2 -llnl_gamma 4 log_k 1.4909 - -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 -# Enthalpy of formation: -161.23 kcal/mol + -delta_H -7.18811 kJ/mol # Calculated enthalpy of reaction PbCl4-2 +# Enthalpy of formation: -161.23 kcal/mol -analytic 1.4048e+2 7.6332e-2 -1.1507e+3 -6.3786e+1 -1.7997e+1 # -Range: 0-300 Pb+2 + ClO3- = PbClO3+ -llnl_gamma 4 log_k -0.2208 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbClO3+ +# Enthalpy of formation: -0 kcal/mol Pb+2 + F- = PbF+ -llnl_gamma 4 log_k 0.8284 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF+ +# Enthalpy of formation: -0 kcal/mol 2 F- + Pb+2 = PbF2 -llnl_gamma 3 log_k 1.6132 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbF2 +# Enthalpy of formation: -0 kcal/mol Pb+2 + HPO4-2 + H+ = PbH2PO4+ -llnl_gamma 4 log_k 1.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbH2PO4+ +# Enthalpy of formation: -0 kcal/mol Pb+2 + HPO4-2 = PbHPO4 -llnl_gamma 3 log_k 3.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: -0 kcal/mol Pb+2 + I- = PbI+ -llnl_gamma 4 log_k 1.9597 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI+ +# Enthalpy of formation: -0 kcal/mol 2 I- + Pb+2 = PbI2 -llnl_gamma 3 log_k 2.7615 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI2 +# Enthalpy of formation: -0 kcal/mol 3 I- + Pb+2 = PbI3- -llnl_gamma 4 log_k 3.3355 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI3- +# Enthalpy of formation: -0 kcal/mol 4 I- + Pb+2 = PbI4-2 -llnl_gamma 4 log_k 4.0672 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbI4-2 +# Enthalpy of formation: -0 kcal/mol Pb+2 + NO3- = PbNO3+ -llnl_gamma 4 log_k 1.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbNO3+ +# Enthalpy of formation: -0 kcal/mol Pb+2 + H2O = PbOH+ + H+ -llnl_gamma 4 log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pb+2 = PbP2O7-2 + H2O -llnl_gamma 4 log_k 7.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbP2O7-2 +# Enthalpy of formation: -0 kcal/mol Thiocyanate- + Pb+2 = PbThiocyanate+ -llnl_gamma 4 log_k 0.9827 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbThiocyanate+ +# Enthalpy of formation: -0 kcal/mol Pd+2 + Cl- = PdCl+ -llnl_gamma 4 log_k 6.0993 - -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ -# Enthalpy of formation: -5.5 kcal/mol + -delta_H -31.995 kJ/mol # Calculated enthalpy of reaction PdCl+ +# Enthalpy of formation: -5.5 kcal/mol -analytic 7.2852e+1 3.6886e-2 7.3102e+2 -3.2402e+1 1.1385e+1 # -Range: 0-300 2 Cl- + Pd+2 = PdCl2 -llnl_gamma 3 log_k 10.7327 - -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 -# Enthalpy of formation: -53.6 kcal/mol + -delta_H -66.1658 kJ/mol # Calculated enthalpy of reaction PdCl2 +# Enthalpy of formation: -53.6 kcal/mol -analytic 1.6849e+2 7.9321e-2 8.2874e+2 -7.4416e+1 1.2882e+1 # -Range: 0-300 3 Cl- + Pd+2 = PdCl3- -llnl_gamma 4 log_k 13.0937 - -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- -# Enthalpy of formation: -102 kcal/mol + -delta_H -101.592 kJ/mol # Calculated enthalpy of reaction PdCl3- +# Enthalpy of formation: -102 kcal/mol -analytic 4.5978e+1 6.2999e-2 6.9333e+3 -3.0257e+1 1.0817e+2 # -Range: 0-300 4 Cl- + Pd+2 = PdCl4-2 -llnl_gamma 4 log_k 15.1615 - -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 -# Enthalpy of formation: -154 kcal/mol + -delta_H -152.08 kJ/mol # Calculated enthalpy of reaction PdCl4-2 +# Enthalpy of formation: -154 kcal/mol -analytic -3.2209e+1 5.3432e-2 1.218e+4 -3.7814e+0 1.9006e+2 # -Range: 0-300 Pd+2 + H2O = PdO + 2 H+ -llnl_gamma 3 log_k -2.19 - -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO -# Enthalpy of formation: -24.7 kcal/mol + -delta_H 6.43081 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -24.7 kcal/mol -analytic 1.3587e+2 2.9292e-2 -4.6645e+3 -5.2997e+1 -7.2825e+1 # -Range: 0-300 Pd+2 + H2O = PdOH+ + H+ -llnl_gamma 4 log_k -1.0905 - -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ -# Enthalpy of formation: -27 kcal/mol + -delta_H -3.19239 kJ/mol # Calculated enthalpy of reaction PdOH+ +# Enthalpy of formation: -27 kcal/mol -analytic 1.4291e+1 5.8382e-3 -1.9881e+2 -6.6475e+0 -3.1065e+0 # -Range: 0-300 2 HCO3- + Pm+3 = Pm(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.9576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pm+3 = Pm(HPO4)2- -llnl_gamma 4 log_k 9.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 H2O + Pm+3 = Pm(OH)2+ + 2 H+ -llnl_gamma 4 log_k -16.7902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Pm+3 = Pm(OH)3 + 3 H+ -llnl_gamma 3 log_k -26.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pm+3 = Pm(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -4.6837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Pm+3 = Pm(SO4)2- -llnl_gamma 4 log_k 5.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(SO4)2- +# Enthalpy of formation: -0 kcal/mol Pm+3 + HCO3- = PmCO3+ + H+ -llnl_gamma 4 log_k -2.6288 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCO3+ +# Enthalpy of formation: -0 kcal/mol Pm+3 + Cl- = PmCl+2 -llnl_gamma 4.5 log_k 0.34 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmCl+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + F- = PmF+2 -llnl_gamma 4.5 log_k 3.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + HPO4-2 + H+ = PmH2PO4+2 -llnl_gamma 4.5 log_k 9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmH2PO4+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + HCO3- = PmHCO3+2 -llnl_gamma 4.5 log_k 2.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHCO3+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + HPO4-2 = PmHPO4+ -llnl_gamma 4 log_k 5.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmHPO4+ +# Enthalpy of formation: -0 kcal/mol Pm+3 + NO3- = PmNO3+2 -llnl_gamma 4.5 log_k 1.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmNO3+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + H2O = PmOH+2 + H+ -llnl_gamma 4.5 log_k -7.9951 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmOH+2 +# Enthalpy of formation: -0 kcal/mol Pm+3 + HPO4-2 = PmPO4 + H+ -llnl_gamma 3 log_k -0.3718 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Pm+3 = PmSO4+ -llnl_gamma 4 log_k 3.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmSO4+ +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Pr+3 = Pr(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.8525 - -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+ -# Enthalpy of formation: -406.71 kcal/mol + -delta_H -23.8906 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)2+ +# Enthalpy of formation: -406.71 kcal/mol -analytic -1.6464e+1 6.2989e-4 -4.4771e+2 3.6947e+0 3.3816e+5 # -Range: 0-300 3 HAcetate + Pr+3 = Pr(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.2023 - -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3 -# Enthalpy of formation: -526.75 kcal/mol + -delta_H -40.3756 kJ/mol # Calculated enthalpy of reaction Pr(Acetate)3 +# Enthalpy of formation: -526.75 kcal/mol -analytic -1.2007e+1 4.9332e-4 0e+0 0e+0 3.2789e+5 # -Range: 0-300 2 HCO3- + Pr+3 = Pr(CO3)2- + 2 H+ -llnl_gamma 4 log_k -8.1076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pr+3 = Pr(HPO4)2- -llnl_gamma 4 log_k 8.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Pr+3 = Pr(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -5.5637 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Pr+3 = Pr(SO4)2- -llnl_gamma 4 log_k 4.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(SO4)2- +# Enthalpy of formation: -0 kcal/mol Pr+3 + HAcetate = PrAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.0451 - -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 -# Enthalpy of formation: -287.88 kcal/mol + -delta_H -12.4683 kJ/mol # Calculated enthalpy of reaction PrAcetate+2 +# Enthalpy of formation: -287.88 kcal/mol -analytic -8.5624e+0 9.3878e-4 -5.7551e+2 2.2087e+0 2.4126e+5 # -Range: 0-300 Pr+3 + HCO3- = PrCO3+ + H+ -llnl_gamma 4 log_k -2.7722 - -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ -# Enthalpy of formation: -311.6 kcal/mol + -delta_H 92.458 kJ/mol # Calculated enthalpy of reaction PrCO3+ +# Enthalpy of formation: -311.6 kcal/mol -analytic 2.2079e+2 5.2156e-2 -6.5821e+3 -8.7701e+1 -1.0277e+2 # -Range: 0-300 Pr+3 + Cl- = PrCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 -# Enthalpy of formation: -205.3 kcal/mol + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction PrCl+2 +# Enthalpy of formation: -205.3 kcal/mol -analytic 7.5152e+1 3.7446e-2 -1.6661e+3 -3.249e+1 -2.602e+1 # -Range: 0-300 2 Cl- + Pr+3 = PrCl2+ -llnl_gamma 4 log_k 0.0308 - -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ -# Enthalpy of formation: -243.8 kcal/mol + -delta_H 20.3593 kJ/mol # Calculated enthalpy of reaction PrCl2+ +# Enthalpy of formation: -243.8 kcal/mol -analytic 2.2848e+2 8.125e-2 -6.0401e+3 -9.3909e+1 -9.4318e+1 # -Range: 0-300 3 Cl- + Pr+3 = PrCl3 -llnl_gamma 3 log_k -0.3203 - -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 -# Enthalpy of formation: -285.2 kcal/mol + -delta_H 14.2214 kJ/mol # Calculated enthalpy of reaction PrCl3 +# Enthalpy of formation: -285.2 kcal/mol -analytic 4.5016e+2 1.3095e-1 -1.2588e+4 -1.8075e+2 -1.9656e+2 # -Range: 0-300 4 Cl- + Pr+3 = PrCl4- -llnl_gamma 4 log_k -0.7447 - -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- -# Enthalpy of formation: -329.5 kcal/mol + -delta_H -4.05011 kJ/mol # Calculated enthalpy of reaction PrCl4- +# Enthalpy of formation: -329.5 kcal/mol -analytic 5.4245e+2 1.3647e-1 -1.5564e+4 -2.1485e+2 -2.4302e+2 # -Range: 0-300 Pr+3 + F- = PrF+2 -llnl_gamma 4.5 log_k 4.2221 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 -# Enthalpy of formation: -243.4 kcal/mol + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction PrF+2 +# Enthalpy of formation: -243.4 kcal/mol -analytic 9.5146e+1 4.1115e-2 -2.5463e+3 -3.8236e+1 -3.976e+1 # -Range: 0-300 2 F- + Pr+3 = PrF2+ -llnl_gamma 4 log_k 7.3447 - -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ -# Enthalpy of formation: -325.6 kcal/mol + -delta_H 14.644 kJ/mol # Calculated enthalpy of reaction PrF2+ +# Enthalpy of formation: -325.6 kcal/mol -analytic 2.4997e+2 8.5251e-2 -6.1908e+3 -9.9912e+1 -9.6675e+1 # -Range: 0-300 3 F- + Pr+3 = PrF3 -llnl_gamma 3 log_k 9.661 - -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 -# Enthalpy of formation: -410.8 kcal/mol + -delta_H -6.4852 kJ/mol # Calculated enthalpy of reaction PrF3 +# Enthalpy of formation: -410.8 kcal/mol -analytic 4.7885e+2 1.3764e-1 -1.208e+4 -1.898e+2 -1.8864e+2 # -Range: 0-300 4 F- + Pr+3 = PrF4- -llnl_gamma 4 log_k 11.5375 - -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- -# Enthalpy of formation: -500.7 kcal/mol + -delta_H -47.2792 kJ/mol # Calculated enthalpy of reaction PrF4- +# Enthalpy of formation: -500.7 kcal/mol -analytic 5.5774e+2 1.4067e-1 -1.3523e+4 -2.1933e+2 -2.1118e+2 # -Range: 0-300 Pr+3 + HPO4-2 + H+ = PrH2PO4+2 -llnl_gamma 4.5 log_k 9.595 - -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 -# Enthalpy of formation: -481.5 kcal/mol + -delta_H -16.2548 kJ/mol # Calculated enthalpy of reaction PrH2PO4+2 +# Enthalpy of formation: -481.5 kcal/mol -analytic 1.0501e+2 6.3059e-2 3.8161e+2 -4.6656e+1 5.9234e+0 # -Range: 0-300 Pr+3 + HCO3- = PrHCO3+2 -llnl_gamma 4.5 log_k 1.919 - -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 -# Enthalpy of formation: -336.8 kcal/mol + -delta_H -12.9788 kJ/mol # Calculated enthalpy of reaction PrHCO3+2 +# Enthalpy of formation: -336.8 kcal/mol -analytic 2.201e+1 2.8541e-2 1.4574e+3 -1.3522e+1 2.2734e+1 # -Range: 0-300 Pr+3 + HPO4-2 = PrHPO4+ -llnl_gamma 4 log_k 5.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PrHPO4+ +# Enthalpy of formation: -0 kcal/mol Pr+3 + NO3- = PrNO3+2 -llnl_gamma 4.5 log_k 0.6546 - -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 -# Enthalpy of formation: -224.9 kcal/mol + -delta_H -27.9115 kJ/mol # Calculated enthalpy of reaction PrNO3+2 +# Enthalpy of formation: -224.9 kcal/mol -analytic 1.4297e+1 2.5214e-2 2.1756e+3 -1.149e+1 3.3943e+1 # -Range: 0-300 Pr+3 + H2O = PrO+ + 2 H+ -llnl_gamma 4 log_k -17.29 - -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ -# Enthalpy of formation: -209 kcal/mol + -delta_H 117.642 kJ/mol # Calculated enthalpy of reaction PrO+ +# Enthalpy of formation: -209 kcal/mol -analytic 1.7927e+2 2.9467e-2 -1.3815e+4 -6.4259e+1 -2.1562e+2 # -Range: 0-300 2 H2O + Pr+3 = PrO2- + 4 H+ -llnl_gamma 4 log_k -37.5852 - -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- -# Enthalpy of formation: -233.4 kcal/mol + -delta_H 301.39 kJ/mol # Calculated enthalpy of reaction PrO2- +# Enthalpy of formation: -233.4 kcal/mol -analytic -4.448e+1 -1.6327e-2 -7.9031e+3 1.9348e+1 -8.544e+5 # -Range: 0-300 2 H2O + Pr+3 = PrO2H + 3 H+ -llnl_gamma 3 log_k -26.5901 - -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H -# Enthalpy of formation: -250.1 kcal/mol + -delta_H 231.517 kJ/mol # Calculated enthalpy of reaction PrO2H +# Enthalpy of formation: -250.1 kcal/mol -analytic 3.393e+2 4.4894e-2 -2.3769e+4 -1.2106e+2 -3.7099e+2 # -Range: 0-300 Pr+3 + H2O = PrOH+2 + H+ -llnl_gamma 4.5 log_k -8.274 - -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 -# Enthalpy of formation: -217.7 kcal/mol + -delta_H 81.2407 kJ/mol # Calculated enthalpy of reaction PrOH+2 +# Enthalpy of formation: -217.7 kcal/mol -analytic 5.6599e+1 1.1073e-2 -5.9197e+3 -1.9525e+1 -9.2388e+1 # -Range: 0-300 Pr+3 + HPO4-2 = PrPO4 + H+ -llnl_gamma 3 log_k -0.7218 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Pr+3 = PrSO4+ -llnl_gamma 4 log_k -3.687 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ -# Enthalpy of formation: -381.5 kcal/mol + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction PrSO4+ +# Enthalpy of formation: -381.5 kcal/mol -analytic 2.9156e+2 8.4671e-2 -1.0638e+4 -1.1509e+2 -1.6608e+2 # -Range: 0-300 2 HPO4-2 + Pu+4 = Pu(HPO4)2 -llnl_gamma 3 log_k 23.8483 - -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 -# Enthalpy of formation: -3094.13 kJ/mol + -delta_H 25.9279 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3094.13 kJ/mol -analytic 9.2387e+2 3.2577e-1 -2.0881e+4 -3.7466e+2 -3.5492e+2 # -Range: 0-200 3 HPO4-2 + Pu+4 = Pu(HPO4)3-2 -llnl_gamma 4 log_k 33.4599 - -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 -# Enthalpy of formation: -4418.63 kJ/mol + -delta_H -6.49412 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)3-2 +# Enthalpy of formation: -4418.63 kJ/mol -analytic 6.4515e+2 2.3011e-1 -1.2752e+4 -2.5761e+2 -1.9917e+2 # -Range: 0-300 4 HPO4-2 + Pu+4 = Pu(HPO4)4-4 -llnl_gamma 4 log_k 43.2467 - -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 -# Enthalpy of formation: -5781.7 kJ/mol + -delta_H -77.4832 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)4-4 +# Enthalpy of formation: -5781.7 kJ/mol -analytic 8.5301e+2 3.073e-1 -1.3644e+4 -3.4573e+2 -2.1316e+2 # -Range: 0-300 2 H2O + Pu+4 = Pu(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -2.3235 - -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 -# Enthalpy of formation: -1033.22 kJ/mol + -delta_H 74.3477 kJ/mol # Calculated enthalpy of reaction Pu(OH)2+2 +# Enthalpy of formation: -1033.22 kJ/mol -analytic 7.5979e+1 6.8394e-3 -6.371e+3 -2.3833e+1 -9.9435e+1 # -Range: 0-300 3 H2O + Pu+4 = Pu(OH)3+ + 3 H+ -llnl_gamma 4 log_k -5.281 - -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ -# Enthalpy of formation: -1296.83 kJ/mol + -delta_H 96.578 kJ/mol # Calculated enthalpy of reaction Pu(OH)3+ +# Enthalpy of formation: -1296.83 kJ/mol -analytic 1.0874e+2 1.4199e-2 -8.4954e+3 -3.6278e+1 -1.3259e+2 # -Range: 0-300 4 H2O + Pu+4 = Pu(OH)4 + 4 H+ -llnl_gamma 3 log_k -9.5174 - -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 -# Enthalpy of formation: -1570.13 kJ/mol + -delta_H 109.113 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1570.13 kJ/mol -analytic 2.7913e+2 1.0252e-1 -1.1289e+4 -1.1369e+2 -1.9181e+2 # -Range: 0-200 2 SO4-2 + Pu+4 = Pu(SO4)2 -llnl_gamma 3 log_k 10.2456 - -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 -# Enthalpy of formation: -2314.08 kJ/mol + -delta_H 41.0122 kJ/mol # Calculated enthalpy of reaction Pu(SO4)2 +# Enthalpy of formation: -2314.08 kJ/mol -analytic 5.3705e+2 1.9308e-1 -1.3213e+4 -2.1824e+2 -2.2457e+2 # -Range: 0-200 2 SO4-2 + Pu+3 = Pu(SO4)2- -llnl_gamma 4 log_k 6.32 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pu(SO4)2- +# Enthalpy of formation: -0 kcal/mol Pu+4 + F- = PuF+3 -llnl_gamma 5 log_k 8.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF+3 +# Enthalpy of formation: -0 kcal/mol 2 F- + Pu+4 = PuF2+2 -llnl_gamma 4.5 log_k 15.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF2+2 +# Enthalpy of formation: -0 kcal/mol 3 F- + Pu+4 = PuF3+ -llnl_gamma 4 log_k 5.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF3+ +# Enthalpy of formation: -0 kcal/mol 4 F- + Pu+4 = PuF4 -llnl_gamma 3 log_k 4.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PuF4 +# Enthalpy of formation: -0 kcal/mol Pu+3 + HPO4-2 + H+ = PuH2PO4+2 -llnl_gamma 4.5 log_k 9.6817 - -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 -# Enthalpy of formation: -1855.04 kJ/mol + -delta_H 28.597 kJ/mol # Calculated enthalpy of reaction PuH2PO4+2 +# Enthalpy of formation: -1855.04 kJ/mol -analytic 2.1595e+2 6.4502e-2 -6.4723e+3 -8.2341e+1 -1.0106e+2 # -Range: 0-300 Pu+4 + HPO4-2 = PuHPO4+2 -llnl_gamma 4.5 log_k 13.0103 - -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 -# Enthalpy of formation: -1787.67 kJ/mol + -delta_H 40.306 kJ/mol # Calculated enthalpy of reaction PuHPO4+2 +# Enthalpy of formation: -1787.67 kJ/mol -analytic 2.2662e+2 7.1073e-2 -6.9134e+3 -8.5504e+1 -1.0794e+2 # -Range: 0-300 2 HCO3- + PuO2+2 = PuO2(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -5.7428 - -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 -# Enthalpy of formation: -2149.11 kJ/mol + -delta_H 52.3345 kJ/mol # Calculated enthalpy of reaction PuO2(CO3)2-2 +# Enthalpy of formation: -2149.11 kJ/mol -analytic 2.6589e+2 7.6132e-2 -9.7187e+3 -1.0577e+2 -1.5173e+2 # -Range: 0-300 PuO2+2 + Cl- = PuO2Cl+ -llnl_gamma 4 log_k -0.2084 - -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ -# Enthalpy of formation: -977.045 kJ/mol + -delta_H 11.6127 kJ/mol # Calculated enthalpy of reaction PuO2Cl+ +# Enthalpy of formation: -977.045 kJ/mol -analytic 9.8385e+1 3.8617e-2 -2.521e+3 -4.1075e+1 -3.9367e+1 # -Range: 0-300 PuO2+2 + F- = PuO2F+ -llnl_gamma 4 log_k 5.6674 - -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ -# Enthalpy of formation: -1162.13 kJ/mol + -delta_H -5.2094 kJ/mol # Calculated enthalpy of reaction PuO2F+ +# Enthalpy of formation: -1162.13 kJ/mol -analytic 1.1412e+2 4.1224e-2 -2.0503e+3 -4.6009e+1 -3.2027e+1 # -Range: 0-300 2 F- + PuO2+2 = PuO2F2 -llnl_gamma 3 log_k 10.9669 - -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 -# Enthalpy of formation: -1507.75 kJ/mol + -delta_H -15.4738 kJ/mol # Calculated enthalpy of reaction PuO2F2 +# Enthalpy of formation: -1507.75 kJ/mol -analytic 2.5502e+2 9.1597e-2 -4.4557e+3 -1.0362e+2 -7.5752e+1 # -Range: 0-200 3 F- + PuO2+2 = PuO2F3- -llnl_gamma 4 log_k 15.916 - -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- -# Enthalpy of formation: -1857.02 kJ/mol + -delta_H -29.4032 kJ/mol # Calculated enthalpy of reaction PuO2F3- +# Enthalpy of formation: -1857.02 kJ/mol -analytic 3.6102e+2 8.6364e-2 -8.7129e+3 -1.3805e+2 -1.3606e+2 # -Range: 0-300 4 F- + PuO2+2 = PuO2F4-2 -llnl_gamma 4 log_k 18.7628 - -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 -# Enthalpy of formation: -2202.95 kJ/mol + -delta_H -39.9786 kJ/mol # Calculated enthalpy of reaction PuO2F4-2 +# Enthalpy of formation: -2202.95 kJ/mol -analytic 4.6913e+2 1.3649e-1 -9.8336e+3 -1.851e+2 -1.5358e+2 # -Range: 0-300 PuO2+2 + HPO4-2 + H+ = PuO2H2PO4+ -llnl_gamma 4 log_k 11.2059 - -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ -# Enthalpy of formation: -2120.3 kJ/mol + -delta_H -6.63904 kJ/mol # Calculated enthalpy of reaction PuO2H2PO4+ +# Enthalpy of formation: -2120.3 kJ/mol -analytic 2.1053e+2 6.8671e-2 -4.339e+3 -8.293e+1 -6.7768e+1 # -Range: 0-300 PuO2+ + H2O = PuO2OH + H+ -llnl_gamma 3 log_k -9.6674 - -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH -# Enthalpy of formation: -1130.85 kJ/mol + -delta_H 69.1763 kJ/mol # Calculated enthalpy of reaction PuO2OH +# Enthalpy of formation: -1130.85 kJ/mol -analytic 7.108e+1 2.6141e-2 -5.0337e+3 -2.8956e+1 -8.5504e+1 # -Range: 0-200 PuO2+2 + H2O = PuO2OH+ + H+ -llnl_gamma 4 log_k -5.6379 - -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ -# Enthalpy of formation: -1062.13 kJ/mol + -delta_H 45.2823 kJ/mol # Calculated enthalpy of reaction PuO2OH+ +# Enthalpy of formation: -1062.13 kJ/mol -analytic -3.9012e+0 1.1645e-3 -1.1299e+3 1.3419e+0 -1.4364e+5 # -Range: 0-300 SO4-2 + PuO2+2 = PuO2SO4 -llnl_gamma 3 log_k 3.2658 - -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 -# Enthalpy of formation: -1711.11 kJ/mol + -delta_H 20.0746 kJ/mol # Calculated enthalpy of reaction PuO2SO4 +# Enthalpy of formation: -1711.11 kJ/mol -analytic 2.0363e+2 7.3903e-2 -5.194e+3 -8.2833e+1 -8.8273e+1 # -Range: 0-200 Pu+3 + H2O = PuOH+2 + H+ -llnl_gamma 4.5 log_k -7.968 - -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 -# Enthalpy of formation: -823.876 kJ/mol + -delta_H 53.5143 kJ/mol # Calculated enthalpy of reaction PuOH+2 +# Enthalpy of formation: -823.876 kJ/mol -analytic 3.0065e+0 3.0278e-3 -1.9675e+3 -1.61e+0 -1.1524e+5 # -Range: 0-300 Pu+4 + H2O = PuOH+3 + H+ -llnl_gamma 5 log_k -0.5048 - -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 -# Enthalpy of formation: -773.549 kJ/mol + -delta_H 48.1823 kJ/mol # Calculated enthalpy of reaction PuOH+3 +# Enthalpy of formation: -773.549 kJ/mol -analytic 4.1056e+1 1.1119e-3 -3.9252e+3 -1.1609e+1 -6.126e+1 # -Range: 0-300 SO4-2 + Pu+3 = PuSO4+ -llnl_gamma 4 log_k 3.4935 - -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ -# Enthalpy of formation: -1486.55 kJ/mol + -delta_H 14.6006 kJ/mol # Calculated enthalpy of reaction PuSO4+ +# Enthalpy of formation: -1486.55 kJ/mol -analytic 1.9194e+2 7.7154e-2 -4.2751e+3 -7.9646e+1 -6.6765e+1 # -Range: 0-300 SO4-2 + Pu+4 = PuSO4+2 -llnl_gamma 4.5 log_k 5.771 - -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 -# Enthalpy of formation: -1433.16 kJ/mol + -delta_H 12.3336 kJ/mol # Calculated enthalpy of reaction PuSO4+2 +# Enthalpy of formation: -1433.16 kJ/mol -analytic 1.9418e+2 7.5477e-2 -4.2767e+3 -7.9425e+1 -6.6792e+1 # -Range: 0-300 2 HAcetate + Ra+2 = Ra(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.9018 - -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2 -# Enthalpy of formation: -353.26 kcal/mol + -delta_H 21.0874 kJ/mol # Calculated enthalpy of reaction Ra(Acetate)2 +# Enthalpy of formation: -353.26 kcal/mol -analytic 2.2767e+1 3.1254e-3 -6.4558e+3 -7.2253e+0 7.0689e+5 # -Range: 0-300 Ra+2 + HAcetate = RaAcetate+ + H+ -llnl_gamma 4 log_k -3.709 - -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+ -# Enthalpy of formation: -239.38 kcal/mol + -delta_H 11.7989 kJ/mol # Calculated enthalpy of reaction RaAcetate+ +# Enthalpy of formation: -239.38 kcal/mol -analytic -1.8268e+1 2.9956e-3 1.9313e+1 5.2767e+0 4.9771e+4 # -Range: 0-300 2 HAcetate + Rb+ = Rb(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -9.7636 - -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2- -# Enthalpy of formation: -292.49 kcal/mol + -delta_H -1.12968 kJ/mol # Calculated enthalpy of reaction Rb(Acetate)2- +# Enthalpy of formation: -292.49 kcal/mol -analytic -1.9198e+2 -4.2101e-2 5.5792e+3 7.1152e+1 8.7114e+1 # -Range: 0-300 Rb+ + Br- = RbBr -llnl_gamma 3 log_k -1.2168 - -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr -# Enthalpy of formation: -85.73 kcal/mol + -delta_H 13.9327 kJ/mol # Calculated enthalpy of reaction RbBr +# Enthalpy of formation: -85.73 kcal/mol -analytic 1.2054e+2 3.3825e-2 -3.95e+3 -4.792e+1 -6.1671e+1 # -Range: 0-300 Rb+ + HAcetate = RbAcetate + H+ -llnl_gamma 3 log_k -4.7279 - -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate -# Enthalpy of formation: -174.95 kcal/mol + -delta_H 4.89528 kJ/mol # Calculated enthalpy of reaction RbAcetate +# Enthalpy of formation: -174.95 kcal/mol -analytic 1.5661e+1 -2.423e-3 -2.528e+3 -5.4433e+0 2.0344e+5 # -Range: 0-300 Rb+ + Cl- = RbCl -llnl_gamma 3 log_k -0.9595 - -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl -# Enthalpy of formation: -96.8 kcal/mol + -delta_H 13.1922 kJ/mol # Calculated enthalpy of reaction RbCl +# Enthalpy of formation: -96.8 kcal/mol -analytic 1.2689e+2 3.5557e-2 -4.0822e+3 -5.0412e+1 -6.3736e+1 # -Range: 0-300 Rb+ + F- = RbF -llnl_gamma 3 log_k 0.9602 - -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF -# Enthalpy of formation: -139.71 kcal/mol + -delta_H 1.92464 kJ/mol # Calculated enthalpy of reaction RbF +# Enthalpy of formation: -139.71 kcal/mol -analytic 1.3893e+2 3.8188e-2 -3.8677e+3 -5.5109e+1 -6.0393e+1 # -Range: 0-300 Rb+ + I- = RbI -llnl_gamma 3 log_k -0.8136 - -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI -# Enthalpy of formation: -71.92 kcal/mol + -delta_H 7.1128 kJ/mol # Calculated enthalpy of reaction RbI +# Enthalpy of formation: -71.92 kcal/mol -analytic 1.1486e+2 3.3121e-2 -3.4217e+3 -4.6096e+1 -5.3426e+1 # -Range: 0-300 2 Cl- + Ru+3 = Ru(Cl)2+ -llnl_gamma 4 log_k 3.7527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)2+ +# Enthalpy of formation: -0 kcal/mol 3 Cl- + Ru+3 = Ru(Cl)3 -llnl_gamma 3 log_k 4.2976 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(Cl)3 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Ru+3 = Ru(OH)2+ + 2 H+ -llnl_gamma 4 log_k -3.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2+ +# Enthalpy of formation: -0 kcal/mol Ru(OH)2+2 + Cl- = Ru(OH)2Cl+ -llnl_gamma 4 log_k 1.3858 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl+ +# Enthalpy of formation: -0 kcal/mol 2 Cl- + Ru(OH)2+2 = Ru(OH)2Cl2 -llnl_gamma 3 log_k 1.8081 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl2 +# Enthalpy of formation: -0 kcal/mol 3 Cl- + Ru(OH)2+2 = Ru(OH)2Cl3- -llnl_gamma 4 log_k 1.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl3- +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Ru(OH)2+2 = Ru(OH)2Cl4-2 -llnl_gamma 4 log_k 2.7052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2Cl4-2 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4 -llnl_gamma 3 log_k 1.7941 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)2SO4 +# Enthalpy of formation: -0 kcal/mol #3.0000 H2O + 1.0000 Ru++ + 0.5000 O2 = Ru(OH)4 +2.0000 H+ # Ru(OH)2++ +1.0000 H2O +0.5000 O2 = 4.0000 H+ + 1.0000 RuO4-- log_k -25.2470 @@ -7367,99 +7367,99 @@ SO4-2 + Ru(OH)2+2 = Ru(OH)2SO4 2 H2O + Ru(OH)2+2 = Ru(OH)4 + 2 H+ -llnl_gamma 3 # log_k +18.0322 - log_k -7.0538 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 -# Enthalpy of formation: -0 kcal/mol + log_k -7.0538 + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)4 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Ru+3 = Ru(SO4)2- -llnl_gamma 4 log_k 3.0627 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(SO4)2- +# Enthalpy of formation: -0 kcal/mol 4 Ru(OH)2+2 + 4 H2O = Ru4(OH)12+4 + 4 H+ -llnl_gamma 5.5 log_k 7.196 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru4(OH)12+4 +# Enthalpy of formation: -0 kcal/mol Ru+2 + Cl- = RuCl+ -llnl_gamma 4 log_k -0.4887 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+ +# Enthalpy of formation: -0 kcal/mol Ru+3 + Cl- = RuCl+2 -llnl_gamma 4.5 log_k 2.1742 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl+2 +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Ru+3 = RuCl4- -llnl_gamma 4 log_k 4.1418 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl4- +# Enthalpy of formation: -0 kcal/mol 5 Cl- + Ru+3 = RuCl5-2 -llnl_gamma 4 log_k 3.8457 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl5-2 +# Enthalpy of formation: -0 kcal/mol 6 Cl- + Ru+3 = RuCl6-3 -llnl_gamma 4 log_k 3.4446 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl6-3 +# Enthalpy of formation: -0 kcal/mol Ru+3 + H2O = RuOH+2 + H+ -llnl_gamma 4.5 log_k -2.2392 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuOH+2 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ru+2 = RuSO4 -llnl_gamma 3 log_k 2.3547 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4 +# Enthalpy of formation: -0 kcal/mol SO4-2 + Ru+3 = RuSO4+ -llnl_gamma 4 log_k 1.9518 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSO4+ +# Enthalpy of formation: -0 kcal/mol HS- = S-2 + H+ -llnl_gamma 5 log_k -12.9351 - -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 -# Enthalpy of formation: 32.928 kJ/mol + -delta_H 49.0364 kJ/mol # Calculated enthalpy of reaction S-2 +# Enthalpy of formation: 32.928 kJ/mol -analytic 9.7756e+1 3.2913e-2 -5.0784e+3 -4.1812e+1 -7.9273e+1 # -Range: 0-300 2 H+ + 2 SO3-2 = S2O5-2 + H2O -llnl_gamma 4 log_k 9.5934 - -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction S2O5-2 +# Enthalpy of formation: -0 kcal/mol -analytic 0.12262E+3 0.62883E-1 -0.18005E+4 -0.50798E+2 -0.28132E+2 # -Range: 0-300 2 H+ + SO3-2 = SO2 + H2O -llnl_gamma 3 log_k 9.0656 - -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 -# Enthalpy of formation: -77.194 kcal/mol + -delta_H 26.7316 kJ/mol # Calculated enthalpy of reaction SO2 +# Enthalpy of formation: -77.194 kcal/mol -analytic 9.4048e+1 6.2127e-2 -1.1072e+3 -4.031e+1 -1.7305e+1 # -Range: 0-300 Sb(OH)3 + H+ = Sb(OH)2+ + H2O -llnl_gamma 4 log_k 1.49 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2+ +# Enthalpy of formation: -0 kcal/mol -analytic -4.9192e+0 -1.6439e-4 1.4777e+3 6.0724e-1 2.3059e+1 # -Range: 0-300 @@ -7467,8 +7467,8 @@ Sb(OH)3 + H+ = Sb(OH)2+ + H2O Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O -llnl_gamma 3 log_k 7.17 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)2F +# Enthalpy of formation: -0 kcal/mol -analytic -1.6961e+2 5.7364e-2 2.7207e+4 3.7969e+1 -2.2834e+6 # -Range: 0-300 @@ -7476,8 +7476,8 @@ Sb(OH)3 + H+ + F- = Sb(OH)2F + H2O Sb(OH)3 + H2O = Sb(OH)4- + H+ -llnl_gamma 4 log_k -11.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)4- +# Enthalpy of formation: -0 kcal/mol -analytic 4.9839e+1 -6.7112e-3 -4.8976e+3 -1.7138e+1 -8.3725e+4 # -Range: 0-300 @@ -7485,8 +7485,8 @@ Sb(OH)3 + H2O = Sb(OH)4- + H+ 4 HS- + 2 Sb(OH)3 + 2 H+ = Sb2S4-2 + 6 H2O -llnl_gamma 4 log_k 39.11 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2S4-2 +# Enthalpy of formation: -0 kcal/mol -analytic 1.7631e+2 8.3686e-2 9.7091e+3 -7.8605e+1 1.5145e+2 # -Range: 0-300 @@ -7494,295 +7494,295 @@ Sb(OH)3 + H2O = Sb(OH)4- + H+ 4 Cl- + 3 H+ + Sb(OH)3 = SbCl4- + 3 H2O -llnl_gamma 4 log_k 3.072 - -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SbCl4- +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Sc+3 = Sc(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -3.7237 - -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+ -# Enthalpy of formation: -389.32 kcal/mol + -delta_H -43.1789 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)2+ +# Enthalpy of formation: -389.32 kcal/mol -analytic -4.1862e+1 -3.9443e-5 2.1444e+2 1.2616e+1 5.5442e+5 # -Range: 0-300 3 HAcetate + Sc+3 = Sc(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -6.6777 - -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3 -# Enthalpy of formation: -511.84 kcal/mol + -delta_H -70.0402 kJ/mol # Calculated enthalpy of reaction Sc(Acetate)3 +# Enthalpy of formation: -511.84 kcal/mol -analytic -5.2525e+1 1.6181e-3 7.5022e+2 1.3988e+1 7.354e+5 # -Range: 0-300 Sc+3 + HAcetate = ScAcetate+2 + H+ -llnl_gamma 4.5 log_k -1.4294 - -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2 -# Enthalpy of formation: -268.1 kcal/mol + -delta_H -21.7568 kJ/mol # Calculated enthalpy of reaction ScAcetate+2 +# Enthalpy of formation: -268.1 kcal/mol -analytic -2.34e+1 1.3144e-4 1.1125e+2 7.3527e+0 3.0025e+5 # -Range: 0-300 6 F- + 4 H+ + SiO2 = SiF6-2 + 2 H2O -llnl_gamma 4 log_k 26.2749 - -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 -# Enthalpy of formation: -571 kcal/mol + -delta_H -70.9565 kJ/mol # Calculated enthalpy of reaction SiF6-2 +# Enthalpy of formation: -571 kcal/mol -analytic 2.3209e+2 1.0685e-1 5.8428e+2 -9.6798e+1 9.0486e+0 # -Range: 0-300 2 HAcetate + Sm+3 = Sm(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.7132 - -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+ -# Enthalpy of formation: -403.5 kcal/mol + -delta_H -25.5224 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)2+ +# Enthalpy of formation: -403.5 kcal/mol -analytic -1.4192e+1 2.1732e-3 -1.0267e+3 2.9516e+0 4.4389e+5 # -Range: 0-300 3 HAcetate + Sm+3 = Sm(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -7.8798 - -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3 -# Enthalpy of formation: -523.91 kcal/mol + -delta_H -43.5554 kJ/mol # Calculated enthalpy of reaction Sm(Acetate)3 +# Enthalpy of formation: -523.91 kcal/mol -analytic -2.0765e+1 1.1047e-3 -5.1181e+2 3.4797e+0 5.0618e+5 # -Range: 0-300 2 HCO3- + Sm+3 = Sm(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.8576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Sm+3 = Sm(HPO4)2- -llnl_gamma 4 log_k 9.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with SmO2- #4.0000 H2O + 1.0000 Sm+++ = Sm(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -36.8803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Sm+3 = Sm(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -4.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Sm+3 = Sm(SO4)2- -llnl_gamma 4 log_k 5.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(SO4)2- +# Enthalpy of formation: -0 kcal/mol Sm+3 + HAcetate = SmAcetate+2 + H+ -llnl_gamma 4.5 log_k -1.9205 - -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2 -# Enthalpy of formation: -284.55 kcal/mol + -delta_H -13.598 kJ/mol # Calculated enthalpy of reaction SmAcetate+2 +# Enthalpy of formation: -284.55 kcal/mol -analytic -1.1734e+1 1.0889e-3 -5.1061e+2 3.3317e+0 2.6395e+5 # -Range: 0-300 Sm+3 + HCO3- = SmCO3+ + H+ -llnl_gamma 4 log_k -2.479 - -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ -# Enthalpy of formation: -308.8 kcal/mol + -delta_H 89.1108 kJ/mol # Calculated enthalpy of reaction SmCO3+ +# Enthalpy of formation: -308.8 kcal/mol -analytic 2.3486e+2 5.3703e-2 -7.0193e+3 -9.2863e+1 -1.096e+2 # -Range: 0-300 Sm+3 + Cl- = SmCl+2 -llnl_gamma 4.5 log_k 0.3086 - -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 -# Enthalpy of formation: -201.7 kcal/mol + -delta_H 14.3637 kJ/mol # Calculated enthalpy of reaction SmCl+2 +# Enthalpy of formation: -201.7 kcal/mol -analytic 9.4972e+1 3.9428e-2 -2.4198e+3 -3.9718e+1 -3.7787e+1 # -Range: 0-300 2 Cl- + Sm+3 = SmCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ -# Enthalpy of formation: -240.3 kcal/mol + -delta_H 19.9409 kJ/mol # Calculated enthalpy of reaction SmCl2+ +# Enthalpy of formation: -240.3 kcal/mol -analytic 2.5872e+2 8.4154e-2 -7.2061e+3 -1.0493e+2 -1.1252e+2 # -Range: 0-300 3 Cl- + Sm+3 = SmCl3 -llnl_gamma 3 log_k -0.3936 - -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 -# Enthalpy of formation: -281.7 kcal/mol + -delta_H 13.803 kJ/mol # Calculated enthalpy of reaction SmCl3 +# Enthalpy of formation: -281.7 kcal/mol -analytic 4.9535e+2 1.352e-1 -1.4325e+4 -1.972e+2 -2.2367e+2 # -Range: 0-300 4 Cl- + Sm+3 = SmCl4- -llnl_gamma 4 log_k -0.818 - -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- -# Enthalpy of formation: -326.2 kcal/mol + -delta_H -5.30531 kJ/mol # Calculated enthalpy of reaction SmCl4- +# Enthalpy of formation: -326.2 kcal/mol -analytic 6.0562e+2 1.4212e-1 -1.7982e+4 -2.3782e+2 -2.8077e+2 # -Range: 0-300 Sm+3 + F- = SmF+2 -llnl_gamma 4.5 log_k 4.3687 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 -# Enthalpy of formation: -239.9 kcal/mol + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction SmF+2 +# Enthalpy of formation: -239.9 kcal/mol -analytic 1.1514e+2 4.3117e-2 -3.2853e+3 -4.5499e+1 -5.1297e+1 # -Range: 0-300 2 F- + Sm+3 = SmF2+ -llnl_gamma 4 log_k 7.6379 - -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ -# Enthalpy of formation: -322.2 kcal/mol + -delta_H 13.8072 kJ/mol # Calculated enthalpy of reaction SmF2+ +# Enthalpy of formation: -322.2 kcal/mol -analytic 2.803e+2 8.8143e-2 -7.2857e+3 -1.1092e+2 -1.1377e+2 # -Range: 0-300 3 F- + Sm+3 = SmF3 -llnl_gamma 3 log_k 10.0275 - -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 -# Enthalpy of formation: -407.7 kcal/mol + -delta_H -8.5772 kJ/mol # Calculated enthalpy of reaction SmF3 +# Enthalpy of formation: -407.7 kcal/mol -analytic 5.2425e+2 1.4191e-1 -1.3728e+4 -2.0628e+2 -2.1436e+2 # -Range: 0-300 4 F- + Sm+3 = SmF4- -llnl_gamma 4 log_k 11.9773 - -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- -# Enthalpy of formation: -497.7 kcal/mol + -delta_H -49.7896 kJ/mol # Calculated enthalpy of reaction SmF4- +# Enthalpy of formation: -497.7 kcal/mol -analytic 6.2228e+2 1.4659e-1 -1.5887e+4 -2.4275e+2 -2.4809e+2 # -Range: 0-300 Sm+3 + HPO4-2 + H+ = SmH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 -# Enthalpy of formation: -477.8 kcal/mol + -delta_H -15.8364 kJ/mol # Calculated enthalpy of reaction SmH2PO4+2 +# Enthalpy of formation: -477.8 kcal/mol -analytic 1.2451e+2 6.4959e-2 -3.9576e+2 -5.3772e+1 -6.2124e+0 # -Range: 0-300 Sm+3 + HCO3- = SmHCO3+2 -llnl_gamma 4.5 log_k 1.7724 - -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 -# Enthalpy of formation: -327.9 kcal/mol + -delta_H 9.19643 kJ/mol # Calculated enthalpy of reaction SmHCO3+2 +# Enthalpy of formation: -327.9 kcal/mol -analytic 5.552e+1 3.3265e-2 -7.3142e+2 -2.4727e+1 -1.143e+1 # -Range: 0-300 Sm+3 + HPO4-2 = SmHPO4+ -llnl_gamma 4 log_k 5.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SmHPO4+ +# Enthalpy of formation: -0 kcal/mol Sm+3 + NO3- = SmNO3+2 -llnl_gamma 4.5 log_k 0.8012 - -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 -# Enthalpy of formation: -221.6 kcal/mol + -delta_H -29.1667 kJ/mol # Calculated enthalpy of reaction SmNO3+2 +# Enthalpy of formation: -221.6 kcal/mol -analytic 3.3782e+1 2.7125e-2 1.5091e+3 -1.8632e+1 2.3537e+1 # -Range: 0-300 Sm+3 + H2O = SmO+ + 2 H+ -llnl_gamma 4 log_k -16.4837 - -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ -# Enthalpy of formation: -206.5 kcal/mol + -delta_H 113.039 kJ/mol # Calculated enthalpy of reaction SmO+ +# Enthalpy of formation: -206.5 kcal/mol -analytic 1.8554e+2 3.0198e-2 -1.3791e+4 -6.6588e+1 -2.1526e+2 # -Range: 0-300 2 H2O + Sm+3 = SmO2- + 4 H+ -llnl_gamma 4 log_k -35.0197 - -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- -# Enthalpy of formation: -233.5 kcal/mol + -delta_H 285.909 kJ/mol # Calculated enthalpy of reaction SmO2- +# Enthalpy of formation: -233.5 kcal/mol -analytic 1.3508e+1 -8.3384e-3 -1.0325e+4 -1.5506e+0 -6.7392e+5 # -Range: 0-300 2 H2O + Sm+3 = SmO2H + 3 H+ -llnl_gamma 3 log_k -25.9304 - -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H -# Enthalpy of formation: -247.7 kcal/mol + -delta_H 226.497 kJ/mol # Calculated enthalpy of reaction SmO2H +# Enthalpy of formation: -247.7 kcal/mol -analytic 3.6882e+2 5.3761e-2 -2.4317e+4 -1.3305e+2 -3.7956e+2 # -Range: 0-300 Sm+3 + H2O = SmOH+2 + H+ -llnl_gamma 4.5 log_k -7.9808 - -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 -# Enthalpy of formation: -214.6 kcal/mol + -delta_H 79.1487 kJ/mol # Calculated enthalpy of reaction SmOH+2 +# Enthalpy of formation: -214.6 kcal/mol -analytic 6.3793e+1 1.1977e-2 -6.0852e+3 -2.2198e+1 -9.4972e+1 # -Range: 0-300 Sm+3 + HPO4-2 = SmPO4 + H+ -llnl_gamma 3 log_k -0.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4 +# Enthalpy of formation: -0 kcal/mol Sm+3 + SO4-2 = SmSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ -# Enthalpy of formation: -377.8 kcal/mol + -delta_H 20.0832 kJ/mol # Calculated enthalpy of reaction SmSO4+ +# Enthalpy of formation: -377.8 kcal/mol -analytic 3.0597e+2 8.6258e-2 -9.0231e+3 -1.2032e+2 -1.4089e+2 # -Range: 0-300 2 H2O + Sn+2 = Sn(OH)2 + 2 H+ -llnl_gamma 3 log_k -7.9102 - -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 -# Enthalpy of formation: -128.683 kcal/mol + -delta_H 42.0534 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -128.683 kcal/mol -analytic -3.7979e+1 -1.0893e-2 -1.2048e+3 1.51e+1 -2.0445e+1 # -Range: 0-200 2 H2O + Sn+4 = Sn(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -0.1902 - -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 -# Enthalpy of formation: -129.888 kcal/mol + -delta_H -2.02087 kJ/mol # Calculated enthalpy of reaction Sn(OH)2+2 +# Enthalpy of formation: -129.888 kcal/mol -analytic -2.1675e+1 5.9697e-3 3.3953e+3 4.8158e+0 -3.2042e+5 # -Range: 0-300 3 H2O + Sn+4 = Sn(OH)3+ + 3 H+ -llnl_gamma 4 log_k 0.5148 - -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ -# Enthalpy of formation: -199.537 kcal/mol + -delta_H -7.59396 kJ/mol # Calculated enthalpy of reaction Sn(OH)3+ +# Enthalpy of formation: -199.537 kcal/mol -analytic -3.3294e+1 8.858e-3 5.3803e+3 7.4994e+0 -4.8389e+5 # -Range: 0-300 3 H2O + Sn+2 = Sn(OH)3- + 3 H+ -llnl_gamma 4 log_k -17.4052 - -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- -# Enthalpy of formation: -184.417 kcal/mol + -delta_H 94.7007 kJ/mol # Calculated enthalpy of reaction Sn(OH)3- +# Enthalpy of formation: -184.417 kcal/mol -analytic 1.5614e+2 1.9943e-2 -1.07e+4 -5.8031e+1 -1.6701e+2 # -Range: 0-300 4 H2O + Sn+4 = Sn(OH)4 + 4 H+ -llnl_gamma 3 log_k 0.8497 - -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 -# Enthalpy of formation: -268.682 kcal/mol + -delta_H -11.0583 kJ/mol # Calculated enthalpy of reaction Sn(OH)4 +# Enthalpy of formation: -268.682 kcal/mol -analytic -7.9563e+1 -2.2641e-2 2.6682e+3 3.1614e+1 4.5337e+1 # -Range: 0-200 2 SO4-2 + Sn+4 = Sn(SO4)2 -llnl_gamma 3 log_k -0.8072 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -0 kcal/mol Sn+2 + Cl- = SnCl+ -llnl_gamma 4 log_k 1.05 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl+ +# Enthalpy of formation: -0 kcal/mol -analytic 3.0558e+2 8.2458e-2 -8.9329e+3 -1.2088e+2 -1.3948e+2 # -Range: 0-300 @@ -7790,8 +7790,8 @@ Sn+2 + Cl- = SnCl+ 2 Cl- + Sn+2 = SnCl2 -llnl_gamma 3 log_k 1.71 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl2 +# Enthalpy of formation: -0 kcal/mol -analytic 3.66e+2 1.0753e-1 -1.0006e+4 -1.466e+2 -1.5624e+2 # -Range: 0-300 @@ -7799,8 +7799,8 @@ Sn+2 + Cl- = SnCl+ 3 Cl- + Sn+2 = SnCl3- -llnl_gamma 4 log_k 1.69 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnCl3- +# Enthalpy of formation: -0 kcal/mol -analytic 3.6019e+2 1.0602e-1 -1.0337e+4 -1.4363e+2 -1.6141e+2 # -Range: 0-300 @@ -7808,8 +7808,8 @@ Sn+2 + Cl- = SnCl+ Sn+2 + F- = SnF+ -llnl_gamma 4 log_k 4.08 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF+ +# Enthalpy of formation: -0 kcal/mol -analytic 3.002e+2 7.5485e-2 -8.4231e+3 -1.1734e+2 -1.3152e+2 # -Range: 0-300 @@ -7817,8 +7817,8 @@ Sn+2 + F- = SnF+ 2 F- + Sn+2 = SnF2 -llnl_gamma 3 log_k 6.68 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF2 +# Enthalpy of formation: -0 kcal/mol -analytic 4.1241e+2 1.0988e-1 -1.1151e+4 -1.6207e+2 -1.7413e+2 # -Range: 0-300 @@ -7826,8 +7826,8 @@ Sn+2 + F- = SnF+ 3 F- + Sn+2 = SnF3- -llnl_gamma 4 log_k 9.46 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnF3- +# Enthalpy of formation: -0 kcal/mol -analytic 4.1793e+2 1.0898e-1 -1.1402e+4 -1.6273e+2 -1.7803e+2 # -Range: 0-300 @@ -7835,1892 +7835,1892 @@ Sn+2 + F- = SnF+ Sn+2 + H2O = SnOH+ + H+ -llnl_gamma 4 log_k -3.9851 - -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ -# Enthalpy of formation: -65.349 kcal/mol + -delta_H 21.2045 kJ/mol # Calculated enthalpy of reaction SnOH+ +# Enthalpy of formation: -65.349 kcal/mol -analytic 7.7253e+1 1.9149e-2 -3.3745e+3 -3.056e+1 -5.2679e+1 # -Range: 0-300 Sn+4 + H2O = SnOH+3 + H+ -llnl_gamma 5 log_k 0.6049 - -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 -# Enthalpy of formation: -62.284 kcal/mol + -delta_H -5.00406 kJ/mol # Calculated enthalpy of reaction SnOH+3 +# Enthalpy of formation: -62.284 kcal/mol -analytic -1.1548e+1 2.8878e-3 1.9476e+3 2.6622e+0 -1.6274e+5 # -Range: 0-300 Sn+4 + SO4-2 = SnSO4+2 -llnl_gamma 4.5 log_k -3.1094 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSO4+2 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Sr+2 = Sr(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -7.8212 - -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2 -# Enthalpy of formation: -363.74 kcal/mol + -delta_H 0.54392 kJ/mol # Calculated enthalpy of reaction Sr(Acetate)2 +# Enthalpy of formation: -363.74 kcal/mol -analytic 1.2965e+1 4.7082e-3 -5.2538e+3 -5.2337e+0 7.4721e+5 # -Range: 0-300 Sr+2 + HAcetate = SrAcetate+ + H+ -llnl_gamma 4 log_k -3.6724 - -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+ -# Enthalpy of formation: -247.22 kcal/mol + -delta_H 2.3012 kJ/mol # Calculated enthalpy of reaction SrAcetate+ +# Enthalpy of formation: -247.22 kcal/mol -analytic -1.4301e+1 1.2481e-3 -7.569e+2 4.276e+0 1.98e+5 # -Range: 0-300 Sr+2 + HCO3- = SrCO3 + H+ -llnl_gamma 3 log_k -7.4635 - -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 -# Enthalpy of formation: -288.62 kcal/mol + -delta_H 33.2544 kJ/mol # Calculated enthalpy of reaction SrCO3 +# Enthalpy of formation: -288.62 kcal/mol -analytic 2.2303e+2 5.2582e-2 -8.4861e+3 -8.7975e+1 -1.3248e+2 # -Range: 0-300 Sr+2 + Cl- = SrCl+ -llnl_gamma 4 log_k -0.2485 - -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ -# Enthalpy of formation: -169.79 kcal/mol + -delta_H 7.58559 kJ/mol # Calculated enthalpy of reaction SrCl+ +# Enthalpy of formation: -169.79 kcal/mol -analytic 9.4568e+1 3.9042e-2 -2.1458e+3 -4.0105e+1 -3.3511e+1 # -Range: 0-300 Sr+2 + F- = SrF+ -llnl_gamma 4 log_k 0.1393 - -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ -# Enthalpy of formation: -210.67 kcal/mol + -delta_H 4.8116 kJ/mol # Calculated enthalpy of reaction SrF+ +# Enthalpy of formation: -210.67 kcal/mol -analytic 9.0295e+1 3.7609e-2 -1.9012e+3 -3.8379e+1 -2.9693e+1 # -Range: 0-300 Sr+2 + HPO4-2 + H+ = SrH2PO4+ -llnl_gamma 4 log_k 0.73 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrH2PO4+ +# Enthalpy of formation: -0 kcal/mol Sr+2 + HPO4-2 = SrHPO4 -llnl_gamma 3 log_k 2.06 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrHPO4 +# Enthalpy of formation: -0 kcal/mol Sr+2 + NO3- = SrNO3+ -llnl_gamma 4 log_k 0.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrNO3+ +# Enthalpy of formation: -0 kcal/mol Sr+2 + H2O = SrOH+ + H+ -llnl_gamma 4 log_k -13.29 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Sr+2 = SrP2O7-2 + H2O -llnl_gamma 4 log_k 1.6537 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrP2O7-2 +# Enthalpy of formation: -0 kcal/mol Sr+2 + SO4-2 = SrSO4 -llnl_gamma 3 log_k 2.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSO4 +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Tb+3 = Tb(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9625 - -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+ -# Enthalpy of formation: -405.78 kcal/mol + -delta_H -27.9491 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)2+ +# Enthalpy of formation: -405.78 kcal/mol -analytic -2.391e+1 1.3433e-3 -8.08e+2 6.3895e+0 4.8619e+5 # -Range: 0-300 3 HAcetate + Tb+3 = Tb(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3489 - -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3 -# Enthalpy of formation: -526.47 kcal/mol + -delta_H -47.1537 kJ/mol # Calculated enthalpy of reaction Tb(Acetate)3 +# Enthalpy of formation: -526.47 kcal/mol -analytic -1.0762e+1 4.2361e-3 -1.562e+3 -3.9317e-1 6.5745e+5 # -Range: 0-300 2 HCO3- + Tb+3 = Tb(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.5576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tb+3 = Tb(HPO4)2- -llnl_gamma 4 log_k 9.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tb+3 = Tb(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.6437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Tb+3 = Tb(SO4)2- -llnl_gamma 4 log_k 5 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(SO4)2- +# Enthalpy of formation: -0 kcal/mol Tb+3 + HAcetate = TbAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1037 - -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2 -# Enthalpy of formation: -286.4 kcal/mol + -delta_H -14.2256 kJ/mol # Calculated enthalpy of reaction TbAcetate+2 +# Enthalpy of formation: -286.4 kcal/mol -analytic -1.6817e+1 6.429e-4 -3.4442e+2 5.0994e+0 2.7304e+5 # -Range: 0-300 Tb+3 + HCO3- = TbCO3+ + H+ -llnl_gamma 4 log_k -2.4057 - -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ -# Enthalpy of formation: -310.4 kcal/mol + -delta_H 89.5292 kJ/mol # Calculated enthalpy of reaction TbCO3+ +# Enthalpy of formation: -310.4 kcal/mol -analytic 2.2347e+2 5.4185e-2 -6.4127e+3 -8.9112e+1 -1.0013e+2 # -Range: 0-300 Tb+3 + Cl- = TbCl+2 -llnl_gamma 4.5 log_k 0.2353 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 -# Enthalpy of formation: -203.5 kcal/mol + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction TbCl+2 +# Enthalpy of formation: -203.5 kcal/mol -analytic 7.1095e+1 3.7367e-2 -1.4676e+3 -3.114e+1 -2.2921e+1 # -Range: 0-300 2 Cl- + Tb+3 = TbCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ -# Enthalpy of formation: -242.4 kcal/mol + -delta_H 18.2673 kJ/mol # Calculated enthalpy of reaction TbCl2+ +# Enthalpy of formation: -242.4 kcal/mol -analytic 2.0699e+2 7.9609e-2 -5.0958e+3 -8.6337e+1 -7.9576e+1 # -Range: 0-300 3 Cl- + Tb+3 = TbCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 -# Enthalpy of formation: -284.3 kcal/mol + -delta_H 10.0374 kJ/mol # Calculated enthalpy of reaction TbCl3 +# Enthalpy of formation: -284.3 kcal/mol -analytic 4.0764e+2 1.2809e-1 -1.0704e+4 -1.6583e+2 -1.6715e+2 # -Range: 0-300 4 Cl- + Tb+3 = TbCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- -# Enthalpy of formation: -329.4 kcal/mol + -delta_H -11.5813 kJ/mol # Calculated enthalpy of reaction TbCl4- +# Enthalpy of formation: -329.4 kcal/mol -analytic 4.6247e+2 1.2926e-1 -1.2117e+4 -1.8639e+2 -1.8921e+2 # -Range: 0-300 Tb+3 + F- = TbF+2 -llnl_gamma 4.5 log_k 4.6619 - -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 -# Enthalpy of formation: -241.6 kcal/mol + -delta_H 22.8028 kJ/mol # Calculated enthalpy of reaction TbF+2 +# Enthalpy of formation: -241.6 kcal/mol -analytic 9.2579e+1 4.1327e-2 -2.3647e+3 -3.7293e+1 -3.6927e+1 # -Range: 0-300 2 F- + Tb+3 = TbF2+ -llnl_gamma 4 log_k 8.151 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ -# Enthalpy of formation: -324.3 kcal/mol + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction TbF2+ +# Enthalpy of formation: -324.3 kcal/mol -analytic 2.31e+2 8.4094e-2 -5.2548e+3 -9.3051e+1 -8.2065e+1 # -Range: 0-300 3 F- + Tb+3 = TbF3 -llnl_gamma 3 log_k 10.6872 - -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 -# Enthalpy of formation: -410.2 kcal/mol + -delta_H -11.9244 kJ/mol # Calculated enthalpy of reaction TbF3 +# Enthalpy of formation: -410.2 kcal/mol -analytic 4.373e+2 1.3479e-1 -1.0128e+4 -1.7489e+2 -1.5817e+2 # -Range: 0-300 4 F- + Tb+3 = TbF4- -llnl_gamma 4 log_k 12.7836 - -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- -# Enthalpy of formation: -500.9 kcal/mol + -delta_H -56.0656 kJ/mol # Calculated enthalpy of reaction TbF4- +# Enthalpy of formation: -500.9 kcal/mol -analytic 4.8546e+2 1.3511e-1 -1.0189e+4 -1.9347e+2 -1.5913e+2 # -Range: 0-300 Tb+3 + HPO4-2 + H+ = TbH2PO4+2 -llnl_gamma 4.5 log_k 9.3751 - -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 -# Enthalpy of formation: -479.9 kcal/mol + -delta_H -17.51 kJ/mol # Calculated enthalpy of reaction TbH2PO4+2 +# Enthalpy of formation: -479.9 kcal/mol -analytic 1.0042e+2 6.2886e-2 6.0975e+2 -4.5178e+1 9.4847e+0 # -Range: 0-300 Tb+3 + HCO3- = TbHCO3+2 -llnl_gamma 4.5 log_k 1.6991 - -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 -# Enthalpy of formation: -335.3 kcal/mol + -delta_H -14.6524 kJ/mol # Calculated enthalpy of reaction TbHCO3+2 +# Enthalpy of formation: -335.3 kcal/mol -analytic 1.7376e+1 2.8365e-2 1.6982e+3 -1.2044e+1 2.6494e+1 # -Range: 0-300 Tb+3 + HPO4-2 = TbHPO4+ -llnl_gamma 4 log_k 5.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TbHPO4+ +# Enthalpy of formation: -0 kcal/mol Tb+3 + NO3- = TbNO3+2 -llnl_gamma 4.5 log_k 0.508 - -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 -# Enthalpy of formation: -223.8 kcal/mol + -delta_H -31.2587 kJ/mol # Calculated enthalpy of reaction TbNO3+2 +# Enthalpy of formation: -223.8 kcal/mol -analytic 8.7852e+0 2.4868e-2 2.5553e+3 -9.7944e+0 3.9871e+1 # -Range: 0-300 Tb+3 + H2O = TbO+ + 2 H+ -llnl_gamma 4 log_k -16.1904 - -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ -# Enthalpy of formation: -209 kcal/mol + -delta_H 109.692 kJ/mol # Calculated enthalpy of reaction TbO+ +# Enthalpy of formation: -209 kcal/mol -analytic 1.7975e+2 2.9563e-2 -1.3407e+4 -6.4573e+1 -2.0926e+2 # -Range: 0-300 2 H2O + Tb+3 = TbO2- + 4 H+ -llnl_gamma 4 log_k -34.2134 - -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- -# Enthalpy of formation: -236.9 kcal/mol + -delta_H 278.797 kJ/mol # Calculated enthalpy of reaction TbO2- +# Enthalpy of formation: -236.9 kcal/mol -analytic 1.6924e+2 1.1804e-2 -1.9821e+4 -5.6781e+1 -3.0933e+2 # -Range: 0-300 2 H2O + Tb+3 = TbO2H + 3 H+ -llnl_gamma 3 log_k -25.0508 - -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H -# Enthalpy of formation: -251 kcal/mol + -delta_H 219.802 kJ/mol # Calculated enthalpy of reaction TbO2H +# Enthalpy of formation: -251 kcal/mol -analytic 3.2761e+2 4.5225e-2 -2.2652e+4 -1.1727e+2 -3.5356e+2 # -Range: 0-300 Tb+3 + H2O = TbOH+2 + H+ -llnl_gamma 4.5 log_k -7.8342 - -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 -# Enthalpy of formation: -216.7 kcal/mol + -delta_H 77.4751 kJ/mol # Calculated enthalpy of reaction TbOH+2 +# Enthalpy of formation: -216.7 kcal/mol -analytic 5.9574e+1 1.1625e-2 -5.8143e+3 -2.0759e+1 -9.0744e+1 # -Range: 0-300 Tb+3 + HPO4-2 = TbPO4 + H+ -llnl_gamma 3 log_k 0.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4 +# Enthalpy of formation: -0 kcal/mol Tb+3 + SO4-2 = TbSO4+ -llnl_gamma 4 log_k 3.643 - -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ -# Enthalpy of formation: -379.6 kcal/mol + -delta_H 19.6648 kJ/mol # Calculated enthalpy of reaction TbSO4+ +# Enthalpy of formation: -379.6 kcal/mol -analytic 2.9633e+2 8.5155e-2 -8.6346e+3 -1.1682e+2 -1.3482e+2 # -Range: 0-300 2 H2O + TcO+2 = TcO(OH)2 + 2 H+ -llnl_gamma 3 log_k -3.3221 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO(OH)2 +# Enthalpy of formation: -0 kcal/mol TcO+2 + H2O = TcOOH+ + H+ -llnl_gamma 4 log_k -1.1355 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOOH+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + 2 H+ + Th+4 = Th(H2PO4)2+2 -llnl_gamma 4.5 log_k 23.207 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(H2PO4)2+2 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Th+4 = Th(HPO4)2 -llnl_gamma 3 log_k 22.6939 - -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 -# Enthalpy of formation: -804.691 kcal/mol + -delta_H -13.644 kJ/mol # Calculated enthalpy of reaction Th(HPO4)2 +# Enthalpy of formation: -804.691 kcal/mol -analytic 6.5208e+2 2.3099e-1 -1.299e+4 -2.6457e+2 -2.2082e+2 # -Range: 0-200 3 HPO4-2 + Th+4 = Th(HPO4)3-2 -llnl_gamma 4 log_k 31.1894 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(HPO4)3-2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + Th+4 = Th(OH)2+2 + 2 H+ -llnl_gamma 4.5 log_k -7.1068 - -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 -# Enthalpy of formation: -306.412 kcal/mol + -delta_H 58.668 kJ/mol # Calculated enthalpy of reaction Th(OH)2+2 +# Enthalpy of formation: -306.412 kcal/mol -analytic -1.1274e+1 3.4195e-3 -3.7553e+2 3.1299e+0 -2.9696e+5 # -Range: 0-300 3 H2O + Th+4 = Th(OH)3+ + 3 H+ -llnl_gamma 4 log_k -11.8623 - -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ -# Enthalpy of formation: -368.165 kcal/mol + -delta_H 86.1318 kJ/mol # Calculated enthalpy of reaction Th(OH)3+ +# Enthalpy of formation: -368.165 kcal/mol 4 H2O + Th+4 = Th(OH)4 + 4 H+ -llnl_gamma 3 log_k -16.0315 - -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 -# Enthalpy of formation: -432.209 kcal/mol + -delta_H 104.01 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -432.209 kcal/mol -analytic 2.9534e+1 1.555e-2 -5.668e+3 -1.2598e+1 -9.6262e+1 # -Range: 0-200 2 SO4-2 + Th+4 = Th(SO4)2 -llnl_gamma 3 log_k 9.617 - -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 -# Enthalpy of formation: -610.895 kcal/mol + -delta_H 32.2377 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -610.895 kcal/mol -analytic 4.6425e+2 1.6769e-1 -1.1195e+4 -1.8875e+2 -1.9027e+2 # -Range: 0-200 3 SO4-2 + Th+4 = Th(SO4)3-2 -llnl_gamma 4 log_k 10.4014 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol 4 SO4-2 + Th+4 = Th(SO4)4-4 -llnl_gamma 4 log_k 8.4003 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th(SO4)4-4 +# Enthalpy of formation: -0 kcal/mol 2 Th+4 + 2 H2O = Th2(OH)2+6 + 2 H+ -llnl_gamma 6 log_k -6.4618 - -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 -# Enthalpy of formation: -489.005 kcal/mol + -delta_H 63.7181 kJ/mol # Calculated enthalpy of reaction Th2(OH)2+6 +# Enthalpy of formation: -489.005 kcal/mol -analytic 6.8838e+1 -4.1348e-3 -6.4415e+3 -2.12e+1 -1.0053e+2 # -Range: 0-300 8 H2O + 4 Th+4 = Th4(OH)8+8 + 8 H+ -llnl_gamma 6 log_k -21.7568 - -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 -# Enthalpy of formation: -1223.12 kcal/mol + -delta_H 245.245 kJ/mol # Calculated enthalpy of reaction Th4(OH)8+8 +# Enthalpy of formation: -1223.12 kcal/mol -analytic 2.7826e+2 -2.3504e-3 -2.441e+4 -8.7873e+1 -3.8097e+2 # -Range: 0-300 15 H2O + 6 Th+4 = Th6(OH)15+9 + 15 H+ -llnl_gamma 6 log_k -37.7027 - -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 -# Enthalpy of formation: -2018.03 kcal/mol + -delta_H 458.248 kJ/mol # Calculated enthalpy of reaction Th6(OH)15+9 +# Enthalpy of formation: -2018.03 kcal/mol -analytic 5.2516e+2 3.3015e-3 -4.5237e+4 -1.6654e+2 -7.0603e+2 # -Range: 0-300 Th+4 + Cl- = ThCl+3 -llnl_gamma 5 log_k 0.9536 - -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 -# Enthalpy of formation: -223.718 kcal/mol + -delta_H 0.06276 kJ/mol # Calculated enthalpy of reaction ThCl+3 +# Enthalpy of formation: -223.718 kcal/mol -analytic 9.743e+1 3.9398e-2 -1.8653e+3 -4.1202e+1 -2.9135e+1 # -Range: 0-300 2 Cl- + Th+4 = ThCl2+2 -llnl_gamma 4.5 log_k 0.6758 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl2+2 +# Enthalpy of formation: -0 kcal/mol 3 Cl- + Th+4 = ThCl3+ -llnl_gamma 4 log_k 1.4975 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl3+ +# Enthalpy of formation: -0 kcal/mol 4 Cl- + Th+4 = ThCl4 -llnl_gamma 3 log_k 1.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThCl4 +# Enthalpy of formation: -0 kcal/mol Th+4 + F- = ThF+3 -llnl_gamma 5 log_k 7.8725 - -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 -# Enthalpy of formation: -265.115 kcal/mol + -delta_H -4.87436 kJ/mol # Calculated enthalpy of reaction ThF+3 +# Enthalpy of formation: -265.115 kcal/mol -analytic 1.1679e+2 3.9201e-2 -2.2118e+3 -4.5736e+1 -3.4548e+1 # -Range: 0-300 2 F- + Th+4 = ThF2+2 -llnl_gamma 4.5 log_k 14.0884 - -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 -# Enthalpy of formation: -345.959 kcal/mol + -delta_H -7.77806 kJ/mol # Calculated enthalpy of reaction ThF2+2 +# Enthalpy of formation: -345.959 kcal/mol -analytic 2.32e+2 7.9567e-2 -4.4418e+3 -9.1617e+1 -6.9379e+1 # -Range: 0-300 3 F- + Th+4 = ThF3+ -llnl_gamma 4 log_k 18.7357 - -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ -# Enthalpy of formation: -427.048 kcal/mol + -delta_H -11.7068 kJ/mol # Calculated enthalpy of reaction ThF3+ +# Enthalpy of formation: -427.048 kcal/mol -analytic 3.4511e+2 1.2149e-1 -6.5065e+3 -1.377e+2 -1.0163e+2 # -Range: 0-300 4 F- + Th+4 = ThF4 -llnl_gamma 3 log_k 22.1515 - -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 -# Enthalpy of formation: -507.948 kcal/mol + -delta_H -14.8448 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -507.948 kcal/mol -analytic 6.1206e+2 2.1878e-1 -1.1938e+4 -2.4857e+2 -2.0294e+2 # -Range: 0-200 Th+4 + HPO4-2 + H+ = ThH2PO4+3 -llnl_gamma 5 log_k 11.7061 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH2PO4+3 +# Enthalpy of formation: -0 kcal/mol 2 H+ + Th+4 + HPO4-2 = ThH3PO4+4 -llnl_gamma 5.5 log_k 11.1197 - -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ThH3PO4+4 +# Enthalpy of formation: -0 kcal/mol Th+4 + HPO4-2 = ThHPO4+2 -llnl_gamma 4.5 log_k 10.6799 - -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 -# Enthalpy of formation: -492.59 kcal/mol + -delta_H 0.1046 kJ/mol # Calculated enthalpy of reaction ThHPO4+2 +# Enthalpy of formation: -492.59 kcal/mol Th+4 + H2O = ThOH+3 + H+ -llnl_gamma 5 log_k -3.8871 - -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 -# Enthalpy of formation: -1029.83 kJ/mol + -delta_H 25.0275 kJ/mol # Calculated enthalpy of reaction ThOH+3 +# Enthalpy of formation: -1029.83 kJ/mol -analytic 1.0495e+1 5.1532e-3 -8.6396e+2 -4.842e+0 -9.2609e+4 # -Range: 0-300 Th+4 + SO4-2 = ThSO4+2 -llnl_gamma 4.5 log_k 5.3143 - -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 -# Enthalpy of formation: -397.292 kcal/mol + -delta_H 16.3511 kJ/mol # Calculated enthalpy of reaction ThSO4+2 +# Enthalpy of formation: -397.292 kcal/mol -analytic 1.9443e+2 7.5245e-2 -4.501e+3 -7.9379e+1 -7.0291e+1 # -Range: 0-300 2 HAcetate + Tl+ = Tl(Acetate)2- + 2 H+ -llnl_gamma 4 log_k -10.0129 - -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2- -# Enthalpy of formation: -230.62 kcal/mol + -delta_H 1.2552 kJ/mol # Calculated enthalpy of reaction Tl(Acetate)2- +# Enthalpy of formation: -230.62 kcal/mol -analytic -1.8123e+2 -4.0616e-2 5.0741e+3 6.7216e+1 7.9229e+1 # -Range: 0-300 Tl+ + HAcetate = TlAcetate + H+ -llnl_gamma 3 log_k -4.8672 - -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate -# Enthalpy of formation: -113.35 kcal/mol + -delta_H 6.15048 kJ/mol # Calculated enthalpy of reaction TlAcetate +# Enthalpy of formation: -113.35 kcal/mol -analytic 9.2977e+0 -3.4368e-3 -2.1748e+3 -3.1454e+0 1.7273e+5 # -Range: 0-300 2 HAcetate + Tm+3 = Tm(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9844 - -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+ -# Enthalpy of formation: -408.49 kcal/mol + -delta_H -32.5934 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)2+ +# Enthalpy of formation: -408.49 kcal/mol -analytic -2.8983e+1 2.0256e-3 -1.1525e+3 8.2163e+0 6.182e+5 # -Range: 0-300 3 HAcetate + Tm+3 = Tm(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3783 - -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3 -# Enthalpy of formation: -529.9 kcal/mol + -delta_H -54.8104 kJ/mol # Calculated enthalpy of reaction Tm(Acetate)3 +# Enthalpy of formation: -529.9 kcal/mol -analytic -2.89e+1 4.9633e-3 -1.6574e+3 6.0186e+0 8.6624e+5 # -Range: 0-300 2 HCO3- + Tm+3 = Tm(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.1576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tm+3 = Tm(HPO4)2- -llnl_gamma 4 log_k 10.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Tm+3 = Tm(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.0437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Tm+3 = Tm(SO4)2- -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(SO4)2- +# Enthalpy of formation: -0 kcal/mol Tm+3 + HAcetate = TmAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1184 - -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2 -# Enthalpy of formation: -288.5 kcal/mol + -delta_H -16.3176 kJ/mol # Calculated enthalpy of reaction TmAcetate+2 +# Enthalpy of formation: -288.5 kcal/mol -analytic -1.6068e+1 1.2043e-3 -6.2777e+2 4.8318e+0 3.3363e+5 # -Range: 0-300 Tm+3 + HCO3- = TmCO3+ + H+ -llnl_gamma 4 log_k -2.1125 - -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ -# Enthalpy of formation: -312.7 kcal/mol + -delta_H 86.6004 kJ/mol # Calculated enthalpy of reaction TmCO3+ +# Enthalpy of formation: -312.7 kcal/mol -analytic 2.3889e+2 5.4733e-2 -6.9382e+3 -9.4581e+1 -1.0833e+2 # -Range: 0-300 Tm+3 + Cl- = TmCl+2 -llnl_gamma 4.5 log_k 0.2353 - -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 -# Enthalpy of formation: -205.3 kcal/mol + -delta_H 13.1085 kJ/mol # Calculated enthalpy of reaction TmCl+2 +# Enthalpy of formation: -205.3 kcal/mol -analytic 7.4795e+1 3.7655e-2 -1.5701e+3 -3.2531e+1 -2.4523e+1 # -Range: 0-300 2 Cl- + Tm+3 = TmCl2+ -llnl_gamma 4 log_k -0.0425 - -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ -# Enthalpy of formation: -244.6 kcal/mol + -delta_H 15.7569 kJ/mol # Calculated enthalpy of reaction TmCl2+ +# Enthalpy of formation: -244.6 kcal/mol -analytic 2.0352e+2 7.9173e-2 -4.8574e+3 -8.5202e+1 -7.5855e+1 # -Range: 0-300 3 Cl- + Tm+3 = TmCl3 -llnl_gamma 3 log_k -0.4669 - -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 -# Enthalpy of formation: -287 kcal/mol + -delta_H 5.43502 kJ/mol # Calculated enthalpy of reaction TmCl3 +# Enthalpy of formation: -287 kcal/mol -analytic 3.9793e+2 1.2777e-1 -1.007e+4 -1.6272e+2 -1.5725e+2 # -Range: 0-300 4 Cl- + Tm+3 = TmCl4- -llnl_gamma 4 log_k -0.8913 - -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- -# Enthalpy of formation: -333.1 kcal/mol + -delta_H -20.3677 kJ/mol # Calculated enthalpy of reaction TmCl4- +# Enthalpy of formation: -333.1 kcal/mol -analytic 4.3574e+2 1.2655e-1 -1.0713e+4 -1.7716e+2 -1.673e+2 # -Range: 0-300 Tm+3 + F- = TmF+2 -llnl_gamma 4.5 log_k 4.8085 - -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 -# Enthalpy of formation: -243 kcal/mol + -delta_H 23.6396 kJ/mol # Calculated enthalpy of reaction TmF+2 +# Enthalpy of formation: -243 kcal/mol -analytic 9.7686e+1 4.189e-2 -2.5909e+3 -3.9059e+1 -4.0457e+1 # -Range: 0-300 2 F- + Tm+3 = TmF2+ -llnl_gamma 4 log_k 8.3709 - -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ -# Enthalpy of formation: -325.8 kcal/mol + -delta_H 12.552 kJ/mol # Calculated enthalpy of reaction TmF2+ +# Enthalpy of formation: -325.8 kcal/mol -analytic 2.2986e+2 8.4119e-2 -5.2144e+3 -9.2558e+1 -8.1433e+1 # -Range: 0-300 3 F- + Tm+3 = TmF3 -llnl_gamma 3 log_k 10.9804 - -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 -# Enthalpy of formation: -412 kcal/mol + -delta_H -12.7612 kJ/mol # Calculated enthalpy of reaction TmF3 +# Enthalpy of formation: -412 kcal/mol -analytic 4.2855e+2 1.3445e-1 -9.7045e+3 -1.7177e+2 -1.5156e+2 # -Range: 0-300 4 F- + Tm+3 = TmF4- -llnl_gamma 4 log_k 13.1501 - -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- -# Enthalpy of formation: -503.6 kcal/mol + -delta_H -60.668 kJ/mol # Calculated enthalpy of reaction TmF4- +# Enthalpy of formation: -503.6 kcal/mol -analytic 4.6559e+2 1.3386e-1 -9.179e+3 -1.865e+2 -1.4337e+2 # -Range: 0-300 Tm+3 + HPO4-2 + H+ = TmH2PO4+2 -llnl_gamma 4.5 log_k 9.4484 - -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 -# Enthalpy of formation: -482.2 kcal/mol + -delta_H -20.4388 kJ/mol # Calculated enthalpy of reaction TmH2PO4+2 +# Enthalpy of formation: -482.2 kcal/mol -analytic 1.036e+2 6.3085e-2 6.0731e+2 -4.6456e+1 9.4456e+0 # -Range: 0-300 Tm+3 + HCO3- = TmHCO3+2 -llnl_gamma 4.5 log_k 1.7724 - -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 -# Enthalpy of formation: -332.2 kcal/mol + -delta_H 5.01243 kJ/mol # Calculated enthalpy of reaction TmHCO3+2 +# Enthalpy of formation: -332.2 kcal/mol -analytic 3.3102e+1 3.101e-2 2.988e+2 -1.6791e+1 4.6524e+0 # -Range: 0-300 Tm+3 + HPO4-2 = TmHPO4+ -llnl_gamma 4 log_k 5.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TmHPO4+ +# Enthalpy of formation: -0 kcal/mol Tm+3 + NO3- = TmNO3+2 -llnl_gamma 4.5 log_k 0.2148 - -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 -# Enthalpy of formation: -226 kcal/mol + -delta_H -33.7691 kJ/mol # Calculated enthalpy of reaction TmNO3+2 +# Enthalpy of formation: -226 kcal/mol -analytic 1.1085e+1 2.4898e-2 2.5664e+3 -1.0861e+1 4.0043e+1 # -Range: 0-300 Tm+3 + H2O = TmO+ + 2 H+ -llnl_gamma 4 log_k -15.8972 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ -# Enthalpy of formation: -211.6 kcal/mol + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction TmO+ +# Enthalpy of formation: -211.6 kcal/mol -analytic 1.7572e+2 2.8756e-2 -1.3096e+4 -6.315e+1 -2.0441e+2 # -Range: 0-300 2 H2O + Tm+3 = TmO2- + 4 H+ -llnl_gamma 4 log_k -32.6741 - -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- -# Enthalpy of formation: -241.4 kcal/mol + -delta_H 266.663 kJ/mol # Calculated enthalpy of reaction TmO2- +# Enthalpy of formation: -241.4 kcal/mol -analytic 3.3118e+1 -5.2802e-3 -1.1318e+4 -8.4764e+0 -4.6998e+5 # -Range: 0-300 2 H2O + Tm+3 = TmO2H + 3 H+ -llnl_gamma 3 log_k -24.1712 - -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H -# Enthalpy of formation: -254.5 kcal/mol + -delta_H 211.853 kJ/mol # Calculated enthalpy of reaction TmO2H +# Enthalpy of formation: -254.5 kcal/mol -analytic 3.1648e+2 4.4527e-2 -2.1821e+4 -1.1345e+2 -3.4059e+2 # -Range: 0-300 Tm+3 + H2O = TmOH+2 + H+ -llnl_gamma 4.5 log_k -7.6876 - -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 -# Enthalpy of formation: -219 kcal/mol + -delta_H 74.5463 kJ/mol # Calculated enthalpy of reaction TmOH+2 +# Enthalpy of formation: -219 kcal/mol -analytic 5.7572e+1 1.1162e-2 -5.6381e+3 -2.0074e+1 -8.7994e+1 # -Range: 0-300 Tm+3 + HPO4-2 = TmPO4 + H+ -llnl_gamma 3 log_k 0.4782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4 +# Enthalpy of formation: -0 kcal/mol Tm+3 + SO4-2 = TmSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ -# Enthalpy of formation: -381.12 kcal/mol + -delta_H 19.9995 kJ/mol # Calculated enthalpy of reaction TmSO4+ +# Enthalpy of formation: -381.12 kcal/mol -analytic 3.0441e+2 8.607e-2 -8.9592e+3 -1.1979e+2 -1.3989e+2 # -Range: 0-300 4 HCO3- + U+4 = U(CO3)4-4 + 4 H+ -llnl_gamma 4 log_k -6.2534 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction U(CO3)4-4 +# Enthalpy of formation: -0 kcal/mol 5 HCO3- + U+4 = U(CO3)5-6 + 5 H+ -llnl_gamma 4 log_k -17.7169 - -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 -# Enthalpy of formation: -3987.35 kJ/mol + -delta_H 53.5172 kJ/mol # Calculated enthalpy of reaction U(CO3)5-6 +# Enthalpy of formation: -3987.35 kJ/mol -analytic 6.302e+2 1.9391e-1 -1.9238e+4 -2.5912e+2 -3.0038e+2 # -Range: 0-300 2 NO3- + U+4 = U(NO3)2+2 -llnl_gamma 4.5 log_k 2.261 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction U(NO3)2+2 +# Enthalpy of formation: -0 kcal/mol 4 H2O + U+4 = U(OH)4 + 4 H+ -llnl_gamma 3 log_k -4.57 - -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 -# Enthalpy of formation: -1655.8 kJ/mol + -delta_H 78.7553 kJ/mol # Calculated enthalpy of reaction U(OH)4 +# Enthalpy of formation: -1655.8 kJ/mol -analytic 2.6685e+2 9.8204e-2 -9.4428e+3 -1.0871e+2 -1.6045e+2 # -Range: 0-200 2 Thiocyanate- + U+4 = U(Thiocyanate)2+2 -llnl_gamma 4.5 log_k 4.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 -# Enthalpy of formation: -456.4 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction U(Thiocyanate)2+2 +# Enthalpy of formation: -456.4 kJ/mol -analytic 6.2193e+0 2.7673e-2 2.4326e+3 -7.4158e+0 3.7957e+1 # -Range: 0-300 2 SO4-2 + U+4 = U(SO4)2 -llnl_gamma 3 log_k 10.3507 - -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 -# Enthalpy of formation: -2377.18 kJ/mol + -delta_H 33.2232 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2377.18 kJ/mol -analytic 4.9476e+2 1.7832e-1 -1.1901e+4 -2.0111e+2 -2.0227e+2 # -Range: 0-200 U+4 + Br- = UBr+3 -llnl_gamma 5 log_k 1.424 - -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UBr+3 +# Enthalpy of formation: -0 kcal/mol U+4 + Cl- = UCl+3 -llnl_gamma 5 log_k 1.7073 - -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 -# Enthalpy of formation: -777.279 kJ/mol + -delta_H -18.9993 kJ/mol # Calculated enthalpy of reaction UCl+3 +# Enthalpy of formation: -777.279 kJ/mol -analytic 9.4418e+1 4.1718e-2 -7.0675e+2 -4.1532e+1 -1.1056e+1 # -Range: 0-300 U+4 + F- = UF+3 -llnl_gamma 5 log_k 9.2403 - -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 -# Enthalpy of formation: -932.15 kJ/mol + -delta_H -5.6024 kJ/mol # Calculated enthalpy of reaction UF+3 +# Enthalpy of formation: -932.15 kJ/mol -analytic 1.1828e+2 3.8097e-2 -2.2531e+3 -4.5594e+1 -3.5193e+1 # -Range: 0-300 2 F- + U+4 = UF2+2 -llnl_gamma 4.5 log_k 16.1505 - -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 -# Enthalpy of formation: -1265.4 kJ/mol + -delta_H -3.5048 kJ/mol # Calculated enthalpy of reaction UF2+2 +# Enthalpy of formation: -1265.4 kJ/mol -analytic 2.3537e+2 7.7064e-2 -4.8455e+3 -9.1296e+1 -7.5679e+1 # -Range: 0-300 3 F- + U+4 = UF3+ -llnl_gamma 4 log_k 21.4806 - -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ -# Enthalpy of formation: -1596.75 kJ/mol + -delta_H 0.4938 kJ/mol # Calculated enthalpy of reaction UF3+ +# Enthalpy of formation: -1596.75 kJ/mol -analytic 3.5097e+2 1.1714e-1 -7.4569e+3 -1.3714e+2 -1.1646e+2 # -Range: 0-300 4 F- + U+4 = UF4 -llnl_gamma 3 log_k 25.4408 - -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 -# Enthalpy of formation: -1936.81 kJ/mol + -delta_H -4.2146 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1936.81 kJ/mol -analytic 7.8549e+2 2.7922e-1 -1.6213e+4 -3.1881e+2 -2.7559e+2 # -Range: 0-200 5 F- + U+4 = UF5- -llnl_gamma 4 log_k 26.811 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UF5- +# Enthalpy of formation: -0 kcal/mol 6 F- + U+4 = UF6-2 -llnl_gamma 4 log_k 28.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UF6-2 +# Enthalpy of formation: -0 kcal/mol U+4 + I- = UI+3 -llnl_gamma 5 log_k 1.2151 - -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UI+3 +# Enthalpy of formation: -0 kcal/mol U+4 + NO3- = UNO3+3 -llnl_gamma 5 log_k 1.4506 - -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UNO3+3 +# Enthalpy of formation: -0 kcal/mol 2 HCO3- + UO2+2 = UO2(CO3)2-2 + 2 H+ -llnl_gamma 4 log_k -3.7467 - -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 -# Enthalpy of formation: -2350.96 kJ/mol + -delta_H 47.9065 kJ/mol # Calculated enthalpy of reaction UO2(CO3)2-2 +# Enthalpy of formation: -2350.96 kJ/mol -analytic 2.6569e+2 8.1552e-2 -9.0918e+3 -1.0638e+2 -1.4195e+2 # -Range: 0-300 3 HCO3- + UO2+ = UO2(CO3)3-5 + 3 H+ -llnl_gamma 4 log_k -23.6241 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(CO3)3-5 +# Enthalpy of formation: -0 kcal/mol 3 HCO3- + UO2+2 = UO2(CO3)3-4 + 3 H+ -llnl_gamma 4 log_k -9.4302 - -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 -# Enthalpy of formation: -3083.89 kJ/mol + -delta_H 4.9107 kJ/mol # Calculated enthalpy of reaction UO2(CO3)3-4 +# Enthalpy of formation: -3083.89 kJ/mol -analytic 3.7918e+2 1.1789e-1 -1.0233e+4 -1.5738e+2 -1.5978e+2 # -Range: 0-300 3 H+ + 2 HPO4-2 + UO2+2 = UO2(H2PO4)(H3PO4)+ -llnl_gamma 4 log_k 22.7537 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)(H3PO4)+ +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + 2 H+ + UO2+2 = UO2(H2PO4)2 -llnl_gamma 3 log_k 21.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(H2PO4)2 +# Enthalpy of formation: -0 kcal/mol 2 IO3- + UO2+2 = UO2(IO3)2 -llnl_gamma 3 log_k 2.9969 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -0 kcal/mol 2 N3- + UO2+2 = UO2(N3)2 -llnl_gamma 3 log_k 4.3301 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)2 +# Enthalpy of formation: -0 kcal/mol 3 N3- + UO2+2 = UO2(N3)3- -llnl_gamma 4 log_k 5.7401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)3- +# Enthalpy of formation: -0 kcal/mol 4 N3- + UO2+2 = UO2(N3)4-2 -llnl_gamma 4 log_k 4.92 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(N3)4-2 +# Enthalpy of formation: -0 kcal/mol 2 H2O + UO2+2 = UO2(OH)2 + 2 H+ -llnl_gamma 3 log_k -10.3146 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + UO2+2 = UO2(OH)3- + 3 H+ -llnl_gamma 4 log_k -19.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + UO2+2 = UO2(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -33.0291 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(OH)4-2 +# Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + UO2+2 = UO2(Thiocyanate)2 -llnl_gamma 3 log_k 1.2401 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 -# Enthalpy of formation: -857.3 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)2 +# Enthalpy of formation: -857.3 kJ/mol -analytic 9.4216e+1 3.284e-2 -2.4849e+3 -3.8162e+1 -4.2231e+1 # -Range: 0-200 3 Thiocyanate- + UO2+2 = UO2(Thiocyanate)3- -llnl_gamma 4 log_k 2.1001 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- -# Enthalpy of formation: -783.8 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(Thiocyanate)3- +# Enthalpy of formation: -783.8 kJ/mol -analytic 1.6622e+1 2.2714e-2 4.9707e+2 -9.2785e+0 7.7512e+0 # -Range: 0-300 2 SO3-2 + UO2+2 = UO2(SO3)2-2 -llnl_gamma 4 log_k 7.9101 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(SO3)2-2 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + UO2+2 = UO2(SO4)2-2 -llnl_gamma 4 log_k 3.9806 - -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 -# Enthalpy of formation: -2802.58 kJ/mol + -delta_H 35.6242 kJ/mol # Calculated enthalpy of reaction UO2(SO4)2-2 +# Enthalpy of formation: -2802.58 kJ/mol -analytic 3.9907e+2 1.3536e-1 -1.0813e+4 -1.613e+2 -1.6884e+2 # -Range: 0-300 UO2+2 + Br- = UO2Br+ -llnl_gamma 4 log_k 0.184 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Br+ +# Enthalpy of formation: -0 kcal/mol UO2+2 + BrO3- = UO2BrO3+ -llnl_gamma 4 log_k 0.551 - -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ -# Enthalpy of formation: -1085.6 kJ/mol + -delta_H 0.46952 kJ/mol # Calculated enthalpy of reaction UO2BrO3+ +# Enthalpy of formation: -1085.6 kJ/mol -analytic 8.2618e+1 2.6921e-2 -2.0144e+3 -3.3673e+1 -3.1457e+1 # -Range: 0-300 UO2+2 + HCO3- = UO2CO3 + H+ -llnl_gamma 3 log_k -0.6634 - -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 -# Enthalpy of formation: -1689.23 kJ/mol + -delta_H 19.7032 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.23 kJ/mol -analytic 7.3898e+1 2.8127e-2 -2.4347e+3 -3.0217e+1 -4.1371e+1 # -Range: 0-200 UO2+2 + Cl- = UO2Cl+ -llnl_gamma 4 log_k 0.1572 - -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ -# Enthalpy of formation: -1178.08 kJ/mol + -delta_H 8.00167 kJ/mol # Calculated enthalpy of reaction UO2Cl+ +# Enthalpy of formation: -1178.08 kJ/mol -analytic 9.8139e+1 3.8869e-2 -2.3178e+3 -4.1133e+1 -3.6196e+1 # -Range: 0-300 2 Cl- + UO2+2 = UO2Cl2 -llnl_gamma 3 log_k -1.1253 - -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 -# Enthalpy of formation: -1338.16 kJ/mol + -delta_H 15.0013 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1338.16 kJ/mol -analytic 3.4087e+1 1.384e-2 -1.3664e+3 -1.4043e+1 -2.3216e+1 # -Range: 0-200 UO2+2 + ClO3- = UO2ClO3+ -llnl_gamma 4 log_k 0.4919 - -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ -# Enthalpy of formation: -1126.9 kJ/mol + -delta_H -3.9266 kJ/mol # Calculated enthalpy of reaction UO2ClO3+ +# Enthalpy of formation: -1126.9 kJ/mol -analytic 9.6263e+1 2.8926e-2 -2.3068e+3 -3.9057e+1 -3.6025e+1 # -Range: 0-300 UO2+2 + F- = UO2F+ -llnl_gamma 4 log_k 5.0502 - -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ -# Enthalpy of formation: -1352.65 kJ/mol + -delta_H 1.6976 kJ/mol # Calculated enthalpy of reaction UO2F+ +# Enthalpy of formation: -1352.65 kJ/mol -analytic 1.1476e+2 4.0682e-2 -2.4467e+3 -4.5914e+1 -3.8212e+1 # -Range: 0-300 2 F- + UO2+2 = UO2F2 -llnl_gamma 3 log_k 8.5403 - -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 -# Enthalpy of formation: -1687.6 kJ/mol + -delta_H 2.0962 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1687.6 kJ/mol -analytic 2.7673e+2 9.919e-2 -5.8371e+3 -1.1242e+2 -9.9219e+1 # -Range: 0-200 3 F- + UO2+2 = UO2F3- -llnl_gamma 4 log_k 10.7806 - -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- -# Enthalpy of formation: -2022.7 kJ/mol + -delta_H 2.3428 kJ/mol # Calculated enthalpy of reaction UO2F3- +# Enthalpy of formation: -2022.7 kJ/mol -analytic 3.3383e+2 9.216e-2 -8.7975e+3 -1.2972e+2 -1.3738e+2 # -Range: 0-300 4 F- + UO2+2 = UO2F4-2 -llnl_gamma 4 log_k 11.5407 - -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 -# Enthalpy of formation: -2360.11 kJ/mol + -delta_H 0.2814 kJ/mol # Calculated enthalpy of reaction UO2F4-2 +# Enthalpy of formation: -2360.11 kJ/mol -analytic 4.4324e+2 1.3808e-1 -1.0705e+4 -1.7657e+2 -1.6718e+2 # -Range: 0-300 UO2+2 + HPO4-2 + H+ = UO2H2PO4+ -llnl_gamma 4 log_k 11.6719 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H2PO4+ +# Enthalpy of formation: -0 kcal/mol 2 H+ + UO2+2 + HPO4-2 = UO2H3PO4+2 -llnl_gamma 4.5 log_k 11.3119 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2H3PO4+2 +# Enthalpy of formation: -0 kcal/mol UO2+2 + HPO4-2 = UO2HPO4 -llnl_gamma 3 log_k 8.4398 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: -0 kcal/mol UO2+2 + IO3- = UO2IO3+ -llnl_gamma 4 log_k 1.7036 - -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ -# Enthalpy of formation: -1228.9 kJ/mol + -delta_H 11.4336 kJ/mol # Calculated enthalpy of reaction UO2IO3+ +# Enthalpy of formation: -1228.9 kJ/mol -analytic 1.0428e+2 2.962e-2 -3.2441e+3 -4.0618e+1 -5.0651e+1 # -Range: 0-300 UO2+2 + N3- = UO2N3+ -llnl_gamma 4 log_k 2.5799 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2N3+ +# Enthalpy of formation: -0 kcal/mol UO2+2 + NO3- = UO2NO3+ -llnl_gamma 4 log_k 0.2805 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2NO3+ +# Enthalpy of formation: -0 kcal/mol UO2+2 + H2O = UO2OH+ + H+ -llnl_gamma 4 log_k -5.2073 - -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ -# Enthalpy of formation: -1261.66 kJ/mol + -delta_H 43.1813 kJ/mol # Calculated enthalpy of reaction UO2OH+ +# Enthalpy of formation: -1261.66 kJ/mol -analytic 3.4387e+1 6.0811e-3 -3.3068e+3 -1.2252e+1 -5.1609e+1 # -Range: 0-300 UO2+2 + HPO4-2 = UO2PO4- + H+ -llnl_gamma 4 log_k 2.0798 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2PO4- +# Enthalpy of formation: -0 kcal/mol #2.0000 SO3-- + 2.0000 H+ + 1.0000 UO2++ = UO2S2O3 +1.0000 H2O +1.0000 O2 #S2O3-- + O2 + H2O = 2.0000 H+ + 2.0000 SO3-- log_k 40.2906 S2O3-2 + UO2+2 = UO2S2O3 -llnl_gamma 3 # log_k -38.0666 - log_k 2.224 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 -# Enthalpy of formation: -0 kcal/mol + log_k 2.224 + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2S2O3 +# Enthalpy of formation: -0 kcal/mol UO2+2 + Thiocyanate- = UO2Thiocyanate+ -llnl_gamma 4 log_k 1.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ -# Enthalpy of formation: -939.38 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2Thiocyanate+ +# Enthalpy of formation: -939.38 kJ/mol -analytic 4.7033e+0 1.2562e-2 4.9095e+2 -3.5097e+0 7.6593e+0 # -Range: 0-300 UO2+2 + SO3-2 = UO2SO3 -llnl_gamma 3 log_k 6.7532 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2SO3 +# Enthalpy of formation: -0 kcal/mol UO2+2 + SO4-2 = UO2SO4 -llnl_gamma 3 log_k 3.0703 - -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 -# Enthalpy of formation: -1908.84 kJ/mol + -delta_H 19.7626 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1908.84 kJ/mol -analytic 1.9514e+2 7.0951e-2 -4.9949e+3 -7.9394e+1 -8.4888e+1 # -Range: 0-200 U+4 + H2O = UOH+3 + H+ -llnl_gamma 5 log_k -0.5472 - -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 -# Enthalpy of formation: -830.12 kJ/mol + -delta_H 46.9183 kJ/mol # Calculated enthalpy of reaction UOH+3 +# Enthalpy of formation: -830.12 kJ/mol -analytic 4.0793e+1 1.3563e-3 -3.8441e+3 -1.1659e+1 -5.9996e+1 # -Range: 0-300 U+4 + Thiocyanate- = UThiocyanate+3 -llnl_gamma 5 log_k 2.97 - -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 -# Enthalpy of formation: -541.8 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UThiocyanate+3 +# Enthalpy of formation: -541.8 kJ/mol -analytic 4.0286e-1 1.5909e-2 2.3026e+3 -3.9973e+0 3.5929e+1 # -Range: 0-300 U+4 + SO4-2 = USO4+2 -llnl_gamma 4.5 log_k 6.5003 - -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 -# Enthalpy of formation: -1492.54 kJ/mol + -delta_H 8.2616 kJ/mol # Calculated enthalpy of reaction USO4+2 +# Enthalpy of formation: -1492.54 kJ/mol -analytic 1.9418e+2 7.5458e-2 -4.0646e+3 -7.9416e+1 -6.3482e+1 # -Range: 0-300 2 H2O + V+3 = V(OH)2+ + 2 H+ -llnl_gamma 4 log_k -5.9193 - -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction V(OH)2+ +# Enthalpy of formation: -0 kcal/mol 2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -3.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction V2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = VO(OH)3 + H+ -llnl_gamma 3 log_k -3.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO(OH)3 +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + VO2+ = VO2(HPO4)2-3 -llnl_gamma 4 log_k 8.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(HPO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 H2O + VO2+ = VO2(OH)2- + 2 H+ -llnl_gamma 4 log_k -7.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2(OH)2- +# Enthalpy of formation: -0 kcal/mol VO2+ + F- = VO2F -llnl_gamma 3 log_k 3.35 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F +# Enthalpy of formation: -0 kcal/mol 2 F- + VO2+ = VO2F2- -llnl_gamma 4 log_k 5.81 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2F2- +# Enthalpy of formation: -0 kcal/mol VO2+ + HPO4-2 + H+ = VO2H2PO4 -llnl_gamma 3 log_k 1.68 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2H2PO4 +# Enthalpy of formation: -0 kcal/mol VO2+ + HPO4-2 = VO2HPO4- -llnl_gamma 4 log_k 5.83 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2HPO4- +# Enthalpy of formation: -0 kcal/mol VO2+ + SO4-2 = VO2SO4- -llnl_gamma 4 log_k 1.58 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO2SO4- +# Enthalpy of formation: -0 kcal/mol VO4-3 + H+ = VO3OH-2 -llnl_gamma 4 log_k 14.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VO3OH-2 +# Enthalpy of formation: -0 kcal/mol VO+2 + F- = VOF+ -llnl_gamma 4 log_k 4 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF+ +# Enthalpy of formation: -0 kcal/mol 2 F- + VO+2 = VOF2 -llnl_gamma 3 log_k 6.78 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOF2 +# Enthalpy of formation: -0 kcal/mol V+3 + H2O = VOH+2 + H+ -llnl_gamma 4.5 log_k -2.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOH+2 +# Enthalpy of formation: -0 kcal/mol VO+2 + H2O = VOOH+ + H+ -llnl_gamma 4 log_k -5.67 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOOH+ +# Enthalpy of formation: -0 kcal/mol VO+2 + SO4-2 = VOSO4 -llnl_gamma 3 log_k 2.48 - -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VOSO4 +# Enthalpy of formation: -0 kcal/mol V+3 + SO4-2 = VSO4+ -llnl_gamma 4 log_k 3.33 - -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction VSO4+ +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Y+3 = Y(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -4.9844 - -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+ -# Enthalpy of formation: -411.42 kcal/mol + -delta_H -34.8109 kJ/mol # Calculated enthalpy of reaction Y(Acetate)2+ +# Enthalpy of formation: -411.42 kcal/mol -analytic -3.3011e+1 6.1979e-4 -7.7468e+2 9.638e+0 5.8814e+5 # -Range: 0-300 3 HAcetate + Y+3 = Y(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.3783 - -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3 -# Enthalpy of formation: -533.17 kcal/mol + -delta_H -58.4505 kJ/mol # Calculated enthalpy of reaction Y(Acetate)3 +# Enthalpy of formation: -533.17 kcal/mol -analytic -3.0086e+1 4.0213e-3 -1.1444e+3 6.1794e+0 8.0827e+5 # -Range: 0-300 2 HCO3- + Y+3 = Y(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.3576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Y+3 = Y(HPO4)2- -llnl_gamma 4 log_k 9.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(HPO4)2- +# Enthalpy of formation: -0 kcal/mol 2 H2O + Y+3 = Y(OH)2+ + 2 H+ -llnl_gamma 4 log_k -16.3902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)2+ +# Enthalpy of formation: -0 kcal/mol 3 H2O + Y+3 = Y(OH)3 + 3 H+ -llnl_gamma 3 log_k -25.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)3 +# Enthalpy of formation: -0 kcal/mol 4 H2O + Y+3 = Y(OH)4- + 4 H+ -llnl_gamma 4 log_k -36.4803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(OH)4- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Y+3 = Y(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -3.2437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Y+3 = Y(SO4)2- -llnl_gamma 4 log_k 4.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y(SO4)2- +# Enthalpy of formation: -0 kcal/mol 2 Y+3 + 2 H2O = Y2(OH)2+4 + 2 H+ -llnl_gamma 5.5 log_k -14.1902 - -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Y2(OH)2+4 +# Enthalpy of formation: -0 kcal/mol Y+3 + HAcetate = YAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.1184 - -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2 -# Enthalpy of formation: -291.13 kcal/mol + -delta_H -17.2799 kJ/mol # Calculated enthalpy of reaction YAcetate+2 +# Enthalpy of formation: -291.13 kcal/mol -analytic -1.208e+1 1.2015e-3 -8.4186e+2 3.4522e+0 3.4647e+5 # -Range: 0-300 Y+3 + HCO3- = YCO3+ + H+ -llnl_gamma 4 log_k -2.2788 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YCO3+ +# Enthalpy of formation: -0 kcal/mol Y+3 + Cl- = YCl+2 -llnl_gamma 4.5 log_k 0.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YCl+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + F- = YF+2 -llnl_gamma 4.5 log_k 4.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YF+2 +# Enthalpy of formation: -0 kcal/mol 2 F- + Y+3 = YF2+ -llnl_gamma 4 log_k 7.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YF2+ +# Enthalpy of formation: -0 kcal/mol 3 F- + Y+3 = YF3 -llnl_gamma 3 log_k 11.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YF3 +# Enthalpy of formation: -0 kcal/mol Y+3 + HPO4-2 + H+ = YH2PO4+2 -llnl_gamma 4.5 log_k 9.6054 - -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YH2PO4+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + HCO3- = YHCO3+2 -llnl_gamma 4.5 log_k 2.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YHCO3+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + HPO4-2 = YHPO4+ -llnl_gamma 4 log_k 5.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YHPO4+ +# Enthalpy of formation: -0 kcal/mol Y+3 + NO3- = YNO3+2 -llnl_gamma 4.5 log_k 0.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YNO3+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + H2O = YOH+2 + H+ -llnl_gamma 4.5 log_k -7.6951 - -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YOH+2 +# Enthalpy of formation: -0 kcal/mol Y+3 + HPO4-2 = YPO4 + H+ -llnl_gamma 3 log_k 0.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YPO4 +# Enthalpy of formation: -0 kcal/mol Y+3 + SO4-2 = YSO4+ -llnl_gamma 4 log_k 3.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YSO4+ +# Enthalpy of formation: -0 kcal/mol 2 HAcetate + Yb+3 = Yb(Acetate)2+ + 2 H+ -llnl_gamma 4 log_k -5.131 - -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+ -# Enthalpy of formation: -399.75 kcal/mol + -delta_H -30.334 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)2+ +# Enthalpy of formation: -399.75 kcal/mol -analytic -3.4286e+1 9.4069e-4 -6.512e+2 1.0071e+1 5.4773e+5 # -Range: 0-300 3 HAcetate + Yb+3 = Yb(Acetate)3 + 3 H+ -llnl_gamma 3 log_k -8.5688 - -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3 -# Enthalpy of formation: -520.89 kcal/mol + -delta_H -51.4214 kJ/mol # Calculated enthalpy of reaction Yb(Acetate)3 +# Enthalpy of formation: -520.89 kcal/mol -analytic -6.2211e+1 -6.1589e-4 5.9577e+2 1.7954e+1 6.6116e+5 # -Range: 0-300 2 HCO3- + Yb+3 = Yb(CO3)2- + 2 H+ -llnl_gamma 4 log_k -7.0576 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(CO3)2- +# Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Yb+3 = Yb(HPO4)2- -llnl_gamma 4 log_k 10.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(HPO4)2- +# Enthalpy of formation: -0 kcal/mol # Redundant with YbO2- #4.0000 H2O + 1.0000 Yb+++ = Yb(OH)4- +4.0000 H+ # -llnl_gamma 4.0 # log_k -32.6803 -# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- -## Enthalpy of formation: -0 kcal/mol +# -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)4- +## Enthalpy of formation: -0 kcal/mol 2 HPO4-2 + Yb+3 = Yb(PO4)2-3 + 2 H+ -llnl_gamma 4 log_k -2.7437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(PO4)2-3 +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Yb+3 = Yb(SO4)2- -llnl_gamma 4 log_k 5.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(SO4)2- +# Enthalpy of formation: -0 kcal/mol Yb+3 + HAcetate = YbAcetate+2 + H+ -llnl_gamma 4.5 log_k -2.199 - -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2 -# Enthalpy of formation: -280.04 kcal/mol + -delta_H -15.2298 kJ/mol # Calculated enthalpy of reaction YbAcetate+2 +# Enthalpy of formation: -280.04 kcal/mol -analytic -8.5003e+0 2.2459e-3 -9.6434e+2 2.063e+0 3.355e+5 # -Range: 0-300 Yb+3 + HCO3- = YbCO3+ + H+ -llnl_gamma 4 log_k -2.0392 - -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ -# Enthalpy of formation: -305.4 kcal/mol + -delta_H 82.8348 kJ/mol # Calculated enthalpy of reaction YbCO3+ +# Enthalpy of formation: -305.4 kcal/mol -analytic 2.3533e+2 5.4436e-2 -6.7871e+3 -9.328e+1 -1.0598e+2 # -Range: 0-300 Yb+3 + Cl- = YbCl+2 -llnl_gamma 4.5 log_k 0.162 - -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 -# Enthalpy of formation: -196.9 kcal/mol + -delta_H 13.9453 kJ/mol # Calculated enthalpy of reaction YbCl+2 +# Enthalpy of formation: -196.9 kcal/mol -analytic 8.0452e+1 3.8343e-2 -1.8176e+3 -3.4594e+1 -2.8386e+1 # -Range: 0-300 2 Cl- + Yb+3 = YbCl2+ -llnl_gamma 4 log_k -0.2624 - -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ -# Enthalpy of formation: -236 kcal/mol + -delta_H 17.4305 kJ/mol # Calculated enthalpy of reaction YbCl2+ +# Enthalpy of formation: -236 kcal/mol -analytic 2.1708e+2 8.055e-2 -5.4744e+3 -9.0101e+1 -8.5487e+1 # -Range: 0-300 3 Cl- + Yb+3 = YbCl3 -llnl_gamma 3 log_k -0.7601 - -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 -# Enthalpy of formation: -278.1 kcal/mol + -delta_H 8.36382 kJ/mol # Calculated enthalpy of reaction YbCl3 +# Enthalpy of formation: -278.1 kcal/mol -analytic 4.0887e+2 1.2992e-1 -1.0578e+4 -1.6684e+2 -1.6518e+2 # -Range: 0-300 4 Cl- + Yb+3 = YbCl4- -llnl_gamma 4 log_k -1.1845 - -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- -# Enthalpy of formation: -323.8 kcal/mol + -delta_H -15.7653 kJ/mol # Calculated enthalpy of reaction YbCl4- +# Enthalpy of formation: -323.8 kcal/mol -analytic 4.756e+2 1.3032e-1 -1.2452e+4 -1.9149e+2 -1.9444e+2 # -Range: 0-300 Yb+3 + F- = YbF+2 -llnl_gamma 4.5 log_k 4.8085 - -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 -# Enthalpy of formation: -234.9 kcal/mol + -delta_H 23.2212 kJ/mol # Calculated enthalpy of reaction YbF+2 +# Enthalpy of formation: -234.9 kcal/mol -analytic 1.0291e+2 4.2493e-2 -2.7637e+3 -4.1008e+1 -4.3156e+1 # -Range: 0-300 2 F- + Yb+3 = YbF2+ -llnl_gamma 4 log_k 8.3709 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ -# Enthalpy of formation: -317.7 kcal/mol + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction YbF2+ +# Enthalpy of formation: -317.7 kcal/mol -analytic 2.4281e+2 8.5385e-2 -5.69e+3 -9.7299e+1 -8.8859e+1 # -Range: 0-300 3 F- + Yb+3 = YbF3 -llnl_gamma 3 log_k 11.0537 - -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 -# Enthalpy of formation: -403.9 kcal/mol + -delta_H -13.1796 kJ/mol # Calculated enthalpy of reaction YbF3 +# Enthalpy of formation: -403.9 kcal/mol -analytic 4.5227e+2 1.3659e-1 -1.0595e+4 -1.8038e+2 -1.6546e+2 # -Range: 0-300 4 F- + Yb+3 = YbF4- -llnl_gamma 4 log_k 13.2234 - -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- -# Enthalpy of formation: -495.3 kcal/mol + -delta_H -60.2496 kJ/mol # Calculated enthalpy of reaction YbF4- +# Enthalpy of formation: -495.3 kcal/mol -analytic 5.0369e+2 1.3726e-1 -1.0671e+4 -2.0026e+2 -1.6666e+2 # -Range: 0-300 Yb+3 + HPO4-2 + H+ = YbH2PO4+2 -llnl_gamma 4.5 log_k 9.5217 - -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 -# Enthalpy of formation: -473.9 kcal/mol + -delta_H -20.0204 kJ/mol # Calculated enthalpy of reaction YbH2PO4+2 +# Enthalpy of formation: -473.9 kcal/mol -analytic 1.0919e+2 6.3749e-2 3.8909e+2 -4.8469e+1 6.0389e+0 # -Range: 0-300 Yb+3 + HCO3- = YbHCO3+2 -llnl_gamma 4.5 log_k 1.8398 - -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 -# Enthalpy of formation: -323.9 kcal/mol + -delta_H 5.43083 kJ/mol # Calculated enthalpy of reaction YbHCO3+2 +# Enthalpy of formation: -323.9 kcal/mol -analytic 3.9175e+1 3.1796e-2 6.9728e+1 -1.9002e+1 1.0762e+0 # -Range: 0-300 Yb+3 + HPO4-2 = YbHPO4+ -llnl_gamma 4 log_k 6 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YbHPO4+ +# Enthalpy of formation: -0 kcal/mol Yb+3 + NO3- = YbNO3+2 -llnl_gamma 4.5 log_k 0.2148 - -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 -# Enthalpy of formation: -217.6 kcal/mol + -delta_H -32.9323 kJ/mol # Calculated enthalpy of reaction YbNO3+2 +# Enthalpy of formation: -217.6 kcal/mol -analytic 1.7237e+1 2.5684e-2 2.2806e+3 -1.3055e+1 3.5581e+1 # -Range: 0-300 Yb+3 + H2O = YbO+ + 2 H+ -llnl_gamma 4 log_k -15.7506 - -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ -# Enthalpy of formation: -203.4 kcal/mol + -delta_H 105.508 kJ/mol # Calculated enthalpy of reaction YbO+ +# Enthalpy of formation: -203.4 kcal/mol -analytic 1.7675e+2 2.9078e-2 -1.3106e+4 -6.3534e+1 -2.0456e+2 # -Range: 0-300 2 H2O + Yb+3 = YbO2- + 4 H+ -llnl_gamma 4 log_k -32.6741 - -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- -# Enthalpy of formation: -232.9 kcal/mol + -delta_H 267.918 kJ/mol # Calculated enthalpy of reaction YbO2- +# Enthalpy of formation: -232.9 kcal/mol -analytic 1.5529e+2 1.0053e-2 -1.8749e+4 -5.1764e+1 -2.926e+2 # -Range: 0-300 2 H2O + Yb+3 = YbO2H + 3 H+ -llnl_gamma 3 log_k -23.878 - -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H -# Enthalpy of formation: -246.5 kcal/mol + -delta_H 211.016 kJ/mol # Calculated enthalpy of reaction YbO2H +# Enthalpy of formation: -246.5 kcal/mol -analytic 3.2148e+2 4.4821e-2 -2.1971e+4 -1.1519e+2 -3.4293e+2 # -Range: 0-300 Yb+3 + H2O = YbOH+2 + H+ -llnl_gamma 4.5 log_k -7.6143 - -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 -# Enthalpy of formation: -210.7 kcal/mol + -delta_H 74.9647 kJ/mol # Calculated enthalpy of reaction YbOH+2 +# Enthalpy of formation: -210.7 kcal/mol -analytic 5.8142e+1 1.1402e-2 -5.6488e+3 -2.0289e+1 -8.816e+1 # -Range: 0-300 Yb+3 + HPO4-2 = YbPO4 + H+ -llnl_gamma 3 log_k 0.5782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4 +# Enthalpy of formation: -0 kcal/mol Yb+3 + SO4-2 = YbSO4+ -llnl_gamma 4 log_k 3.5697 - -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ -# Enthalpy of formation: -37.2 kcal/mol + -delta_H 1424.65 kJ/mol # Calculated enthalpy of reaction YbSO4+ +# Enthalpy of formation: -37.2 kcal/mol -analytic 3.0675e+2 8.6527e-2 -9.0298e+3 -1.2069e+2 -1.4099e+2 # -Range: 0-300 2 HAcetate + Zn+2 = Zn(Acetate)2 + 2 H+ -llnl_gamma 3 log_k -6.062 - -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2 -# Enthalpy of formation: -271.5 kcal/mol + -delta_H -11.0458 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)2 +# Enthalpy of formation: -271.5 kcal/mol -analytic -2.2038e+1 2.6133e-3 -2.7652e+3 6.8501e+0 6.7086e+5 # -Range: 0-300 3 HAcetate + Zn+2 = Zn(Acetate)3- + 3 H+ -llnl_gamma 4 log_k -10.0715 - -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3- -# Enthalpy of formation: -378.9 kcal/mol + -delta_H 25.355 kJ/mol # Calculated enthalpy of reaction Zn(Acetate)3- +# Enthalpy of formation: -378.9 kcal/mol -analytic 3.5104e+1 -6.1568e-3 -1.3379e+4 -8.7697e+0 2.067e+6 # -Range: 0-300 4 Cyanide- + Zn+2 = Zn(Cyanide)4-2 -llnl_gamma 4 log_k 16.704 - -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 -# Enthalpy of formation: 341.806 kJ/mol + -delta_H -107.305 kJ/mol # Calculated enthalpy of reaction Zn(Cyanide)4-2 +# Enthalpy of formation: 341.806 kJ/mol -analytic 3.6586e+2 1.2655e-1 -2.9546e+3 -1.5232e+2 -4.6213e+1 # -Range: 0-300 2 N3- + Zn+2 = Zn(N3)2 -llnl_gamma 3 log_k 1.1954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(N3)2 +# Enthalpy of formation: -0 kcal/mol Zn+2 + NH3 = Zn(NH3)+2 -llnl_gamma 4.5 log_k 2.0527 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)+2 +# Enthalpy of formation: -0 kcal/mol 2 NH3 + Zn+2 = Zn(NH3)2+2 -llnl_gamma 4.5 log_k 4.259 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)2+2 +# Enthalpy of formation: -0 kcal/mol 3 NH3 + Zn+2 = Zn(NH3)3+2 -llnl_gamma 4.5 log_k 6.4653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(NH3)3+2 +# Enthalpy of formation: -0 kcal/mol 4 NH3 + Zn+2 = Zn(NH3)4+2 -llnl_gamma 4.5 log_k 8.3738 - -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 -# Enthalpy of formation: -533.636 kJ/mol + -delta_H -54.9027 kJ/mol # Calculated enthalpy of reaction Zn(NH3)4+2 +# Enthalpy of formation: -533.636 kJ/mol -analytic 1.5851e+2 -6.3376e-3 -4.6783e+3 -5.356e+1 -7.3047e+1 # -Range: 0-300 2 H2O + Zn+2 = Zn(OH)2 + 2 H+ -llnl_gamma 3 log_k -17.3282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Zn+2 = Zn(OH)3- + 3 H+ -llnl_gamma 4 log_k -28.8369 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)3- +# Enthalpy of formation: -0 kcal/mol 4 H2O + Zn+2 = Zn(OH)4-2 + 4 H+ -llnl_gamma 4 log_k -41.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)4-2 +# Enthalpy of formation: -0 kcal/mol Zn+2 + H2O + Cl- = Zn(OH)Cl + H+ -llnl_gamma 3 log_k -7.5417 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)Cl +# Enthalpy of formation: -0 kcal/mol 2 Thiocyanate- + Zn+2 = Zn(Thiocyanate)2 -llnl_gamma 3 log_k 0.88 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)2 +# Enthalpy of formation: -0 kcal/mol 4 Thiocyanate- + Zn+2 = Zn(Thiocyanate)4-2 -llnl_gamma 4 log_k 1.2479 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(Thiocyanate)4-2 +# Enthalpy of formation: -0 kcal/mol Zn+2 + Br- = ZnBr+ -llnl_gamma 4 log_k -0.6365 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr+ +# Enthalpy of formation: -0 kcal/mol 2 Br- + Zn+2 = ZnBr2 -llnl_gamma 3 log_k -1.0492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr2 +# Enthalpy of formation: -0 kcal/mol 3 Br- + Zn+2 = ZnBr3- -llnl_gamma 4 log_k -1.8474 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnBr3- +# Enthalpy of formation: -0 kcal/mol Zn+2 + HAcetate = ZnAcetate+ + H+ -llnl_gamma 4 log_k -3.1519 - -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+ -# Enthalpy of formation: -155.12 kcal/mol + -delta_H -9.87424 kJ/mol # Calculated enthalpy of reaction ZnAcetate+ +# Enthalpy of formation: -155.12 kcal/mol -analytic -7.9367e+0 2.8564e-3 -1.4514e+3 2.501e+0 2.3343e+5 # -Range: 0-300 Zn+2 + HCO3- = ZnCO3 + H+ -llnl_gamma 3 log_k -6.4288 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3 +# Enthalpy of formation: -0 kcal/mol Zn+2 + Cl- = ZnCl+ -llnl_gamma 4 log_k 0.1986 - -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ -# Enthalpy of formation: -66.24 kcal/mol + -delta_H 43.317 kJ/mol # Calculated enthalpy of reaction ZnCl+ +# Enthalpy of formation: -66.24 kcal/mol -analytic 1.1235e+2 4.4461e-2 -4.1662e+3 -4.5023e+1 -6.5042e+1 # -Range: 0-300 2 Cl- + Zn+2 = ZnCl2 -llnl_gamma 3 log_k 0.2507 - -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 -# Enthalpy of formation: -109.08 kcal/mol + -delta_H 31.1541 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -109.08 kcal/mol -analytic 1.7824e+2 7.5733e-2 -4.6251e+3 -7.477e+1 -7.2224e+1 # -Range: 0-300 3 Cl- + Zn+2 = ZnCl3- -llnl_gamma 4 log_k -0.0198 - -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- -# Enthalpy of formation: -151.06 kcal/mol + -delta_H 22.5894 kJ/mol # Calculated enthalpy of reaction ZnCl3- +# Enthalpy of formation: -151.06 kcal/mol -analytic 1.3889e+2 7.4712e-2 -2.1527e+3 -6.22e+1 -3.3633e+1 # -Range: 0-300 4 Cl- + Zn+2 = ZnCl4-2 -llnl_gamma 4 log_k 0.8605 - -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 -# Enthalpy of formation: -195.2 kcal/mol + -delta_H 4.98733 kJ/mol # Calculated enthalpy of reaction ZnCl4-2 +# Enthalpy of formation: -195.2 kcal/mol -analytic 8.4294e+1 7.0021e-2 3.915e+2 -4.2664e+1 6.0834e+0 # -Range: 0-300 Zn+2 + ClO4- = ZnClO4+ -llnl_gamma 4 log_k 1.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnClO4+ +# Enthalpy of formation: -0 kcal/mol Zn+2 + F- = ZnF+ -llnl_gamma 4 log_k 1.15 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnF+ +# Enthalpy of formation: -0 kcal/mol Zn+2 + HPO4-2 + H+ = ZnH2PO4+ -llnl_gamma 4 log_k 0.43 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnH2PO4+ +# Enthalpy of formation: -0 kcal/mol Zn+2 + HCO3- = ZnHCO3+ -llnl_gamma 4 log_k 1.42 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHCO3+ +# Enthalpy of formation: -0 kcal/mol -analytic 5.1115e+2 1.2911e-1 -1.5292e+4 -2.0083e+2 -2.2721e+2 # -Range: 25-300 Zn+2 + HPO4-2 = ZnHPO4 -llnl_gamma 3 log_k 3.26 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnHPO4 +# Enthalpy of formation: -0 kcal/mol Zn+2 + I- = ZnI+ -llnl_gamma 4 log_k -3.0134 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI+ +# Enthalpy of formation: -0 kcal/mol 2 I- + Zn+2 = ZnI2 -llnl_gamma 3 log_k -1.8437 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI2 +# Enthalpy of formation: -0 kcal/mol 3 I- + Zn+2 = ZnI3- -llnl_gamma 4 log_k -2.0054 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI3- +# Enthalpy of formation: -0 kcal/mol 4 I- + Zn+2 = ZnI4-2 -llnl_gamma 4 log_k -2.6052 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnI4-2 +# Enthalpy of formation: -0 kcal/mol Zn+2 + N3- = ZnN3+ -llnl_gamma 4 log_k 0.442 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnN3+ +# Enthalpy of formation: -0 kcal/mol Zn+2 + H2O = ZnOH+ + H+ -llnl_gamma 4 log_k -8.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnOH+ +# Enthalpy of formation: -0 kcal/mol -analytic -7.86e-1 -2.9499e-4 -2.8673e+3 6.1892e-1 -4.2576e+1 # -Range: 25-300 Zn+2 + HPO4-2 = ZnPO4- + H+ -llnl_gamma 4 log_k -4.3018 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnPO4- +# Enthalpy of formation: -0 kcal/mol Zn+2 + SO4-2 = ZnSO4 -llnl_gamma 3 log_k 2.3062 - -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 -# Enthalpy of formation: -1047.71 kJ/mol + -delta_H 15.277 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -1047.71 kJ/mol -analytic 1.364e+2 5.1256e-2 -3.4422e+3 -5.5695e+1 -5.8501e+1 # -Range: 0-200 Zn+2 + SeO4-2 = ZnSeO4 -llnl_gamma 3 log_k 2.19 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnSeO4 +# Enthalpy of formation: -0 kcal/mol 3 H2O + Zr+4 = Zr(OH)3+ + 3 H+ -llnl_gamma 4 log_k -0.6693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)3+ +# Enthalpy of formation: -0 kcal/mol 4 H2O + Zr+4 = Zr(OH)4 + 4 H+ -llnl_gamma 3 log_k -1.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)4 +# Enthalpy of formation: -0 kcal/mol 5 H2O + Zr+4 = Zr(OH)5- + 5 H+ -llnl_gamma 4 log_k -15.9754 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(OH)5- +# Enthalpy of formation: -0 kcal/mol 2 SO4-2 + Zr+4 = Zr(SO4)2 -llnl_gamma 3 log_k 6.2965 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)2 +# Enthalpy of formation: -0 kcal/mol 3 SO4-2 + Zr+4 = Zr(SO4)3-2 -llnl_gamma 4 log_k 7.3007 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(SO4)3-2 +# Enthalpy of formation: -0 kcal/mol 4 H2O + 3 Zr+4 = Zr3(OH)4+8 + 4 H+ -llnl_gamma 6 log_k -0.5803 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr3(OH)4+8 +# Enthalpy of formation: -0 kcal/mol 8 H2O + 4 Zr+4 = Zr4(OH)8+8 + 8 H+ -llnl_gamma 6 log_k -5.9606 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr4(OH)8+8 +# Enthalpy of formation: -0 kcal/mol Zr+4 + F- = ZrF+3 -llnl_gamma 5 log_k 8.5835 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF+3 +# Enthalpy of formation: -0 kcal/mol 2 F- + Zr+4 = ZrF2+2 -llnl_gamma 4.5 log_k 15.7377 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF2+2 +# Enthalpy of formation: -0 kcal/mol 3 F- + Zr+4 = ZrF3+ -llnl_gamma 4 log_k 21.2792 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF3+ +# Enthalpy of formation: -0 kcal/mol 4 F- + Zr+4 = ZrF4 -llnl_gamma 3 log_k 25.9411 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4 +# Enthalpy of formation: -0 kcal/mol 5 F- + Zr+4 = ZrF5- -llnl_gamma 4 log_k 30.3098 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF5- +# Enthalpy of formation: -0 kcal/mol 6 F- + Zr+4 = ZrF6-2 -llnl_gamma 4 log_k 34.0188 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF6-2 +# Enthalpy of formation: -0 kcal/mol Zr+4 + H2O = ZrOH+3 + H+ -llnl_gamma 5 log_k 0.0457 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrOH+3 +# Enthalpy of formation: -0 kcal/mol Zr+4 + SO4-2 = ZrSO4+2 -llnl_gamma 4.5 log_k 3.6064 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrSO4+2 +# Enthalpy of formation: -0 kcal/mol 2 H+ + O_phthalate-2 = H2O_phthalate -llnl_gamma 3 log_k 8.358 - -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate -# Enthalpy of formation: -0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction H2O_phthalate +# Enthalpy of formation: -0 kcal/mol PHASES @@ -9728,412 +9728,412 @@ PHASES (UO2)2As2O7 (UO2)2As2O7 + 2 H+ + H2O = 2 H2AsO4- + 2 UO2+2 log_k 7.7066 - -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 -# Enthalpy of formation: -3426 kJ/mol + -delta_H -145.281 kJ/mol # Calculated enthalpy of reaction (UO2)2As2O7 +# Enthalpy of formation: -3426 kJ/mol -analytic -1.6147e+2 -6.3487e-2 1.0052e+4 6.2384e+1 1.5691e+2 # -Range: 0-300 (UO2)2Cl3 (UO2)2Cl3 = UO2+ + UO2+2 + 3 Cl- log_k 12.7339 - -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 -# Enthalpy of formation: -2404.5 kJ/mol + -delta_H -140.866 kJ/mol # Calculated enthalpy of reaction (UO2)2Cl3 +# Enthalpy of formation: -2404.5 kJ/mol -analytic -2.3895e+2 -9.2925e-2 1.1722e+4 9.6999e+1 1.8298e+2 # -Range: 0-300 (UO2)2P2O7 (UO2)2P2O7 + H2O = 2 HPO4-2 + 2 UO2+2 log_k -14.6827 - -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 -# Enthalpy of formation: -4232.6 kJ/mol + -delta_H -103.726 kJ/mol # Calculated enthalpy of reaction (UO2)2P2O7 +# Enthalpy of formation: -4232.6 kJ/mol -analytic -3.4581e+2 -1.3987e-1 1.0703e+4 1.3613e+2 1.6712e+2 # -Range: 0-300 (UO2)3(AsO4)2 (UO2)3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 UO2+2 log_k 9.3177 - -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 -# Enthalpy of formation: -4689.4 kJ/mol + -delta_H -186.72 kJ/mol # Calculated enthalpy of reaction (UO2)3(AsO4)2 +# Enthalpy of formation: -4689.4 kJ/mol -analytic -1.9693e+2 -7.3236e-2 1.2936e+4 7.4631e+1 2.0192e+2 # -Range: 0-300 (UO2)3(PO4)2 (UO2)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 UO2+2 log_k -14.0241 - -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 -# Enthalpy of formation: -5491.3 kJ/mol + -delta_H -149.864 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2 +# Enthalpy of formation: -5491.3 kJ/mol -analytic -3.6664e+2 -1.4347e-1 1.3486e+4 1.4148e+2 2.1054e+2 # -Range: 0-300 (UO2)3(PO4)2:4H2O (UO2)3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 UO2+2 + 4 H2O log_k -27.0349 - -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O -# Enthalpy of formation: -6739.1 kJ/mol + -delta_H -45.4132 kJ/mol # Calculated enthalpy of reaction (UO2)3(PO4)2:4H2O +# Enthalpy of formation: -6739.1 kJ/mol -analytic -1.5721e+2 -4.1375e-2 5.2046e+3 5.0531e+1 8.8434e+1 # -Range: 0-200 (VO)3(PO4)2 (VO)3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 VO+2 log_k 48.7864 - -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction (VO)3(PO4)2 +# Enthalpy of formation: 0 kcal/mol Acanthite Ag2S + H+ = HS- + 2 Ag+ log_k -36.0346 - -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite -# Enthalpy of formation: -7.55 kcal/mol + -delta_H 226.982 kJ/mol # Calculated enthalpy of reaction Acanthite +# Enthalpy of formation: -7.55 kcal/mol -analytic -1.6067e+2 -4.7139e-2 -7.4522e+3 6.614e+1 -1.1624e+2 # -Range: 0-300 Afwillite Ca3Si2O4(OH)6 + 6 H+ = 2 SiO2 + 3 Ca+2 + 6 H2O log_k 60.0452 - -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite -# Enthalpy of formation: -1143.31 kcal/mol + -delta_H -316.059 kJ/mol # Calculated enthalpy of reaction Afwillite +# Enthalpy of formation: -1143.31 kcal/mol -analytic 1.8353e+1 1.9014e-3 1.8478e+4 -6.6311e+0 -4.0227e+5 # -Range: 0-300 Ag Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+ log_k 7.9937 - -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag -# Enthalpy of formation: 0 kcal/mol + -delta_H -34.1352 kJ/mol # Calculated enthalpy of reaction Ag +# Enthalpy of formation: 0 kcal/mol -analytic -1.4144e+1 -3.8466e-3 2.2642e+3 6.3388e+0 3.5334e+1 # -Range: 0-300 Ag3PO4 Ag3PO4 + H+ = HPO4-2 + 3 Ag+ log_k -5.2282 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ag3PO4 +# Enthalpy of formation: 0 kcal/mol Ahlfeldite NiSeO3:2H2O = Ni+2 + SeO3-2 + 2 H2O log_k -4.4894 - -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite -# Enthalpy of formation: -265.07 kcal/mol + -delta_H -25.7902 kJ/mol # Calculated enthalpy of reaction Ahlfeldite +# Enthalpy of formation: -265.07 kcal/mol -analytic -2.621e+1 -1.6952e-2 1.0405e+3 9.4054e+0 1.7678e+1 # -Range: 0-200 Akermanite Ca2MgSi2O7 + 6 H+ = Mg+2 + 2 Ca+2 + 2 SiO2 + 3 H2O log_k 45.319 - -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite -# Enthalpy of formation: -926.497 kcal/mol + -delta_H -288.575 kJ/mol # Calculated enthalpy of reaction Akermanite +# Enthalpy of formation: -926.497 kcal/mol -analytic -4.8295e+1 -8.5613e-3 2.088e+4 1.3798e+1 -7.1975e+5 # -Range: 0-300 Al Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O log_k 149.9292 - -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al -# Enthalpy of formation: 0 kJ/mol + -delta_H -958.059 kJ/mol # Calculated enthalpy of reaction Al +# Enthalpy of formation: 0 kJ/mol -analytic -1.8752e+2 -4.6187e-2 5.7127e+4 6.627e+1 -3.8952e+5 # -Range: 0-300 Al2(SO4)3 Al2(SO4)3 = 2 Al+3 + 3 SO4-2 log_k 19.0535 - -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 -# Enthalpy of formation: -3441.04 kJ/mol + -delta_H -364.566 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3 +# Enthalpy of formation: -3441.04 kJ/mol -analytic -6.1001e+2 -2.4268e-1 2.9194e+4 2.4383e+2 4.5573e+2 # -Range: 0-300 Al2(SO4)3:6H2O Al2(SO4)3:6H2O = 2 Al+3 + 3 SO4-2 + 6 H2O log_k 1.6849 - -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O -# Enthalpy of formation: -5312.06 kJ/mol + -delta_H -208.575 kJ/mol # Calculated enthalpy of reaction Al2(SO4)3:6H2O +# Enthalpy of formation: -5312.06 kJ/mol -analytic -7.1642e+2 -2.4552e-1 2.6064e+4 2.8441e+2 4.0691e+2 # -Range: 0-300 AlF3 AlF3 = Al+3 + 3 F- log_k -17.2089 - -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 -# Enthalpy of formation: -1510.4 kJ/mol + -delta_H -34.0441 kJ/mol # Calculated enthalpy of reaction AlF3 +# Enthalpy of formation: -1510.4 kJ/mol -analytic -3.9865e+2 -1.3388e-1 1.0211e+4 1.5642e+2 1.5945e+2 # -Range: 0-300 Alabandite MnS + H+ = HS- + Mn+2 log_k -0.3944 - -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite -# Enthalpy of formation: -51 kcal/mol + -delta_H -23.3216 kJ/mol # Calculated enthalpy of reaction Alabandite +# Enthalpy of formation: -51 kcal/mol -analytic -1.5515e+2 -4.882e-2 4.9049e+3 6.1765e+1 7.6583e+1 # -Range: 0-300 Alamosite PbSiO3 + 2 H+ = H2O + Pb+2 + SiO2 log_k 5.6733 - -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite -# Enthalpy of formation: -1146.1 kJ/mol + -delta_H -16.5164 kJ/mol # Calculated enthalpy of reaction Alamosite +# Enthalpy of formation: -1146.1 kJ/mol -analytic 2.9941e+2 6.7871e-2 -8.1706e+3 -1.1582e+2 -1.3885e+2 # -Range: 0-200 Albite NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite -# Enthalpy of formation: -939.68 kcal/mol + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite +# Enthalpy of formation: -939.68 kcal/mol -analytic -1.1694e+1 1.4429e-2 1.3784e+4 -7.2866e+0 -1.6136e+6 # -Range: 0-300 Albite_high NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 log_k 4.0832 - -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high -# Enthalpy of formation: -937.05 kcal/mol + -delta_H -62.8562 kJ/mol # Calculated enthalpy of reaction Albite_high +# Enthalpy of formation: -937.05 kcal/mol -analytic -1.8957e+1 1.3726e-2 1.4801e+4 -4.9732e+0 -1.6442e+6 # -Range: 0-300 Albite_low NaAlSi3O8 + 4 H+ = Al+3 + Na+ + 2 H2O + 3 SiO2 log_k 2.7645 - -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low -# Enthalpy of formation: -939.68 kcal/mol + -delta_H -51.8523 kJ/mol # Calculated enthalpy of reaction Albite_low +# Enthalpy of formation: -939.68 kcal/mol -analytic -1.286e+1 1.4481e-2 1.3913e+4 -6.9417e+0 -1.6256e+6 # -Range: 0-300 Alstonite BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3- log_k 2.5843 - -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Alstonite +# Enthalpy of formation: 0 kcal/mol Alum-K KAl(SO4)2:12H2O = Al+3 + K+ + 2 SO4-2 + 12 H2O log_k -4.8818 - -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K -# Enthalpy of formation: -1447 kcal/mol + -delta_H 14.4139 kJ/mol # Calculated enthalpy of reaction Alum-K +# Enthalpy of formation: -1447 kcal/mol -analytic -8.8025e+2 -2.5706e-1 2.2399e+4 3.5434e+2 3.4978e+2 # -Range: 0-300 Alunite KAl3(OH)6(SO4)2 + 6 H+ = K+ + 2 SO4-2 + 3 Al+3 + 6 H2O log_k -0.3479 - -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite -# Enthalpy of formation: -1235.6 kcal/mol + -delta_H -231.856 kJ/mol # Calculated enthalpy of reaction Alunite +# Enthalpy of formation: -1235.6 kcal/mol -analytic -6.8581e+2 -2.2455e-1 2.6886e+4 2.6758e+2 4.1973e+2 # -Range: 0-300 Am Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O log_k 169.39 - -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am -# Enthalpy of formation: 0 kJ/mol + -delta_H -1036.36 kJ/mol # Calculated enthalpy of reaction Am +# Enthalpy of formation: 0 kJ/mol -analytic -6.7924e+0 -8.9873e-3 5.3327e+4 0e+0 0e+0 # -Range: 0-300 Am(OH)3 Am(OH)3 + 3 H+ = Am+3 + 3 H2O log_k 15.2218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3 +# Enthalpy of formation: 0 kcal/mol Am(OH)3(am) Am(OH)3 + 3 H+ = Am+3 + 3 H2O log_k 17.0217 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Am2(CO3)3 Am2(CO3)3 + 3 H+ = 2 Am+3 + 3 HCO3- log_k -2.3699 - -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Am2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Am2C3 Am2C3 + 4.5 O2 + 3 H+ = 2 Am+3 + 3 HCO3- log_k 503.9594 - -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 -# Enthalpy of formation: -151 kJ/mol + -delta_H -3097.6 kJ/mol # Calculated enthalpy of reaction Am2C3 +# Enthalpy of formation: -151 kJ/mol -analytic 3.3907e+2 -4.2636e-3 1.4463e+5 -1.2891e+2 2.4559e+3 # -Range: 0-200 Am2O3 Am2O3 + 6 H+ = 2 Am+3 + 3 H2O log_k 51.7905 - -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 -# Enthalpy of formation: -1690.4 kJ/mol + -delta_H -400.515 kJ/mol # Calculated enthalpy of reaction Am2O3 +# Enthalpy of formation: -1690.4 kJ/mol -analytic -9.2044e+1 -1.8883e-2 2.3028e+4 2.9192e+1 3.5935e+2 # -Range: 0-300 AmBr3 AmBr3 = Am+3 + 3 Br- log_k 21.7826 - -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 -# Enthalpy of formation: -810 kJ/mol + -delta_H -171.21 kJ/mol # Calculated enthalpy of reaction AmBr3 +# Enthalpy of formation: -810 kJ/mol -analytic 1.0121e+1 -3.0622e-2 6.1964e+3 0e+0 0e+0 # -Range: 0-200 AmCl3 AmCl3 = Am+3 + 3 Cl- log_k 14.3513 - -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 -# Enthalpy of formation: -977.8 kJ/mol + -delta_H -140.139 kJ/mol # Calculated enthalpy of reaction AmCl3 +# Enthalpy of formation: -977.8 kJ/mol -analytic -1.5e+1 -3.6701e-2 5.2281e+3 9.1942e+0 8.8785e+1 # -Range: 0-200 AmF3 AmF3 = Am+3 + 3 F- log_k -13.119 - -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 -# Enthalpy of formation: -1588 kJ/mol + -delta_H -34.7428 kJ/mol # Calculated enthalpy of reaction AmF3 +# Enthalpy of formation: -1588 kJ/mol -analytic -4.0514e+1 -3.7312e-2 4.1626e+2 1.4999e+1 7.0827e+0 # -Range: 0-200 AmF4 AmF4 = Am+4 + 4 F- log_k -25.1354 - -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 -# Enthalpy of formation: -1710 kJ/mol + -delta_H -37.3904 kJ/mol # Calculated enthalpy of reaction AmF4 +# Enthalpy of formation: -1710 kJ/mol -analytic -4.9592e+1 -4.521e-2 -9.7251e+1 1.5457e+1 -1.6348e+0 # -Range: 0-200 AmH2 AmH2 + 2 H+ + O2 = Am+2 + 2 H2O log_k 128.4208 - -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 -# Enthalpy of formation: -175.8 kJ/mol + -delta_H -738.376 kJ/mol # Calculated enthalpy of reaction AmH2 +# Enthalpy of formation: -175.8 kJ/mol -analytic 3.1175e+1 -1.4062e-2 3.6259e+4 -8.16e+0 5.6578e+2 # -Range: 0-300 AmI3 AmI3 = Am+3 + 3 I- log_k 24.7301 - -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 -# Enthalpy of formation: -612 kJ/mol + -delta_H -175.407 kJ/mol # Calculated enthalpy of reaction AmI3 +# Enthalpy of formation: -612 kJ/mol -analytic -1.3886e+1 -3.6651e-2 7.2094e+3 1.0247e+1 1.2243e+2 # -Range: 0-200 AmO2 AmO2 + 4 H+ = Am+4 + 2 H2O log_k -9.4203 - -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 -# Enthalpy of formation: -932.2 kJ/mol + -delta_H -45.4767 kJ/mol # Calculated enthalpy of reaction AmO2 +# Enthalpy of formation: -932.2 kJ/mol -analytic -7.4658e+1 -1.1661e-2 4.2059e+3 2.207e+1 6.565e+1 # -Range: 0-300 AmOBr AmOBr + 2 H+ = Am+3 + Br- + H2O log_k 13.7637 - -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr -# Enthalpy of formation: -893 kJ/mol + -delta_H -131.042 kJ/mol # Calculated enthalpy of reaction AmOBr +# Enthalpy of formation: -893 kJ/mol -analytic -4.4394e+1 -1.7071e-2 7.3438e+3 1.5605e+1 1.2472e+2 # -Range: 0-200 AmOCl AmOCl + 2 H+ = Am+3 + Cl- + H2O log_k 11.3229 - -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl -# Enthalpy of formation: -949.8 kJ/mol + -delta_H -119.818 kJ/mol # Calculated enthalpy of reaction AmOCl +# Enthalpy of formation: -949.8 kJ/mol -analytic -1.2101e+2 -4.1027e-2 8.6801e+3 4.6651e+1 1.3548e+2 # -Range: 0-300 AmOHCO3 AmOHCO3 + 2 H+ = Am+3 + H2O + HCO3- log_k 3.1519 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmOHCO3 +# Enthalpy of formation: 0 kcal/mol AmPO4(am) AmPO4 + H+ = Am+3 + HPO4-2 log_k -12.4682 - -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction AmPO4(am) +# Enthalpy of formation: 0 kcal/mol Amesite-14A Mg4Al4Si2O10(OH)8 + 20 H+ = 2 SiO2 + 4 Al+3 + 4 Mg+2 + 14 H2O log_k 75.4571 - -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A -# Enthalpy of formation: -2145.67 kcal/mol + -delta_H -797.098 kJ/mol # Calculated enthalpy of reaction Amesite-14A +# Enthalpy of formation: -2145.67 kcal/mol -analytic -5.4326e+2 -1.4144e-1 5.415e+4 1.9361e+2 8.4512e+2 # -Range: 0-300 Analcime Na.96Al.96Si2.04O6:H2O + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 2.04 SiO2 + 2.92 H2O log_k 6.1396 - -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime -# Enthalpy of formation: -3296.86 kJ/mol + -delta_H -75.844 kJ/mol # Calculated enthalpy of reaction Analcime +# Enthalpy of formation: -3296.86 kJ/mol -analytic -6.8694e+0 6.6052e-3 9.826e+3 -4.854e+0 -8.878e+5 # -Range: 0-300 Analcime-dehy Na.96Al.96Si2.04O6 + 3.84 H+ = 0.96 Al+3 + 0.96 Na+ + 1.92 H2O + 2.04 SiO2 log_k 12.5023 - -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy -# Enthalpy of formation: -2970.23 kJ/mol + -delta_H -116.641 kJ/mol # Calculated enthalpy of reaction Analcime-dehy +# Enthalpy of formation: -2970.23 kJ/mol -analytic -7.1134e+0 5.6181e-3 1.2185e+4 -5.0295e+0 -9.389e+5 # -Range: 0-300 Anatase TiO2 + 2 H2O = Ti(OH)4 log_k -8.5586 - -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase -# Enthalpy of formation: -939.942 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Anatase +# Enthalpy of formation: -939.942 kJ/mol Andalusite Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O log_k 15.9445 - -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite -# Enthalpy of formation: -615.866 kcal/mol + -delta_H -235.233 kJ/mol # Calculated enthalpy of reaction Andalusite +# Enthalpy of formation: -615.866 kcal/mol -analytic -7.1115e+1 -3.2234e-2 1.2308e+4 2.2357e+1 1.9208e+2 # -Range: 0-300 Andradite Ca3Fe2(SiO4)3 + 12 H+ = 2 Fe+3 + 3 Ca+2 + 3 SiO2 + 6 H2O log_k 33.3352 - -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite -# Enthalpy of formation: -1380.35 kcal/mol + -delta_H -301.173 kJ/mol # Calculated enthalpy of reaction Andradite +# Enthalpy of formation: -1380.35 kcal/mol -analytic 1.3884e+1 -2.3886e-2 1.5314e+4 -8.1606e+0 -4.2193e+5 # -Range: 0-300 Anglesite PbSO4 = Pb+2 + SO4-2 log_k -7.8527 - -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite -# Enthalpy of formation: -219.87 kcal/mol + -delta_H 11.255 kJ/mol # Calculated enthalpy of reaction Anglesite +# Enthalpy of formation: -219.87 kcal/mol -analytic -1.8583e+2 -7.3849e-2 2.8528e+3 7.6936e+1 4.457e+1 # -Range: 0-300 Anhydrite CaSO4 = Ca+2 + SO4-2 log_k -4.3064 - -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite -# Enthalpy of formation: -342.76 kcal/mol + -delta_H -18.577 kJ/mol # Calculated enthalpy of reaction Anhydrite +# Enthalpy of formation: -342.76 kcal/mol -analytic -2.0986e+2 -7.8823e-2 5.0969e+3 8.5642e+1 7.9594e+1 # -Range: 0-300 Annite KFe3AlSi3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Fe+2 + 3 SiO2 + 6 H2O log_k 29.4693 - -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite -# Enthalpy of formation: -1232.19 kcal/mol + -delta_H -259.964 kJ/mol # Calculated enthalpy of reaction Annite +# Enthalpy of formation: -1232.19 kcal/mol -analytic -4.0186e+1 -1.4238e-2 1.8929e+4 7.9859e+0 -8.4343e+5 # -Range: 0-300 Anorthite CaAl2(SiO4)2 + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 4 H2O log_k 26.578 - -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite -# Enthalpy of formation: -1007.55 kcal/mol + -delta_H -303.039 kJ/mol # Calculated enthalpy of reaction Anorthite +# Enthalpy of formation: -1007.55 kcal/mol -analytic 3.9717e-1 -1.8751e-2 1.4897e+4 -6.3078e+0 -2.3885e+5 # -Range: 0-300 Antarcticite CaCl2:6H2O = Ca+2 + 2 Cl- + 6 H2O log_k 4.0933 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Antarcticite +# Enthalpy of formation: 0 kcal/mol Anthophyllite Mg7Si8O22(OH)2 + 14 H+ = 7 Mg+2 + 8 H2O + 8 SiO2 log_k 66.7965 - -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite -# Enthalpy of formation: -2888.75 kcal/mol + -delta_H -483.486 kJ/mol # Calculated enthalpy of reaction Anthophyllite +# Enthalpy of formation: -2888.75 kcal/mol -analytic -1.2865e+2 1.9705e-2 5.4853e+4 1.9444e+1 -3.808e+6 # -Range: 0-300 @@ -10141,1184 +10141,1184 @@ Antigorite # Mg48Si24O85(OH)62 +96.0000 H+ = + 34.0000 SiO2 + 48.0000 Mg++ + 79.0000 H2O Mg48Si34O85(OH)62 + 96 H+ = 34 SiO2 + 48 Mg+2 + 79 H2O log_k 477.1943 - -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite -# Enthalpy of formation: -17070.9 kcal/mol + -delta_H -3364.43 kJ/mol # Calculated enthalpy of reaction Antigorite +# Enthalpy of formation: -17070.9 kcal/mol -analytic -8.163e+2 -6.778e-2 2.5998e+5 2.2029e+2 -9.3275e+6 # -Range: 0-300 Antlerite Cu3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cu+2 + 4 H2O log_k 8.7302 - -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Antlerite +# Enthalpy of formation: 0 kcal/mol Aphthitalite NaK3(SO4)2 = Na+ + 2 SO4-2 + 3 K+ log_k -3.8878 - -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Aphthitalite +# Enthalpy of formation: 0 kcal/mol Aragonite CaCO3 + H+ = Ca+2 + HCO3- log_k 1.9931 - -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite -# Enthalpy of formation: -288.531 kcal/mol + -delta_H -25.8027 kJ/mol # Calculated enthalpy of reaction Aragonite +# Enthalpy of formation: -288.531 kcal/mol -analytic -1.4934e+2 -4.8043e-2 4.9089e+3 6.0284e+1 7.6644e+1 # -Range: 0-300 Arcanite K2SO4 = SO4-2 + 2 K+ log_k -1.8008 - -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite -# Enthalpy of formation: -1437.78 kJ/mol + -delta_H 23.836 kJ/mol # Calculated enthalpy of reaction Arcanite +# Enthalpy of formation: -1437.78 kJ/mol -analytic -1.6428e+2 -6.7762e-2 1.9879e+3 7.1116e+1 3.1067e+1 # -Range: 0-300 Arsenolite As2O3 + 3 H2O = 2 H+ + 2 H2AsO3- log_k -19.8365 - -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite -# Enthalpy of formation: -656.619 kJ/mol + -delta_H 84.5449 kJ/mol # Calculated enthalpy of reaction Arsenolite +# Enthalpy of formation: -656.619 kJ/mol -analytic 5.1917e+0 -1.9397e-2 -6.0894e+3 4.7458e-1 -1.0341e+2 # -Range: 0-200 Arsenopyrite FeAsS + 1.5 H2O + 0.5 H+ = 0.5 AsH3 + 0.5 H2AsO3- + Fe+2 + HS- log_k -14.4453 - -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite -# Enthalpy of formation: -42.079 kJ/mol + -delta_H 28.0187 kJ/mol # Calculated enthalpy of reaction Arsenopyrite +# Enthalpy of formation: -42.079 kJ/mol Artinite Mg2CO3(OH)2:3H2O + 3 H+ = HCO3- + 2 Mg+2 + 5 H2O log_k 19.656 - -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite -# Enthalpy of formation: -698.043 kcal/mol + -delta_H -130.432 kJ/mol # Calculated enthalpy of reaction Artinite +# Enthalpy of formation: -698.043 kcal/mol -analytic -2.8614e+2 -6.7344e-2 1.523e+4 1.1104e+2 2.3773e+2 # -Range: 0-300 As As + 1.5 H2O + 0.75 O2 = H+ + H2AsO3- log_k 42.7079 - -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As -# Enthalpy of formation: 0 kJ/mol + -delta_H -276.937 kJ/mol # Calculated enthalpy of reaction As +# Enthalpy of formation: 0 kJ/mol -analytic -3.47e+1 -3.1772e-2 1.3788e+4 1.6411e+1 2.1517e+2 # -Range: 0-300 As2O5 As2O5 + 3 H2O = 2 H+ + 2 H2AsO4- log_k 2.1601 - -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 -# Enthalpy of formation: -924.87 kJ/mol + -delta_H -36.7345 kJ/mol # Calculated enthalpy of reaction As2O5 +# Enthalpy of formation: -924.87 kJ/mol -analytic -1.4215e+2 -6.3459e-2 4.1222e+3 6.0369e+1 6.4365e+1 # -Range: 0-300 As4O6(cubi) As4O6 + 6 H2O = 4 H+ + 4 H2AsO3- log_k -39.7636 - -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) -# Enthalpy of formation: -1313.94 kJ/mol + -delta_H 169.792 kJ/mol # Calculated enthalpy of reaction As4O6(cubi) +# Enthalpy of formation: -1313.94 kJ/mol -analytic -2.63e+2 -1.1822e-1 -4.9004e+3 1.1108e+2 -7.6389e+1 # -Range: 0-300 As4O6(mono) As4O6 + 6 H2O = 4 H+ + 4 H2AsO3- log_k -40.0375 - -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) -# Enthalpy of formation: -1309.6 kJ/mol + -delta_H 165.452 kJ/mol # Calculated enthalpy of reaction As4O6(mono) +# Enthalpy of formation: -1309.6 kJ/mol -analytic 9.2518e+0 -3.8823e-2 -1.1985e+4 9.9966e-1 -2.0352e+2 # -Range: 0-200 Atacamite Cu4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Cu+2 + 6 H2O log_k 14.2836 - -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite -# Enthalpy of formation: -1654.43 kJ/mol + -delta_H -132.001 kJ/mol # Calculated enthalpy of reaction Atacamite +# Enthalpy of formation: -1654.43 kJ/mol -analytic -2.6623e+2 -4.8121e-2 1.5315e+4 9.8395e+1 2.6016e+2 # -Range: 0-200 Au Au + H+ + 0.25 O2 = 0.5 H2O + Au+ log_k -7.0864 - -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au -# Enthalpy of formation: 0 kcal/mol + -delta_H 59.189 kJ/mol # Calculated enthalpy of reaction Au +# Enthalpy of formation: 0 kcal/mol -analytic -7.661e-1 -2.852e-3 -3.0861e+3 1.9705e+0 -4.8156e+1 # -Range: 0-300 Autunite-H H2(UO2)2(PO4)2 = 2 HPO4-2 + 2 UO2+2 log_k -25.3372 - -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H -# Enthalpy of formation: -4590.3 kJ/mol + -delta_H -31.8599 kJ/mol # Calculated enthalpy of reaction Autunite-H +# Enthalpy of formation: -4590.3 kJ/mol -analytic -3.2179e+1 -3.8038e-2 -6.8629e+2 8.2724e+0 -1.1644e+1 # -Range: 0-200 Azurite Cu3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Cu+2 log_k 9.1607 - -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite -# Enthalpy of formation: -390.1 kcal/mol + -delta_H -122.298 kJ/mol # Calculated enthalpy of reaction Azurite +# Enthalpy of formation: -390.1 kcal/mol -analytic -4.4042e+2 -1.1934e-1 1.8053e+4 1.7158e+2 2.8182e+2 # -Range: 0-300 B B + 1.5 H2O + 0.75 O2 = B(OH)3 log_k 109.5654 - -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B -# Enthalpy of formation: 0 kJ/mol + -delta_H -636.677 kJ/mol # Calculated enthalpy of reaction B +# Enthalpy of formation: 0 kJ/mol -analytic 8.0471e+1 1.2577e-3 2.9653e+4 -2.8593e+1 4.6268e+2 # -Range: 0-300 B2O3 B2O3 + 3 H2O = 2 B(OH)3 log_k 5.5464 - -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 -# Enthalpy of formation: -1273.5 kJ/mol + -delta_H -18.0548 kJ/mol # Calculated enthalpy of reaction B2O3 +# Enthalpy of formation: -1273.5 kJ/mol -analytic 9.0905e+1 5.5365e-3 -2.6629e+3 -3.1553e+1 -4.1578e+1 # -Range: 0-300 Ba Ba + 2 H+ + 0.5 O2 = Ba+2 + H2O log_k 141.2465 - -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba -# Enthalpy of formation: 0 kJ/mol + -delta_H -817.416 kJ/mol # Calculated enthalpy of reaction Ba +# Enthalpy of formation: 0 kJ/mol -analytic -2.5033e+1 -1.3917e-2 4.2849e+4 1.0786e+1 6.6863e+2 # -Range: 0-300 Ba(OH)2:8H2O Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O log_k 24.4911 - -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O -# Enthalpy of formation: -3340.59 kJ/mol + -delta_H -55.4363 kJ/mol # Calculated enthalpy of reaction Ba(OH)2:8H2O +# Enthalpy of formation: -3340.59 kJ/mol -analytic -2.3888e+2 -1.5791e-3 1.4097e+4 8.7518e+1 2.3947e+2 # -Range: 0-200 Ba2Si3O8 Ba2Si3O8 + 4 H+ = 2 Ba+2 + 2 H2O + 3 SiO2 log_k 23.3284 - -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 -# Enthalpy of formation: -4184.73 kJ/mol + -delta_H -95.3325 kJ/mol # Calculated enthalpy of reaction Ba2Si3O8 +# Enthalpy of formation: -4184.73 kJ/mol -analytic -8.7226e+1 9.3125e-3 2.3147e+4 2.2012e+1 -2.1714e+6 # -Range: 0-300 Ba2SiO4 Ba2SiO4 + 4 H+ = SiO2 + 2 Ba+2 + 2 H2O log_k 44.593 - -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 -# Enthalpy of formation: -2287.46 kJ/mol + -delta_H -237.206 kJ/mol # Calculated enthalpy of reaction Ba2SiO4 +# Enthalpy of formation: -2287.46 kJ/mol -analytic -7.035e+0 -5.1744e-3 1.4786e+4 3.1091e+0 -3.6972e+5 # -Range: 0-300 Ba2U2O7 Ba2U2O7 + 6 H+ = 2 Ba+2 + 2 UO2+ + 3 H2O log_k 36.4635 - -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 -# Enthalpy of formation: -3740 kJ/mol + -delta_H -243.057 kJ/mol # Calculated enthalpy of reaction Ba2U2O7 +# Enthalpy of formation: -3740 kJ/mol -analytic -9.2562e+1 5.3866e-3 1.6852e+4 2.8647e+1 2.8621e+2 # -Range: 0-200 Ba3UO6 Ba3UO6 + 8 H+ = UO2+2 + 3 Ba+2 + 4 H2O log_k 94.3709 - -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 -# Enthalpy of formation: -3210.4 kJ/mol + -delta_H -564.885 kJ/mol # Calculated enthalpy of reaction Ba3UO6 +# Enthalpy of formation: -3210.4 kJ/mol -analytic -1.3001e+2 -1.7395e-2 3.3977e+4 4.6715e+1 5.7703e+2 # -Range: 0-200 BaBr2 BaBr2 = Ba+2 + 2 Br- log_k 5.6226 - -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 -# Enthalpy of formation: -757.262 kJ/mol + -delta_H -23.3887 kJ/mol # Calculated enthalpy of reaction BaBr2 +# Enthalpy of formation: -757.262 kJ/mol -analytic -1.7689e+2 -7.1918e-2 4.7187e+3 7.601e+1 7.3683e+1 # -Range: 0-300 BaBr2:2H2O BaBr2:2H2O = Ba+2 + 2 Br- + 2 H2O log_k 2.2523 - -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O -# Enthalpy of formation: -1366.1 kJ/mol + -delta_H 13.7736 kJ/mol # Calculated enthalpy of reaction BaBr2:2H2O +# Enthalpy of formation: -1366.1 kJ/mol -analytic -1.5506e+1 -1.6281e-2 -8.5727e+2 1.0296e+1 -1.4552e+1 # -Range: 0-200 BaCl2 BaCl2 = Ba+2 + 2 Cl- log_k 2.2707 - -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 -# Enthalpy of formation: -858.647 kJ/mol + -delta_H -13.1563 kJ/mol # Calculated enthalpy of reaction BaCl2 +# Enthalpy of formation: -858.647 kJ/mol -analytic -2.0393e+2 -7.8925e-2 4.8846e+3 8.6204e+1 7.628e+1 # -Range: 0-300 BaCl2:2H2O BaCl2:2H2O = Ba+2 + 2 Cl- + 2 H2O log_k 0.2459 - -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O -# Enthalpy of formation: -1460.04 kJ/mol + -delta_H 16.558 kJ/mol # Calculated enthalpy of reaction BaCl2:2H2O +# Enthalpy of formation: -1460.04 kJ/mol -analytic -2.035e+2 -7.3577e-2 3.7914e+3 8.6051e+1 5.9221e+1 # -Range: 0-300 BaCl2:H2O BaCl2:H2O = Ba+2 + H2O + 2 Cl- log_k 0.8606 - -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O -# Enthalpy of formation: -1160.54 kJ/mol + -delta_H 2.89433 kJ/mol # Calculated enthalpy of reaction BaCl2:H2O +# Enthalpy of formation: -1160.54 kJ/mol -analytic -1.9572e+2 -7.3938e-2 4.0553e+3 8.2842e+1 6.3336e+1 # -Range: 0-300 BaCrO4 BaCrO4 = Ba+2 + CrO4-2 log_k -9.9322 - -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 -# Enthalpy of formation: -345.293 kcal/mol + -delta_H 25.9115 kJ/mol # Calculated enthalpy of reaction BaCrO4 +# Enthalpy of formation: -345.293 kcal/mol -analytic 2.3142e+1 -1.6617e-2 -3.6883e+3 -6.3687e+0 -6.264e+1 # -Range: 0-200 BaHPO4 BaHPO4 = Ba+2 + HPO4-2 log_k -7.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaHPO4 +# Enthalpy of formation: 0 kcal/mol BaI2 BaI2 = Ba+2 + 2 I- log_k 11.0759 - -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 -# Enthalpy of formation: -605.408 kJ/mol + -delta_H -46.0408 kJ/mol # Calculated enthalpy of reaction BaI2 +# Enthalpy of formation: -605.408 kJ/mol -analytic -1.7511e+2 -7.2206e-2 5.8696e+3 7.5974e+1 9.1641e+1 # -Range: 0-300 BaMnO4 BaMnO4 = Ba+2 + MnO4-2 log_k -10.09 - -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction BaMnO4 +# Enthalpy of formation: 0 kcal/mol BaO BaO + 2 H+ = Ba+2 + H2O log_k 47.8036 - -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO -# Enthalpy of formation: -553.298 kJ/mol + -delta_H -270.184 kJ/mol # Calculated enthalpy of reaction BaO +# Enthalpy of formation: -553.298 kJ/mol -analytic -7.3273e+1 -1.7149e-2 1.6811e+4 2.856e+1 -7.751e+4 # -Range: 0-300 BaS BaS + H+ = Ba+2 + HS- log_k 16.2606 - -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS -# Enthalpy of formation: -460.852 kJ/mol + -delta_H -92.9004 kJ/mol # Calculated enthalpy of reaction BaS +# Enthalpy of formation: -460.852 kJ/mol -analytic -1.1819e+2 -4.342e-2 7.4296e+3 4.9489e+1 1.1597e+2 # -Range: 0-300 BaSeO3 BaSeO3 = Ba+2 + SeO3-2 log_k -6.5615 - -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 -# Enthalpy of formation: -1041.27 kJ/mol + -delta_H -5.5658 kJ/mol # Calculated enthalpy of reaction BaSeO3 +# Enthalpy of formation: -1041.27 kJ/mol -analytic 2.9742e+1 -1.7073e-2 -2.4532e+3 -9.2936e+0 -4.1669e+1 # -Range: 0-200 BaSeO4 BaSeO4 = Ba+2 + SeO4-2 log_k -7.4468 - -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 -# Enthalpy of formation: -1145.77 kJ/mol + -delta_H 8.9782 kJ/mol # Calculated enthalpy of reaction BaSeO4 +# Enthalpy of formation: -1145.77 kJ/mol -analytic 2.4274e+1 -1.6289e-2 -2.852e+3 -6.9949e+0 -4.8439e+1 # -Range: 0-200 BaSiF6 BaSiF6 + 2 H2O = Ba+2 + SiO2 + 4 H+ + 6 F- log_k -32.1771 - -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 -# Enthalpy of formation: -2951.01 kJ/mol + -delta_H 95.2555 kJ/mol # Calculated enthalpy of reaction BaSiF6 +# Enthalpy of formation: -2951.01 kJ/mol -analytic -6.4766e+0 -3.841e-2 0e+0 0e+0 -1.2701e+6 # -Range: 0-200 BaU2O7 BaU2O7 + 6 H+ = Ba+2 + 2 UO2+2 + 3 H2O log_k 21.9576 - -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 -# Enthalpy of formation: -3237.2 kJ/mol + -delta_H -195.959 kJ/mol # Calculated enthalpy of reaction BaU2O7 +# Enthalpy of formation: -3237.2 kJ/mol -analytic -1.2254e+2 -1.0941e-2 1.4452e+4 4.0125e+1 2.4546e+2 # -Range: 0-200 BaUO4 BaUO4 + 4 H+ = Ba+2 + UO2+2 + 2 H2O log_k 18.2007 - -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 -# Enthalpy of formation: -1993.8 kJ/mol + -delta_H -134.521 kJ/mol # Calculated enthalpy of reaction BaUO4 +# Enthalpy of formation: -1993.8 kJ/mol -analytic -6.7113e+1 -1.634e-2 8.7592e+3 2.4571e+1 1.367e+2 # -Range: 0-300 BaZrO3 BaZrO3 + 4 H+ = Ba+2 + H2O + Zr(OH)2+2 log_k -94.4716 - -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 -# Enthalpy of formation: -578.27 kcal/mol + -delta_H 505.159 kJ/mol # Calculated enthalpy of reaction BaZrO3 +# Enthalpy of formation: -578.27 kcal/mol -analytic -5.3606e+1 -1.0096e-2 -2.4894e+4 1.8446e+1 -4.2271e+2 # -Range: 0-200 Baddeleyite ZrO2 + 2 H+ = Zr(OH)2+2 log_k -7.9405 - -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite -# Enthalpy of formation: -1100.56 kJ/mol + -delta_H 9.72007 kJ/mol # Calculated enthalpy of reaction Baddeleyite +# Enthalpy of formation: -1100.56 kJ/mol -analytic -2.5188e-1 -4.6374e-3 -1.0635e+3 -1.1055e+0 -1.6595e+1 # -Range: 0-300 Barite BaSO4 = Ba+2 + SO4-2 log_k -9.9711 - -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite -# Enthalpy of formation: -352.1 kcal/mol + -delta_H 25.9408 kJ/mol # Calculated enthalpy of reaction Barite +# Enthalpy of formation: -352.1 kcal/mol -analytic -1.8747e+2 -7.5521e-2 2.079e+3 7.7998e+1 3.2497e+1 # -Range: 0-300 Barytocalcite BaCa(CO3)2 + 2 H+ = Ba+2 + Ca+2 + 2 HCO3- log_k 2.742 - -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Barytocalcite +# Enthalpy of formation: 0 kcal/mol Bassanite CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 log_k -3.6615 - -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite -# Enthalpy of formation: -1576.89 kJ/mol + -delta_H -18.711 kJ/mol # Calculated enthalpy of reaction Bassanite +# Enthalpy of formation: -1576.89 kJ/mol -analytic -2.201e+2 -8.023e-2 5.5092e+3 8.9651e+1 8.6031e+1 # -Range: 0-300 Bassetite Fe(UO2)2(PO4)2 + 2 H+ = Fe+2 + 2 HPO4-2 + 2 UO2+2 log_k -17.724 - -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite -# Enthalpy of formation: -1099.33 kcal/mol + -delta_H -114.841 kJ/mol # Calculated enthalpy of reaction Bassetite +# Enthalpy of formation: -1099.33 kcal/mol -analytic -5.7788e+1 -4.54e-2 4.0119e+3 1.6216e+1 6.8147e+1 # -Range: 0-200 Be Be + 2 H+ + 0.5 O2 = Be+2 + H2O log_k 104.2077 - -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be -# Enthalpy of formation: 0 kJ/mol + -delta_H -662.608 kJ/mol # Calculated enthalpy of reaction Be +# Enthalpy of formation: 0 kJ/mol -analytic -9.396e+1 -2.4749e-2 3.6714e+4 3.3295e+1 5.7291e+2 # -Range: 0-300 Be13U Be13U + 30 H+ + 7.5 O2 = U+4 + 13 Be+2 + 15 H2O log_k 1504.535 - -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U -# Enthalpy of formation: -163.6 kJ/mol + -delta_H -9601.04 kJ/mol # Calculated enthalpy of reaction Be13U +# Enthalpy of formation: -163.6 kJ/mol -analytic -1.2388e+3 -3.2848e-1 5.2816e+5 4.3222e+2 8.2419e+3 # -Range: 0-300 Beidellite-Ca Ca.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.5914 - -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca -# Enthalpy of formation: -1370.66 kcal/mol + -delta_H -162.403 kJ/mol # Calculated enthalpy of reaction Beidellite-Ca +# Enthalpy of formation: -1370.66 kcal/mol -analytic 2.3887e+1 4.4178e-3 1.5296e+4 -2.2343e+1 -1.4025e+6 # -Range: 0-300 Beidellite-Cs Cs.33Si3.67Al2.33O10(OH)2 + 7.32 H+ = 0.33 Cs+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.1541 - -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs -# Enthalpy of formation: -1372.59 kcal/mol + -delta_H -149.851 kJ/mol # Calculated enthalpy of reaction Beidellite-Cs +# Enthalpy of formation: -1372.59 kcal/mol -analytic 2.1244e+1 2.1705e-3 1.4504e+4 -2.025e+1 -1.3712e+6 # -Range: 0-300 Beidellite-H H.33Al2.33Si3.67O10(OH)2 + 6.99 H+ = 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 4.6335 - -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H -# Enthalpy of formation: -1351.1 kcal/mol + -delta_H -154.65 kJ/mol # Calculated enthalpy of reaction Beidellite-H +# Enthalpy of formation: -1351.1 kcal/mol -analytic 5.407e+0 3.4064e-3 1.6284e+4 -1.6028e+1 -1.5014e+6 # -Range: 0-300 Beidellite-K K.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 K+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.3088 - -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K -# Enthalpy of formation: -1371.9 kcal/mol + -delta_H -150.834 kJ/mol # Calculated enthalpy of reaction Beidellite-K +# Enthalpy of formation: -1371.9 kcal/mol -analytic 1.0792e+1 3.4419e-3 1.576e+4 -1.7333e+1 -1.4779e+6 # -Range: 0-300 Beidellite-Mg Mg.165Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Mg+2 + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.5537 - -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg -# Enthalpy of formation: -1366.89 kcal/mol + -delta_H -165.455 kJ/mol # Calculated enthalpy of reaction Beidellite-Mg +# Enthalpy of formation: -1366.89 kcal/mol -analytic 1.3375e+1 3.042e-3 1.5947e+4 -1.8728e+1 -1.4242e+6 # -Range: 0-300 Beidellite-Na Na.33Al2.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Na+ + 2.33 Al+3 + 3.67 SiO2 + 4.66 H2O log_k 5.6473 - -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na -# Enthalpy of formation: -1369.76 kcal/mol + -delta_H -155.846 kJ/mol # Calculated enthalpy of reaction Beidellite-Na +# Enthalpy of formation: -1369.76 kcal/mol -analytic 1.1504e+1 3.9871e-3 1.5818e+4 -1.7762e+1 -1.4485e+6 # -Range: 0-300 Berlinite AlPO4 + H+ = Al+3 + HPO4-2 log_k -7.2087 - -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite -# Enthalpy of formation: -1733.85 kJ/mol + -delta_H -96.6313 kJ/mol # Calculated enthalpy of reaction Berlinite +# Enthalpy of formation: -1733.85 kJ/mol -analytic -2.8134e+2 -9.9933e-2 1.0308e+4 1.0883e+2 1.6094e+2 # -Range: 0-300 Berndtite SnS2 = S2-2 + Sn+2 log_k -34.5393 - -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite -# Enthalpy of formation: -36.7 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Berndtite +# Enthalpy of formation: -36.7 kcal/mol -analytic -2.0311e+2 -7.6462e-2 -4.9879e+3 8.4082e+1 -7.7772e+1 # -Range: 0-300 Bieberite CoSO4:7H2O = Co+2 + SO4-2 + 7 H2O log_k -2.5051 - -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite -# Enthalpy of formation: -2980.02 kJ/mol + -delta_H 11.3885 kJ/mol # Calculated enthalpy of reaction Bieberite +# Enthalpy of formation: -2980.02 kJ/mol -analytic -2.6405e+2 -7.2497e-2 6.6673e+3 1.0538e+2 1.0411e+2 # -Range: 0-300 Birnessite Mn8O14:5H2O + 4 H+ = 3 MnO4-2 + 5 Mn+2 + 7 H2O log_k -85.5463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Birnessite +# Enthalpy of formation: 0 kcal/mol Bischofite MgCl2:6H2O = Mg+2 + 2 Cl- + 6 H2O log_k 4.3923 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Bischofite +# Enthalpy of formation: 0 kcal/mol Bixbyite Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O log_k -0.9655 - -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite -# Enthalpy of formation: -958.971 kJ/mol + -delta_H -190.545 kJ/mol # Calculated enthalpy of reaction Bixbyite +# Enthalpy of formation: -958.971 kJ/mol -analytic -1.16e+2 -2.8056e-3 1.3418e+4 2.8639e+1 2.0941e+2 # -Range: 0-300 Bloedite Na2Mg(SO4)2:4H2O = Mg+2 + 2 Na+ + 2 SO4-2 + 4 H2O log_k -2.4777 - -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite +# Enthalpy of formation: 0 kcal/mol Boehmite AlO2H + 3 H+ = Al+3 + 2 H2O log_k 7.5642 - -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite -# Enthalpy of formation: -238.24 kcal/mol + -delta_H -113.282 kJ/mol # Calculated enthalpy of reaction Boehmite +# Enthalpy of formation: -238.24 kcal/mol -analytic -1.2196e+2 -3.1138e-2 8.8643e+3 4.4075e+1 1.3835e+2 # -Range: 0-300 Boltwoodite K(H3O)(UO2)SiO4 + 3 H+ = K+ + SiO2 + UO2+2 + 3 H2O log_k 14.8857 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite +# Enthalpy of formation: 0 kcal/mol Boltwoodite-Na Na.7K.3(H3O)(UO2)SiO4:H2O + 3 H+ = 0.3 K+ + 0.7 Na+ + SiO2 + UO2+2 + 4 H2O log_k 14.5834 - -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Boltwoodite-Na +# Enthalpy of formation: 0 kcal/mol Borax Na2(B4O5(OH)4):8H2O + 2 H+ = 2 Na+ + 4 B(OH)3 + 5 H2O log_k 12.0395 - -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax -# Enthalpy of formation: -6288.44 kJ/mol + -delta_H 80.5145 kJ/mol # Calculated enthalpy of reaction Borax +# Enthalpy of formation: -6288.44 kJ/mol -analytic 7.8374e+1 1.9328e-2 -5.3279e+3 -2.1914e+1 -8.316e+1 # -Range: 0-300 Boric_acid B(OH)3 = B(OH)3 log_k -0.1583 - -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid -# Enthalpy of formation: -1094.8 kJ/mol + -delta_H 20.2651 kJ/mol # Calculated enthalpy of reaction Boric_acid +# Enthalpy of formation: -1094.8 kJ/mol -analytic 3.9122e+1 6.4058e-3 -2.2525e+3 -1.3592e+1 -3.516e+1 # -Range: 0-300 Bornite Cu5FeS4 + 4 H+ = Cu+2 + Fe+2 + 4 Cu+ + 4 HS- log_k -102.4369 - -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite -# Enthalpy of formation: -79.922 kcal/mol + -delta_H 530.113 kJ/mol # Calculated enthalpy of reaction Bornite +# Enthalpy of formation: -79.922 kcal/mol -analytic -7.0495e+2 -2.0082e-1 -9.1376e+3 2.8004e+2 -1.4238e+2 # -Range: 0-300 Brezinaite Cr3S4 + 4 H+ = Cr+2 + 2 Cr+3 + 4 HS- log_k 2.7883 - -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite -# Enthalpy of formation: -111.9 kcal/mol + -delta_H -216.731 kJ/mol # Calculated enthalpy of reaction Brezinaite +# Enthalpy of formation: -111.9 kcal/mol -analytic -7.0528e+1 -3.6568e-2 1.0598e+4 1.9665e+1 1.8e+2 # -Range: 0-200 Brochantite Cu4(SO4)(OH)6 + 6 H+ = SO4-2 + 4 Cu+2 + 6 H2O log_k 15.4363 - -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite -# Enthalpy of formation: -2198.72 kJ/mol + -delta_H -163.158 kJ/mol # Calculated enthalpy of reaction Brochantite +# Enthalpy of formation: -2198.72 kJ/mol -analytic -2.3609e+2 -3.9046e-2 1.597e+4 8.4701e+1 2.7127e+2 # -Range: 0-200 Bromellite BeO + 2 H+ = Be+2 + H2O log_k 1.1309 - -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite -# Enthalpy of formation: -609.4 kJ/mol + -delta_H -59.2743 kJ/mol # Calculated enthalpy of reaction Bromellite +# Enthalpy of formation: -609.4 kJ/mol -analytic 1.479e+2 -4.6004e-1 -3.2577e+4 4.0273e+1 -5.0837e+2 # -Range: 0-300 Brucite Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O log_k 16.298 - -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite -# Enthalpy of formation: -221.39 kcal/mol + -delta_H -111.34 kJ/mol # Calculated enthalpy of reaction Brucite +# Enthalpy of formation: -221.39 kcal/mol -analytic -1.028e+2 -1.9759e-2 9.018e+3 3.8282e+1 1.4075e+2 # -Range: 0-300 Brushite CaHPO4:2H2O = Ca+2 + HPO4-2 + 2 H2O log_k 6.55 - -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Brushite +# Enthalpy of formation: 0 kcal/mol Bunsenite NiO + 2 H+ = H2O + Ni+2 log_k 12.4719 - -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite -# Enthalpy of formation: -57.3 kcal/mol + -delta_H -100.069 kJ/mol # Calculated enthalpy of reaction Bunsenite +# Enthalpy of formation: -57.3 kcal/mol -analytic -8.1664e+1 -1.9796e-2 7.4064e+3 3.0385e+1 1.1559e+2 # -Range: 0-300 Burkeite Na6CO3(SO4)2 + H+ = HCO3- + 2 SO4-2 + 6 Na+ log_k 9.4866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Burkeite +# Enthalpy of formation: 0 kcal/mol C C + H2O + O2 = H+ + HCO3- log_k 64.1735 - -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C -# Enthalpy of formation: 0 kcal/mol + -delta_H -391.961 kJ/mol # Calculated enthalpy of reaction C +# Enthalpy of formation: 0 kcal/mol -analytic -3.5556e+1 -3.3691e-2 1.9774e+4 1.7548e+1 3.0856e+2 # -Range: 0-300 Ca Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O log_k 139.8465 - -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca -# Enthalpy of formation: 0 kJ/mol + -delta_H -822.855 kJ/mol # Calculated enthalpy of reaction Ca +# Enthalpy of formation: 0 kJ/mol -analytic -1.1328e+2 -2.6554e-2 4.7638e+4 4.1989e+1 -2.3545e+5 # -Range: 0-300 Ca-Al_Pyroxene CaAl2SiO6 + 8 H+ = Ca+2 + SiO2 + 2 Al+3 + 4 H2O log_k 35.9759 - -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene -# Enthalpy of formation: -783.793 kcal/mol + -delta_H -361.548 kJ/mol # Calculated enthalpy of reaction Ca-Al_Pyroxene +# Enthalpy of formation: -783.793 kcal/mol -analytic -1.4664e+2 -5.0409e-2 2.1045e+4 5.1318e+1 3.2843e+2 # -Range: 0-300 Ca2Al2O5:8H2O Ca2Al2O5:8H2O + 10 H+ = 2 Al+3 + 2 Ca+2 + 13 H2O log_k 59.5687 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Al2O5:8H2O +# Enthalpy of formation: 0 kcal/mol Ca2Cl2(OH)2:H2O Ca2Cl2(OH)2:H2O + 2 H+ = 2 Ca+2 + 2 Cl- + 3 H2O log_k 26.2901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2Cl2(OH)2:H2O +# Enthalpy of formation: 0 kcal/mol Ca2V2O7 Ca2V2O7 + H2O = 2 Ca+2 + 2 H+ + 2 VO4-3 log_k -39.7129 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 -# Enthalpy of formation: -3083.46 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca2V2O7 +# Enthalpy of formation: -3083.46 kJ/mol Ca3(AsO4)2 Ca3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Ca+2 log_k 17.816 - -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 -# Enthalpy of formation: -3298.41 kJ/mol + -delta_H -149.956 kJ/mol # Calculated enthalpy of reaction Ca3(AsO4)2 +# Enthalpy of formation: -3298.41 kJ/mol -analytic -1.4011e+2 -4.2945e-2 1.0981e+4 5.4107e+1 1.8652e+2 # -Range: 0-200 Ca3Al2O6 Ca3Al2O6 + 12 H+ = 2 Al+3 + 3 Ca+2 + 6 H2O log_k 113.046 - -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 -# Enthalpy of formation: -857.492 kcal/mol + -delta_H -833.336 kJ/mol # Calculated enthalpy of reaction Ca3Al2O6 +# Enthalpy of formation: -857.492 kcal/mol -analytic -2.7163e+2 -5.2897e-2 5.0815e+4 9.2946e+1 8.63e+2 # -Range: 0-200 Ca3V2O8 Ca3V2O8 = 2 VO4-3 + 3 Ca+2 log_k -18.3234 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 -# Enthalpy of formation: -3778.1 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca3V2O8 +# Enthalpy of formation: -3778.1 kJ/mol Ca4Al2Fe2O10 Ca4Al2Fe2O10 + 20 H+ = 2 Al+3 + 2 Fe+3 + 4 Ca+2 + 10 H2O log_k 140.505 - -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 -# Enthalpy of formation: -1211 kcal/mol + -delta_H -1139.86 kJ/mol # Calculated enthalpy of reaction Ca4Al2Fe2O10 +# Enthalpy of formation: -1211 kcal/mol -analytic -4.1808e+2 -8.2787e-2 7.0288e+4 1.4043e+2 1.1937e+3 # -Range: 0-200 Ca4Al2O7:13H2O Ca4Al2O7:13H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 20 H2O log_k 107.2537 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:13H2O +# Enthalpy of formation: 0 kcal/mol Ca4Al2O7:19H2O Ca4Al2O7:19H2O + 14 H+ = 2 Al+3 + 4 Ca+2 + 26 H2O log_k 103.6812 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Al2O7:19H2O +# Enthalpy of formation: 0 kcal/mol Ca4Cl2(OH)6:13H2O Ca4Cl2(OH)6:13H2O + 6 H+ = 2 Cl- + 4 Ca+2 + 19 H2O log_k 68.3283 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ca4Cl2(OH)6:13H2O +# Enthalpy of formation: 0 kcal/mol CaAl2O4 CaAl2O4 + 8 H+ = Ca+2 + 2 Al+3 + 4 H2O log_k 46.9541 - -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 -# Enthalpy of formation: -555.996 kcal/mol + -delta_H -436.952 kJ/mol # Calculated enthalpy of reaction CaAl2O4 +# Enthalpy of formation: -555.996 kcal/mol -analytic -3.0378e+2 -7.9356e-2 3.0096e+4 1.1049e+2 4.6971e+2 # -Range: 0-300 CaAl2O4:10H2O CaAl2O4:10H2O + 8 H+ = Ca+2 + 2 Al+3 + 14 H2O log_k 37.9946 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaAl2O4:10H2O +# Enthalpy of formation: 0 kcal/mol CaAl4O7 CaAl4O7 + 14 H+ = Ca+2 + 4 Al+3 + 7 H2O log_k 68.6138 - -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 -# Enthalpy of formation: -951.026 kcal/mol + -delta_H -718.464 kJ/mol # Calculated enthalpy of reaction CaAl4O7 +# Enthalpy of formation: -951.026 kcal/mol -analytic -3.1044e+2 -6.7078e-2 4.4566e+4 1.0085e+2 7.5689e+2 # -Range: 0-200 CaSO4:0.5H2O(beta) CaSO4:0.5H2O = 0.5 H2O + Ca+2 + SO4-2 log_k -3.4934 - -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) -# Enthalpy of formation: -1574.8 kJ/mol + -delta_H -20.804 kJ/mol # Calculated enthalpy of reaction CaSO4:0.5H2O(beta) +# Enthalpy of formation: -1574.8 kJ/mol -analytic -2.3054e+2 -8.2832e-2 5.9132e+3 9.3705e+1 9.2338e+1 # -Range: 0-300 CaSeO3:2H2O CaSeO3:2H2O = Ca+2 + SeO3-2 + 2 H2O log_k -4.6213 - -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O -# Enthalpy of formation: -384.741 kcal/mol + -delta_H -14.1963 kJ/mol # Calculated enthalpy of reaction CaSeO3:2H2O +# Enthalpy of formation: -384.741 kcal/mol -analytic -4.1771e+1 -2.0735e-2 9.787e+2 1.618e+1 1.6634e+1 # -Range: 0-200 CaSeO4 CaSeO4 = Ca+2 + SeO4-2 log_k -3.09 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaSeO4 +# Enthalpy of formation: 0 kcal/mol CaUO4 CaUO4 + 4 H+ = Ca+2 + UO2+2 + 2 H2O log_k 15.942 - -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 -# Enthalpy of formation: -2002.3 kJ/mol + -delta_H -131.46 kJ/mol # Calculated enthalpy of reaction CaUO4 +# Enthalpy of formation: -2002.3 kJ/mol -analytic -8.7902e+1 -1.981e-2 9.2354e+3 3.1832e+1 1.4414e+2 # -Range: 0-300 CaV2O6 CaV2O6 + 2 H2O = Ca+2 + 2 VO4-3 + 4 H+ log_k -51.3617 - -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 -# Enthalpy of formation: -2329.34 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CaV2O6 +# Enthalpy of formation: -2329.34 kJ/mol CaZrO3 CaZrO3 + 4 H+ = Ca+2 + H2O + Zr(OH)2+2 log_k -148.5015 - -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 -# Enthalpy of formation: -650.345 kcal/mol + -delta_H 801.282 kJ/mol # Calculated enthalpy of reaction CaZrO3 +# Enthalpy of formation: -650.345 kcal/mol -analytic -7.7908e+1 -1.4388e-2 -3.9635e+4 2.6932e+1 -6.7303e+2 # -Range: 0-200 Cadmoselite CdSe = Cd+2 + Se-2 log_k -33.8428 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite -# Enthalpy of formation: -34.6 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cadmoselite +# Enthalpy of formation: -34.6 kcal/mol -analytic -5.3432e+1 -1.3973e-2 -5.8989e+3 1.7591e+1 -9.2031e+1 # -Range: 0-300 Calcite CaCO3 + H+ = Ca+2 + HCO3- log_k 1.8487 - -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite -# Enthalpy of formation: -288.552 kcal/mol + -delta_H -25.7149 kJ/mol # Calculated enthalpy of reaction Calcite +# Enthalpy of formation: -288.552 kcal/mol -analytic -1.4978e+2 -4.837e-2 4.8974e+3 6.0458e+1 7.6464e+1 # -Range: 0-300 Calomel Hg2Cl2 = Hg2+2 + 2 Cl- log_k -17.8241 - -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel -# Enthalpy of formation: -265.37 kJ/mol + -delta_H 98.0267 kJ/mol # Calculated enthalpy of reaction Calomel +# Enthalpy of formation: -265.37 kJ/mol -analytic -4.8868e+1 -2.554e-2 -2.8439e+3 1.9475e+1 -4.8277e+1 # -Range: 0-200 Carnallite KMgCl3:6H2O = K+ + Mg+2 + 3 Cl- + 6 H2O log_k 4.2721 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnallite +# Enthalpy of formation: 0 kcal/mol Carnotite K2(UO2)2(VO4)2 = 2 K+ + 2 UO2+2 + 2 VO4-3 log_k -56.3811 - -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite -# Enthalpy of formation: -1173.9 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Carnotite +# Enthalpy of formation: -1173.9 kJ/mol Cassiterite SnO2 + 2 H+ = 0.5 O2 + H2O + Sn+2 log_k -46.1203 - -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite -# Enthalpy of formation: -138.8 kcal/mol + -delta_H 280.048 kJ/mol # Calculated enthalpy of reaction Cassiterite +# Enthalpy of formation: -138.8 kcal/mol -analytic -8.9264e+1 -1.5743e-2 -1.1497e+4 3.4917e+1 -1.7937e+2 # -Range: 0-300 Cattierite CoS2 = Co+2 + S2-2 log_k -29.9067 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite -# Enthalpy of formation: -36.589 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cattierite +# Enthalpy of formation: -36.589 kcal/mol -analytic -2.197e+2 -7.8585e-2 -1.9592e+3 8.8809e+1 -3.0507e+1 # -Range: 0-300 Cd Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O log_k 56.6062 - -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd -# Enthalpy of formation: 0 kJ/mol + -delta_H -355.669 kJ/mol # Calculated enthalpy of reaction Cd +# Enthalpy of formation: 0 kJ/mol -analytic -7.2027e+1 -2.025e-2 2.0474e+4 2.6814e+1 -3.2348e+4 # -Range: 0-300 Cd(BO2)2 Cd(BO2)2 + 2 H+ + 2 H2O = Cd+2 + 2 B(OH)3 log_k 9.8299 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(BO2)2 +# Enthalpy of formation: 0 kcal/mol Cd(IO3)2 Cd(IO3)2 = Cd+2 + 2 IO3- log_k -7.5848 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd(IO3)2 +# Enthalpy of formation: 0 kcal/mol Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O log_k 13.7382 - -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 -# Enthalpy of formation: -560.55 kJ/mol + -delta_H -87.0244 kJ/mol # Calculated enthalpy of reaction Cd(OH)2 +# Enthalpy of formation: -560.55 kJ/mol -analytic -7.7001e+1 -6.9251e-3 7.4684e+3 2.738e+1 1.2685e+2 # -Range: 0-200 Cd(OH)Cl Cd(OH)Cl + H+ = Cd+2 + Cl- + H2O log_k 3.5435 - -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl -# Enthalpy of formation: -498.427 kJ/mol + -delta_H -30.3888 kJ/mol # Calculated enthalpy of reaction Cd(OH)Cl +# Enthalpy of formation: -498.427 kJ/mol -analytic -4.5477e+1 -1.5809e-2 2.5333e+3 1.8279e+1 4.3035e+1 # -Range: 0-200 Cd3(AsO4)2 Cd3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cd+2 log_k 4.0625 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol Cd3(PO4)2 Cd3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cd+2 log_k -7.8943 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(PO4)2 +# Enthalpy of formation: 0 kcal/mol Cd3(SO4)(OH)4 Cd3(SO4)(OH)4 + 4 H+ = SO4-2 + 3 Cd+2 + 4 H2O log_k 22.5735 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)(OH)4 +# Enthalpy of formation: 0 kcal/mol Cd3(SO4)2(OH)2 Cd3(SO4)2(OH)2 + 2 H+ = 2 H2O + 2 SO4-2 + 3 Cd+2 log_k 6.718 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cd3(SO4)2(OH)2 +# Enthalpy of formation: 0 kcal/mol CdBr2 CdBr2 = Cd+2 + 2 Br- log_k -1.847 - -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 -# Enthalpy of formation: -316.229 kJ/mol + -delta_H -2.67548 kJ/mol # Calculated enthalpy of reaction CdBr2 +# Enthalpy of formation: -316.229 kJ/mol -analytic 1.3056e+0 -2.0628e-2 -1.3318e+3 3.0126e+0 -2.2616e+1 # -Range: 0-200 CdBr2:4H2O CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O log_k -2.3378 - -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O -# Enthalpy of formation: -1492.54 kJ/mol + -delta_H 30.2812 kJ/mol # Calculated enthalpy of reaction CdBr2:4H2O +# Enthalpy of formation: -1492.54 kJ/mol -analytic -1.0038e+2 -2.1045e-2 1.6896e+3 3.9864e+1 2.8726e+1 # -Range: 0-200 CdCl2 CdCl2 = Cd+2 + 2 Cl- log_k -0.6474 - -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 -# Enthalpy of formation: -391.518 kJ/mol + -delta_H -18.5391 kJ/mol # Calculated enthalpy of reaction CdCl2 +# Enthalpy of formation: -391.518 kJ/mol -analytic -1.523e+1 -2.4574e-2 -8.1017e+1 8.9599e+0 -1.3702e+0 # -Range: 0-200 CdCl2(NH3)2 CdCl2(NH3)2 = Cd+2 + 2 Cl- + 2 NH3 log_k -8.7864 - -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 -# Enthalpy of formation: -636.265 kJ/mol + -delta_H 63.534 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)2 +# Enthalpy of formation: -636.265 kJ/mol -analytic -5.5283e+1 -2.1791e-2 -2.115e+3 2.4279e+1 -3.5896e+1 # -Range: 0-200 CdCl2(NH3)4 CdCl2(NH3)4 = Cd+2 + 2 Cl- + 4 NH3 log_k -6.8044 - -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 -# Enthalpy of formation: -817.198 kJ/mol + -delta_H 81.7931 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)4 +# Enthalpy of formation: -817.198 kJ/mol -analytic -9.5682e+1 -1.8853e-2 -8.3875e+2 3.9322e+1 -1.421e+1 # -Range: 0-200 CdCl2(NH3)6 CdCl2(NH3)6 = Cd+2 + 2 Cl- + 6 NH3 log_k -4.7524 - -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 -# Enthalpy of formation: -995.376 kJ/mol + -delta_H 97.2971 kJ/mol # Calculated enthalpy of reaction CdCl2(NH3)6 +# Enthalpy of formation: -995.376 kJ/mol -analytic -1.3662e+2 -1.5941e-2 5.8572e+2 5.4415e+1 9.9937e+0 # -Range: 0-200 CdCl2:H2O CdCl2:H2O = Cd+2 + H2O + 2 Cl- log_k -1.6747 - -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O -# Enthalpy of formation: -688.446 kJ/mol + -delta_H -7.44943 kJ/mol # Calculated enthalpy of reaction CdCl2:H2O +# Enthalpy of formation: -688.446 kJ/mol -analytic -4.1097e+1 -2.4685e-2 5.2687e+2 1.8188e+1 8.9615e+0 # -Range: 0-200 CdCr2O4 CdCr2O4 + 8 H+ = Cd+2 + 2 Cr+3 + 4 H2O log_k 14.9969 - -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 -# Enthalpy of formation: -344.3 kcal/mol + -delta_H -255.676 kJ/mol # Calculated enthalpy of reaction CdCr2O4 +# Enthalpy of formation: -344.3 kcal/mol -analytic -1.7446e+2 -9.1086e-3 1.9223e+4 5.1605e+1 3.265e+2 # -Range: 0-200 CdF2 CdF2 = Cd+2 + 2 F- log_k -1.1464 - -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 -# Enthalpy of formation: -700.529 kJ/mol + -delta_H -46.064 kJ/mol # Calculated enthalpy of reaction CdF2 +# Enthalpy of formation: -700.529 kJ/mol -analytic -3.0654e+1 -2.479e-2 1.7893e+3 1.2482e+1 3.0395e+1 # -Range: 0-200 CdI2 CdI2 = Cd+2 + 2 I- log_k -3.4825 - -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 -# Enthalpy of formation: -203.419 kJ/mol + -delta_H 13.7164 kJ/mol # Calculated enthalpy of reaction CdI2 +# Enthalpy of formation: -203.419 kJ/mol -analytic -1.5446e+1 -2.4758e-2 -1.6422e+3 1.0041e+1 -2.7882e+1 # -Range: 0-200 CdS CdS + H+ = Cd+2 + HS- log_k -15.9095 - -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS -# Enthalpy of formation: -162.151 kJ/mol + -delta_H 70.1448 kJ/mol # Calculated enthalpy of reaction CdS +# Enthalpy of formation: -162.151 kJ/mol -analytic -2.9492e+1 -1.5181e-2 -3.4695e+3 1.2019e+1 -5.8907e+1 # -Range: 0-200 CdSO4 CdSO4 = Cd+2 + SO4-2 log_k -0.1061 - -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 -# Enthalpy of formation: -933.369 kJ/mol + -delta_H -52.1304 kJ/mol # Calculated enthalpy of reaction CdSO4 +# Enthalpy of formation: -933.369 kJ/mol -analytic 7.7104e+0 -1.7161e-2 8.7067e+2 -2.2763e+0 1.4783e+1 # -Range: 0-200 CdSO4:2.667H2O CdSO4:2.667H2O = Cd+2 + SO4-2 + 2.667 H2O log_k -1.8015 - -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O -# Enthalpy of formation: -1729.3 kJ/mol + -delta_H -18.5302 kJ/mol # Calculated enthalpy of reaction CdSO4:2.667H2O +# Enthalpy of formation: -1729.3 kJ/mol -analytic -5.0331e+1 -1.4983e-2 2.0271e+3 1.8665e+1 3.444e+1 # -Range: 0-200 CdSO4:H2O CdSO4:H2O = Cd+2 + H2O + SO4-2 log_k -1.6529 - -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O -# Enthalpy of formation: -1239.68 kJ/mol + -delta_H -31.6537 kJ/mol # Calculated enthalpy of reaction CdSO4:H2O +# Enthalpy of formation: -1239.68 kJ/mol -analytic -1.7142e+1 -1.7295e-2 9.9184e+2 6.9943e+0 1.6849e+1 # -Range: 0-200 CdSeO3 CdSeO3 = Cd+2 + SeO3-2 log_k -8.8086 - -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 -# Enthalpy of formation: -575.169 kJ/mol + -delta_H -9.92156 kJ/mol # Calculated enthalpy of reaction CdSeO3 +# Enthalpy of formation: -575.169 kJ/mol -analytic 7.1762e+0 -1.8892e-2 -1.468e+3 -2.1984e+0 -2.4932e+1 # -Range: 0-200 CdSeO4 CdSeO4 = Cd+2 + SeO4-2 log_k -2.2132 - -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 -# Enthalpy of formation: -633.063 kJ/mol + -delta_H -41.9836 kJ/mol # Calculated enthalpy of reaction CdSeO4 +# Enthalpy of formation: -633.063 kJ/mol -analytic -4.9901e+0 -1.9755e-2 7.3162e+2 2.5063e+0 1.2426e+1 # -Range: 0-200 CdSiO3 CdSiO3 + 2 H+ = Cd+2 + H2O + SiO2 log_k 7.5136 - -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 -# Enthalpy of formation: -1189.09 kJ/mol + -delta_H -50.3427 kJ/mol # Calculated enthalpy of reaction CdSiO3 +# Enthalpy of formation: -1189.09 kJ/mol -analytic 2.6419e+2 6.2488e-2 -5.3518e+3 -1.0401e+2 -9.0973e+1 # -Range: 0-200 Ce Ce + 3 H+ + 0.75 O2 = Ce+3 + 1.5 H2O log_k 182.9563 - -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce -# Enthalpy of formation: 0 kJ/mol + -delta_H -1120.06 kJ/mol # Calculated enthalpy of reaction Ce +# Enthalpy of formation: 0 kJ/mol -analytic -5.1017e+1 -2.6149e-2 5.8511e+4 1.8382e+1 9.1302e+2 # -Range: 0-300 Ce(OH)3 Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O log_k 19.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3 +# Enthalpy of formation: 0 kcal/mol Ce(OH)3(am) Ce(OH)3 + 3 H+ = Ce+3 + 3 H2O log_k 21.1852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Ce2(CO3)3:8H2O Ce2(CO3)3:8H2O + 3 H+ = 2 Ce+3 + 3 HCO3- + 8 H2O log_k -4.1136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol Ce2O3 Ce2O3 + 6 H+ = 2 Ce+3 + 3 H2O log_k 62.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce2O3 +# Enthalpy of formation: 0 kcal/mol Ce3(PO4)4 Ce3(PO4)4 + 4 H+ = 3 Ce+4 + 4 HPO4-2 log_k -40.8127 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ce3(PO4)4 +# Enthalpy of formation: 0 kcal/mol CeF3:.5H2O CeF3:.5H2O = 0.5 H2O + Ce+3 + 3 F- log_k -18.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CeF3:.5H2O +# Enthalpy of formation: 0 kcal/mol CeO2 CeO2 + 4 H+ = Ce+4 + 2 H2O log_k -8.16 - -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CeO2 +# Enthalpy of formation: 0 kcal/mol CePO4:10H2O CePO4:10H2O + H+ = Ce+3 + HPO4-2 + 10 H2O log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CePO4:10H2O +# Enthalpy of formation: 0 kcal/mol Celadonite KMgAlSi4O10(OH)2 + 6 H+ = Al+3 + K+ + Mg+2 + 4 H2O + 4 SiO2 log_k 7.4575 - -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite -# Enthalpy of formation: -1394.9 kcal/mol + -delta_H -74.3957 kJ/mol # Calculated enthalpy of reaction Celadonite +# Enthalpy of formation: -1394.9 kcal/mol -analytic -3.3097e+1 1.7989e-2 1.8919e+4 -2.1219e+0 -2.0588e+6 # -Range: 0-300 Celestite SrSO4 = SO4-2 + Sr+2 log_k -5.6771 - -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite -# Enthalpy of formation: -347.3 kcal/mol + -delta_H -7.40568 kJ/mol # Calculated enthalpy of reaction Celestite +# Enthalpy of formation: -347.3 kcal/mol -analytic -1.9063e+2 -7.4552e-2 3.905e+3 7.8416e+1 6.0991e+1 # -Range: 0-300 Cerussite PbCO3 + H+ = HCO3- + Pb+2 log_k -3.2091 - -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite -# Enthalpy of formation: -168 kcal/mol + -delta_H 13.8992 kJ/mol # Calculated enthalpy of reaction Cerussite +# Enthalpy of formation: -168 kcal/mol -analytic -1.2887e+2 -4.4372e-2 2.2336e+3 5.3091e+1 3.4891e+1 # -Range: 0-300 Chalcanthite CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O log_k -2.6215 - -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite -# Enthalpy of formation: -2279.68 kJ/mol + -delta_H 6.57556 kJ/mol # Calculated enthalpy of reaction Chalcanthite +# Enthalpy of formation: -2279.68 kJ/mol -analytic -1.1262e+2 -1.5544e-2 3.6176e+3 4.142e+1 6.1471e+1 # -Range: 0-200 Chalcedony SiO2 = SiO2 log_k -3.7281 - -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony -# Enthalpy of formation: -217.282 kcal/mol + -delta_H 31.4093 kJ/mol # Calculated enthalpy of reaction Chalcedony +# Enthalpy of formation: -217.282 kcal/mol -analytic -9.0068e+0 9.3241e-3 4.0535e+3 -1.083e+0 -7.5077e+5 # -Range: 0-300 Chalcocite Cu2S + H+ = HS- + 2 Cu+ log_k -34.7342 - -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite -# Enthalpy of formation: -19 kcal/mol + -delta_H 206.748 kJ/mol # Calculated enthalpy of reaction Chalcocite +# Enthalpy of formation: -19 kcal/mol -analytic -1.3703e+2 -4.0727e-2 -7.1694e+3 5.5963e+1 -1.1183e+2 # -Range: 0-300 Chalcocyanite CuSO4 = Cu+2 + SO4-2 log_k 2.9239 - -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite -# Enthalpy of formation: -771.4 kJ/mol + -delta_H -72.5128 kJ/mol # Calculated enthalpy of reaction Chalcocyanite +# Enthalpy of formation: -771.4 kJ/mol -analytic 5.8173e+0 -1.6933e-2 2.0097e+3 -1.8583e+0 3.4126e+1 # -Range: 0-200 Chalcopyrite CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- log_k -32.5638 - -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite -# Enthalpy of formation: -44.453 kcal/mol + -delta_H 127.206 kJ/mol # Calculated enthalpy of reaction Chalcopyrite +# Enthalpy of formation: -44.453 kcal/mol -analytic -3.1575e+2 -9.8947e-2 8.34e+2 1.2522e+2 1.3106e+1 # -Range: 0-300 Chamosite-7A Fe2Al2SiO5(OH)4 + 10 H+ = SiO2 + 2 Al+3 + 2 Fe+2 + 7 H2O log_k 32.8416 - -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A -# Enthalpy of formation: -902.407 kcal/mol + -delta_H -364.213 kJ/mol # Calculated enthalpy of reaction Chamosite-7A +# Enthalpy of formation: -902.407 kcal/mol -analytic -2.5581e+2 -7.089e-2 2.4619e+4 9.1789e+1 3.8424e+2 # -Range: 0-300 Chlorargyrite AgCl = Ag+ + Cl- log_k -9.7453 - -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite -# Enthalpy of formation: -30.37 kcal/mol + -delta_H 65.739 kJ/mol # Calculated enthalpy of reaction Chlorargyrite +# Enthalpy of formation: -30.37 kcal/mol -analytic -9.6834e+1 -3.4624e-2 -1.182e+3 4.0962e+1 -1.8415e+1 # -Range: 0-300 Chloromagnesite MgCl2 = Mg+2 + 2 Cl- log_k 21.8604 - -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite -# Enthalpy of formation: -641.317 kJ/mol + -delta_H -158.802 kJ/mol # Calculated enthalpy of reaction Chloromagnesite +# Enthalpy of formation: -641.317 kJ/mol -analytic -2.364e+2 -8.2017e-2 1.348e+4 9.5963e+1 2.1042e+2 # -Range: 0-300 Chromite FeCr2O4 + 8 H+ = Fe+2 + 2 Cr+3 + 4 H2O log_k 15.1685 - -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite -# Enthalpy of formation: -1444.83 kJ/mol + -delta_H -267.755 kJ/mol # Calculated enthalpy of reaction Chromite +# Enthalpy of formation: -1444.83 kJ/mol -analytic -1.906e+2 -2.5695e-2 1.9465e+4 5.9865e+1 3.0379e+2 # -Range: 0-300 Chrysocolla CuSiH4O5 + 2 H+ = Cu+2 + SiO2 + 3 H2O log_k 6.2142 - -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Chrysocolla +# Enthalpy of formation: 0 kcal/mol Chrysotile Mg3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Mg+2 + 5 H2O log_k 31.1254 - -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile -# Enthalpy of formation: -1043.12 kcal/mol + -delta_H -218.041 kJ/mol # Calculated enthalpy of reaction Chrysotile +# Enthalpy of formation: -1043.12 kcal/mol -analytic -9.2462e+1 -1.1359e-2 1.8312e+4 2.9289e+1 -6.2342e+5 # -Range: 0-300 Cinnabar HgS + H+ = HS- + Hg+2 log_k -38.9666 - -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar -# Enthalpy of formation: -12.75 kcal/mol + -delta_H 207.401 kJ/mol # Calculated enthalpy of reaction Cinnabar +# Enthalpy of formation: -12.75 kcal/mol -analytic -1.5413e+2 -4.6846e-2 -6.9806e+3 6.1639e+1 -1.0888e+2 # -Range: 0-300 Claudetite As2O3 + 3 H2O = 2 H+ + 2 H2AsO3- log_k -19.7647 - -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite -# Enthalpy of formation: -654.444 kJ/mol + -delta_H 82.3699 kJ/mol # Calculated enthalpy of reaction Claudetite +# Enthalpy of formation: -654.444 kJ/mol -analytic -1.4164e+2 -6.3704e-2 -2.1679e+3 5.9856e+1 -3.3787e+1 # -Range: 0-300 Clausthalite PbSe = Pb+2 + Se-2 log_k -36.2531 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite -# Enthalpy of formation: -102.9 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Clausthalite +# Enthalpy of formation: -102.9 kJ/mol -analytic -2.6473e+1 -1.0666e-2 -8.554e+3 8.9226e+0 -1.3347e+2 # -Range: 0-300 Clinochalcomenite CuSeO3:2H2O = Cu+2 + SeO3-2 + 2 H2O log_k -6.7873 - -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite -# Enthalpy of formation: -235.066 kcal/mol + -delta_H -31.6645 kJ/mol # Calculated enthalpy of reaction Clinochalcomenite +# Enthalpy of formation: -235.066 kcal/mol -analytic -4.6465e+1 -1.8071e-2 2.0307e+3 1.5455e+1 3.4499e+1 # -Range: 0-200 Clinochlore-14A Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O log_k 67.2391 - -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A -# Enthalpy of formation: -2116.96 kcal/mol + -delta_H -612.379 kJ/mol # Calculated enthalpy of reaction Clinochlore-14A +# Enthalpy of formation: -2116.96 kcal/mol -analytic -2.0441e+2 -6.2268e-2 3.5388e+4 6.9239e+1 5.5225e+2 # -Range: 0-300 Clinochlore-7A Mg5Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Mg+2 + 12 H2O log_k 70.6124 - -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A -# Enthalpy of formation: -2113.2 kcal/mol + -delta_H -628.14 kJ/mol # Calculated enthalpy of reaction Clinochlore-7A +# Enthalpy of formation: -2113.2 kcal/mol -analytic -2.1644e+2 -6.4187e-2 3.6548e+4 7.4123e+1 5.7037e+2 # -Range: 0-300 @@ -11326,54 +11326,54 @@ Clinoptilolite # Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 14.5330 SiO2 17.8560 H2O Na.954K.543Ca.761Mg.124Sr.036Ba.062Mn.002Al3.45Fe.017Si14.533O46.922H21.844 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O log_k -9.7861 - -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite -# Enthalpy of formation: -20587.8 kJ/mol + -delta_H -20.8784 kJ/mol # Calculated enthalpy of reaction Clinoptilolite +# Enthalpy of formation: -20587.8 kJ/mol -analytic -1.3213e+0 6.496e-2 5.063e+4 -4.612e+1 -7.4699e+6 # -Range: 0-300 Clinoptilolite-Ca Ca1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O log_k -7.0095 - -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca -# Enthalpy of formation: -4919.84 kcal/mol + -delta_H -74.6745 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Ca +# Enthalpy of formation: -4919.84 kcal/mol -analytic -4.482e+1 5.3696e-2 5.4878e+4 -3.1459e+1 -7.5491e+6 # -Range: 0-300 Clinoptilolite-Cs Cs3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 14.533 SiO2 + 17.856 H2O log_k -13.0578 - -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs -# Enthalpy of formation: -4949.65 kcal/mol + -delta_H 96.9005 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Cs +# Enthalpy of formation: -4949.65 kcal/mol -analytic -8.4746e+0 7.1997e-2 4.9675e+4 -4.1406e+1 -8.0632e+6 # -Range: 0-300 Clinoptilolite-K K3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.533 SiO2 + 17.856 H2O log_k -10.9485 - -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K -# Enthalpy of formation: -4937.77 kcal/mol + -delta_H 67.4862 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-K +# Enthalpy of formation: -4937.77 kcal/mol -analytic 1.1697e+1 6.948e-2 4.7718e+4 -4.7442e+1 -7.6907e+6 # -Range: 0-300 Clinoptilolite-NH4 (NH4)3.467Al3.45Fe.017Si14.533O36:10.922H2O + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 14.533 SiO2 + 17.856 H2O log_k -42.4791 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-NH4 +# Enthalpy of formation: 0 kcal/mol Clinoptilolite-Na Na3.467Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.856 H2O log_k -7.1363 - -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na -# Enthalpy of formation: -4912.36 kcal/mol + -delta_H 2.32824 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Na +# Enthalpy of formation: -4912.36 kcal/mol -analytic -3.4572e+1 6.8377e-2 5.1962e+4 -3.3426e+1 -7.5586e+6 # -Range: 0-300 Clinoptilolite-Sr Sr1.7335Al3.45Fe.017Si14.533O36:10.922H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 17.856 H2O log_k -7.1491 - -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr -# Enthalpy of formation: -4925.1 kcal/mol + -delta_H -66.2129 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-Sr +# Enthalpy of formation: -4925.1 kcal/mol -analytic 3.2274e+1 6.705e-2 5.088e+4 -5.9597e+1 -7.3876e+6 # -Range: 0-300 @@ -11381,54 +11381,54 @@ Clinoptilolite-dehy # Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45F +13.8680 H+ = + 0.0020 Mn++ + 0.0170 Fe+++ + 0.0360 Sr++ + 0.0620 Ba++ + 0.1240 Mg++ + 0.5430 K+ + 0.7610 Ca++ + 0.9540 Na+ + 3.4500 Al+++ + 6.9340 H2O 14.5330 SiO2 Sr.036Mg.124Ca.761Mn.002Ba.062K.543Na.954Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.002 Mn+2 + 0.017 Fe+3 + 0.036 Sr+2 + 0.062 Ba+2 + 0.124 Mg+2 + 0.543 K+ + 0.761 Ca+2 + 0.954 Na+ + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 log_k 25.849 - -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy -# Enthalpy of formation: -17210.2 kJ/mol + -delta_H -276.592 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy +# Enthalpy of formation: -17210.2 kJ/mol -analytic -2.0505e+2 6.0155e-2 8.2682e+4 1.5333e+1 -9.1369e+6 # -Range: 0-300 Clinoptilolite-dehy-Ca Ca1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 log_k 28.6255 - -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca -# Enthalpy of formation: -4112.83 kcal/mol + -delta_H -329.278 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Ca +# Enthalpy of formation: -4112.83 kcal/mol -analytic -1.2948e+2 6.5698e-2 8.0229e+4 -1.2812e+1 -8.832e+6 # -Range: 0-300 Clinoptilolite-dehy-Cs Cs3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 6.934 H2O + 14.533 SiO2 log_k 22.5771 - -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs -# Enthalpy of formation: -4140.93 kcal/mol + -delta_H -164.837 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Cs +# Enthalpy of formation: -4140.93 kcal/mol -analytic -1.2852e+2 7.9047e-2 7.7262e+4 -1.0422e+1 -9.4504e+6 # -Range: 0-300 Clinoptilolite-dehy-K K3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 6.934 H2O + 14.533 SiO2 log_k 24.6865 - -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K -# Enthalpy of formation: -4129.76 kcal/mol + -delta_H -191.289 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-K +# Enthalpy of formation: -4129.76 kcal/mol -analytic -1.2241e+2 7.4761e-2 7.6067e+4 -1.1315e+1 -9.1389e+6 # -Range: 0-300 Clinoptilolite-dehy-NH4 (NH4)3.467Al3.45Fe.017Si14.533O36 + 10.401 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 NH3 + 6.934 H2O + 14.533 SiO2 log_k -6.8441 - -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Clinoptilolite-dehy-NH4 +# Enthalpy of formation: 0 kcal/mol Clinoptilolite-dehy-Na Na3.467Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 6.934 H2O + 14.533 SiO2 log_k 28.4987 - -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na -# Enthalpy of formation: -4104.98 kcal/mol + -delta_H -253.798 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Na +# Enthalpy of formation: -4104.98 kcal/mol -analytic -1.4386e+2 7.6846e-2 7.8723e+4 -5.9741e+0 -8.9159e+6 # -Range: 0-300 Clinoptilolite-dehy-Sr Sr1.7335Al3.45Fe.017Si14.533O36 + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 6.934 H2O + 14.533 SiO2 log_k 28.4859 - -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr -# Enthalpy of formation: -4117.92 kcal/mol + -delta_H -321.553 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-dehy-Sr +# Enthalpy of formation: -4117.92 kcal/mol -analytic -1.841e+2 6.0457e-2 8.3626e+4 6.4304e+0 -9.0962e+6 # -Range: 0-300 @@ -11436,8 +11436,8 @@ Clinoptilolite-hy-Ca # Ca1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Ca++ + 3.4500 Al+++ + 14.5330 SiO2 + 18.5790 H2O Ca1.7335Al3.45Fe.017Si14.533O36:11.645H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Ca+2 + 3.45 Al+3 + 14.533 SiO2 + 18.579 H2O log_k -7.0108 - -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca -# Enthalpy of formation: -4971.44 kcal/mol + -delta_H -65.4496 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Ca +# Enthalpy of formation: -4971.44 kcal/mol -analytic 8.6833e+1 7.152e-2 4.6854e+4 -7.8023e+1 -7.09e+6 # -Range: 0-300 @@ -11445,8 +11445,8 @@ Clinoptilolite-hy-Cs # Cs3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Cs+ + 13.1640 H2O + 14.5330 SiO2 Cs3.467Al3.45Fe.017Si14.533O36:6.23H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Cs+ + 13.164 H2O + 14.533 SiO2 log_k -13.0621 - -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs -# Enthalpy of formation: -4616.61 kcal/mol + -delta_H 44.6397 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Cs +# Enthalpy of formation: -4616.61 kcal/mol -analytic -2.3362e+1 7.4922e-2 5.4544e+4 -4.1092e+1 -8.3387e+6 # -Range: 0-300 @@ -11454,8 +11454,8 @@ Clinoptilolite-hy-K # K3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 K+ + 14.4330 H2O + 14.5330 SiO2 K3.467Al3.45Fe.017Si14.533O36:7.499H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 K+ + 14.433 H2O + 14.533 SiO2 log_k -10.9523 - -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K -# Enthalpy of formation: -4694.86 kcal/mol + -delta_H 29.5879 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-K +# Enthalpy of formation: -4694.86 kcal/mol -analytic 1.6223e+1 7.3919e-2 5.0447e+4 -5.279e+1 -7.8484e+6 # -Range: 0-300 @@ -11463,8 +11463,8 @@ Clinoptilolite-hy-Na # Na3.467Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 3.4500 Al+++ + 3.4670 Na+ + 14.5330 SiO2 + 17.8110 H2O Na3.467Al3.45Fe.017Si14.533O36:10.877H2O + 13.868 H+ = 0.017 Fe+3 + 3.45 Al+3 + 3.467 Na+ + 14.533 SiO2 + 17.811 H2O log_k -7.1384 - -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na -# Enthalpy of formation: -4909.18 kcal/mol + -delta_H 1.88166 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Na +# Enthalpy of formation: -4909.18 kcal/mol -analytic -8.4189e+0 7.2018e-2 5.0501e+4 -4.2851e+1 -7.4714e+6 # -Range: 0-300 @@ -11472,1248 +11472,1248 @@ Clinoptilolite-hy-Sr # Sr1.7335Al3.45Fe.017Si14.533036 +13.8680 H+ = + 0.0170 Fe+++ + 1.7335 Sr++ + 3.4500 Al+++ + 14.5330 SiO2 + 20.8270 H2O Sr1.7335Al3.45Fe.017Si14.533O36:13.893H2O + 13.868 H+ = 0.017 Fe+3 + 1.7335 Sr+2 + 3.45 Al+3 + 14.533 SiO2 + 20.827 H2O log_k -7.1498 - -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr -# Enthalpy of formation: -5136.33 kcal/mol + -delta_H -31.6858 kJ/mol # Calculated enthalpy of reaction Clinoptilolite-hy-Sr +# Enthalpy of formation: -5136.33 kcal/mol -analytic 1.0742e-1 5.9065e-2 4.9985e+4 -4.4648e+1 -7.3382e+6 # -Range: 0-300 Clinozoisite Ca2Al3Si3O12(OH) + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O log_k 43.2569 - -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite -# Enthalpy of formation: -1643.78 kcal/mol + -delta_H -457.755 kJ/mol # Calculated enthalpy of reaction Clinozoisite +# Enthalpy of formation: -1643.78 kcal/mol -analytic -2.869e+1 -3.7056e-2 2.277e+4 3.788e+0 -2.5834e+5 # -Range: 0-300 Co Co + 2 H+ + 0.5 O2 = Co+2 + H2O log_k 52.5307 - -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co -# Enthalpy of formation: 0 kJ/mol + -delta_H -337.929 kJ/mol # Calculated enthalpy of reaction Co +# Enthalpy of formation: 0 kJ/mol -analytic -6.2703e+1 -2.0172e-2 1.8888e+4 2.3391e+1 2.9474e+2 # -Range: 0-300 Co(NO3)2 Co(NO3)2 = Co+2 + 2 NO3- log_k 8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(NO3)2 +# Enthalpy of formation: 0 kcal/mol Co(OH)2 Co(OH)2 + 2 H+ = Co+2 + 2 H2O log_k 12.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co(OH)2 +# Enthalpy of formation: 0 kcal/mol Co2SiO4 Co2SiO4 + 4 H+ = SiO2 + 2 Co+2 + 2 H2O log_k 6.6808 - -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 -# Enthalpy of formation: -353.011 kcal/mol + -delta_H -88.6924 kJ/mol # Calculated enthalpy of reaction Co2SiO4 +# Enthalpy of formation: -353.011 kcal/mol -analytic -3.9978e+0 -3.7985e-3 5.1554e+3 -1.5033e+0 -1.61e+5 # -Range: 0-300 Co3(AsO4)2 Co3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Co+2 log_k 8.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol Co3(PO4)2 Co3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Co+2 log_k -10.0123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Co3(PO4)2 +# Enthalpy of formation: 0 kcal/mol CoCl2 CoCl2 = Co+2 + 2 Cl- log_k 8.2641 - -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 -# Enthalpy of formation: -312.722 kJ/mol + -delta_H -79.5949 kJ/mol # Calculated enthalpy of reaction CoCl2 +# Enthalpy of formation: -312.722 kJ/mol -analytic -2.2386e+2 -8.0936e-2 8.8631e+3 9.1528e+1 1.3837e+2 # -Range: 0-300 CoCl2:2H2O CoCl2:2H2O = Co+2 + 2 Cl- + 2 H2O log_k 4.6661 - -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O -# Enthalpy of formation: -923.206 kJ/mol + -delta_H -40.7876 kJ/mol # Calculated enthalpy of reaction CoCl2:2H2O +# Enthalpy of formation: -923.206 kJ/mol -analytic -5.6411e+1 -2.339e-2 3.0519e+3 2.3361e+1 5.1845e+1 # -Range: 0-200 CoCl2:6H2O CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O log_k 2.6033 - -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O -# Enthalpy of formation: -2115.67 kJ/mol + -delta_H 8.32709 kJ/mol # Calculated enthalpy of reaction CoCl2:6H2O +# Enthalpy of formation: -2115.67 kJ/mol -analytic -1.5066e+2 -2.2132e-2 5.0591e+3 5.7743e+1 8.5962e+1 # -Range: 0-200 CoF2 CoF2 = Co+2 + 2 F- log_k -5.1343 - -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 -# Enthalpy of formation: -692.182 kJ/mol + -delta_H -36.6708 kJ/mol # Calculated enthalpy of reaction CoF2 +# Enthalpy of formation: -692.182 kJ/mol -analytic -2.5667e+2 -8.4071e-2 7.6256e+3 1.0143e+2 1.1907e+2 # -Range: 0-300 CoF3 CoF3 = Co+3 + 3 F- log_k -4.9558 - -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 -# Enthalpy of formation: -193.8 kcal/mol + -delta_H -103.136 kJ/mol # Calculated enthalpy of reaction CoF3 +# Enthalpy of formation: -193.8 kcal/mol -analytic -3.7854e+2 -1.2911e-1 1.3215e+4 1.4859e+2 2.0632e+2 # -Range: 0-300 CoFe2O4 CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O log_k 0.8729 - -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 -# Enthalpy of formation: -272.466 kcal/mol + -delta_H -160.674 kJ/mol # Calculated enthalpy of reaction CoFe2O4 +# Enthalpy of formation: -272.466 kcal/mol -analytic -3.0149e+2 -7.9159e-2 1.5683e+4 1.1046e+2 2.448e+2 # -Range: 0-300 CoHPO4 CoHPO4 = Co+2 + HPO4-2 log_k -6.7223 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoHPO4 +# Enthalpy of formation: 0 kcal/mol CoO CoO + 2 H+ = Co+2 + H2O log_k 13.5553 - -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO -# Enthalpy of formation: -237.946 kJ/mol + -delta_H -106.05 kJ/mol # Calculated enthalpy of reaction CoO +# Enthalpy of formation: -237.946 kJ/mol -analytic -8.4424e+1 -1.9457e-2 7.8616e+3 3.1281e+1 1.227e+2 # -Range: 0-300 CoS CoS + H+ = Co+2 + HS- log_k -7.374 - -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS -# Enthalpy of formation: -20.182 kcal/mol + -delta_H 10.1755 kJ/mol # Calculated enthalpy of reaction CoS +# Enthalpy of formation: -20.182 kcal/mol -analytic -1.5128e+2 -4.8484e-2 2.9553e+3 5.9983e+1 4.6158e+1 # -Range: 0-300 CoSO4 CoSO4 = Co+2 + SO4-2 log_k 2.8996 - -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 -# Enthalpy of formation: -887.964 kJ/mol + -delta_H -79.7952 kJ/mol # Calculated enthalpy of reaction CoSO4 +# Enthalpy of formation: -887.964 kJ/mol -analytic -1.9907e+2 -7.789e-2 7.7193e+3 8.0525e+1 1.2051e+2 # -Range: 0-300 CoSO4.3Co(OH)2 CoSO4(Co(OH)2)3 + 6 H+ = SO4-2 + 4 Co+2 + 6 H2O log_k 33.2193 - -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 -# Enthalpy of formation: -2477.85 kJ/mol + -delta_H -379.41 kJ/mol # Calculated enthalpy of reaction CoSO4.3Co(OH)2 +# Enthalpy of formation: -2477.85 kJ/mol -analytic -2.283e+2 -4.0197e-2 2.5937e+4 7.5367e+1 4.4053e+2 # -Range: 0-200 CoSO4:6H2O CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O log_k -2.3512 - -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O -# Enthalpy of formation: -2683.87 kJ/mol + -delta_H 1.08483 kJ/mol # Calculated enthalpy of reaction CoSO4:6H2O +# Enthalpy of formation: -2683.87 kJ/mol -analytic -2.5469e+2 -7.3092e-2 6.6767e+3 1.0172e+2 1.0426e+2 # -Range: 0-300 CoSO4:H2O CoSO4:H2O = Co+2 + H2O + SO4-2 log_k -1.2111 - -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O -# Enthalpy of formation: -287.032 kcal/mol + -delta_H -52.6556 kJ/mol # Calculated enthalpy of reaction CoSO4:H2O +# Enthalpy of formation: -287.032 kcal/mol -analytic -1.057e+1 -1.6196e-2 1.718e+3 3.4e+0 2.9178e+1 # -Range: 0-200 CoSeO3 CoSeO3 = Co+2 + SeO3-2 log_k -7.08 - -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CoSeO3 +# Enthalpy of formation: 0 kcal/mol CoWO4 CoWO4 = Co+2 + WO4-2 log_k -12.2779 - -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 -# Enthalpy of formation: -274.256 kcal/mol + -delta_H 13.6231 kJ/mol # Calculated enthalpy of reaction CoWO4 +# Enthalpy of formation: -274.256 kcal/mol -analytic -3.7731e+1 -2.4719e-2 -1.0347e+3 1.4663e+1 -1.7558e+1 # -Range: 0-200 Coesite SiO2 = SiO2 log_k -3.1893 - -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite -# Enthalpy of formation: -216.614 kcal/mol + -delta_H 28.6144 kJ/mol # Calculated enthalpy of reaction Coesite +# Enthalpy of formation: -216.614 kcal/mol -analytic -9.7312e+0 9.1773e-3 4.2143e+3 -7.8065e-1 -7.4905e+5 # -Range: 0-300 Coffinite USiO4 + 4 H+ = SiO2 + U+4 + 2 H2O log_k -8.053 - -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite -# Enthalpy of formation: -1991.33 kJ/mol + -delta_H -49.2493 kJ/mol # Calculated enthalpy of reaction Coffinite +# Enthalpy of formation: -1991.33 kJ/mol -analytic 2.3126e+2 6.2389e-2 -4.6189e+3 -9.7976e+1 -7.8517e+1 # -Range: 0-200 Colemanite Ca2B6O11:5H2O + 4 H+ + 2 H2O = 2 Ca+2 + 6 B(OH)3 log_k 21.5148 - -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Colemanite +# Enthalpy of formation: 0 kcal/mol Cordierite_anhyd Mg2Al4Si5O18 + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 8 H2O log_k 52.3035 - -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd -# Enthalpy of formation: -2183.2 kcal/mol + -delta_H -626.219 kJ/mol # Calculated enthalpy of reaction Cordierite_anhyd +# Enthalpy of formation: -2183.2 kcal/mol -analytic 2.6562e+0 -2.3801e-2 3.5192e+4 -1.9911e+1 -1.0894e+6 # -Range: 0-300 Cordierite_hydr Mg2Al4Si5O18:H2O + 16 H+ = 2 Mg+2 + 4 Al+3 + 5 SiO2 + 9 H2O log_k 49.8235 - -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr -# Enthalpy of formation: -2255.68 kcal/mol + -delta_H -608.814 kJ/mol # Calculated enthalpy of reaction Cordierite_hydr +# Enthalpy of formation: -2255.68 kcal/mol -analytic -1.2985e+2 -4.1335e-2 4.1566e+4 2.7892e+1 -1.4819e+6 # -Range: 0-300 Corkite PbFe3(PO4)(SO4)(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Fe+3 + 6 H2O log_k -9.7951 - -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Corkite +# Enthalpy of formation: 0 kcal/mol Corundum Al2O3 + 6 H+ = 2 Al+3 + 3 H2O log_k 18.3121 - -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum -# Enthalpy of formation: -400.5 kcal/mol + -delta_H -258.626 kJ/mol # Calculated enthalpy of reaction Corundum +# Enthalpy of formation: -400.5 kcal/mol -analytic -1.4278e+2 -7.8519e-2 1.3776e+4 5.5881e+1 2.1501e+2 # -Range: 0-300 Cotunnite PbCl2 = Pb+2 + 2 Cl- log_k -4.8406 - -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite -# Enthalpy of formation: -359.383 kJ/mol + -delta_H 26.1441 kJ/mol # Calculated enthalpy of reaction Cotunnite +# Enthalpy of formation: -359.383 kJ/mol -analytic 1.9624e+1 -1.9161e-2 -3.4686e+3 -2.8806e+0 -5.8909e+1 # -Range: 0-200 Covellite CuS + H+ = Cu+2 + HS- log_k -22.831 - -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite -# Enthalpy of formation: -12.5 kcal/mol + -delta_H 101.88 kJ/mol # Calculated enthalpy of reaction Covellite +# Enthalpy of formation: -12.5 kcal/mol -analytic -1.6068e+2 -4.904e-2 -1.4234e+3 6.3536e+1 -2.2164e+1 # -Range: 0-300 Cr Cr + 3 H+ + 0.75 O2 = Cr+3 + 1.5 H2O log_k 98.6784 - -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr -# Enthalpy of formation: 0 kJ/mol + -delta_H -658.145 kJ/mol # Calculated enthalpy of reaction Cr +# Enthalpy of formation: 0 kJ/mol -analytic -2.2488e+1 -5.5886e-3 3.4288e+4 3.1585e+0 5.3503e+2 # -Range: 0-300 CrCl3 CrCl3 = Cr+3 + 3 Cl- log_k 17.9728 - -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 -# Enthalpy of formation: -556.5 kJ/mol + -delta_H -183.227 kJ/mol # Calculated enthalpy of reaction CrCl3 +# Enthalpy of formation: -556.5 kJ/mol -analytic -2.6348e+2 -9.5339e-2 1.4785e+4 1.0517e+2 2.3079e+2 # -Range: 0-300 CrF3 CrF3 = Cr+3 + 3 F- log_k -8.5713 - -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 -# Enthalpy of formation: -277.008 kcal/mol + -delta_H -85.5293 kJ/mol # Calculated enthalpy of reaction CrF3 +# Enthalpy of formation: -277.008 kcal/mol -analytic -3.2175e+2 -1.0279e-1 1.1394e+4 1.2348e+2 1.7789e+2 # -Range: 0-300 CrF4 CrF4 + 2 H2O = 0.5 Cr+2 + 0.5 CrO4-2 + 4 F- + 4 H+ log_k -12.3132 - -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 -# Enthalpy of formation: -298 kcal/mol + -delta_H -35.2125 kJ/mol # Calculated enthalpy of reaction CrF4 +# Enthalpy of formation: -298 kcal/mol -analytic 4.3136e+1 -4.3783e-2 -3.6809e+3 -1.2153e+1 -6.2521e+1 # -Range: 0-200 CrI3 CrI3 = Cr+3 + 3 I- log_k 25.6112 - -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 -# Enthalpy of formation: -49 kcal/mol + -delta_H -204.179 kJ/mol # Calculated enthalpy of reaction CrI3 +# Enthalpy of formation: -49 kcal/mol -analytic 4.9232e+0 -2.5164e-2 8.4026e+3 0e+0 0e+0 # -Range: 0-200 CrO2 CrO2 = 0.5 Cr+2 + 0.5 CrO4-2 log_k -19.1332 - -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 -# Enthalpy of formation: -143 kcal/mol + -delta_H 85.9812 kJ/mol # Calculated enthalpy of reaction CrO2 +# Enthalpy of formation: -143 kcal/mol -analytic 2.7763e+0 -7.7698e-3 -5.2893e+3 -7.497e-1 -8.9821e+1 # -Range: 0-200 CrO3 CrO3 + H2O = CrO4-2 + 2 H+ log_k -3.5221 - -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 -# Enthalpy of formation: -140.9 kcal/mol + -delta_H -5.78647 kJ/mol # Calculated enthalpy of reaction CrO3 +# Enthalpy of formation: -140.9 kcal/mol -analytic -1.3262e+2 -6.1411e-2 2.2083e+3 5.6564e+1 3.4497e+1 # -Range: 0-300 CrS CrS + H+ = Cr+2 + HS- log_k -0.6304 - -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS -# Enthalpy of formation: -31.9 kcal/mol + -delta_H -26.15 kJ/mol # Calculated enthalpy of reaction CrS +# Enthalpy of formation: -31.9 kcal/mol -analytic -1.1134e+2 -3.5954e-2 3.8744e+3 4.3815e+1 6.049e+1 # -Range: 0-300 Cristobalite(alpha) SiO2 = SiO2 log_k -3.4488 - -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) -# Enthalpy of formation: -216.755 kcal/mol + -delta_H 29.2043 kJ/mol # Calculated enthalpy of reaction Cristobalite(alpha) +# Enthalpy of formation: -216.755 kcal/mol -analytic -1.1936e+1 9.052e-3 4.3701e+3 -1.1464e-1 -7.6568e+5 # -Range: 0-300 Cristobalite(beta) SiO2 = SiO2 log_k -3.0053 - -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) -# Enthalpy of formation: -215.675 kcal/mol + -delta_H 24.6856 kJ/mol # Calculated enthalpy of reaction Cristobalite(beta) +# Enthalpy of formation: -215.675 kcal/mol -analytic -4.7414e+0 9.7567e-3 3.8831e+3 -2.583e+0 -6.9636e+5 # -Range: 0-300 Crocoite PbCrO4 = CrO4-2 + Pb+2 log_k -12.7177 - -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite -# Enthalpy of formation: -222 kcal/mol + -delta_H 48.6181 kJ/mol # Calculated enthalpy of reaction Crocoite +# Enthalpy of formation: -222 kcal/mol -analytic 3.0842e+1 -1.443e-2 -5.0292e+3 -9.0525e+0 -8.5414e+1 # -Range: 0-200 Cronstedtite-7A Fe2Fe2SiO5(OH)4 + 10 H+ = SiO2 + 2 Fe+2 + 2 Fe+3 + 7 H2O log_k 16.2603 - -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A -# Enthalpy of formation: -697.413 kcal/mol + -delta_H -244.266 kJ/mol # Calculated enthalpy of reaction Cronstedtite-7A +# Enthalpy of formation: -697.413 kcal/mol -analytic -2.3783e+2 -7.1026e-2 1.7752e+4 8.7147e+1 2.7707e+2 # -Range: 0-300 Cs Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+ log_k 72.5987 - -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs -# Enthalpy of formation: 0 kJ/mol + -delta_H -397.913 kJ/mol # Calculated enthalpy of reaction Cs +# Enthalpy of formation: 0 kJ/mol -analytic -1.2875e+1 -7.3845e-3 2.1019e+4 6.9347e+0 3.2799e+2 # -Range: 0-300 Cs2NaAmCl6 Cs2NaAmCl6 = Am+3 + Na+ + 2 Cs+ + 6 Cl- log_k 11.7089 - -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 -# Enthalpy of formation: -2315.8 kJ/mol + -delta_H -59.7323 kJ/mol # Calculated enthalpy of reaction Cs2NaAmCl6 +# Enthalpy of formation: -2315.8 kJ/mol -analytic 5.1683e+1 -5.034e-2 -2.3205e+3 -6.9536e+0 -3.9422e+1 # -Range: 0-200 Cs2U2O7 Cs2U2O7 + 6 H+ = 2 Cs+ + 2 UO2+2 + 3 H2O log_k 31.0263 - -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 -# Enthalpy of formation: -3220 kJ/mol + -delta_H -191.57 kJ/mol # Calculated enthalpy of reaction Cs2U2O7 +# Enthalpy of formation: -3220 kJ/mol -analytic -5.1436e+1 -7.4096e-3 1.2524e+4 1.7827e+1 -1.2899e+5 # -Range: 0-300 Cs2U4O12 Cs2U4O12 + 8 H+ = 2 Cs+ + 2 UO2+ + 2 UO2+2 + 4 H2O log_k 18.946 - -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 -# Enthalpy of formation: -5571.8 kJ/mol + -delta_H -175.862 kJ/mol # Calculated enthalpy of reaction Cs2U4O12 +# Enthalpy of formation: -5571.8 kJ/mol -analytic -3.3411e+1 3.6196e-3 1.0508e+4 6.5823e+0 -2.3403e+4 # -Range: 0-300 Cs2UO4 Cs2UO4 + 4 H+ = UO2+2 + 2 Cs+ + 2 H2O log_k 35.893 - -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 -# Enthalpy of formation: -1928 kJ/mol + -delta_H -178.731 kJ/mol # Calculated enthalpy of reaction Cs2UO4 +# Enthalpy of formation: -1928 kJ/mol -analytic -3.095e+1 -3.565e-3 1.069e+4 1.2949e+1 1.6682e+2 # -Range: 0-300 Cu Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O log_k 31.5118 - -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu -# Enthalpy of formation: 0 kcal/mol + -delta_H -214.083 kJ/mol # Calculated enthalpy of reaction Cu +# Enthalpy of formation: 0 kcal/mol -analytic -7.0719e+1 -2.03e-2 1.2802e+4 2.6401e+1 1.9979e+2 # -Range: 0-300 Cu3(PO4)2 Cu3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Cu+2 log_k -12.2247 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2 +# Enthalpy of formation: 0 kcal/mol Cu3(PO4)2:3H2O Cu3(PO4)2:3H2O + 2 H+ = 2 HPO4-2 + 3 Cu+2 + 3 H2O log_k -10.4763 - -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Cu3(PO4)2:3H2O +# Enthalpy of formation: 0 kcal/mol CuCl2 CuCl2 = Cu+2 + 2 Cl- log_k 3.7308 - -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 -# Enthalpy of formation: -219.874 kJ/mol + -delta_H -48.5965 kJ/mol # Calculated enthalpy of reaction CuCl2 +# Enthalpy of formation: -219.874 kJ/mol -analytic -1.7803e+1 -2.4432e-2 1.5729e+3 9.5104e+0 2.6716e+1 # -Range: 0-200 CuCr2O4 CuCr2O4 + 8 H+ = Cu+2 + 2 Cr+3 + 4 H2O log_k 16.2174 - -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 -# Enthalpy of formation: -307.331 kcal/mol + -delta_H -268.768 kJ/mol # Calculated enthalpy of reaction CuCr2O4 +# Enthalpy of formation: -307.331 kcal/mol -analytic -1.8199e+2 -1.0254e-2 2.0123e+4 5.4062e+1 3.4178e+2 # -Range: 0-200 CuF CuF = Cu+ + F- log_k 7.08 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF +# Enthalpy of formation: 0 kcal/mol CuF2 CuF2 = Cu+2 + 2 F- log_k -0.62 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2 +# Enthalpy of formation: 0 kcal/mol CuF2:2H2O CuF2:2H2O = Cu+2 + 2 F- + 2 H2O log_k -4.55 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuF2:2H2O +# Enthalpy of formation: 0 kcal/mol CuSeO3 CuSeO3 = Cu+2 + SeO3-2 log_k -7.6767 - -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction CuSeO3 +# Enthalpy of formation: 0 kcal/mol Cuprite Cu2O + 2 H+ = H2O + 2 Cu+ log_k -1.9031 - -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite -# Enthalpy of formation: -40.83 kcal/mol + -delta_H 28.355 kJ/mol # Calculated enthalpy of reaction Cuprite +# Enthalpy of formation: -40.83 kcal/mol -analytic -8.624e+1 -1.1445e-2 1.7851e+3 3.3041e+1 2.788e+1 # -Range: 0-300 Daphnite-14A Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O log_k 52.2821 - -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A -# Enthalpy of formation: -1693.04 kcal/mol + -delta_H -517.561 kJ/mol # Calculated enthalpy of reaction Daphnite-14A +# Enthalpy of formation: -1693.04 kcal/mol -analytic -1.5261e+2 -6.1392e-2 2.8283e+4 5.1788e+1 4.4137e+2 # -Range: 0-300 Daphnite-7A Fe5AlAlSi3O10(OH)8 + 16 H+ = 2 Al+3 + 3 SiO2 + 5 Fe+2 + 12 H2O log_k 55.6554 - -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A -# Enthalpy of formation: -1689.51 kcal/mol + -delta_H -532.326 kJ/mol # Calculated enthalpy of reaction Daphnite-7A +# Enthalpy of formation: -1689.51 kcal/mol -analytic -1.643e+2 -6.316e-2 2.9499e+4 5.6442e+1 4.6035e+2 # -Range: 0-300 Dawsonite NaAlCO3(OH)2 + 3 H+ = Al+3 + HCO3- + Na+ + 2 H2O log_k 4.3464 - -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite -# Enthalpy of formation: -1963.96 kJ/mol + -delta_H -76.3549 kJ/mol # Calculated enthalpy of reaction Dawsonite +# Enthalpy of formation: -1963.96 kJ/mol -analytic -1.1393e+2 -2.3487e-2 7.1758e+3 4.09e+1 1.2189e+2 # -Range: 0-200 Delafossite CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O log_k -6.4172 - -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite -# Enthalpy of formation: -126.904 kcal/mol + -delta_H -18.6104 kJ/mol # Calculated enthalpy of reaction Delafossite +# Enthalpy of formation: -126.904 kcal/mol -analytic -1.5275e+2 -3.5478e-2 5.1404e+3 5.6437e+1 8.0255e+1 # -Range: 0-300 Diaspore AlHO2 + 3 H+ = Al+3 + 2 H2O log_k 7.1603 - -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore -# Enthalpy of formation: -238.924 kcal/mol + -delta_H -110.42 kJ/mol # Calculated enthalpy of reaction Diaspore +# Enthalpy of formation: -238.924 kcal/mol -analytic -1.2618e+2 -3.1671e-2 8.8737e+3 4.5669e+1 1.385e+2 # -Range: 0-300 Dicalcium_silicate Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O log_k 37.1725 - -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate -# Enthalpy of formation: -2317.9 kJ/mol + -delta_H -217.642 kJ/mol # Calculated enthalpy of reaction Dicalcium_silicate +# Enthalpy of formation: -2317.9 kJ/mol -analytic -5.9723e+1 -1.3682e-2 1.5461e+4 2.1547e+1 -3.7732e+5 # -Range: 0-300 Diopside CaMgSi2O6 + 4 H+ = Ca+2 + Mg+2 + 2 H2O + 2 SiO2 log_k 20.9643 - -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside -# Enthalpy of formation: -765.378 kcal/mol + -delta_H -133.775 kJ/mol # Calculated enthalpy of reaction Diopside +# Enthalpy of formation: -765.378 kcal/mol -analytic 7.124e+1 1.5514e-2 8.1437e+3 -3.0672e+1 -5.688e+5 # -Range: 0-300 Dioptase CuSiO2(OH)2 + 2 H+ = Cu+2 + SiO2 + 2 H2O log_k 6.0773 - -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase -# Enthalpy of formation: -1358.47 kJ/mol + -delta_H -25.2205 kJ/mol # Calculated enthalpy of reaction Dioptase +# Enthalpy of formation: -1358.47 kJ/mol -analytic 2.3913e+2 6.2669e-2 -5.403e+3 -9.442e+1 -9.1834e+1 # -Range: 0-200 Dolomite CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite -# Enthalpy of formation: -556.631 kcal/mol + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite +# Enthalpy of formation: -556.631 kcal/mol -analytic -3.1782e+2 -9.8179e-2 1.0845e+4 1.2657e+2 1.6932e+2 # -Range: 0-300 Dolomite-dis CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- log_k 4.0579 - -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis -# Enthalpy of formation: -553.704 kcal/mol + -delta_H -72.2117 kJ/mol # Calculated enthalpy of reaction Dolomite-dis +# Enthalpy of formation: -553.704 kcal/mol -analytic -3.1706e+2 -9.7886e-2 1.1442e+4 1.2604e+2 1.7864e+2 # -Range: 0-300 Dolomite-ord CaMg(CO3)2 + 2 H+ = Ca+2 + Mg+2 + 2 HCO3- log_k 2.5135 - -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord -# Enthalpy of formation: -556.631 kcal/mol + -delta_H -59.9651 kJ/mol # Calculated enthalpy of reaction Dolomite-ord +# Enthalpy of formation: -556.631 kcal/mol -analytic -3.1654e+2 -9.7902e-2 1.0805e+4 1.2607e+2 1.687e+2 # -Range: 0-300 Downeyite SeO2 + H2O = SeO3-2 + 2 H+ log_k -6.7503 - -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite -# Enthalpy of formation: -53.8 kcal/mol + -delta_H 1.74473 kJ/mol # Calculated enthalpy of reaction Downeyite +# Enthalpy of formation: -53.8 kcal/mol -analytic -1.2868e+2 -6.1183e-2 1.5802e+3 5.449e+1 2.4696e+1 # -Range: 0-300 Dy Dy + 3 H+ + 0.75 O2 = Dy+3 + 1.5 H2O log_k 180.8306 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy -# Enthalpy of formation: 0 kJ/mol + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Dy +# Enthalpy of formation: 0 kJ/mol -analytic -6.8317e+1 -2.8321e-2 5.8927e+4 2.4211e+1 9.1953e+2 # -Range: 0-300 Dy(OH)3 Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O log_k 15.8852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3 +# Enthalpy of formation: 0 kcal/mol Dy(OH)3(am) Dy(OH)3 + 3 H+ = Dy+3 + 3 H2O log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Dy2(CO3)3 Dy2(CO3)3 + 3 H+ = 2 Dy+3 + 3 HCO3- log_k -3.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Dy2O3 Dy2O3 + 6 H+ = 2 Dy+3 + 3 H2O log_k 47 - -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Dy2O3 +# Enthalpy of formation: 0 kcal/mol DyF3:.5H2O DyF3:.5H2O = 0.5 H2O + Dy+3 + 3 F- log_k -16.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction DyF3:.5H2O +# Enthalpy of formation: 0 kcal/mol DyPO4:10H2O DyPO4:10H2O + H+ = Dy+3 + HPO4-2 + 10 H2O log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction DyPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Enstatite MgSiO3 + 2 H+ = H2O + Mg+2 + SiO2 log_k 11.3269 - -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite -# Enthalpy of formation: -369.686 kcal/mol + -delta_H -82.7302 kJ/mol # Calculated enthalpy of reaction Enstatite +# Enthalpy of formation: -369.686 kcal/mol -analytic -4.9278e+1 -3.2832e-3 9.5205e+3 1.4437e+1 -5.4324e+5 # -Range: 0-300 Epidote Ca2FeAl2Si3O12OH + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O log_k 32.9296 - -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote -# Enthalpy of formation: -1543.99 kcal/mol + -delta_H -386.451 kJ/mol # Calculated enthalpy of reaction Epidote +# Enthalpy of formation: -1543.99 kcal/mol -analytic -2.6187e+1 -3.6436e-2 1.9351e+4 3.3671e+0 -3.0319e+5 # -Range: 0-300 Epidote-ord FeCa2Al2(OH)(SiO4)3 + 13 H+ = Fe+3 + 2 Al+3 + 2 Ca+2 + 3 SiO2 + 7 H2O log_k 32.9296 - -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord -# Enthalpy of formation: -1544.02 kcal/mol + -delta_H -386.351 kJ/mol # Calculated enthalpy of reaction Epidote-ord +# Enthalpy of formation: -1544.02 kcal/mol -analytic 1.9379e+1 -3.287e-2 1.5692e+4 -1.1901e+1 2.4485e+2 # -Range: 0-300 Epsomite MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O log_k -1.9623 - -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Epsomite +# Enthalpy of formation: 0 kcal/mol Er Er + 3 H+ + 0.75 O2 = Er+3 + 1.5 H2O log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er -# Enthalpy of formation: 0 kJ/mol + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Er +# Enthalpy of formation: 0 kJ/mol -analytic -1.4459e+2 -3.8221e-2 6.4073e+4 5.1047e+1 -3.1503e+5 # -Range: 0-300 Er(OH)3 Er(OH)3 + 3 H+ = Er+3 + 3 H2O log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3 +# Enthalpy of formation: 0 kcal/mol Er(OH)3(am) Er(OH)3 + 3 H+ = Er+3 + 3 H2O log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Er2(CO3)3 Er2(CO3)3 + 3 H+ = 2 Er+3 + 3 HCO3- log_k -2.6136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Er2O3 Er2O3 + 6 H+ = 2 Er+3 + 3 H2O log_k 42.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Er2O3 +# Enthalpy of formation: 0 kcal/mol ErF3:.5H2O ErF3:.5H2O = 0.5 H2O + Er+3 + 3 F- log_k -16.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ErF3:.5H2O +# Enthalpy of formation: 0 kcal/mol ErPO4:10H2O ErPO4:10H2O + H+ = Er+3 + HPO4-2 + 10 H2O log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ErPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Erythrite Co3(AsO4)2:8H2O + 4 H+ = 2 H2AsO4- + 3 Co+2 + 8 H2O log_k 6.393 - -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Erythrite +# Enthalpy of formation: 0 kcal/mol Eskolaite Cr2O3 + 2 H2O + 1.5 O2 = 2 CrO4-2 + 4 H+ log_k -9.1306 - -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite -# Enthalpy of formation: -1139.74 kJ/mol + -delta_H -32.6877 kJ/mol # Calculated enthalpy of reaction Eskolaite +# Enthalpy of formation: -1139.74 kJ/mol -analytic -2.0411e+2 -1.2809e-1 2.2197e+3 9.1186e+1 3.4697e+1 # -Range: 0-300 Ettringite Ca6Al2(SO4)3(OH)12:26H2O + 12 H+ = 2 Al+3 + 3 SO4-2 + 6 Ca+2 + 38 H2O log_k 62.5362 - -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite -# Enthalpy of formation: -4193 kcal/mol + -delta_H -382.451 kJ/mol # Calculated enthalpy of reaction Ettringite +# Enthalpy of formation: -4193 kcal/mol -analytic -1.0576e+3 -1.1585e-1 5.958e+4 3.8585e+2 1.0121e+3 # -Range: 0-200 Eu Eu + 3 H+ + 0.75 O2 = Eu+3 + 1.5 H2O log_k 165.1443 - -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu -# Enthalpy of formation: 0 kJ/mol + -delta_H -1025.08 kJ/mol # Calculated enthalpy of reaction Eu +# Enthalpy of formation: 0 kJ/mol -analytic -6.5749e+1 -2.8921e-2 5.4018e+4 2.3561e+1 8.4292e+2 # -Range: 0-300 Eu(IO3)3:2H2O Eu(IO3)3:2H2O = Eu+3 + 2 H2O + 3 IO3- log_k -11.6999 - -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O -# Enthalpy of formation: -1861.99 kJ/mol + -delta_H 20.8847 kJ/mol # Calculated enthalpy of reaction Eu(IO3)3:2H2O +# Enthalpy of formation: -1861.99 kJ/mol -analytic -3.4616e+1 -1.9914e-2 -1.1966e+3 1.3276e+1 -2.0308e+1 # -Range: 0-200 Eu(NO3)3:6H2O Eu(NO3)3:6H2O = Eu+3 + 3 NO3- + 6 H2O log_k 1.3082 - -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O -# Enthalpy of formation: -2956.11 kJ/mol + -delta_H 15.2254 kJ/mol # Calculated enthalpy of reaction Eu(NO3)3:6H2O +# Enthalpy of formation: -2956.11 kJ/mol -analytic -1.3205e+2 -2.0427e-2 3.9623e+3 5.0976e+1 6.7332e+1 # -Range: 0-200 Eu(OH)2.5Cl.5 Eu(OH)2.5Cl.5 + 2.5 H+ = 0.5 Cl- + Eu+3 + 2.5 H2O log_k 12.5546 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2.5Cl.5 +# Enthalpy of formation: 0 kcal/mol Eu(OH)2Cl Eu(OH)2Cl + 2 H+ = Cl- + Eu+3 + 2 H2O log_k 8.7974 - -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Eu(OH)2Cl +# Enthalpy of formation: 0 kcal/mol Eu(OH)3 Eu(OH)3 + 3 H+ = Eu+3 + 3 H2O log_k 15.3482 - -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 -# Enthalpy of formation: -1336.04 kJ/mol + -delta_H -126.897 kJ/mol # Calculated enthalpy of reaction Eu(OH)3 +# Enthalpy of formation: -1336.04 kJ/mol -analytic -6.3077e+1 -6.1421e-3 8.7323e+3 2.0595e+1 1.4831e+2 # -Range: 0-200 Eu2(CO3)3:3H2O Eu2(CO3)3:3H2O + 3 H+ = 2 Eu+3 + 3 H2O + 3 HCO3- log_k -5.8707 - -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O -# Enthalpy of formation: -4000.65 kJ/mol + -delta_H -137.512 kJ/mol # Calculated enthalpy of reaction Eu2(CO3)3:3H2O +# Enthalpy of formation: -4000.65 kJ/mol -analytic -1.4134e+2 -4.024e-2 9.5883e+3 4.6591e+1 1.6287e+2 # -Range: 0-200 Eu2(SO4)3:8H2O Eu2(SO4)3:8H2O = 2 Eu+3 + 3 SO4-2 + 8 H2O log_k -10.8524 - -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O -# Enthalpy of formation: -6139.77 kJ/mol + -delta_H -86.59 kJ/mol # Calculated enthalpy of reaction Eu2(SO4)3:8H2O +# Enthalpy of formation: -6139.77 kJ/mol -analytic -5.6582e+1 -3.8846e-2 3.3821e+3 1.8561e+1 5.7452e+1 # -Range: 0-200 Eu2O3(cubic) Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O log_k 51.7818 - -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) -# Enthalpy of formation: -1661.96 kJ/mol + -delta_H -406.403 kJ/mol # Calculated enthalpy of reaction Eu2O3(cubic) +# Enthalpy of formation: -1661.96 kJ/mol -analytic -5.3469e+1 -1.2554e-2 2.1925e+4 1.4324e+1 3.7233e+2 # -Range: 0-200 Eu2O3(monoclinic) Eu2O3 + 6 H+ = 2 Eu+3 + 3 H2O log_k 53.3936 - -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) -# Enthalpy of formation: -1650.88 kJ/mol + -delta_H -417.481 kJ/mol # Calculated enthalpy of reaction Eu2O3(monoclinic) +# Enthalpy of formation: -1650.88 kJ/mol -analytic -5.4022e+1 -1.2627e-2 2.2508e+4 1.4416e+1 3.8224e+2 # -Range: 0-200 Eu3O4 Eu3O4 + 8 H+ = Eu+2 + 2 Eu+3 + 4 H2O log_k 87.0369 - -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 -# Enthalpy of formation: -2270.56 kJ/mol + -delta_H -611.249 kJ/mol # Calculated enthalpy of reaction Eu3O4 +# Enthalpy of formation: -2270.56 kJ/mol -analytic -1.1829e+2 -2.0354e-2 3.4981e+4 3.8007e+1 5.9407e+2 # -Range: 0-200 EuBr3 EuBr3 = Eu+3 + 3 Br- log_k 29.8934 - -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 -# Enthalpy of formation: -752.769 kJ/mol + -delta_H -217.166 kJ/mol # Calculated enthalpy of reaction EuBr3 +# Enthalpy of formation: -752.769 kJ/mol -analytic 6.0207e+1 -2.5234e-2 6.6823e+3 -1.8276e+1 1.1345e+2 # -Range: 0-200 EuCl2 EuCl2 = Eu+2 + 2 Cl- log_k 5.923 - -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 -# Enthalpy of formation: -822.5 kJ/mol + -delta_H -39.2617 kJ/mol # Calculated enthalpy of reaction EuCl2 +# Enthalpy of formation: -822.5 kJ/mol -analytic -2.5741e+1 -2.4956e-2 1.5713e+3 1.367e+1 2.6691e+1 # -Range: 0-200 EuCl3 EuCl3 = Eu+3 + 3 Cl- log_k 19.7149 - -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 -# Enthalpy of formation: -935.803 kJ/mol + -delta_H -170.861 kJ/mol # Calculated enthalpy of reaction EuCl3 +# Enthalpy of formation: -935.803 kJ/mol -analytic 3.2865e+1 -3.1877e-2 4.9792e+3 -8.2294e+0 8.4542e+1 # -Range: 0-200 EuCl3:6H2O EuCl3:6H2O = Eu+3 + 3 Cl- + 6 H2O log_k 4.909 - -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O -# Enthalpy of formation: -2781.66 kJ/mol + -delta_H -40.0288 kJ/mol # Calculated enthalpy of reaction EuCl3:6H2O +# Enthalpy of formation: -2781.66 kJ/mol -analytic -1.0987e+2 -2.9851e-2 4.9991e+3 4.3198e+1 8.493e+1 # -Range: 0-200 EuF3:0.5H2O EuF3:0.5H2O = 0.5 H2O + Eu+3 + 3 F- log_k -16.4847 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuF3:0.5H2O +# Enthalpy of formation: 0 kcal/mol EuO EuO + 2 H+ = Eu+2 + H2O log_k 37.48 - -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO -# Enthalpy of formation: -592.245 kJ/mol + -delta_H -221.196 kJ/mol # Calculated enthalpy of reaction EuO +# Enthalpy of formation: -592.245 kJ/mol -analytic -8.9517e+1 -1.7523e-2 1.4385e+4 3.3933e+1 2.2449e+2 # -Range: 0-300 EuOCl EuOCl + 2 H+ = Cl- + Eu+3 + H2O log_k 15.6683 - -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl -# Enthalpy of formation: -911.17 kJ/mol + -delta_H -147.173 kJ/mol # Calculated enthalpy of reaction EuOCl +# Enthalpy of formation: -911.17 kJ/mol -analytic -7.7446e+0 -1.496e-2 6.6242e+3 2.2813e+0 1.1249e+2 # -Range: 0-200 EuOHCO3 EuOHCO3 + 2 H+ = Eu+3 + H2O + HCO3- log_k 2.5239 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuOHCO3 +# Enthalpy of formation: 0 kcal/mol EuPO4:10H2O EuPO4:10H2O + H+ = Eu+3 + HPO4-2 + 10 H2O log_k -12.0782 - -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction EuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol EuS EuS + H+ = Eu+2 + HS- log_k 14.9068 - -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS -# Enthalpy of formation: -447.302 kJ/mol + -delta_H -96.4088 kJ/mol # Calculated enthalpy of reaction EuS +# Enthalpy of formation: -447.302 kJ/mol -analytic -4.1026e+1 -1.5582e-2 5.7842e+3 1.6639e+1 9.8238e+1 # -Range: 0-200 EuSO4 EuSO4 = Eu+2 + SO4-2 log_k -8.8449 - -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 -# Enthalpy of formation: -1471.08 kJ/mol + -delta_H 33.873 kJ/mol # Calculated enthalpy of reaction EuSO4 +# Enthalpy of formation: -1471.08 kJ/mol -analytic 3.0262e-1 -1.7571e-2 -3.0392e+3 2.5356e+0 -5.161e+1 # -Range: 0-200 Eucryptite LiAlSiO4 + 4 H+ = Al+3 + Li+ + SiO2 + 2 H2O log_k 13.6106 - -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite -# Enthalpy of formation: -2124.41 kJ/mol + -delta_H -141.818 kJ/mol # Calculated enthalpy of reaction Eucryptite +# Enthalpy of formation: -2124.41 kJ/mol -analytic -2.2213e+0 -8.2498e-3 6.4838e+3 -1.4183e+0 1.0117e+2 # -Range: 0-300 Fayalite Fe2SiO4 + 4 H+ = SiO2 + 2 Fe+2 + 2 H2O log_k 19.1113 - -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite -# Enthalpy of formation: -354.119 kcal/mol + -delta_H -152.256 kJ/mol # Calculated enthalpy of reaction Fayalite +# Enthalpy of formation: -354.119 kcal/mol -analytic 1.3853e+1 -3.5501e-3 7.1496e+3 -6.871e+0 -6.331e+4 # -Range: 0-300 Fe Fe + 2 H+ + 0.5 O2 = Fe+2 + H2O log_k 59.0325 - -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe -# Enthalpy of formation: 0 kcal/mol + -delta_H -372.029 kJ/mol # Calculated enthalpy of reaction Fe +# Enthalpy of formation: 0 kcal/mol -analytic -6.2882e+1 -2.0379e-2 2.069e+4 2.3673e+1 3.2287e+2 # -Range: 0-300 Fe(OH)2 Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O log_k 13.9045 - -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 -# Enthalpy of formation: -568.525 kJ/mol + -delta_H -95.4089 kJ/mol # Calculated enthalpy of reaction Fe(OH)2 +# Enthalpy of formation: -568.525 kJ/mol -analytic -8.6666e+1 -1.844e-2 7.5723e+3 3.2597e+1 1.1818e+2 # -Range: 0-300 Fe(OH)3 Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O log_k 5.6556 - -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 -# Enthalpy of formation: -823.013 kJ/mol + -delta_H -84.0824 kJ/mol # Calculated enthalpy of reaction Fe(OH)3 +# Enthalpy of formation: -823.013 kJ/mol -analytic -1.3316e+2 -3.1284e-2 7.9753e+3 4.9052e+1 1.2449e+2 # -Range: 0-300 Fe2(SO4)3 Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 log_k 3.2058 - -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 -# Enthalpy of formation: -2577.16 kJ/mol + -delta_H -250.806 kJ/mol # Calculated enthalpy of reaction Fe2(SO4)3 +# Enthalpy of formation: -2577.16 kJ/mol -analytic -5.8649e+2 -2.3718e-1 2.2736e+4 2.3601e+2 3.5495e+2 # -Range: 0-300 FeF2 FeF2 = Fe+2 + 2 F- log_k -2.3817 - -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 -# Enthalpy of formation: -711.26 kJ/mol + -delta_H -51.6924 kJ/mol # Calculated enthalpy of reaction FeF2 +# Enthalpy of formation: -711.26 kJ/mol -analytic -2.5687e+2 -8.4091e-2 8.4262e+3 1.0154e+2 1.3156e+2 # -Range: 0-300 FeF3 FeF3 = Fe+3 + 3 F- log_k -19.2388 - -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 -# Enthalpy of formation: -249 kcal/mol + -delta_H -13.8072 kJ/mol # Calculated enthalpy of reaction FeF3 +# Enthalpy of formation: -249 kcal/mol -analytic -1.6215e+1 -3.745e-2 -1.8926e+3 5.8485e+0 -3.2134e+1 # -Range: 0-200 FeO FeO + 2 H+ = Fe+2 + H2O log_k 13.5318 - -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO -# Enthalpy of formation: -65.02 kcal/mol + -delta_H -106.052 kJ/mol # Calculated enthalpy of reaction FeO +# Enthalpy of formation: -65.02 kcal/mol -analytic -7.875e+1 -1.8268e-2 7.6852e+3 2.9074e+1 1.1994e+2 # -Range: 0-300 FeSO4 FeSO4 = Fe+2 + SO4-2 log_k 2.6565 - -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 -# Enthalpy of formation: -928.771 kJ/mol + -delta_H -73.0878 kJ/mol # Calculated enthalpy of reaction FeSO4 +# Enthalpy of formation: -928.771 kJ/mol -analytic -2.0794e+2 -7.6891e-2 7.8705e+3 8.3685e+1 1.2287e+2 # -Range: 0-300 FeV2O4 FeV2O4 + 8 H+ = Fe+2 + 2 V+3 + 4 H2O log_k 280.5528 - -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 -# Enthalpy of formation: -5.8 kcal/mol + -delta_H -1733.42 kJ/mol # Calculated enthalpy of reaction FeV2O4 +# Enthalpy of formation: -5.8 kcal/mol -analytic -1.6736e+2 -1.9398e-2 9.5736e+4 5.3582e+1 1.6258e+3 # -Range: 0-200 Ferrite-Ca CaFe2O4 + 8 H+ = Ca+2 + 2 Fe+3 + 4 H2O log_k 21.5217 - -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca -# Enthalpy of formation: -363.494 kcal/mol + -delta_H -264.738 kJ/mol # Calculated enthalpy of reaction Ferrite-Ca +# Enthalpy of formation: -363.494 kcal/mol -analytic -2.8472e+2 -7.587e-2 2.0688e+4 1.0485e+2 3.2289e+2 # -Range: 0-300 Ferrite-Cu CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O log_k 10.316 - -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu -# Enthalpy of formation: -965.178 kJ/mol + -delta_H -211.647 kJ/mol # Calculated enthalpy of reaction Ferrite-Cu +# Enthalpy of formation: -965.178 kJ/mol -analytic -3.1271e+2 -7.9976e-2 1.8818e+4 1.1466e+2 2.9374e+2 # -Range: 0-300 Ferrite-Dicalcium Ca2Fe2O5 + 10 H+ = 2 Ca+2 + 2 Fe+3 + 5 H2O log_k 56.8331 - -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium -# Enthalpy of formation: -2139.26 kJ/mol + -delta_H -475.261 kJ/mol # Calculated enthalpy of reaction Ferrite-Dicalcium +# Enthalpy of formation: -2139.26 kJ/mol -analytic -3.6277e+2 -9.5015e-2 3.3898e+4 1.3506e+2 5.2906e+2 # -Range: 0-300 Ferrite-Mg MgFe2O4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O log_k 21.0551 - -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg -# Enthalpy of formation: -1428.42 kJ/mol + -delta_H -280.056 kJ/mol # Calculated enthalpy of reaction Ferrite-Mg +# Enthalpy of formation: -1428.42 kJ/mol -analytic -2.8297e+2 -7.482e-2 2.1333e+4 1.0295e+2 3.3296e+2 # -Range: 0-300 Ferrite-Zn ZnFe2O4 + 8 H+ = Zn+2 + 2 Fe+3 + 4 H2O log_k 11.7342 - -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn -# Enthalpy of formation: -1169.29 kJ/mol + -delta_H -226.609 kJ/mol # Calculated enthalpy of reaction Ferrite-Zn +# Enthalpy of formation: -1169.29 kJ/mol -analytic -2.9809e+2 -7.7263e-2 1.9067e+4 1.0866e+2 2.9761e+2 # -Range: 0-300 Ferroselite FeSe2 + 0.5 H2O = 0.25 O2 + Fe+3 + H+ + 2 Se-2 log_k -80.7998 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite -# Enthalpy of formation: -25 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ferroselite +# Enthalpy of formation: -25 kcal/mol -analytic -7.2971e+1 -2.4992e-2 -1.6246e+4 2.186e+1 -2.5348e+2 # -Range: 0-300 Ferrosilite FeSiO3 + 2 H+ = Fe+2 + H2O + SiO2 log_k 7.4471 - -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite -# Enthalpy of formation: -285.658 kcal/mol + -delta_H -60.6011 kJ/mol # Calculated enthalpy of reaction Ferrosilite +# Enthalpy of formation: -285.658 kcal/mol -analytic 9.0041e+0 3.7917e-3 5.1625e+3 -6.3009e+0 -3.9565e+5 # -Range: 0-300 Fluorapatite Ca5(PO4)3F + 3 H+ = F- + 3 HPO4-2 + 5 Ca+2 log_k -24.994 - -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite -# Enthalpy of formation: -6836.12 kJ/mol + -delta_H -90.8915 kJ/mol # Calculated enthalpy of reaction Fluorapatite +# Enthalpy of formation: -6836.12 kJ/mol -analytic -9.3648e+2 -3.2688e-1 2.4398e+4 3.7461e+2 3.8098e+2 # -Range: 0-300 Fluorite CaF2 = Ca+2 + 2 F- log_k -10.037 - -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite -# Enthalpy of formation: -293 kcal/mol + -delta_H 12.1336 kJ/mol # Calculated enthalpy of reaction Fluorite +# Enthalpy of formation: -293 kcal/mol -analytic -2.5036e+2 -8.4183e-2 4.9525e+3 1.0054e+2 7.7353e+1 # -Range: 0-300 Forsterite Mg2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mg+2 log_k 27.8626 - -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite -# Enthalpy of formation: -520 kcal/mol + -delta_H -205.614 kJ/mol # Calculated enthalpy of reaction Forsterite +# Enthalpy of formation: -520 kcal/mol -analytic -7.6195e+1 -1.4013e-2 1.4763e+4 2.509e+1 -3.0379e+5 # -Range: 0-300 Foshagite Ca4Si3O9(OH)2:0.5H2O + 8 H+ = 3 SiO2 + 4 Ca+2 + 5.5 H2O log_k 65.921 - -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite -# Enthalpy of formation: -1438.27 kcal/mol + -delta_H -359.839 kJ/mol # Calculated enthalpy of reaction Foshagite +# Enthalpy of formation: -1438.27 kcal/mol -analytic 2.9983e+1 5.5272e-3 2.3427e+4 -1.3879e+1 -8.9461e+5 # -Range: 0-300 Frankdicksonite BaF2 = Ba+2 + 2 F- log_k -5.76 - -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Frankdicksonite +# Enthalpy of formation: 0 kcal/mol Freboldite CoSe = Co+2 + Se-2 log_k -24.3358 - -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite -# Enthalpy of formation: -15.295 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Freboldite +# Enthalpy of formation: -15.295 kcal/mol -analytic -1.3763e+1 -1.6924e-3 -3.6938e+3 9.3574e-1 -6.2723e+1 # -Range: 0-200 Ga Ga + 3 H+ + 0.75 O2 = Ga+3 + 1.5 H2O log_k 92.3567 - -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga -# Enthalpy of formation: 0 kJ/mol + -delta_H -631.368 kJ/mol # Calculated enthalpy of reaction Ga +# Enthalpy of formation: 0 kJ/mol -analytic -1.3027e+2 -3.9539e-2 3.6027e+4 4.628e+1 -8.5461e+4 # -Range: 0-300 Galena PbS + H+ = HS- + Pb+2 log_k -14.8544 - -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena -# Enthalpy of formation: -23.5 kcal/mol + -delta_H 83.1361 kJ/mol # Calculated enthalpy of reaction Galena +# Enthalpy of formation: -23.5 kcal/mol -analytic -1.2124e+2 -4.3477e-2 -1.6463e+3 5.0454e+1 -2.5654e+1 # -Range: 0-300 Gaylussite CaNa2(CO3)2:5H2O + 2 H+ = Ca+2 + 2 HCO3- + 2 Na+ + 5 H2O log_k 11.1641 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gaylussite +# Enthalpy of formation: 0 kcal/mol Gd Gd + 3 H+ + 0.75 O2 = Gd+3 + 1.5 H2O log_k 180.7573 - -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd -# Enthalpy of formation: 0 kJ/mol + -delta_H -1106.67 kJ/mol # Calculated enthalpy of reaction Gd +# Enthalpy of formation: 0 kJ/mol -analytic -3.3949e+2 -6.5698e-2 7.4278e+4 1.2189e+2 -9.7055e+5 # -Range: 0-300 Gd(OH)3 Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O log_k 15.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3 +# Enthalpy of formation: 0 kcal/mol Gd(OH)3(am) Gd(OH)3 + 3 H+ = Gd+3 + 3 H2O log_k 17.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Gd2(CO3)3 Gd2(CO3)3 + 3 H+ = 2 Gd+3 + 3 HCO3- log_k -3.7136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Gd2O3 Gd2O3 + 6 H+ = 2 Gd+3 + 3 H2O log_k 53.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gd2O3 +# Enthalpy of formation: 0 kcal/mol GdF3:.5H2O GdF3:.5H2O = 0.5 H2O + Gd+3 + 3 F- log_k -16.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction GdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol GdPO4:10H2O GdPO4:10H2O + H+ = Gd+3 + HPO4-2 + 10 H2O log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction GdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Gehlenite Ca2Al2SiO7 + 10 H+ = SiO2 + 2 Al+3 + 2 Ca+2 + 5 H2O log_k 56.2997 - -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite -# Enthalpy of formation: -951.225 kcal/mol + -delta_H -489.934 kJ/mol # Calculated enthalpy of reaction Gehlenite +# Enthalpy of formation: -951.225 kcal/mol -analytic -2.1784e+2 -6.72e-2 2.9779e+4 7.8488e+1 4.6473e+2 # -Range: 0-300 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O log_k 7.756 - -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite -# Enthalpy of formation: -309.065 kcal/mol + -delta_H -102.788 kJ/mol # Calculated enthalpy of reaction Gibbsite +# Enthalpy of formation: -309.065 kcal/mol -analytic -1.1403e+2 -3.6453e-2 7.7236e+3 4.3134e+1 1.2055e+2 # -Range: 0-300 Gismondine Ca2Al4Si4O16:9H2O + 16 H+ = 2 Ca+2 + 4 Al+3 + 4 SiO2 + 17 H2O log_k 41.717 - -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Gismondine +# Enthalpy of formation: 0 kcal/mol Glauberite Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 log_k -5.469 - -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Glauberite +# Enthalpy of formation: 0 kcal/mol Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O log_k 0.5345 - -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite -# Enthalpy of formation: -559.328 kJ/mol + -delta_H -61.9291 kJ/mol # Calculated enthalpy of reaction Goethite +# Enthalpy of formation: -559.328 kJ/mol -analytic -6.0331e+1 -1.0847e-2 4.7759e+3 1.9429e+1 8.1122e+1 # -Range: 0-200 Greenalite Fe3Si2O5(OH)4 + 6 H+ = 2 SiO2 + 3 Fe+2 + 5 H2O log_k 22.6701 - -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite -# Enthalpy of formation: -787.778 kcal/mol + -delta_H -165.297 kJ/mol # Calculated enthalpy of reaction Greenalite +# Enthalpy of formation: -787.778 kcal/mol -analytic -1.4187e+1 -3.8377e-3 1.171e+4 1.6442e+0 -4.829e+5 # -Range: 0-300 Grossular Ca3Al2(SiO4)3 + 12 H+ = 2 Al+3 + 3 Ca+2 + 3 SiO2 + 6 H2O log_k 51.9228 - -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular -# Enthalpy of formation: -1582.74 kcal/mol + -delta_H -432.006 kJ/mol # Calculated enthalpy of reaction Grossular +# Enthalpy of formation: -1582.74 kcal/mol -analytic 2.9389e+1 -2.2478e-2 2.0323e+4 -1.4624e+1 -2.5674e+5 # -Range: 0-300 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O log_k -4.4823 - -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum -# Enthalpy of formation: -2022.69 kJ/mol + -delta_H -1.66746 kJ/mol # Calculated enthalpy of reaction Gypsum +# Enthalpy of formation: -2022.69 kJ/mol -analytic -2.4417e+2 -8.3329e-2 5.5958e+3 9.9301e+1 8.7389e+1 # -Range: 0-300 Gyrolite Ca2Si3O7(OH)2:1.5H2O + 4 H+ = 2 Ca+2 + 3 SiO2 + 4.5 H2O log_k 22.9099 - -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite -# Enthalpy of formation: -1176.55 kcal/mol + -delta_H -82.862 kJ/mol # Calculated enthalpy of reaction Gyrolite +# Enthalpy of formation: -1176.55 kcal/mol -analytic -2.4416e+1 1.4646e-2 1.6181e+4 2.3723e+0 -1.5369e+6 # -Range: 0-300 HTcO4 HTcO4 = H+ + TcO4- log_k 5.9566 - -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 -# Enthalpy of formation: -703.945 kJ/mol + -delta_H -12.324 kJ/mol # Calculated enthalpy of reaction HTcO4 +# Enthalpy of formation: -703.945 kJ/mol -analytic 3.0005e+1 7.6416e-3 -5.3546e+1 -1.0568e+1 -9.1953e-1 # -Range: 0-200 Haiweeite Ca(UO2)2(Si2O5)3:5H2O + 6 H+ = Ca+2 + 2 UO2+2 + 6 SiO2 + 8 H2O log_k -7.0413 - -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Haiweeite +# Enthalpy of formation: 0 kcal/mol Halite NaCl = Cl- + Na+ log_k 1.5855 - -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite -# Enthalpy of formation: -98.26 kcal/mol + -delta_H 3.7405 kJ/mol # Calculated enthalpy of reaction Halite +# Enthalpy of formation: -98.26 kcal/mol -analytic -1.0163e+2 -3.4761e-2 2.2796e+3 4.2802e+1 3.5602e+1 # -Range: 0-300 Hatrurite Ca3SiO5 + 6 H+ = SiO2 + 3 Ca+2 + 3 H2O log_k 73.4056 - -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite -# Enthalpy of formation: -700.234 kcal/mol + -delta_H -434.684 kJ/mol # Calculated enthalpy of reaction Hatrurite +# Enthalpy of formation: -700.234 kcal/mol -analytic -4.5448e+1 -1.9998e-2 2.38e+4 1.8494e+1 -7.3385e+4 # -Range: 0-300 Hausmannite Mn3O4 + 8 H+ = Mn+2 + 2 Mn+3 + 4 H2O log_k 10.1598 - -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite -# Enthalpy of formation: -1387.83 kJ/mol + -delta_H -268.121 kJ/mol # Calculated enthalpy of reaction Hausmannite +# Enthalpy of formation: -1387.83 kJ/mol -analytic -2.06e+2 -2.2214e-2 2.016e+4 6.27e+1 3.1464e+2 # -Range: 0-300 Heazlewoodite Ni3S2 + 4 H+ + 0.5 O2 = H2O + 2 HS- + 3 Ni+2 log_k 28.2477 - -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite -# Enthalpy of formation: -203.012 kJ/mol + -delta_H -270.897 kJ/mol # Calculated enthalpy of reaction Heazlewoodite +# Enthalpy of formation: -203.012 kJ/mol -analytic -3.5439e+2 -1.174e-1 2.1811e+4 1.3919e+2 3.4044e+2 # -Range: 0-300 Hedenbergite CaFe(SiO3)2 + 4 H+ = Ca+2 + Fe+2 + 2 H2O + 2 SiO2 log_k 19.606 - -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite -# Enthalpy of formation: -678.276 kcal/mol + -delta_H -124.507 kJ/mol # Calculated enthalpy of reaction Hedenbergite +# Enthalpy of formation: -678.276 kcal/mol -analytic -1.9473e+1 1.5288e-3 1.291e+4 2.1729e+0 -9.0058e+5 # -Range: 0-300 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O log_k 0.1086 - -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite -# Enthalpy of formation: -197.72 kcal/mol + -delta_H -129.415 kJ/mol # Calculated enthalpy of reaction Hematite +# Enthalpy of formation: -197.72 kcal/mol -analytic -2.2015e+2 -6.029e-2 1.1812e+4 8.0253e+1 1.8438e+2 # -Range: 0-300 Hercynite FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O log_k 28.8484 - -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite -# Enthalpy of formation: -1966.45 kJ/mol + -delta_H -345.961 kJ/mol # Calculated enthalpy of reaction Hercynite +# Enthalpy of formation: -1966.45 kJ/mol -analytic -3.1848e+2 -7.9501e-2 2.5892e+4 1.1483e+2 4.0412e+2 # -Range: 0-300 Herzenbergite SnS + H+ = HS- + Sn+2 log_k -15.5786 - -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite -# Enthalpy of formation: -25.464 kcal/mol + -delta_H 81.6466 kJ/mol # Calculated enthalpy of reaction Herzenbergite +# Enthalpy of formation: -25.464 kcal/mol -analytic -1.3576e+2 -4.6594e-2 -1.1572e+3 5.574e+1 -1.8018e+1 # -Range: 0-300 @@ -12721,2915 +12721,2915 @@ Heulandite # Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6 +8.6600 H+ = + 0.0650 Ba++ + 0.1320 K+ + 0.1750 Sr++ + 0.3830 Na+ + 0.5850 Ca++ + 2.1650 Al+++ + 6.8350 SiO2 + 10.3300 H2O Ba.065Sr.175Ca.585K.132Na.383Al2.165Si6.835O18:6H2O + 8.66 H+ = 0.065 Ba+2 + 0.132 K+ + 0.175 Sr+2 + 0.383 Na+ + 0.585 Ca+2 + 2.165 Al+3 + 6.835 SiO2 + 10.33 H2O log_k 3.3506 - -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite -# Enthalpy of formation: -10594.5 kJ/mol + -delta_H -97.2942 kJ/mol # Calculated enthalpy of reaction Heulandite +# Enthalpy of formation: -10594.5 kJ/mol -analytic -1.8364e+1 2.7879e-2 2.8426e+4 -1.7427e+1 -3.4723e+6 # -Range: 0-300 Hexahydrite MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O log_k -1.7268 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hexahydrite +# Enthalpy of formation: 0 kcal/mol Hf(s) Hf + 4 H+ + O2 = Hf+4 + 2 H2O log_k 189.9795 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf -# Enthalpy of formation: -0.003 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf +# Enthalpy of formation: -0.003 kJ/mol HfB2 HfB2 + 2.75 H+ + 2.25 H2O = 0.75 B(OH)3 + Hf+4 + 1.25 BH4- log_k 55.7691 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 -# Enthalpy of formation: -78.6 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfB2 +# Enthalpy of formation: -78.6 kJ/mol HfBr2 HfBr2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Br- log_k 114.9446 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 -# Enthalpy of formation: -98 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr2 +# Enthalpy of formation: -98 kJ/mol HfBr4 HfBr4 = Hf+4 + 4 Br- log_k 48.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 -# Enthalpy of formation: -183.1 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfBr4 +# Enthalpy of formation: -183.1 kJ/mol HfC HfC + 3 H+ + 2 O2 = H2O + HCO3- + Hf+4 log_k 215.0827 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfC -# Enthalpy of formation: -54 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfC +# Enthalpy of formation: -54 kJ/mol HfCl2 HfCl2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 Cl- log_k 109.1624 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 -# Enthalpy of formation: -125 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl2 +# Enthalpy of formation: -125 kJ/mol HfCl4 HfCl4 = Hf+4 + 4 Cl- log_k 38.0919 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 -# Enthalpy of formation: -236.7 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfCl4 +# Enthalpy of formation: -236.7 kJ/mol HfF2 HfF2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 F- log_k 81.7647 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 -# Enthalpy of formation: -235 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF2 +# Enthalpy of formation: -235 kJ/mol HfF4 HfF4 = Hf+4 + 4 F- log_k -19.2307 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 -# Enthalpy of formation: -461.4 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfF4 +# Enthalpy of formation: -461.4 kJ/mol HfI2 HfI2 + 2 H+ + 0.5 O2 = H2O + Hf+4 + 2 I- log_k 117.4971 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 -# Enthalpy of formation: -65 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI2 +# Enthalpy of formation: -65 kJ/mol HfI4 HfI4 = Hf+4 + 4 I- log_k 54.1798 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 -# Enthalpy of formation: -118 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfI4 +# Enthalpy of formation: -118 kJ/mol HfN HfN + 4 H+ + 0.25 O2 = 0.5 H2O + Hf+4 + NH3 log_k 69.4646 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfN -# Enthalpy of formation: -89.3 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfN +# Enthalpy of formation: -89.3 kJ/mol HfO2 HfO2 + 4 H+ = Hf+4 + 2 H2O log_k 1.1829 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 -# Enthalpy of formation: -267.1 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfO2 +# Enthalpy of formation: -267.1 kJ/mol HfS2 HfS2 + 2 H+ = Hf+4 + 2 HS- log_k -1.5845 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 -# Enthalpy of formation: -140 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS2 +# Enthalpy of formation: -140 kJ/mol HfS3 HfS3 + H+ = HS- + Hf+4 + S2-2 log_k -18.9936 - -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 -# Enthalpy of formation: -149 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HfS3 +# Enthalpy of formation: -149 kJ/mol Hg2SO4 Hg2SO4 = Hg2+2 + SO4-2 log_k -6.117 - -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 -# Enthalpy of formation: -743.09 kJ/mol + -delta_H 0.30448 kJ/mol # Calculated enthalpy of reaction Hg2SO4 +# Enthalpy of formation: -743.09 kJ/mol -analytic -3.2342e+1 -1.9881e-2 1.6292e+3 1.0781e+1 2.7677e+1 # -Range: 0-200 Hg2SeO3 Hg2SeO3 = Hg2+2 + SeO3-2 log_k -14.2132 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hg2SeO3 +# Enthalpy of formation: 0 kcal/mol HgSeO3 HgSeO3 = Hg+2 + SeO3-2 log_k -13.8957 - -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HgSeO3 +# Enthalpy of formation: 0 kcal/mol Hillebrandite Ca2SiO3(OH)2:0.17H2O + 4 H+ = SiO2 + 2 Ca+2 + 3.17 H2O log_k 36.819 - -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite -# Enthalpy of formation: -637.404 kcal/mol + -delta_H -203.074 kJ/mol # Calculated enthalpy of reaction Hillebrandite +# Enthalpy of formation: -637.404 kcal/mol -analytic -1.936e+1 -7.5176e-3 1.1947e+4 8.0558e+0 -1.4504e+5 # -Range: 0-300 Hinsdalite Al3PPbSO8(OH)6 + 7 H+ = HPO4-2 + Pb+2 + SO4-2 + 3 Al+3 + 6 H2O log_k 9.8218 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hinsdalite +# Enthalpy of formation: 0 kcal/mol Ho Ho + 3 H+ + 0.75 O2 = Ho+3 + 1.5 H2O log_k 182.8097 - -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho -# Enthalpy of formation: 0 kJ/mol + -delta_H -1126.75 kJ/mol # Calculated enthalpy of reaction Ho +# Enthalpy of formation: 0 kJ/mol -analytic -6.5903e+1 -2.819e-2 5.937e+4 2.3421e+1 9.2643e+2 # -Range: 0-300 Ho(OH)3 Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O log_k 15.3852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3 +# Enthalpy of formation: 0 kcal/mol Ho(OH)3(am) Ho(OH)3 + 3 H+ = Ho+3 + 3 H2O log_k 17.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Ho2(CO3)3 Ho2(CO3)3 + 3 H+ = 2 Ho+3 + 3 HCO3- log_k -2.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Ho2O3 Ho2O3 + 6 H+ = 2 Ho+3 + 3 H2O log_k 47.3 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ho2O3 +# Enthalpy of formation: 0 kcal/mol HoF3:.5H2O HoF3:.5H2O = 0.5 H2O + Ho+3 + 3 F- log_k -16.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HoF3:.5H2O +# Enthalpy of formation: 0 kcal/mol HoPO4:10H2O HoPO4:10H2O + H+ = HPO4-2 + Ho+3 + 10 H2O log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction HoPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Hopeite Zn3(PO4)2:4H2O + 2 H+ = 2 HPO4-2 + 3 Zn+2 + 4 H2O log_k -10.6563 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hopeite +# Enthalpy of formation: 0 kcal/mol Huntite CaMg3(CO3)4 + 4 H+ = Ca+2 + 3 Mg+2 + 4 HCO3- log_k 10.301 - -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite -# Enthalpy of formation: -1082.6 kcal/mol + -delta_H -171.096 kJ/mol # Calculated enthalpy of reaction Huntite +# Enthalpy of formation: -1082.6 kcal/mol -analytic -6.5e+2 -1.9671e-1 2.4815e+4 2.5688e+2 3.874e+2 # -Range: 0-300 Hydroboracite MgCaB6O11:6H2O + 4 H+ + H2O = Ca+2 + Mg+2 + 6 B(OH)3 log_k 20.3631 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydroboracite +# Enthalpy of formation: 0 kcal/mol Hydrocerussite Pb3(CO3)2(OH)2 + 4 H+ = 2 H2O + 2 HCO3- + 3 Pb+2 log_k 1.8477 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrocerussite +# Enthalpy of formation: 0 kcal/mol Hydromagnesite Mg5(CO3)4(OH)2:4H2O + 6 H+ = 4 HCO3- + 5 Mg+2 + 6 H2O log_k 30.8539 - -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite -# Enthalpy of formation: -1557.09 kcal/mol + -delta_H -289.696 kJ/mol # Calculated enthalpy of reaction Hydromagnesite +# Enthalpy of formation: -1557.09 kcal/mol -analytic -7.9288e+2 -2.1448e-1 3.6749e+4 3.0888e+2 5.7367e+2 # -Range: 0-300 Hydrophilite CaCl2 = Ca+2 + 2 Cl- log_k 11.7916 - -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite -# Enthalpy of formation: -795.788 kJ/mol + -delta_H -81.4545 kJ/mol # Calculated enthalpy of reaction Hydrophilite +# Enthalpy of formation: -795.788 kJ/mol -analytic -2.2278e+2 -8.1414e-2 9.0298e+3 9.2349e+1 1.4097e+2 # -Range: 0-300 Hydroxylapatite Ca5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 log_k -3.0746 - -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite -# Enthalpy of formation: -6685.52 kJ/mol + -delta_H -191.982 kJ/mol # Calculated enthalpy of reaction Hydroxylapatite +# Enthalpy of formation: -6685.52 kJ/mol -analytic -8.5221e+2 -2.943e-1 2.8125e+4 3.4044e+2 4.3911e+2 # -Range: 0-300 Hydrozincite Zn5(OH)6(CO3)2 + 8 H+ = 2 HCO3- + 5 Zn+2 + 6 H2O log_k 30.3076 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hydrozincite +# Enthalpy of formation: 0 kcal/mol I2 I2 + H2O = 0.5 O2 + 2 H+ + 2 I- log_k -24.8084 - -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 -# Enthalpy of formation: 0 kJ/mol + -delta_H 165.967 kJ/mol # Calculated enthalpy of reaction I2 +# Enthalpy of formation: 0 kJ/mol -analytic -1.7135e+2 -6.281e-2 -4.7225e+3 7.3181e+1 -7.364e+1 # -Range: 0-300 Ice H2O = H2O log_k 0.1387 - -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice -# Enthalpy of formation: -69.93 kcal/mol + -delta_H 6.74879 kJ/mol # Calculated enthalpy of reaction Ice +# Enthalpy of formation: -69.93 kcal/mol -analytic -2.326e+1 4.7948e-4 7.7351e+2 8.3499e+0 1.3143e+1 # -Range: 0-200 Illite K0.6Mg0.25Al1.8Al0.5Si3.5O10(OH)2 + 8 H+ = 0.25 Mg+2 + 0.6 K+ + 2.3 Al+3 + 3.5 SiO2 + 5 H2O log_k 9.026 - -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite -# Enthalpy of formation: -1394.71 kcal/mol + -delta_H -171.764 kJ/mol # Calculated enthalpy of reaction Illite +# Enthalpy of formation: -1394.71 kcal/mol -analytic 2.6069e+1 -1.2553e-3 1.367e+4 -2.0232e+1 -1.1204e+6 # -Range: 0-300 Ilmenite FeTiO3 + 2 H+ + H2O = Fe+2 + Ti(OH)4 log_k 0.9046 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite -# Enthalpy of formation: -1236.65 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ilmenite +# Enthalpy of formation: -1236.65 kJ/mol In In + 3 H+ + 0.75 O2 = In+3 + 1.5 H2O log_k 81.6548 - -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In -# Enthalpy of formation: 0 kJ/mol + -delta_H -524.257 kJ/mol # Calculated enthalpy of reaction In +# Enthalpy of formation: 0 kJ/mol -analytic -1.1773e+2 -3.7657e-2 3.1802e+4 4.2438e+1 -9.6348e+4 # -Range: 0-300 Jadeite NaAl(SiO3)2 + 4 H+ = Al+3 + Na+ + 2 H2O + 2 SiO2 log_k 8.3888 - -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite -# Enthalpy of formation: -722.116 kcal/mol + -delta_H -84.4415 kJ/mol # Calculated enthalpy of reaction Jadeite +# Enthalpy of formation: -722.116 kcal/mol -analytic 1.5934e+0 5.0757e-3 9.5602e+3 -7.0164e+0 -8.4454e+5 # -Range: 0-300 Jarosite KFe3(SO4)2(OH)6 + 6 H+ = K+ + 2 SO4-2 + 3 Fe+3 + 6 H2O log_k -9.3706 - -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite -# Enthalpy of formation: -894.79 kcal/mol + -delta_H -191.343 kJ/mol # Calculated enthalpy of reaction Jarosite +# Enthalpy of formation: -894.79 kcal/mol -analytic -1.0813e+2 -5.0381e-2 9.6893e+3 3.2832e+1 1.6457e+2 # -Range: 0-200 Jarosite-Na NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 2 SO4-2 + 3 Fe+3 + 6 H2O log_k -5.4482 - -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Jarosite-Na +# Enthalpy of formation: 0 kcal/mol K K + H+ + 0.25 O2 = 0.5 H2O + K+ log_k 70.9861 - -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K -# Enthalpy of formation: 0 kJ/mol + -delta_H -392.055 kJ/mol # Calculated enthalpy of reaction K +# Enthalpy of formation: 0 kJ/mol -analytic -3.1102e+1 -1.0003e-2 2.1338e+4 1.3534e+1 3.3296e+2 # -Range: 0-300 K-Feldspar KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar -# Enthalpy of formation: -949.188 kcal/mol + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction K-Feldspar +# Enthalpy of formation: -949.188 kcal/mol -analytic -1.0684e+0 1.3111e-2 1.1671e+4 -9.9129e+0 -1.5855e+6 # -Range: 0-300 K2CO3:1.5H2O K2CO3:1.5H2O + H+ = HCO3- + 1.5 H2O + 2 K+ log_k 13.3785 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction K2CO3:1.5H2O +# Enthalpy of formation: 0 kcal/mol K2O K2O + 2 H+ = H2O + 2 K+ log_k 84.0405 - -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O -# Enthalpy of formation: -86.8 kcal/mol + -delta_H -427.006 kJ/mol # Calculated enthalpy of reaction K2O +# Enthalpy of formation: -86.8 kcal/mol -analytic -1.8283e+1 -5.2255e-3 2.3184e+4 1.0553e+1 3.6177e+2 # -Range: 0-300 K2Se K2Se = Se-2 + 2 K+ log_k 11.2925 - -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se -# Enthalpy of formation: -92 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction K2Se +# Enthalpy of formation: -92 kcal/mol -analytic 1.8182e+1 7.8828e-3 2.6345e+3 -7.3075e+0 4.4732e+1 # -Range: 0-200 K2UO4 K2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 K+ log_k 33.8714 - -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 -# Enthalpy of formation: -1920.7 kJ/mol + -delta_H -174.316 kJ/mol # Calculated enthalpy of reaction K2UO4 +# Enthalpy of formation: -1920.7 kJ/mol -analytic -7.0905e+1 -2.568e-3 1.2244e+4 2.6056e+1 2.0794e+2 # -Range: 0-200 K3H(SO4)2 K3H(SO4)2 = H+ + 2 SO4-2 + 3 K+ log_k -3.6233 - -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction K3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol K8H4(CO3)6:3H2O K8H4(CO3)6:3H2O + 2 H+ = 3 H2O + 6 HCO3- + 8 K+ log_k 27.7099 - -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction K8H4(CO3)6:3H2O +# Enthalpy of formation: 0 kcal/mol KAl(SO4)2 KAl(SO4)2 = Al+3 + K+ + 2 SO4-2 log_k 3.3647 - -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 -# Enthalpy of formation: -2470.29 kJ/mol + -delta_H -139.485 kJ/mol # Calculated enthalpy of reaction KAl(SO4)2 +# Enthalpy of formation: -2470.29 kJ/mol -analytic -4.2785e+2 -1.6303e-1 1.5311e+4 1.7312e+2 2.3904e+2 # -Range: 0-300 KBr KBr = Br- + K+ log_k 1.0691 - -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr -# Enthalpy of formation: -393.798 kJ/mol + -delta_H 20.125 kJ/mol # Calculated enthalpy of reaction KBr +# Enthalpy of formation: -393.798 kJ/mol -analytic -7.3164e+1 -3.124e-2 4.814e+2 3.3104e+1 7.5336e+0 # -Range: 0-300 KMgCl3 KMgCl3 = K+ + Mg+2 + 3 Cl- log_k 21.2618 - -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 -# Enthalpy of formation: -1086.6 kJ/mol + -delta_H -132.768 kJ/mol # Calculated enthalpy of reaction KMgCl3 +# Enthalpy of formation: -1086.6 kJ/mol -analytic -8.4641e+0 -3.2688e-2 5.1496e+3 8.9652e+0 8.745e+1 # -Range: 0-200 KMgCl3:2H2O KMgCl3:2H2O = K+ + Mg+2 + 2 H2O + 3 Cl- log_k 13.9755 - -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O -# Enthalpy of formation: -1714.2 kJ/mol + -delta_H -76.8449 kJ/mol # Calculated enthalpy of reaction KMgCl3:2H2O +# Enthalpy of formation: -1714.2 kJ/mol -analytic -5.9982e+1 -3.3015e-2 4.6174e+3 2.7602e+1 7.8431e+1 # -Range: 0-200 KNaCO3:6H2O KNaCO3:6H2O + H+ = HCO3- + K+ + Na+ + 6 H2O log_k 10.2593 - -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction KNaCO3:6H2O +# Enthalpy of formation: 0 kcal/mol KTcO4 KTcO4 = K+ + TcO4- log_k -2.2667 - -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 -# Enthalpy of formation: -1021.67 kJ/mol + -delta_H 53.2363 kJ/mol # Calculated enthalpy of reaction KTcO4 +# Enthalpy of formation: -1021.67 kJ/mol -analytic 1.8058e+1 -8.4795e-4 -2.3985e+3 -4.1788e+0 -1.5029e+5 # -Range: 0-300 KUO2AsO4 KUO2AsO4 + 2 H+ = H2AsO4- + K+ + UO2+2 log_k -4.1741 - -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction KUO2AsO4 +# Enthalpy of formation: 0 kcal/mol Kainite KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O log_k -0.3114 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Kainite +# Enthalpy of formation: 0 kcal/mol Kalicinite KHCO3 = HCO3- + K+ log_k 0.2837 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Kalicinite +# Enthalpy of formation: 0 kcal/mol Kalsilite KAlSiO4 + 4 H+ = Al+3 + K+ + SiO2 + 2 H2O log_k 10.8987 - -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite -# Enthalpy of formation: -509.408 kcal/mol + -delta_H -108.583 kJ/mol # Calculated enthalpy of reaction Kalsilite +# Enthalpy of formation: -509.408 kcal/mol -analytic -6.7595e+0 -7.4301e-3 6.538e+3 1.8999e-1 -2.288e+5 # -Range: 0-300 Kaolinite Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 SiO2 + 5 H2O log_k 6.8101 - -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite -# Enthalpy of formation: -982.221 kcal/mol + -delta_H -151.779 kJ/mol # Calculated enthalpy of reaction Kaolinite +# Enthalpy of formation: -982.221 kcal/mol -analytic 1.6835e+1 -7.8939e-3 7.7636e+3 -1.219e+1 -3.2354e+5 # -Range: 0-300 Karelianite V2O3 + 6 H+ = 2 V+3 + 3 H2O log_k 9.9424 - -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite -# Enthalpy of formation: -1218.98 kJ/mol + -delta_H -160.615 kJ/mol # Calculated enthalpy of reaction Karelianite +# Enthalpy of formation: -1218.98 kJ/mol -analytic -2.7961e+1 -7.1499e-3 6.7749e+3 5.8146e+0 2.6039e+5 # -Range: 0-300 Kasolite Pb(UO2)SiO4:H2O + 4 H+ = Pb+2 + SiO2 + UO2+2 + 3 H2O log_k 7.2524 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Kasolite +# Enthalpy of formation: 0 kcal/mol Katoite Ca3Al2H12O12 + 12 H+ = 2 Al+3 + 3 Ca+2 + 12 H2O log_k 78.9437 - -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Katoite +# Enthalpy of formation: 0 kcal/mol Kieserite MgSO4:H2O = H2O + Mg+2 + SO4-2 log_k -0.267 - -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Kieserite +# Enthalpy of formation: 0 kcal/mol Klockmannite CuSe = Cu+2 + Se-2 log_k -41.6172 - -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite -# Enthalpy of formation: -10 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Klockmannite +# Enthalpy of formation: -10 kcal/mol -analytic -2.3021e+1 -2.1458e-3 -8.5938e+3 4.39e+0 -1.4593e+2 # -Range: 0-200 Krutaite CuSe2 + H2O = 0.5 O2 + Cu+2 + 2 H+ + 2 Se-2 log_k -107.6901 - -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite -# Enthalpy of formation: -11.5 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Krutaite +# Enthalpy of formation: -11.5 kcal/mol -analytic -3.7735e+1 -8.7548e-4 -2.6352e+4 7.5528e+0 -4.4749e+2 # -Range: 0-200 Kyanite Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O log_k 15.674 - -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite -# Enthalpy of formation: -616.897 kcal/mol + -delta_H -230.919 kJ/mol # Calculated enthalpy of reaction Kyanite +# Enthalpy of formation: -616.897 kcal/mol -analytic -7.3335e+1 -3.2853e-2 1.2166e+4 2.3412e+1 1.8986e+2 # -Range: 0-300 La La + 3 H+ + 0.75 O2 = La+3 + 1.5 H2O log_k 184.7155 - -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La -# Enthalpy of formation: 0 kJ/mol + -delta_H -1129.26 kJ/mol # Calculated enthalpy of reaction La +# Enthalpy of formation: 0 kJ/mol -analytic -5.9508e+1 -2.7578e-2 5.9327e+4 2.1589e+1 9.2577e+2 # -Range: 0-300 La(OH)3 La(OH)3 + 3 H+ = La+3 + 3 H2O log_k 20.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3 +# Enthalpy of formation: 0 kcal/mol La(OH)3(am) La(OH)3 + 3 H+ = La+3 + 3 H2O log_k 23.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La(OH)3(am) +# Enthalpy of formation: 0 kcal/mol La2(CO3)3:8H2O La2(CO3)3:8H2O + 3 H+ = 2 La+3 + 3 HCO3- + 8 H2O log_k -4.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La2(CO3)3:8H2O +# Enthalpy of formation: 0 kcal/mol La2O3 La2O3 + 6 H+ = 2 La+3 + 3 H2O log_k 66.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction La2O3 +# Enthalpy of formation: 0 kcal/mol LaCl3 LaCl3 = La+3 + 3 Cl- log_k 14.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3 +# Enthalpy of formation: 0 kcal/mol LaCl3:7H2O LaCl3:7H2O = La+3 + 3 Cl- + 7 H2O log_k 4.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaCl3:7H2O +# Enthalpy of formation: 0 kcal/mol LaF3:.5H2O LaF3:.5H2O = 0.5 H2O + La+3 + 3 F- log_k -18.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaF3:.5H2O +# Enthalpy of formation: 0 kcal/mol LaPO4:10H2O LaPO4:10H2O + H+ = HPO4-2 + La+3 + 10 H2O log_k -12.3782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LaPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Lammerite Cu3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Cu+2 log_k 1.5542 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lammerite +# Enthalpy of formation: 0 kcal/mol Lanarkite Pb2(SO4)O + 2 H+ = H2O + SO4-2 + 2 Pb+2 log_k -0.4692 - -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite -# Enthalpy of formation: -1171.59 kJ/mol + -delta_H -22.014 kJ/mol # Calculated enthalpy of reaction Lanarkite +# Enthalpy of formation: -1171.59 kJ/mol -analytic 5.1071e+0 -1.6655e-2 0e+0 0e+0 -5.566e+4 # -Range: 0-200 Lansfordite MgCO3:5H2O + H+ = HCO3- + Mg+2 + 5 H2O log_k 4.8409 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lansfordite +# Enthalpy of formation: 0 kcal/mol Larnite Ca2SiO4 + 4 H+ = SiO2 + 2 Ca+2 + 2 H2O log_k 38.4665 - -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite -# Enthalpy of formation: -551.74 kcal/mol + -delta_H -227.061 kJ/mol # Calculated enthalpy of reaction Larnite +# Enthalpy of formation: -551.74 kcal/mol -analytic 2.69e+1 -2.1833e-3 1.09e+4 -9.5257e+0 -7.2537e+4 # -Range: 0-300 Laumontite CaAl2Si4O12:4H2O + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 8 H2O log_k 13.6667 - -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite -# Enthalpy of formation: -1728.66 kcal/mol + -delta_H -184.657 kJ/mol # Calculated enthalpy of reaction Laumontite +# Enthalpy of formation: -1728.66 kcal/mol -analytic 1.1904e+0 8.1763e-3 1.9005e+4 -1.4561e+1 -1.5851e+6 # -Range: 0-300 Laurite RuS2 = Ru+2 + S2-2 log_k -73.2649 - -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite -# Enthalpy of formation: -199.586 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Laurite +# Enthalpy of formation: -199.586 kJ/mol Lawrencite FeCl2 = Fe+2 + 2 Cl- log_k 9.0945 - -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite -# Enthalpy of formation: -341.65 kJ/mol + -delta_H -84.7665 kJ/mol # Calculated enthalpy of reaction Lawrencite +# Enthalpy of formation: -341.65 kJ/mol -analytic -2.2798e+2 -8.1819e-2 9.262e+3 9.3097e+1 1.4459e+2 # -Range: 0-300 Lawsonite CaAl2Si2O7(OH)2:H2O + 8 H+ = Ca+2 + 2 Al+3 + 2 SiO2 + 6 H2O log_k 22.2132 - -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite -# Enthalpy of formation: -1158.1 kcal/mol + -delta_H -244.806 kJ/mol # Calculated enthalpy of reaction Lawsonite +# Enthalpy of formation: -1158.1 kcal/mol -analytic 1.3995e+1 -1.7668e-2 1.0119e+4 -8.31e+0 1.5789e+2 # -Range: 0-300 Leonite K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O log_k -4.1123 - -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Leonite +# Enthalpy of formation: 0 kcal/mol Li Li + H+ + 0.25 O2 = 0.5 H2O + Li+ log_k 72.7622 - -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li -# Enthalpy of formation: 0 kJ/mol + -delta_H -418.339 kJ/mol # Calculated enthalpy of reaction Li +# Enthalpy of formation: 0 kJ/mol -analytic -1.0227e+2 -1.8118e-2 2.6262e+4 3.8056e+1 -1.6166e+5 # -Range: 0-300 Li2Se Li2Se + 1.5 O2 = SeO3-2 + 2 Li+ log_k 102.8341 - -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se -# Enthalpy of formation: -96 kcal/mol + -delta_H -646.236 kJ/mol # Calculated enthalpy of reaction Li2Se +# Enthalpy of formation: -96 kcal/mol -analytic 1.1933e+2 -6.9663e-3 2.7509e+4 -4.3124e+1 4.671e+2 # -Range: 0-200 Li2UO4 Li2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Li+ log_k 27.8421 - -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 -# Enthalpy of formation: -1968.2 kJ/mol + -delta_H -179.384 kJ/mol # Calculated enthalpy of reaction Li2UO4 +# Enthalpy of formation: -1968.2 kJ/mol -analytic -1.447e+2 -1.2024e-2 1.4899e+4 5.0984e+1 2.5306e+2 # -Range: 0-200 LiUO2AsO4 LiUO2AsO4 + 2 H+ = H2AsO4- + Li+ + UO2+2 log_k -0.7862 - -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LiUO2AsO4 +# Enthalpy of formation: 0 kcal/mol Lime CaO + 2 H+ = Ca+2 + H2O log_k 32.5761 - -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime -# Enthalpy of formation: -151.79 kcal/mol + -delta_H -193.832 kJ/mol # Calculated enthalpy of reaction Lime +# Enthalpy of formation: -151.79 kcal/mol -analytic -7.2686e+1 -1.7654e-2 1.2199e+4 2.8128e+1 1.9037e+2 # -Range: 0-300 Linnaeite Co3S4 + 4 H+ = Co+2 + 2 Co+3 + 4 HS- log_k -106.9017 - -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite -# Enthalpy of formation: -85.81 kcal/mol + -delta_H 420.534 kJ/mol # Calculated enthalpy of reaction Linnaeite +# Enthalpy of formation: -85.81 kcal/mol -analytic -6.0034e+2 -2.0179e-1 -9.2145e+3 2.3618e+2 -1.4361e+2 # -Range: 0-300 Litharge PbO + 2 H+ = H2O + Pb+2 log_k 12.6388 - -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge -# Enthalpy of formation: -219.006 kJ/mol + -delta_H -65.9118 kJ/mol # Calculated enthalpy of reaction Litharge +# Enthalpy of formation: -219.006 kJ/mol -analytic -1.8683e+1 -2.0211e-3 4.1876e+3 7.2239e+0 7.1118e+1 # -Range: 0-200 Lopezite K2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 K+ log_k -17.4366 - -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite -# Enthalpy of formation: -493.003 kcal/mol + -delta_H 81.9227 kJ/mol # Calculated enthalpy of reaction Lopezite +# Enthalpy of formation: -493.003 kcal/mol -analytic 7.8359e+1 -2.2908e-2 -9.3812e+3 -2.3245e+1 -1.5933e+2 # -Range: 0-200 Lu Lu + 3 H+ + 0.75 O2 = Lu+3 + 1.5 H2O log_k 181.3437 - -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu -# Enthalpy of formation: 0 kJ/mol + -delta_H -1122.15 kJ/mol # Calculated enthalpy of reaction Lu +# Enthalpy of formation: 0 kJ/mol -analytic -6.895e+1 -2.8643e-2 5.9209e+4 2.4332e+1 9.2392e+2 # -Range: 0-300 Lu(OH)3 Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O log_k 14.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3 +# Enthalpy of formation: 0 kcal/mol Lu(OH)3(am) Lu(OH)3 + 3 H+ = Lu+3 + 3 H2O log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Lu2(CO3)3 Lu2(CO3)3 + 3 H+ = 2 Lu+3 + 3 HCO3- log_k -2.0136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Lu2O3 Lu2O3 + 6 H+ = 2 Lu+3 + 3 H2O log_k 45 - -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Lu2O3 +# Enthalpy of formation: 0 kcal/mol LuF3:.5H2O LuF3:.5H2O = 0.5 H2O + Lu+3 + 3 F- log_k -15.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LuF3:.5H2O +# Enthalpy of formation: 0 kcal/mol LuPO4:10H2O LuPO4:10H2O + H+ = HPO4-2 + Lu+3 + 10 H2O log_k -11.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction LuPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Magnesiochromite MgCr2O4 + 8 H+ = Mg+2 + 2 Cr+3 + 4 H2O log_k 21.6927 - -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite -# Enthalpy of formation: -1783.6 kJ/mol + -delta_H -302.689 kJ/mol # Calculated enthalpy of reaction Magnesiochromite +# Enthalpy of formation: -1783.6 kJ/mol -analytic -1.7376e+2 -8.7429e-3 2.16e+4 5.0762e+1 3.6685e+2 # -Range: 0-200 Magnesite MgCO3 + H+ = HCO3- + Mg+2 log_k 2.2936 - -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite -# Enthalpy of formation: -265.63 kcal/mol + -delta_H -44.4968 kJ/mol # Calculated enthalpy of reaction Magnesite +# Enthalpy of formation: -265.63 kcal/mol -analytic -1.6665e+2 -4.9469e-2 6.4344e+3 6.5506e+1 1.0045e+2 # -Range: 0-300 Magnetite Fe3O4 + 8 H+ = Fe+2 + 2 Fe+3 + 4 H2O log_k 10.4724 - -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite -# Enthalpy of formation: -267.25 kcal/mol + -delta_H -216.597 kJ/mol # Calculated enthalpy of reaction Magnetite +# Enthalpy of formation: -267.25 kcal/mol -analytic -3.051e+2 -7.9919e-2 1.8709e+4 1.1178e+2 2.9203e+2 # -Range: 0-300 Malachite Cu2CO3(OH)2 + 3 H+ = HCO3- + 2 Cu+2 + 2 H2O log_k 5.9399 - -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite -# Enthalpy of formation: -251.9 kcal/mol + -delta_H -76.2827 kJ/mol # Calculated enthalpy of reaction Malachite +# Enthalpy of formation: -251.9 kcal/mol -analytic -2.7189e+2 -6.9454e-2 1.1451e+4 1.0511e+2 1.7877e+2 # -Range: 0-300 Manganite MnO(OH) + 3 H+ = Mn+3 + 2 H2O log_k -0.1646 - -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Manganite +# Enthalpy of formation: 0 kcal/mol Manganosite MnO + 2 H+ = H2O + Mn+2 log_k 17.924 - -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite -# Enthalpy of formation: -92.07 kcal/mol + -delta_H -121.215 kJ/mol # Calculated enthalpy of reaction Manganosite +# Enthalpy of formation: -92.07 kcal/mol -analytic -8.4114e+1 -1.849e-2 8.7792e+3 3.1561e+1 1.3702e+2 # -Range: 0-300 Margarite CaAl4Si2O10(OH)2 + 14 H+ = Ca+2 + 2 SiO2 + 4 Al+3 + 8 H2O log_k 41.0658 - -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite -# Enthalpy of formation: -1485.8 kcal/mol + -delta_H -522.192 kJ/mol # Calculated enthalpy of reaction Margarite +# Enthalpy of formation: -1485.8 kcal/mol -analytic -2.3138e+2 -8.2788e-2 3.0154e+4 7.9148e+1 4.706e+2 # -Range: 0-300 Massicot PbO + 2 H+ = H2O + Pb+2 log_k 12.821 - -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot -# Enthalpy of formation: -217.31 kJ/mol + -delta_H -67.6078 kJ/mol # Calculated enthalpy of reaction Massicot +# Enthalpy of formation: -217.31 kJ/mol -analytic -1.8738e+1 -2.0125e-3 4.2739e+3 7.2018e+0 7.2584e+1 # -Range: 0-200 Matlockite PbFCl = Cl- + F- + Pb+2 log_k -9.43 - -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Matlockite +# Enthalpy of formation: 0 kcal/mol Maximum_Microcline KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 log_k -0.2753 - -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline -# Enthalpy of formation: -949.188 kcal/mol + -delta_H -23.9408 kJ/mol # Calculated enthalpy of reaction Maximum_Microcline +# Enthalpy of formation: -949.188 kcal/mol -analytic -9.4387e+0 1.3561e-2 1.2656e+4 -7.4925e+0 -1.6795e+6 # -Range: 0-300 Mayenite Ca12Al14O33 + 66 H+ = 12 Ca+2 + 14 Al+3 + 33 H2O log_k 494.2199 - -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite -# Enthalpy of formation: -4644 kcal/mol + -delta_H -4056.77 kJ/mol # Calculated enthalpy of reaction Mayenite +# Enthalpy of formation: -4644 kcal/mol -analytic -1.4778e+3 -2.9898e-1 2.4918e+5 4.9518e+2 4.2319e+3 # -Range: 0-200 Melanterite FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O log_k -2.349 - -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite -# Enthalpy of formation: -3014.48 kJ/mol + -delta_H 11.7509 kJ/mol # Calculated enthalpy of reaction Melanterite +# Enthalpy of formation: -3014.48 kJ/mol -analytic -2.623e+2 -7.2469e-2 6.5854e+3 1.0484e+2 1.0284e+2 # -Range: 0-300 Mercallite KHSO4 = H+ + K+ + SO4-2 log_k -1.4389 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mercallite +# Enthalpy of formation: 0 kcal/mol Merwinite MgCa3(SiO4)2 + 8 H+ = Mg+2 + 2 SiO2 + 3 Ca+2 + 4 H2O log_k 68.514 - -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite -# Enthalpy of formation: -1090.8 kcal/mol + -delta_H -430.069 kJ/mol # Calculated enthalpy of reaction Merwinite +# Enthalpy of formation: -1090.8 kcal/mol -analytic -2.2524e+2 -4.2525e-2 3.5619e+4 7.9984e+1 -9.8259e+5 # -Range: 0-300 Mesolite Na.676Ca.657Al1.99Si3.01O10:2.647H2O + 7.96 H+ = 0.657 Ca+2 + 0.676 Na+ + 1.99 Al+3 + 3.01 SiO2 + 6.627 H2O log_k 13.6191 - -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite -# Enthalpy of formation: -5947.05 kJ/mol + -delta_H -179.744 kJ/mol # Calculated enthalpy of reaction Mesolite +# Enthalpy of formation: -5947.05 kJ/mol -analytic 7.1993e+0 5.9356e-3 1.4717e+4 -1.3627e+1 -9.8863e+5 # -Range: 0-300 Metacinnabar HgS + H+ = HS- + Hg+2 log_k -38.5979 - -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar -# Enthalpy of formation: -11.8 kcal/mol + -delta_H 203.426 kJ/mol # Calculated enthalpy of reaction Metacinnabar +# Enthalpy of formation: -11.8 kcal/mol -analytic -1.5399e+2 -4.674e-2 -6.7875e+3 6.1456e+1 -1.0587e+2 # -Range: 0-300 Mg Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 log_k 122.5365 - -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg -# Enthalpy of formation: 0 kJ/mol + -delta_H -745.731 kJ/mol # Calculated enthalpy of reaction Mg +# Enthalpy of formation: 0 kJ/mol -analytic -6.5988e+1 -1.9356e-2 4.0318e+4 2.3862e+1 6.2914e+2 # -Range: 0-300 Mg1.25SO4(OH)0.5:0.5H2O Mg1.25SO4(OH)0.5:0.5H2O + 0.5 H+ = H2O + SO4-2 + 1.25 Mg+2 log_k 5.26 - -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O -# Enthalpy of formation: -401.717 kcal/mol + -delta_H -97.1054 kJ/mol # Calculated enthalpy of reaction Mg1.25SO4(OH)0.5:0.5H2O +# Enthalpy of formation: -401.717 kcal/mol -analytic -2.6791e+2 -8.7078e-2 1.109e+4 1.0583e+2 1.7312e+2 # -Range: 0-300 Mg1.5SO4(OH) Mg1.5SO4(OH) + H+ = H2O + SO4-2 + 1.5 Mg+2 log_k 9.2551 - -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) -# Enthalpy of formation: -422.693 kcal/mol + -delta_H -125.832 kJ/mol # Calculated enthalpy of reaction Mg1.5SO4(OH) +# Enthalpy of formation: -422.693 kcal/mol -analytic -2.8698e+2 -9.197e-2 1.3088e+4 1.1304e+2 2.0432e+2 # -Range: 0-300 Mg2V2O7 Mg2V2O7 + H2O = 2 H+ + 2 Mg+2 + 2 VO4-3 log_k -30.9025 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 -# Enthalpy of formation: -2836.23 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mg2V2O7 +# Enthalpy of formation: -2836.23 kJ/mol MgBr2 MgBr2 = Mg+2 + 2 Br- log_k 28.5302 - -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 -# Enthalpy of formation: -124 kcal/mol + -delta_H -190.15 kJ/mol # Calculated enthalpy of reaction MgBr2 +# Enthalpy of formation: -124 kcal/mol -analytic -2.1245e+2 -7.6168e-2 1.4466e+4 8.694e+1 2.2579e+2 # -Range: 0-300 MgBr2:6H2O MgBr2:6H2O = Mg+2 + 2 Br- + 6 H2O log_k 5.1656 - -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O -# Enthalpy of formation: -2409.73 kJ/mol + -delta_H -14.2682 kJ/mol # Calculated enthalpy of reaction MgBr2:6H2O +# Enthalpy of formation: -2409.73 kJ/mol -analytic -1.3559e+2 -1.6479e-2 5.8571e+3 5.0924e+1 9.9508e+1 # -Range: 0-200 MgCl2:2H2O MgCl2:2H2O = Mg+2 + 2 Cl- + 2 H2O log_k 12.7763 - -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O -# Enthalpy of formation: -1279.71 kJ/mol + -delta_H -92.0895 kJ/mol # Calculated enthalpy of reaction MgCl2:2H2O +# Enthalpy of formation: -1279.71 kJ/mol -analytic -2.5409e+2 -8.1413e-2 1.0941e+4 1.0281e+2 1.708e+2 # -Range: 0-300 MgCl2:4H2O MgCl2:4H2O = Mg+2 + 2 Cl- + 4 H2O log_k 7.3581 - -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O -# Enthalpy of formation: -1899.01 kJ/mol + -delta_H -44.4602 kJ/mol # Calculated enthalpy of reaction MgCl2:4H2O +# Enthalpy of formation: -1899.01 kJ/mol -analytic -2.7604e+2 -8.1648e-2 9.5501e+3 1.114e+2 1.491e+2 # -Range: 0-300 MgCl2:H2O MgCl2:H2O = H2O + Mg+2 + 2 Cl- log_k 16.1187 - -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O -# Enthalpy of formation: -966.631 kJ/mol + -delta_H -119.326 kJ/mol # Calculated enthalpy of reaction MgCl2:H2O +# Enthalpy of formation: -966.631 kJ/mol -analytic -2.4414e+2 -8.131e-2 1.1862e+4 9.8878e+1 1.8516e+2 # -Range: 0-300 MgOHCl MgOHCl + H+ = Cl- + H2O + Mg+2 log_k 15.9138 - -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl -# Enthalpy of formation: -191.2 kcal/mol + -delta_H -118.897 kJ/mol # Calculated enthalpy of reaction MgOHCl +# Enthalpy of formation: -191.2 kcal/mol -analytic -1.6614e+2 -4.9715e-2 1.0311e+4 6.5578e+1 1.6093e+2 # -Range: 0-300 MgSO4 MgSO4 = Mg+2 + SO4-2 log_k 4.8781 - -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 -# Enthalpy of formation: -1284.92 kJ/mol + -delta_H -90.6421 kJ/mol # Calculated enthalpy of reaction MgSO4 +# Enthalpy of formation: -1284.92 kJ/mol -analytic -2.2439e+2 -7.9688e-2 9.3058e+3 8.9622e+1 1.4527e+2 # -Range: 0-300 MgSeO3 MgSeO3 = Mg+2 + SeO3-2 log_k 1.7191 - -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 -# Enthalpy of formation: -215.15 kcal/mol + -delta_H -74.9647 kJ/mol # Calculated enthalpy of reaction MgSeO3 +# Enthalpy of formation: -215.15 kcal/mol -analytic -2.2593e+2 -8.1045e-2 8.4609e+3 9.0278e+1 1.3209e+2 # -Range: 0-300 MgSeO3:6H2O MgSeO3:6H2O = Mg+2 + SeO3-2 + 6 H2O log_k -3.4222 - -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O -# Enthalpy of formation: -645.771 kcal/mol + -delta_H 11.7236 kJ/mol # Calculated enthalpy of reaction MgSeO3:6H2O +# Enthalpy of formation: -645.771 kcal/mol -analytic -1.2807e+2 -1.5418e-2 4.0565e+3 4.6728e+1 6.8929e+1 # -Range: 0-200 MgUO4 MgUO4 + 4 H+ = Mg+2 + UO2+2 + 2 H2O log_k 23.0023 - -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 -# Enthalpy of formation: -1857.3 kJ/mol + -delta_H -199.336 kJ/mol # Calculated enthalpy of reaction MgUO4 +# Enthalpy of formation: -1857.3 kJ/mol -analytic -9.9954e+1 -2.0142e-2 1.3078e+4 3.4386e+1 2.041e+2 # -Range: 0-300 MgV2O6 MgV2O6 + 2 H2O = Mg+2 + 2 VO4-3 + 4 H+ log_k -45.8458 - -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 -# Enthalpy of formation: -2201.88 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MgV2O6 +# Enthalpy of formation: -2201.88 kJ/mol Millerite NiS + H+ = HS- + Ni+2 log_k -8.0345 - -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite -# Enthalpy of formation: -82.171 kJ/mol + -delta_H 12.089 kJ/mol # Calculated enthalpy of reaction Millerite +# Enthalpy of formation: -82.171 kJ/mol -analytic -1.4848e+2 -4.8834e-2 2.6981e+3 5.8976e+1 4.2145e+1 # -Range: 0-300 Minium Pb3O4 + 8 H+ = Pb+4 + 2 Pb+2 + 4 H2O log_k 16.2585 - -delta_H 0 # Not possible to calculate enthalpy of reaction Minium -# Enthalpy of formation: -718.493 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Minium +# Enthalpy of formation: -718.493 kJ/mol Minnesotaite Fe3Si4O10(OH)2 + 6 H+ = 3 Fe+2 + 4 H2O + 4 SiO2 log_k 13.9805 - -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite -# Enthalpy of formation: -1153.37 kcal/mol + -delta_H -105.211 kJ/mol # Calculated enthalpy of reaction Minnesotaite +# Enthalpy of formation: -1153.37 kcal/mol -analytic -1.8812e+1 1.7261e-2 1.9804e+4 -6.441e+0 -2.0433e+6 # -Range: 0-300 Mirabilite Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O log_k -1.1398 - -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite -# Enthalpy of formation: -4328 kJ/mol + -delta_H 79.4128 kJ/mol # Calculated enthalpy of reaction Mirabilite +# Enthalpy of formation: -4328 kJ/mol -analytic -2.1877e+2 -3.6692e-3 5.9214e+3 8.0361e+1 1.0063e+2 # -Range: 0-200 Misenite K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ log_k -11.0757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Misenite +# Enthalpy of formation: 0 kcal/mol Mn Mn + 2 H+ + 0.5 O2 = H2O + Mn+2 log_k 82.9505 - -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn -# Enthalpy of formation: 0 kJ/mol + -delta_H -500.369 kJ/mol # Calculated enthalpy of reaction Mn +# Enthalpy of formation: 0 kJ/mol -analytic -6.5558e+1 -2.0429e-2 2.7571e+4 2.5098e+1 4.3024e+2 # -Range: 0-300 Mn(OH)2(am) Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O log_k 15.3102 - -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) -# Enthalpy of formation: -695.096 kJ/mol + -delta_H -97.1779 kJ/mol # Calculated enthalpy of reaction Mn(OH)2(am) +# Enthalpy of formation: -695.096 kJ/mol -analytic -7.8518e+1 -7.5357e-3 8.0198e+3 2.7955e+1 1.3621e+2 # -Range: 0-200 Mn(OH)3 Mn(OH)3 + 3 H+ = Mn+3 + 3 H2O log_k 6.3412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn(OH)3 +# Enthalpy of formation: 0 kcal/mol Mn3(PO4)2 Mn3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Mn+2 log_k 0.8167 - -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Mn3(PO4)2 +# Enthalpy of formation: 0 kcal/mol MnCl2:2H2O MnCl2:2H2O = Mn+2 + 2 Cl- + 2 H2O log_k 4.0067 - -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O -# Enthalpy of formation: -1092.01 kJ/mol + -delta_H -34.4222 kJ/mol # Calculated enthalpy of reaction MnCl2:2H2O +# Enthalpy of formation: -1092.01 kJ/mol -analytic -6.2823e+1 -2.3959e-2 2.9931e+3 2.5834e+1 5.085e+1 # -Range: 0-200 MnCl2:4H2O MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O log_k 2.7563 - -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O -# Enthalpy of formation: -1687.41 kJ/mol + -delta_H -10.7019 kJ/mol # Calculated enthalpy of reaction MnCl2:4H2O +# Enthalpy of formation: -1687.41 kJ/mol -analytic -1.1049e+2 -2.3376e-2 4.0458e+3 4.3097e+1 6.8742e+1 # -Range: 0-200 MnCl2:H2O MnCl2:H2O = H2O + Mn+2 + 2 Cl- log_k 5.5517 - -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O -# Enthalpy of formation: -789.793 kJ/mol + -delta_H -50.8019 kJ/mol # Calculated enthalpy of reaction MnCl2:H2O +# Enthalpy of formation: -789.793 kJ/mol -analytic -4.5051e+1 -2.5923e-2 2.8739e+3 1.9674e+1 4.8818e+1 # -Range: 0-200 MnHPO4 MnHPO4 = HPO4-2 + Mn+2 log_k -12.947 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnHPO4 +# Enthalpy of formation: 0 kcal/mol MnO2(gamma) MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 log_k -16.1261 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnO2(gamma) +# Enthalpy of formation: 0 kcal/mol MnSO4 MnSO4 = Mn+2 + SO4-2 log_k 2.6561 - -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 -# Enthalpy of formation: -1065.33 kJ/mol + -delta_H -64.8718 kJ/mol # Calculated enthalpy of reaction MnSO4 +# Enthalpy of formation: -1065.33 kJ/mol -analytic -2.3088e+2 -8.2694e-2 8.1653e+3 9.3256e+1 1.2748e+2 # -Range: 0-300 MnSe MnSe = Mn+2 + Se-2 log_k -10.6848 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe -# Enthalpy of formation: -37 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSe +# Enthalpy of formation: -37 kcal/mol -analytic -5.996e+1 -1.5963e-2 1.2813e+3 2.0095e+1 2.001e+1 # -Range: 0-300 MnSeO3 MnSeO3 = Mn+2 + SeO3-2 log_k -7.27 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnSeO3 +# Enthalpy of formation: 0 kcal/mol MnSeO3:2H2O MnSeO3:2H2O = Mn+2 + SeO3-2 + 2 H2O log_k -6.3219 - -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O -# Enthalpy of formation: -314.423 kcal/mol + -delta_H 14.0792 kJ/mol # Calculated enthalpy of reaction MnSeO3:2H2O +# Enthalpy of formation: -314.423 kcal/mol -analytic -4.3625e+1 -2.0426e-2 -2.5368e+2 1.7876e+1 -4.2927e+0 # -Range: 0-200 MnV2O6 MnV2O6 + 2 H2O = Mn+2 + 2 VO4-3 + 4 H+ log_k -52.0751 - -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 -# Enthalpy of formation: -447.9 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MnV2O6 +# Enthalpy of formation: -447.9 kcal/mol Mo Mo + 1.5 O2 + H2O = MoO4-2 + 2 H+ log_k 109.323 - -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo -# Enthalpy of formation: 0 kJ/mol + -delta_H -693.845 kJ/mol # Calculated enthalpy of reaction Mo +# Enthalpy of formation: 0 kJ/mol -analytic -2.0021e+2 -8.3006e-2 4.1629e+4 8.0219e+1 -3.457e+5 # -Range: 0-300 MoSe2 MoSe2 + 3 H2O + 0.5 O2 = MoO4-2 + 2 Se-2 + 6 H+ log_k -55.1079 - -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 -# Enthalpy of formation: -47 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction MoSe2 +# Enthalpy of formation: -47 kcal/mol -analytic 1.3882e+2 -1.859e-3 -1.7231e+4 -5.4797e+1 -2.9265e+2 # -Range: 0-200 Modderite CoAs + 3 H+ = AsH3 + Co+3 log_k -49.5512 - -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite -# Enthalpy of formation: -12.208 kcal/mol + -delta_H 189.016 kJ/mol # Calculated enthalpy of reaction Modderite +# Enthalpy of formation: -12.208 kcal/mol Molysite FeCl3 = Fe+3 + 3 Cl- log_k 13.5517 - -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite -# Enthalpy of formation: -399.24 kJ/mol + -delta_H -151.579 kJ/mol # Calculated enthalpy of reaction Molysite +# Enthalpy of formation: -399.24 kJ/mol -analytic -3.181e+2 -1.2357e-1 1.386e+4 1.301e+2 2.1637e+2 # -Range: 0-300 Monohydrocalcite CaCO3:H2O + H+ = Ca+2 + H2O + HCO3- log_k 2.6824 - -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite -# Enthalpy of formation: -1498.29 kJ/mol + -delta_H -20.5648 kJ/mol # Calculated enthalpy of reaction Monohydrocalcite +# Enthalpy of formation: -1498.29 kJ/mol -analytic -7.2614e+1 -1.7217e-2 3.185e+3 2.8185e+1 5.4111e+1 # -Range: 0-200 Monteponite CdO + 2 H+ = Cd+2 + H2O log_k 15.0972 - -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite -# Enthalpy of formation: -258.35 kJ/mol + -delta_H -103.386 kJ/mol # Calculated enthalpy of reaction Monteponite +# Enthalpy of formation: -258.35 kJ/mol -analytic -5.0057e+1 -6.3629e-3 7.0898e+3 1.7486e+1 1.2041e+2 # -Range: 0-200 Monticellite CaMgSiO4 + 4 H+ = Ca+2 + Mg+2 + SiO2 + 2 H2O log_k 29.5852 - -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite -# Enthalpy of formation: -540.8 kcal/mol + -delta_H -195.711 kJ/mol # Calculated enthalpy of reaction Monticellite +# Enthalpy of formation: -540.8 kcal/mol -analytic 1.573e+1 -3.5567e-3 9.0789e+3 -6.3007e+0 1.4166e+2 # -Range: 0-300 Montmor-Ca Ca.165Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.165 Ca+2 + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 2.4952 - -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca -# Enthalpy of formation: -1361.5 kcal/mol + -delta_H -100.154 kJ/mol # Calculated enthalpy of reaction Montmor-Ca +# Enthalpy of formation: -1361.5 kcal/mol -analytic 6.0725e+0 1.0644e-2 1.6024e+4 -1.6334e+1 -1.7982e+6 # -Range: 0-300 Montmor-Cs Cs.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 1.9913 - -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs -# Enthalpy of formation: -1363.52 kcal/mol + -delta_H -87.2259 kJ/mol # Calculated enthalpy of reaction Montmor-Cs +# Enthalpy of formation: -1363.52 kcal/mol -analytic 9.9136e+0 1.2496e-2 1.565e+4 -1.7601e+1 -1.8434e+6 # -Range: 0-300 Montmor-K K.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 K+ + 0.33 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 2.1423 - -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K -# Enthalpy of formation: -1362.83 kcal/mol + -delta_H -88.184 kJ/mol # Calculated enthalpy of reaction Montmor-K +# Enthalpy of formation: -1362.83 kcal/mol -analytic 8.4757e+0 1.1219e-2 1.5654e+4 -1.6833e+1 -1.8386e+6 # -Range: 0-300 Montmor-Mg Mg.495Al1.67Si4O10(OH)2 + 6 H+ = 0.495 Mg+2 + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 2.3879 - -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg -# Enthalpy of formation: -1357.87 kcal/mol + -delta_H -102.608 kJ/mol # Calculated enthalpy of reaction Montmor-Mg +# Enthalpy of formation: -1357.87 kcal/mol -analytic -6.8505e+0 9.071e-3 1.6817e+4 -1.1887e+1 -1.8323e+6 # -Range: 0-300 Montmor-Na Na.33Mg.33Al1.67Si4O10(OH)2 + 6 H+ = 0.33 Mg+2 + 0.33 Na+ + 1.67 Al+3 + 4 H2O + 4 SiO2 log_k 2.4844 - -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na -# Enthalpy of formation: -1360.69 kcal/mol + -delta_H -93.2165 kJ/mol # Calculated enthalpy of reaction Montmor-Na +# Enthalpy of formation: -1360.69 kcal/mol -analytic 1.9601e+0 1.1342e-2 1.6051e+4 -1.4718e+1 -1.816e+6 # -Range: 0-300 Montroydite HgO + 2 H+ = H2O + Hg+2 log_k 2.4486 - -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite -# Enthalpy of formation: -90.79 kJ/mol + -delta_H -24.885 kJ/mol # Calculated enthalpy of reaction Montroydite +# Enthalpy of formation: -90.79 kJ/mol -analytic -8.7302e+1 -1.7618e-2 4.0086e+3 3.2957e+1 6.2576e+1 # -Range: 0-300 Mordenite Ca.2895Na.361Al.94Si5.06O12:3.468H2O + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 5.06 SiO2 + 5.348 H2O log_k -5.1969 - -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite -# Enthalpy of formation: -6736.64 kJ/mol + -delta_H 16.7517 kJ/mol # Calculated enthalpy of reaction Mordenite +# Enthalpy of formation: -6736.64 kJ/mol -analytic -5.4675e+1 3.2513e-2 2.3412e+4 -1.0419e+0 -3.2292e+6 # -Range: 0-300 Mordenite-dehy Ca.2895Na.361Al.94Si5.06O12 + 3.76 H+ = 0.2895 Ca+2 + 0.361 Na+ + 0.94 Al+3 + 1.88 H2O + 5.06 SiO2 log_k 9.9318 - -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy -# Enthalpy of formation: -5642.44 kJ/mol + -delta_H -86.159 kJ/mol # Calculated enthalpy of reaction Mordenite-dehy +# Enthalpy of formation: -5642.44 kJ/mol -analytic -5.0841e+1 2.5405e-2 2.7621e+4 -1.6331e+0 -3.1618e+6 # -Range: 0-300 Morenosite NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O log_k -2.014 - -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite -# Enthalpy of formation: -2976.46 kJ/mol + -delta_H 12.0185 kJ/mol # Calculated enthalpy of reaction Morenosite +# Enthalpy of formation: -2976.46 kJ/mol -analytic -2.6654e+2 -7.2132e-2 6.7983e+3 1.0636e+2 1.0616e+2 # -Range: 0-300 Muscovite KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 SiO2 + 6 H2O log_k 13.5858 - -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite -# Enthalpy of formation: -1427.41 kcal/mol + -delta_H -243.224 kJ/mol # Calculated enthalpy of reaction Muscovite +# Enthalpy of formation: -1427.41 kcal/mol -analytic 3.3085e+1 -1.2425e-2 1.2477e+4 -2.0865e+1 -5.4692e+5 # -Range: 0-300 NH4HSe NH4HSe = NH3 + Se-2 + 2 H+ log_k -22.0531 - -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe -# Enthalpy of formation: -133.041 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NH4HSe +# Enthalpy of formation: -133.041 kJ/mol -analytic -8.8685e+0 6.7342e-3 -5.3028e+3 1.0468e+0 -9.0046e+1 # -Range: 0-200 Na Na + H+ + 0.25 O2 = 0.5 H2O + Na+ log_k 67.3804 - -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na -# Enthalpy of formation: 0 kJ/mol + -delta_H -380.185 kJ/mol # Calculated enthalpy of reaction Na +# Enthalpy of formation: 0 kJ/mol -analytic -4.0458e+1 -8.7899e-3 2.1223e+4 1.5927e+1 -1.2715e+4 # -Range: 0-300 Na2CO3 Na2CO3 + H+ = HCO3- + 2 Na+ log_k 11.1822 - -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 -# Enthalpy of formation: -1130.68 kJ/mol + -delta_H -39.8526 kJ/mol # Calculated enthalpy of reaction Na2CO3 +# Enthalpy of formation: -1130.68 kJ/mol -analytic -1.5495e+2 -4.3374e-2 6.4821e+3 6.3571e+1 1.0119e+2 # -Range: 0-300 Na2CO3:7H2O Na2CO3:7H2O + H+ = HCO3- + 2 Na+ + 7 H2O log_k 9.9459 - -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O -# Enthalpy of formation: -3199.19 kJ/mol + -delta_H 27.7881 kJ/mol # Calculated enthalpy of reaction Na2CO3:7H2O +# Enthalpy of formation: -3199.19 kJ/mol -analytic -2.0593e+2 -3.4509e-3 8.1601e+3 7.6594e+1 1.3864e+2 # -Range: 0-200 Na2Cr2O7 Na2Cr2O7 + H2O = 2 CrO4-2 + 2 H+ + 2 Na+ log_k -10.1597 - -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 -# Enthalpy of formation: -473 kcal/mol + -delta_H 21.9702 kJ/mol # Calculated enthalpy of reaction Na2Cr2O7 +# Enthalpy of formation: -473 kcal/mol -analytic 4.4885e+1 -2.4919e-2 -5.0321e+3 -1.243e+1 -8.5468e+1 # -Range: 0-200 Na2CrO4 Na2CrO4 = CrO4-2 + 2 Na+ log_k 2.9103 - -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 -# Enthalpy of formation: -320.8 kcal/mol + -delta_H -19.5225 kJ/mol # Calculated enthalpy of reaction Na2CrO4 +# Enthalpy of formation: -320.8 kcal/mol -analytic 5.4985e+0 -9.9008e-3 1.051e+2 0e+0 0e+0 # -Range: 0-200 Na2O Na2O + 2 H+ = H2O + 2 Na+ log_k 67.4269 - -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O -# Enthalpy of formation: -99.14 kcal/mol + -delta_H -351.636 kJ/mol # Calculated enthalpy of reaction Na2O +# Enthalpy of formation: -99.14 kcal/mol -analytic -6.3585e+1 -8.4695e-3 2.0923e+4 2.5601e+1 3.2651e+2 # -Range: 0-300 Na2Se Na2Se = Se-2 + 2 Na+ log_k 11.8352 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se -# Enthalpy of formation: -81.9 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se +# Enthalpy of formation: -81.9 kcal/mol -analytic -6.007e+0 8.2821e-3 4.5816e+3 0e+0 0e+0 # -Range: 0-200 Na2Se2 Na2Se2 + H2O = 0.5 O2 + 2 H+ + 2 Na+ + 2 Se-2 log_k -61.3466 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 -# Enthalpy of formation: -92.8 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na2Se2 +# Enthalpy of formation: -92.8 kcal/mol -analytic -2.7836e+1 7.7035e-3 -1.504e+4 5.9131e+0 -2.5539e+2 # -Range: 0-200 Na2SiO3 Na2SiO3 + 2 H+ = H2O + SiO2 + 2 Na+ log_k 22.2418 - -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 -# Enthalpy of formation: -373.19 kcal/mol + -delta_H -82.7093 kJ/mol # Calculated enthalpy of reaction Na2SiO3 +# Enthalpy of formation: -373.19 kcal/mol -analytic -3.4928e+1 5.6905e-3 1.0284e+4 1.1197e+1 -6.0134e+5 # -Range: 0-300 Na2U2O7 Na2U2O7 + 6 H+ = 2 Na+ + 2 UO2+2 + 3 H2O log_k 22.5917 - -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 -# Enthalpy of formation: -3203.8 kJ/mol + -delta_H -172.314 kJ/mol # Calculated enthalpy of reaction Na2U2O7 +# Enthalpy of formation: -3203.8 kJ/mol -analytic -8.664e+1 -1.0903e-2 1.1841e+4 2.9406e+1 1.8479e+2 # -Range: 0-300 Na2UO4(alpha) Na2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Na+ log_k 30.0231 - -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) -# Enthalpy of formation: -1897.7 kJ/mol + -delta_H -173.576 kJ/mol # Calculated enthalpy of reaction Na2UO4(alpha) +# Enthalpy of formation: -1897.7 kJ/mol -analytic -7.9767e+1 -1.0253e-2 1.1963e+4 2.9386e+1 1.8669e+2 # -Range: 0-300 Na3H(SO4)2 Na3H(SO4)2 = H+ + 2 SO4-2 + 3 Na+ log_k -0.8906 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na3H(SO4)2 +# Enthalpy of formation: 0 kcal/mol Na3UO4 Na3UO4 + 4 H+ = UO2+ + 2 H2O + 3 Na+ log_k 56.2574 - -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 -# Enthalpy of formation: -2024 kJ/mol + -delta_H -293.703 kJ/mol # Calculated enthalpy of reaction Na3UO4 +# Enthalpy of formation: -2024 kJ/mol -analytic -9.6724e+1 -6.2485e-3 1.9469e+4 3.618e+1 3.0382e+2 # -Range: 0-300 Na4Ca(SO4)3:2H2O Na4Ca(SO4)3:2H2O = Ca+2 + 2 H2O + 3 SO4-2 + 4 Na+ log_k -5.8938 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4Ca(SO4)3:2H2O +# Enthalpy of formation: 0 kcal/mol Na4SiO4 Na4SiO4 + 4 H+ = SiO2 + 2 H2O + 4 Na+ log_k 70.6449 - -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 -# Enthalpy of formation: -497.8 kcal/mol + -delta_H -327.779 kJ/mol # Calculated enthalpy of reaction Na4SiO4 +# Enthalpy of formation: -497.8 kcal/mol -analytic -1.1969e+2 -6.5032e-3 2.6469e+4 4.4626e+1 -6.2007e+5 # -Range: 0-300 Na4UO2(CO3)3 Na4UO2(CO3)3 + 3 H+ = UO2+2 + 3 HCO3- + 4 Na+ log_k 4.0395 - -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Na4UO2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Na6Si2O7 Na6Si2O7 + 6 H+ = 2 SiO2 + 3 H2O + 6 Na+ log_k 101.6199 - -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 -# Enthalpy of formation: -856.3 kcal/mol + -delta_H -471.951 kJ/mol # Calculated enthalpy of reaction Na6Si2O7 +# Enthalpy of formation: -856.3 kcal/mol -analytic -1.059e+2 4.5576e-3 3.683e+4 3.803e+1 -1.0276e+6 # -Range: 0-300 NaBr NaBr = Br- + Na+ log_k 2.9739 - -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr -# Enthalpy of formation: -361.062 kJ/mol + -delta_H -0.741032 kJ/mol # Calculated enthalpy of reaction NaBr +# Enthalpy of formation: -361.062 kJ/mol -analytic -9.3227e+1 -3.278e-2 2.291e+3 3.9713e+1 3.5777e+1 # -Range: 0-300 NaBr:2H2O NaBr:2H2O = Br- + Na+ + 2 H2O log_k 2.104 - -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O -# Enthalpy of formation: -951.968 kJ/mol + -delta_H 18.4883 kJ/mol # Calculated enthalpy of reaction NaBr:2H2O +# Enthalpy of formation: -951.968 kJ/mol -analytic -4.1855e+1 -4.617e-3 8.3883e+2 1.7182e+1 1.4259e+1 # -Range: 0-200 NaFeO2 NaFeO2 + 4 H+ = Fe+3 + Na+ + 2 H2O log_k 19.8899 - -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 -# Enthalpy of formation: -698.218 kJ/mol + -delta_H -163.339 kJ/mol # Calculated enthalpy of reaction NaFeO2 +# Enthalpy of formation: -698.218 kJ/mol -analytic -7.0047e+1 -9.6226e-3 1.0647e+4 2.3071e+1 1.8082e+2 # -Range: 0-200 NaNpO2CO3:3.5H2O NaNpO2CO3:3.5H2O + H+ = HCO3- + Na+ + NpO2+ + 3.5 H2O log_k -1.2342 - -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O -# Enthalpy of formation: -2935.76 kJ/mol + -delta_H 27.0979 kJ/mol # Calculated enthalpy of reaction NaNpO2CO3:3.5H2O +# Enthalpy of formation: -2935.76 kJ/mol -analytic -1.4813e+2 -2.7355e-2 3.6537e+3 5.7701e+1 5.7055e+1 # -Range: 0-300 NaTcO4 NaTcO4 = Na+ + TcO4- log_k 1.5208 - -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NaTcO4 +# Enthalpy of formation: 0 kcal/mol NaUO3 NaUO3 + 2 H+ = H2O + Na+ + UO2+ log_k 8.3371 - -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 -# Enthalpy of formation: -1494.9 kJ/mol + -delta_H -56.365 kJ/mol # Calculated enthalpy of reaction NaUO3 +# Enthalpy of formation: -1494.9 kJ/mol -analytic -3.6363e+1 7.0505e-4 4.5359e+3 1.1828e+1 7.079e+1 # -Range: 0-300 Nahcolite NaHCO3 = HCO3- + Na+ log_k -0.1118 - -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite -# Enthalpy of formation: -226.4 kcal/mol + -delta_H 17.0247 kJ/mol # Calculated enthalpy of reaction Nahcolite +# Enthalpy of formation: -226.4 kcal/mol -analytic -2.2282e+2 -5.9693e-2 5.4887e+3 8.9744e+1 8.5712e+1 # -Range: 0-300 Nantokite CuCl = Cl- + Cu+ log_k -6.7623 - -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite -# Enthalpy of formation: -137.329 kJ/mol + -delta_H 41.9296 kJ/mol # Calculated enthalpy of reaction Nantokite +# Enthalpy of formation: -137.329 kJ/mol -analytic -2.2442e+1 -1.1201e-2 -1.8709e+3 1.0221e+1 -3.1763e+1 # -Range: 0-200 Natrolite Na2Al2Si3O10:2H2O + 8 H+ = 2 Al+3 + 2 Na+ + 3 SiO2 + 6 H2O log_k 18.5204 - -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite -# Enthalpy of formation: -5718.56 kJ/mol + -delta_H -186.971 kJ/mol # Calculated enthalpy of reaction Natrolite +# Enthalpy of formation: -5718.56 kJ/mol -analytic -2.7712e+1 -2.7963e-3 1.6075e+4 1.5332e+0 -9.5765e+5 # -Range: 0-300 Natron Na2CO3:10H2O + H+ = HCO3- + 2 Na+ + 10 H2O log_k 9.6102 - -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron -# Enthalpy of formation: -4079.39 kJ/mol + -delta_H 50.4781 kJ/mol # Calculated enthalpy of reaction Natron +# Enthalpy of formation: -4079.39 kJ/mol -analytic -1.9981e+2 -2.9247e-2 5.2937e+3 8.0973e+1 8.2662e+1 # -Range: 0-300 Natrosilite Na2Si2O5 + 2 H+ = H2O + 2 Na+ + 2 SiO2 log_k 18.1337 - -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite -# Enthalpy of formation: -590.36 kcal/mol + -delta_H -51.7686 kJ/mol # Calculated enthalpy of reaction Natrosilite +# Enthalpy of formation: -590.36 kcal/mol -analytic -2.7628e+1 1.6865e-2 1.3302e+4 4.2356e+0 -1.2828e+6 # -Range: 0-300 Naumannite Ag2Se = Se-2 + 2 Ag+ log_k -57.4427 - -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite -# Enthalpy of formation: -37.441 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Naumannite +# Enthalpy of formation: -37.441 kJ/mol -analytic -5.3844e+1 -1.0965e-2 -1.4739e+4 1.9842e+1 -2.2998e+2 # -Range: 0-300 Nd Nd + 3 H+ + 0.75 O2 = Nd+3 + 1.5 H2O log_k 182.2233 - -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd -# Enthalpy of formation: 0 kJ/mol + -delta_H -1116.29 kJ/mol # Calculated enthalpy of reaction Nd +# Enthalpy of formation: 0 kJ/mol -analytic -2.739e+2 -5.6545e-2 7.1502e+4 9.7969e+1 -8.2482e+5 # -Range: 0-300 Nd(OH)3 Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O log_k 18.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3 +# Enthalpy of formation: 0 kcal/mol Nd(OH)3(am) Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O log_k 20.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Nd(OH)3(c) Nd(OH)3 + 3 H+ = Nd+3 + 3 H2O log_k 15.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd(OH)3(c) +# Enthalpy of formation: 0 kcal/mol Nd2(CO3)3 Nd2(CO3)3 + 3 H+ = 2 Nd+3 + 3 HCO3- log_k -3.6636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Nd2O3 Nd2O3 + 6 H+ = 2 Nd+3 + 3 H2O log_k 58.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Nd2O3 +# Enthalpy of formation: 0 kcal/mol NdF3:.5H2O NdF3:.5H2O = 0.5 H2O + Nd+3 + 3 F- log_k -18.6 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdF3:.5H2O +# Enthalpy of formation: 0 kcal/mol NdOHCO3 NdOHCO3 + 2 H+ = H2O + HCO3- + Nd+3 log_k 2.8239 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdOHCO3 +# Enthalpy of formation: 0 kcal/mol NdPO4:10H2O NdPO4:10H2O + H+ = HPO4-2 + Nd+3 + 10 H2O log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NdPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Nepheline NaAlSiO4 + 4 H+ = Al+3 + Na+ + SiO2 + 2 H2O log_k 13.8006 - -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline -# Enthalpy of formation: -500.241 kcal/mol + -delta_H -135.068 kJ/mol # Calculated enthalpy of reaction Nepheline +# Enthalpy of formation: -500.241 kcal/mol -analytic -2.4856e+1 -8.8171e-3 8.5653e+3 6.0904e+0 -2.2786e+5 # -Range: 0-300 Nesquehonite MgCO3:3H2O + H+ = HCO3- + Mg+2 + 3 H2O log_k 4.9955 - -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite -# Enthalpy of formation: -472.576 kcal/mol + -delta_H -36.1498 kJ/mol # Calculated enthalpy of reaction Nesquehonite +# Enthalpy of formation: -472.576 kcal/mol -analytic 1.3771e+2 -6.0397e-2 -3.5049e+4 -1.8831e+1 4.4213e+6 # -Range: 0-300 Ni Ni + 2 H+ + 0.5 O2 = H2O + Ni+2 log_k 50.9914 - -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni -# Enthalpy of formation: 0 kcal/mol + -delta_H -333.745 kJ/mol # Calculated enthalpy of reaction Ni +# Enthalpy of formation: 0 kcal/mol -analytic -5.8308e+1 -2.0133e-2 1.8444e+4 2.159e+1 2.8781e+2 # -Range: 0-300 Ni(OH)2 Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O log_k 12.7485 - -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 -# Enthalpy of formation: -529.998 kJ/mol + -delta_H -95.6523 kJ/mol # Calculated enthalpy of reaction Ni(OH)2 +# Enthalpy of formation: -529.998 kJ/mol -analytic -6.5279e+1 -5.9499e-3 7.3471e+3 2.229e+1 1.2479e+2 # -Range: 0-200 Ni2P2O7 Ni2P2O7 + H2O = 2 HPO4-2 + 2 Ni+2 log_k -8.8991 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni2P2O7 +# Enthalpy of formation: 0 kcal/mol Ni2SiO4 Ni2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Ni+2 log_k 14.3416 - -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 -# Enthalpy of formation: -341.705 kcal/mol + -delta_H -127.629 kJ/mol # Calculated enthalpy of reaction Ni2SiO4 +# Enthalpy of formation: -341.705 kcal/mol -analytic -4.0414e+1 -1.1194e-2 9.6515e+3 1.2026e+1 -3.6336e+5 # -Range: 0-300 Ni3(PO4)2 Ni3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ni+2 log_k -6.6414 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ni3(PO4)2 +# Enthalpy of formation: 0 kcal/mol NiCO3 NiCO3 + H+ = HCO3- + Ni+2 log_k 3.5118 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiCO3 +# Enthalpy of formation: 0 kcal/mol NiCl2 NiCl2 = Ni+2 + 2 Cl- log_k 8.6113 - -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 -# Enthalpy of formation: -305.336 kJ/mol + -delta_H -82.7969 kJ/mol # Calculated enthalpy of reaction NiCl2 +# Enthalpy of formation: -305.336 kJ/mol -analytic -1.2416e+0 -2.3139e-2 2.6529e+3 3.1696e+0 4.5052e+1 # -Range: 0-200 NiCl2:2H2O NiCl2:2H2O = Ni+2 + 2 Cl- + 2 H2O log_k 3.9327 - -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O -# Enthalpy of formation: -922.135 kJ/mol + -delta_H -37.6746 kJ/mol # Calculated enthalpy of reaction NiCl2:2H2O +# Enthalpy of formation: -922.135 kJ/mol -analytic -4.8814e+1 -2.2602e-2 2.5951e+3 2.0518e+1 4.4086e+1 # -Range: 0-200 NiCl2:4H2O NiCl2:4H2O = Ni+2 + 2 Cl- + 4 H2O log_k 3.8561 - -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O -# Enthalpy of formation: -1516.05 kJ/mol + -delta_H -15.4373 kJ/mol # Calculated enthalpy of reaction NiCl2:4H2O +# Enthalpy of formation: -1516.05 kJ/mol -analytic -1.0545e+2 -2.4691e-2 3.9978e+3 4.1727e+1 6.7926e+1 # -Range: 0-200 NiF2 NiF2 = Ni+2 + 2 F- log_k 0.8772 - -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 -# Enthalpy of formation: -651.525 kJ/mol + -delta_H -73.1438 kJ/mol # Calculated enthalpy of reaction NiF2 +# Enthalpy of formation: -651.525 kJ/mol -analytic -2.5291e+2 -8.4179e-2 9.3429e+3 1.0002e+2 1.4586e+2 # -Range: 0-300 NiF2:4H2O NiF2:4H2O = Ni+2 + 2 F- + 4 H2O log_k -4.0588 - -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction NiF2:4H2O +# Enthalpy of formation: 0 kcal/mol NiSO4 NiSO4 = Ni+2 + SO4-2 log_k 5.3197 - -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 -# Enthalpy of formation: -873.066 kJ/mol + -delta_H -90.5092 kJ/mol # Calculated enthalpy of reaction NiSO4 +# Enthalpy of formation: -873.066 kJ/mol -analytic -1.8878e+2 -7.6403e-2 7.9412e+3 7.6866e+1 1.2397e+2 # -Range: 0-300 NiSO4:6H2O(alpha) NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O log_k -2.0072 - -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) -# Enthalpy of formation: -2682.99 kJ/mol + -delta_H 4.37983 kJ/mol # Calculated enthalpy of reaction NiSO4:6H2O(alpha) +# Enthalpy of formation: -2682.99 kJ/mol -analytic -1.1937e+2 -1.3785e-2 4.1543e+3 4.3454e+1 7.0587e+1 # -Range: 0-200 Nickelbischofite NiCl2:6H2O = Ni+2 + 2 Cl- + 6 H2O log_k 3.1681 - -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite -# Enthalpy of formation: -2103.23 kJ/mol + -delta_H 0.064088 kJ/mol # Calculated enthalpy of reaction Nickelbischofite +# Enthalpy of formation: -2103.23 kJ/mol -analytic -1.434e+2 -2.1257e-2 5.1858e+3 5.4759e+1 8.8112e+1 # -Range: 0-200 Ningyoite CaUP2O8:2H2O + 2 H+ = Ca+2 + U+4 + 2 H2O + 2 HPO4-2 log_k -29.7931 - -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite -# Enthalpy of formation: -1016.65 kcal/mol + -delta_H -36.4769 kJ/mol # Calculated enthalpy of reaction Ningyoite +# Enthalpy of formation: -1016.65 kcal/mol -analytic -1.0274e+2 -4.9041e-2 1.7779e+3 3.2973e+1 3.0227e+1 # -Range: 0-200 Niter KNO3 = K+ + NO3- log_k -0.2061 - -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter -# Enthalpy of formation: -494.46 kJ/mol + -delta_H 35.4794 kJ/mol # Calculated enthalpy of reaction Niter +# Enthalpy of formation: -494.46 kJ/mol -analytic -6.5607e+1 -2.8165e-2 -4.0131e+2 3.0361e+1 -6.2425e+0 # -Range: 0-300 Nitrobarite Ba(NO3)2 = Ba+2 + 2 NO3- log_k -2.4523 - -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite -# Enthalpy of formation: -992.082 kJ/mol + -delta_H 40.8161 kJ/mol # Calculated enthalpy of reaction Nitrobarite +# Enthalpy of formation: -992.082 kJ/mol -analytic -1.6179e+2 -6.5831e-2 1.2142e+3 7.0664e+1 1.8995e+1 # -Range: 0-300 Nontronite-Ca Ca.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -11.5822 - -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca -# Enthalpy of formation: -1166.7 kcal/mol + -delta_H -38.138 kJ/mol # Calculated enthalpy of reaction Nontronite-Ca +# Enthalpy of formation: -1166.7 kcal/mol -analytic 1.6291e+1 4.3557e-3 1.0221e+4 -1.869e+1 -1.5427e+6 # -Range: 0-300 Nontronite-Cs Cs.33Si4Fe1.67Mg.33H2O12 + 6 H+ = 0.33 Cs+ + 0.33 Mg+2 + 1.67 Fe+3 + 4 H2O + 4 SiO2 log_k 5.7975 - -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs -# Enthalpy of formation: -1168.54 kcal/mol + -delta_H -86.6996 kJ/mol # Calculated enthalpy of reaction Nontronite-Cs +# Enthalpy of formation: -1168.54 kcal/mol -analytic -1.1646e+1 1.0033e-2 1.7668e+4 -9.0129e+0 -2.0143e+6 # -Range: 0-300 Nontronite-H H.33Fe2Al.33Si3.67H2O12 + 6.99 H+ = 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -12.5401 - -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H -# Enthalpy of formation: -1147.12 kcal/mol + -delta_H -30.452 kJ/mol # Calculated enthalpy of reaction Nontronite-H +# Enthalpy of formation: -1147.12 kcal/mol -analytic 9.7794e+1 1.4055e-2 4.744e+3 -4.7272e+1 -1.2103e+6 # -Range: 0-300 Nontronite-K K.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -11.8648 - -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K -# Enthalpy of formation: -1167.93 kcal/mol + -delta_H -26.5822 kJ/mol # Calculated enthalpy of reaction Nontronite-K +# Enthalpy of formation: -1167.93 kcal/mol -analytic 1.363e+1 4.7708e-3 1.0073e+4 -1.7407e+1 -1.5803e+6 # -Range: 0-300 Nontronite-Mg Mg.165Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.165 Mg+2 + 0.33 Al+3 + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -11.62 - -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg -# Enthalpy of formation: -1162.93 kcal/mol + -delta_H -41.1779 kJ/mol # Calculated enthalpy of reaction Nontronite-Mg +# Enthalpy of formation: -1162.93 kcal/mol -analytic 5.5961e+1 1.0139e-2 8.0777e+3 -3.3164e+1 -1.4031e+6 # -Range: 0-300 Nontronite-Na Na.33Fe2Al.33Si3.67H2O12 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 2 Fe+3 + 3.67 SiO2 + 4.66 H2O log_k -11.5263 - -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na -# Enthalpy of formation: -1165.8 kcal/mol + -delta_H -31.5687 kJ/mol # Calculated enthalpy of reaction Nontronite-Na +# Enthalpy of formation: -1165.8 kcal/mol -analytic 6.7915e+1 1.2851e-2 7.1218e+3 -3.7112e+1 -1.3758e+6 # -Range: 0-300 Np Np + 4 H+ + O2 = Np+4 + 2 H2O log_k 174.1077 - -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np -# Enthalpy of formation: 0 kJ/mol + -delta_H -1115.54 kJ/mol # Calculated enthalpy of reaction Np +# Enthalpy of formation: 0 kJ/mol -analytic -3.2136e+1 -1.434e-2 5.7853e+4 6.6512e+0 9.0275e+2 # -Range: 0-300 Np(HPO4)2 Np(HPO4)2 = Np+4 + 2 HPO4-2 log_k -30.9786 - -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 -# Enthalpy of formation: -3121.54 kJ/mol + -delta_H -18.6219 kJ/mol # Calculated enthalpy of reaction Np(HPO4)2 +# Enthalpy of formation: -3121.54 kJ/mol -analytic -3.6627e+2 -1.3955e-1 7.137e+3 1.4261e+2 1.1147e+2 # -Range: 0-300 Np(OH)4 Np(OH)4 + 4 H+ = Np+4 + 4 H2O log_k 0.8103 - -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 -# Enthalpy of formation: -1620.86 kJ/mol + -delta_H -78.4963 kJ/mol # Calculated enthalpy of reaction Np(OH)4 +# Enthalpy of formation: -1620.86 kJ/mol -analytic -9.5122e+1 -1.0532e-2 7.1132e+3 3.0398e+1 1.1102e+2 # -Range: 0-300 Np2O5 Np2O5 + 2 H+ = H2O + 2 NpO2+ log_k 9.5 - -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 -# Enthalpy of formation: -513.232 kcal/mol + -delta_H -94.4576 kJ/mol # Calculated enthalpy of reaction Np2O5 +# Enthalpy of formation: -513.232 kcal/mol -analytic 5.9974e+3 1.4553e+0 -1.7396e+5 -2.3595e+3 -2.9689e+3 # -Range: 25-150 NpO2 NpO2 + 4 H+ = Np+4 + 2 H2O log_k -7.8026 - -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 -# Enthalpy of formation: -1074.07 kJ/mol + -delta_H -53.6087 kJ/mol # Calculated enthalpy of reaction NpO2 +# Enthalpy of formation: -1074.07 kJ/mol -analytic -7.0053e+1 -1.1017e-2 4.4742e+3 2.0421e+1 6.9836e+1 # -Range: 0-300 NpO2(OH)2 NpO2(OH)2 + 2 H+ = NpO2+2 + 2 H2O log_k 5.9851 - -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 -# Enthalpy of formation: -1377.16 kJ/mol + -delta_H -54.9977 kJ/mol # Calculated enthalpy of reaction NpO2(OH)2 +# Enthalpy of formation: -1377.16 kJ/mol -analytic -2.7351e+1 -1.5987e-3 3.8301e+3 8.4735e+0 5.9773e+1 # -Range: 0-300 NpO2OH(am) NpO2OH + H+ = H2O + NpO2+ log_k 4.2364 - -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) -# Enthalpy of formation: -1224.16 kJ/mol + -delta_H -39.6673 kJ/mol # Calculated enthalpy of reaction NpO2OH(am) +# Enthalpy of formation: -1224.16 kJ/mol -analytic -3.8824e+0 6.7122e-3 2.539e+3 -9.704e-1 3.9619e+1 # -Range: 0-300 Okenite CaSi2O4(OH)2:H2O + 2 H+ = Ca+2 + 2 SiO2 + 3 H2O log_k 10.3816 - -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite -# Enthalpy of formation: -749.641 kcal/mol + -delta_H -19.4974 kJ/mol # Calculated enthalpy of reaction Okenite +# Enthalpy of formation: -749.641 kcal/mol -analytic -7.7353e+1 1.5091e-2 1.3023e+4 2.1337e+1 -1.1831e+6 # -Range: 0-300 Orpiment As2S3 + 6 H2O = 2 H2AsO3- + 3 HS- + 5 H+ log_k -79.4159 - -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment -# Enthalpy of formation: -169.423 kJ/mol + -delta_H 406.539 kJ/mol # Calculated enthalpy of reaction Orpiment +# Enthalpy of formation: -169.423 kJ/mol -analytic -3.3964e+2 -1.4977e-1 -1.5711e+4 1.4448e+2 -2.4505e+2 # -Range: 0-300 Otavite CdCO3 + H+ = Cd+2 + HCO3- log_k -1.7712 - -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Otavite +# Enthalpy of formation: 0 kcal/mol Ottemannite Sn2S3 + 3 H+ = Sn+2 + Sn+4 + 3 HS- log_k -46.2679 - -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite -# Enthalpy of formation: -63 kcal/mol + -delta_H 236.727 kJ/mol # Calculated enthalpy of reaction Ottemannite +# Enthalpy of formation: -63 kcal/mol -analytic -6.2863e+1 -5.9171e-2 -1.3469e+4 3.2092e+1 -2.287e+2 # -Range: 0-200 Oxychloride-Mg Mg2Cl(OH)3:4H2O + 3 H+ = Cl- + 2 Mg+2 + 7 H2O log_k 25.8319 - -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Oxychloride-Mg +# Enthalpy of formation: 0 kcal/mol P P + 1.5 H2O + 1.25 O2 = HPO4-2 + 2 H+ log_k 132.1032 - -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P -# Enthalpy of formation: 0 kJ/mol + -delta_H -848.157 kJ/mol # Calculated enthalpy of reaction P +# Enthalpy of formation: 0 kJ/mol -analytic -9.2727e+1 -6.8342e-2 4.3465e+4 4.0156e+1 6.7826e+2 # -Range: 0-300 Paragonite NaAl3Si3O10(OH)2 + 10 H+ = Na+ + 3 Al+3 + 3 SiO2 + 6 H2O log_k 17.522 - -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite -# Enthalpy of formation: -1416.96 kcal/mol + -delta_H -275.056 kJ/mol # Calculated enthalpy of reaction Paragonite +# Enthalpy of formation: -1416.96 kcal/mol -analytic 3.5507e+1 -1.072e-2 1.3519e+4 -2.2283e+1 -4.5657e+5 # -Range: 0-300 Paralaurionite PbClOH + H+ = Cl- + H2O + Pb+2 log_k 0.2035 - -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite -# Enthalpy of formation: -460.417 kJ/mol + -delta_H 8.41948 kJ/mol # Calculated enthalpy of reaction Paralaurionite +# Enthalpy of formation: -460.417 kJ/mol -analytic -1.1245e+1 -1.052e-2 -5.3551e+2 6.6175e+0 -9.0896e+0 # -Range: 0-200 Pargasite NaCa2Al3Mg4Si6O22(OH)2 + 22 H+ = Na+ + 2 Ca+2 + 3 Al+3 + 4 Mg+2 + 6 SiO2 + 12 H2O log_k 101.9939 - -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite -# Enthalpy of formation: -3016.62 kcal/mol + -delta_H -880.205 kJ/mol # Calculated enthalpy of reaction Pargasite +# Enthalpy of formation: -3016.62 kcal/mol -analytic -6.7889e+1 -3.7817e-2 5.0493e+4 9.2705e+0 -1.0163e+6 # -Range: 0-300 Parsonsite Pb2UO2(PO4)2:2H2O + 2 H+ = UO2+2 + 2 H2O + 2 HPO4-2 + 2 Pb+2 log_k -27.7911 - -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Parsonsite +# Enthalpy of formation: 0 kcal/mol Pb Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 log_k 47.1871 - -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb -# Enthalpy of formation: 0 kJ/mol + -delta_H -278.851 kJ/mol # Calculated enthalpy of reaction Pb +# Enthalpy of formation: 0 kJ/mol -analytic -3.1784e+1 -1.4816e-2 1.4984e+4 1.3383e+1 2.3381e+2 # -Range: 0-300 Pb(H2PO4)2 Pb(H2PO4)2 = Pb+2 + 2 H+ + 2 HPO4-2 log_k -9.84 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(H2PO4)2 +# Enthalpy of formation: 0 kcal/mol Pb(IO3)2 Pb(IO3)2 = Pb+2 + 2 IO3- log_k -12.5173 - -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 -# Enthalpy of formation: -495.525 kJ/mol + -delta_H 53.7783 kJ/mol # Calculated enthalpy of reaction Pb(IO3)2 +# Enthalpy of formation: -495.525 kJ/mol -analytic -5.3573e+0 -1.4164e-2 -3.6236e+3 3.7209e+0 -6.1532e+1 # -Range: 0-200 Pb(N3)2(mono) Pb(N3)2 = Pb+2 + 2 N3- log_k -8.3583 - -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) -# Enthalpy of formation: 478.251 kJ/mol + -delta_H 72.9495 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(mono) +# Enthalpy of formation: 478.251 kJ/mol -analytic 6.0051e+1 -1.1168e-2 -7.0041e+3 -1.6812e+1 -1.1896e+2 # -Range: 0-200 Pb(N3)2(orth) Pb(N3)2 = Pb+2 + 2 N3- log_k -8.7963 - -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) -# Enthalpy of formation: 476.139 kJ/mol + -delta_H 75.0615 kJ/mol # Calculated enthalpy of reaction Pb(N3)2(orth) +# Enthalpy of formation: 476.139 kJ/mol -analytic 5.9779e+1 -1.1215e-2 -7.1081e+3 -1.6732e+1 -1.2073e+2 # -Range: 0-200 Pb(Thiocyanate)2 Pb(Thiocyanate)2 = Pb+2 + 2 Thiocyanate- log_k -0.091 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 -# Enthalpy of formation: 151.212 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb(Thiocyanate)2 +# Enthalpy of formation: 151.212 kJ/mol -analytic 7.4247e+0 -1.6226e-2 0e+0 0e+0 -2.3938e+5 # -Range: 0-200 Pb2Cl2CO3 Pb2Cl2CO3 + H+ = HCO3- + 2 Cl- + 2 Pb+2 log_k -9.618 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2Cl2CO3 +# Enthalpy of formation: 0 kcal/mol Pb2Cl5NH4 Pb2Cl5NH4 = H+ + NH3 + 2 Pb+2 + 5 Cl- log_k -19.61 - -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 -# Enthalpy of formation: -1034.51 kJ/mol + -delta_H 119.617 kJ/mol # Calculated enthalpy of reaction Pb2Cl5NH4 +# Enthalpy of formation: -1034.51 kJ/mol -analytic 1.3149e+1 -4.8598e-2 -9.8473e+3 5.9552e+0 -1.6723e+2 # -Range: 0-200 Pb2O(N3)2 Pb2O(N3)2 + 2 H+ = H2O + 2 N3- + 2 Pb+2 log_k -13.7066 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb2O(N3)2 +# Enthalpy of formation: 0 kcal/mol Pb2SiO4 Pb2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Pb+2 log_k 18.037 - -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 -# Enthalpy of formation: -1363.55 kJ/mol + -delta_H -83.9883 kJ/mol # Calculated enthalpy of reaction Pb2SiO4 +# Enthalpy of formation: -1363.55 kJ/mol -analytic 2.7287e+2 6.3875e-2 -3.7001e+3 -1.0568e+2 -6.2927e+1 # -Range: 0-200 Pb3(PO4)2 Pb3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Pb+2 log_k -19.9744 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb3(PO4)2 +# Enthalpy of formation: 0 kcal/mol Pb3SO6 Pb3SO6 + 4 H+ = SO4-2 + 2 H2O + 3 Pb+2 log_k 10.5981 - -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 -# Enthalpy of formation: -1399.17 kJ/mol + -delta_H -79.3438 kJ/mol # Calculated enthalpy of reaction Pb3SO6 +# Enthalpy of formation: -1399.17 kJ/mol -analytic -5.3308e+0 -1.8639e-2 3.0245e+3 4.576e+0 5.1362e+1 # -Range: 0-200 Pb4Cl2(OH)6 Pb4Cl2(OH)6 + 6 H+ = 2 Cl- + 4 Pb+2 + 6 H2O log_k 17.2793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4Cl2(OH)6 +# Enthalpy of formation: 0 kcal/mol Pb4O(PO4)2 Pb4O(PO4)2 + 4 H+ = H2O + 2 HPO4-2 + 4 Pb+2 log_k -12.5727 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pb4O(PO4)2 +# Enthalpy of formation: 0 kcal/mol Pb4SO7 Pb4SO7 + 6 H+ = SO4-2 + 3 H2O + 4 Pb+2 log_k 21.7354 - -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 -# Enthalpy of formation: -1626.87 kJ/mol + -delta_H -136.566 kJ/mol # Calculated enthalpy of reaction Pb4SO7 +# Enthalpy of formation: -1626.87 kJ/mol -analytic -2.6884e+1 -2.1429e-2 6.839e+3 1.2951e+1 1.1614e+2 # -Range: 0-200 PbBr2 PbBr2 = Pb+2 + 2 Br- log_k -5.2413 - -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 -# Enthalpy of formation: -278.47 kJ/mol + -delta_H 36.3838 kJ/mol # Calculated enthalpy of reaction PbBr2 +# Enthalpy of formation: -278.47 kJ/mol -analytic 3.0977e+1 -1.6567e-2 -4.2879e+3 -6.8329e+0 -7.2825e+1 # -Range: 0-200 PbBrF PbBrF = Br- + F- + Pb+2 log_k -8.0418 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbBrF +# Enthalpy of formation: 0 kcal/mol PbCO3.PbO PbCO3PbO + 3 H+ = H2O + HCO3- + 2 Pb+2 log_k 9.6711 - -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO -# Enthalpy of formation: -918.502 kJ/mol + -delta_H -55.4286 kJ/mol # Calculated enthalpy of reaction PbCO3.PbO +# Enthalpy of formation: -918.502 kJ/mol -analytic -4.216e+1 -1.4124e-2 3.8661e+3 1.7404e+1 6.5667e+1 # -Range: 0-200 PbF2 PbF2 = Pb+2 + 2 F- log_k -5.2047 - -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 -# Enthalpy of formation: -663.937 kJ/mol + -delta_H -5.83772 kJ/mol # Calculated enthalpy of reaction PbF2 +# Enthalpy of formation: -663.937 kJ/mol -analytic -2.2712e+2 -7.9552e-2 5.2198e+3 9.2173e+1 8.1516e+1 # -Range: 0-300 PbFCl PbFCl = Cl- + F- + Pb+2 log_k -8.982 - -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl -# Enthalpy of formation: -534.692 kJ/mol + -delta_H 33.1852 kJ/mol # Calculated enthalpy of reaction PbFCl +# Enthalpy of formation: -534.692 kJ/mol -analytic 6.1688e+0 -2.0732e-2 -3.4666e+3 1.0697e+0 -5.8869e+1 # -Range: 0-200 PbHPO4 PbHPO4 = HPO4-2 + Pb+2 log_k -15.7275 - -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PbHPO4 +# Enthalpy of formation: 0 kcal/mol PbI2 PbI2 = Pb+2 + 2 I- log_k -8.0418 - -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 -# Enthalpy of formation: -175.456 kJ/mol + -delta_H 62.5717 kJ/mol # Calculated enthalpy of reaction PbI2 +# Enthalpy of formation: -175.456 kJ/mol -analytic 1.5277e+1 -2.0582e-2 -5.1256e+3 0e+0 0e+0 # -Range: 0-200 PbSO4(NH3)2 PbSO4(NH3)2 = Pb+2 + SO4-2 + 2 NH3 log_k -2.0213 - -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 -# Enthalpy of formation: -1099.64 kJ/mol + -delta_H 28.284 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)2 +# Enthalpy of formation: -1099.64 kJ/mol -analytic 3.5718e-1 -1.0192e-2 -2.0095e+3 2.9853e+0 -3.4124e+1 # -Range: 0-200 PbSO4(NH3)4 PbSO4(NH3)4 = Pb+2 + SO4-2 + 4 NH3 log_k 1.5024 - -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 -# Enthalpy of formation: -1265.18 kJ/mol + -delta_H 31.155 kJ/mol # Calculated enthalpy of reaction PbSO4(NH3)4 +# Enthalpy of formation: -1265.18 kJ/mol -analytic -4.108e+1 -7.2307e-3 6.6637e+1 1.7984e+1 1.146e+0 # -Range: 0-200 PbSeO4 PbSeO4 = Pb+2 + SeO4-2 log_k -6.9372 - -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 -# Enthalpy of formation: -609.125 kJ/mol + -delta_H 10.8967 kJ/mol # Calculated enthalpy of reaction PbSeO4 +# Enthalpy of formation: -609.125 kJ/mol -analytic 3.1292e+1 -1.4192e-2 -3.098e+3 -9.5448e+0 -5.2618e+1 # -Range: 0-200 Pd Pd + 2 H+ + 0.5 O2 = H2O + Pd+2 log_k 12.0688 - -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd -# Enthalpy of formation: 0 kcal/mol + -delta_H -103.709 kJ/mol # Calculated enthalpy of reaction Pd +# Enthalpy of formation: 0 kcal/mol -analytic -6.253e+1 -1.9774e-2 6.7013e+3 2.3441e+1 1.0459e+2 # -Range: 0-300 PdO PdO + 2 H+ = H2O + Pd+2 log_k 0.0643 - -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO -# Enthalpy of formation: -20.4 kcal/mol + -delta_H -24.422 kJ/mol # Calculated enthalpy of reaction PdO +# Enthalpy of formation: -20.4 kcal/mol -analytic -8.8921e+1 -1.9031e-2 3.8537e+3 3.3028e+1 6.0159e+1 # -Range: 0-300 Penroseite NiSe2 + H2O = 0.5 O2 + Ni+2 + 2 H+ + 2 Se-2 log_k -98.8004 - -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite -# Enthalpy of formation: -26 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Penroseite +# Enthalpy of formation: -26 kcal/mol -analytic -4.7339e+1 -1.2035e-2 -2.3589e+4 1.2624e+1 -3.6808e+2 # -Range: 0-300 Pentahydrite MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O log_k -1.3872 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pentahydrite +# Enthalpy of formation: 0 kcal/mol Periclase MgO + 2 H+ = H2O + Mg+2 log_k 21.3354 - -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase -# Enthalpy of formation: -143.8 kcal/mol + -delta_H -150.139 kJ/mol # Calculated enthalpy of reaction Periclase +# Enthalpy of formation: -143.8 kcal/mol -analytic -8.8465e+1 -1.839e-2 1.0414e+4 3.2469e+1 1.6253e+2 # -Range: 0-300 Petalite LiAlSi4O10 + 4 H+ = Al+3 + Li+ + 2 H2O + 4 SiO2 log_k -3.8153 - -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite -# Enthalpy of formation: -4886.15 kJ/mol + -delta_H -13.1739 kJ/mol # Calculated enthalpy of reaction Petalite +# Enthalpy of formation: -4886.15 kJ/mol -analytic -6.6355e+0 2.4316e-2 1.5949e+4 -1.3341e+1 -2.2265e+6 # -Range: 0-300 Phlogopite KAlMg3Si3O10(OH)2 + 10 H+ = Al+3 + K+ + 3 Mg+2 + 3 SiO2 + 6 H2O log_k 37.44 - -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite -# Enthalpy of formation: -1488.07 kcal/mol + -delta_H -310.503 kJ/mol # Calculated enthalpy of reaction Phlogopite +# Enthalpy of formation: -1488.07 kcal/mol -analytic -8.773e+1 -1.7253e-2 2.3748e+4 2.4465e+1 -8.9045e+5 # -Range: 0-300 Phosgenite Pb2(CO3)Cl2 + H+ = HCO3- + 2 Cl- + 2 Pb+2 log_k -9.6355 - -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite -# Enthalpy of formation: -1071.34 kJ/mol + -delta_H 49.0844 kJ/mol # Calculated enthalpy of reaction Phosgenite +# Enthalpy of formation: -1071.34 kJ/mol -analytic 3.4909e+0 -2.9365e-2 -4.6327e+3 4.5068e+0 -7.8671e+1 # -Range: 0-200 Picromerite K2Mg(SO4)2:6H2O = Mg+2 + 2 K+ + 2 SO4-2 + 6 H2O log_k -4.4396 - -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Picromerite +# Enthalpy of formation: 0 kcal/mol Pirssonite Na2Ca(CO3)2:2H2O + 2 H+ = Ca+2 + 2 H2O + 2 HCO3- + 2 Na+ log_k 11.323 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pirssonite +# Enthalpy of formation: 0 kcal/mol Plattnerite PbO2 + 4 H+ = Pb+4 + 2 H2O log_k -7.9661 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite -# Enthalpy of formation: -277.363 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Plattnerite +# Enthalpy of formation: -277.363 kJ/mol Plumbogummite PbAl3(PO4)2(OH)5:H2O + 7 H+ = Pb+2 + 2 HPO4-2 + 3 Al+3 + 6 H2O log_k -8.1463 - -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Plumbogummite +# Enthalpy of formation: 0 kcal/mol Pm Pm + 3 H+ + 0.75 O2 = Pm+3 + 1.5 H2O log_k 180.6737 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm +# Enthalpy of formation: 0 kcal/mol Pm(OH)3 Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O log_k 17.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3 +# Enthalpy of formation: 0 kcal/mol Pm(OH)3(am) Pm(OH)3 + 3 H+ = Pm+3 + 3 H2O log_k 18.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Pm2(CO3)3 Pm2(CO3)3 + 3 H+ = 2 Pm+3 + 3 HCO3- log_k -3.5636 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Pm2O3 Pm2O3 + 6 H+ = 2 Pm+3 + 3 H2O log_k 48.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pm2O3 +# Enthalpy of formation: 0 kcal/mol PmF3:.5H2O PmF3:.5H2O = 0.5 H2O + Pm+3 + 3 F- log_k -18.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol PmPO4:10H2O PmPO4:10H2O + H+ = HPO4-2 + Pm+3 + 10 H2O log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Polydymite Ni3S4 + 2 H+ = S2-2 + 2 HS- + 3 Ni+2 log_k -48.9062 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite -# Enthalpy of formation: -78.014 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Polydymite +# Enthalpy of formation: -78.014 kcal/mol -analytic -1.803e+1 -4.6945e-2 -1.1557e+4 8.8339e+0 -1.9625e+2 # -Range: 0-200 Polyhalite K2MgCa2(SO4)4:2H2O = Mg+2 + 2 Ca+2 + 2 H2O + 2 K+ + 4 SO4-2 log_k -14.3124 - -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Polyhalite +# Enthalpy of formation: 0 kcal/mol Portlandite Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O log_k 22.5552 - -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite -# Enthalpy of formation: -986.074 kJ/mol + -delta_H -128.686 kJ/mol # Calculated enthalpy of reaction Portlandite +# Enthalpy of formation: -986.074 kJ/mol -analytic -8.3848e+1 -1.8373e-2 9.3154e+3 3.2584e+1 1.4538e+2 # -Range: 0-300 Pr Pr + 3 H+ + 0.75 O2 = Pr+3 + 1.5 H2O log_k 183.6893 - -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr -# Enthalpy of formation: 0 kJ/mol + -delta_H -1125.92 kJ/mol # Calculated enthalpy of reaction Pr +# Enthalpy of formation: 0 kJ/mol -analytic -4.1136e+2 -7.5853e-2 7.9974e+4 1.4718e+2 -1.3148e+6 # -Range: 0-300 Pr(OH)3 Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O log_k 19.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3 +# Enthalpy of formation: 0 kcal/mol Pr(OH)3(am) Pr(OH)3 + 3 H+ = Pr+3 + 3 H2O log_k 21.0852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Pr2(CO3)3 Pr2(CO3)3 + 3 H+ = 2 Pr+3 + 3 HCO3- log_k -3.8136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Pr2O3 Pr2O3 + 6 H+ = 2 Pr+3 + 3 H2O log_k 61.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pr2O3 +# Enthalpy of formation: 0 kcal/mol PrF3:.5H2O PrF3:.5H2O = 0.5 H2O + Pr+3 + 3 F- log_k -18.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PrF3:.5H2O +# Enthalpy of formation: 0 kcal/mol PrPO4:10H2O PrPO4:10H2O + H+ = HPO4-2 + Pr+3 + 10 H2O log_k -12.2782 - -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction PrPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Prehnite Ca2Al2Si3O10(OH)2 + 10 H+ = 2 Al+3 + 2 Ca+2 + 3 SiO2 + 6 H2O log_k 32.9305 - -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite -# Enthalpy of formation: -1481.65 kcal/mol + -delta_H -311.875 kJ/mol # Calculated enthalpy of reaction Prehnite +# Enthalpy of formation: -1481.65 kcal/mol -analytic -3.5763e+1 -2.1396e-2 2.0167e+4 6.3554e+0 -7.4967e+5 # -Range: 0-300 Przhevalskite Pb(UO2)2(PO4)2 + 2 H+ = Pb+2 + 2 HPO4-2 + 2 UO2+2 log_k -20.0403 - -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite -# Enthalpy of formation: -1087.51 kcal/mol + -delta_H -71.1058 kJ/mol # Calculated enthalpy of reaction Przhevalskite +# Enthalpy of formation: -1087.51 kcal/mol -analytic -2.9817e+1 -4.0756e-2 1.0077e+3 7.4885e+0 1.7122e+1 # -Range: 0-200 Pseudowollastonite CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 log_k 13.9997 - -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite -# Enthalpy of formation: -388.9 kcal/mol + -delta_H -79.4625 kJ/mol # Calculated enthalpy of reaction Pseudowollastonite +# Enthalpy of formation: -388.9 kcal/mol -analytic 2.6691e+1 6.3323e-3 5.5723e+3 -1.1822e+1 -3.6038e+5 # -Range: 0-300 Pu Pu + 4 H+ + O2 = Pu+4 + 2 H2O log_k 170.3761 - -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu -# Enthalpy of formation: 0 kJ/mol + -delta_H -1095.44 kJ/mol # Calculated enthalpy of reaction Pu +# Enthalpy of formation: 0 kJ/mol -analytic -1.9321e+2 -3.4314e-2 6.6737e+4 6.3552e+1 -6.4737e+5 # -Range: 0-300 Pu(HPO4)2 Pu(HPO4)2 = Pu+4 + 2 HPO4-2 log_k -27.7025 - -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 -# Enthalpy of formation: -3086.61 kJ/mol + -delta_H -33.4449 kJ/mol # Calculated enthalpy of reaction Pu(HPO4)2 +# Enthalpy of formation: -3086.61 kJ/mol -analytic -3.6565e+2 -1.3961e-1 7.9105e+3 1.4265e+2 1.2354e+2 # -Range: 0-300 Pu(OH)3 Pu(OH)3 + 3 H+ = Pu+3 + 3 H2O log_k 22.4499 - -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 -# Enthalpy of formation: -1301 kJ/mol + -delta_H -148.067 kJ/mol # Calculated enthalpy of reaction Pu(OH)3 +# Enthalpy of formation: -1301 kJ/mol -analytic -6.1342e+1 -8.6952e-3 9.7733e+3 2.1664e+1 1.5252e+2 # -Range: 0-300 Pu(OH)4 Pu(OH)4 + 4 H+ = Pu+4 + 4 H2O log_k 0.7578 - -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 -# Enthalpy of formation: -1610.59 kJ/mol + -delta_H -68.6543 kJ/mol # Calculated enthalpy of reaction Pu(OH)4 +# Enthalpy of formation: -1610.59 kJ/mol -analytic -9.3473e+1 -1.0579e-2 6.5974e+3 3.0415e+1 1.0297e+2 # -Range: 0-300 Pu2O3 Pu2O3 + 6 H+ = 2 Pu+3 + 3 H2O log_k 48.1332 - -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 -# Enthalpy of formation: -1680.36 kJ/mol + -delta_H -360.26 kJ/mol # Calculated enthalpy of reaction Pu2O3 +# Enthalpy of formation: -1680.36 kJ/mol -analytic -8.7831e+1 -1.9784e-2 2.0832e+4 2.9096e+1 3.2509e+2 # -Range: 0-300 PuF3 PuF3 = Pu+3 + 3 F- log_k -10.1872 - -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 -# Enthalpy of formation: -1551.33 kJ/mol + -delta_H -46.2608 kJ/mol # Calculated enthalpy of reaction PuF3 +# Enthalpy of formation: -1551.33 kJ/mol -analytic -3.1104e+2 -1.0854e-1 8.7435e+3 1.2279e+2 1.3653e+2 # -Range: 0-300 PuF4 PuF4 = Pu+4 + 4 F- log_k -13.2091 - -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 -# Enthalpy of formation: -1777.24 kJ/mol + -delta_H -100.039 kJ/mol # Calculated enthalpy of reaction PuF4 +# Enthalpy of formation: -1777.24 kJ/mol -analytic -4.3072e+2 -1.45e-1 1.4076e+4 1.6709e+2 2.1977e+2 # -Range: 0-300 PuO2 PuO2 + 4 H+ = Pu+4 + 2 H2O log_k -7.3646 - -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 -# Enthalpy of formation: -1055.69 kJ/mol + -delta_H -51.8827 kJ/mol # Calculated enthalpy of reaction PuO2 +# Enthalpy of formation: -1055.69 kJ/mol -analytic -7.1933e+1 -1.1841e-2 4.4494e+3 2.1491e+1 6.945e+1 # -Range: 0-300 PuO2(OH)2 PuO2(OH)2 + 2 H+ = PuO2+2 + 2 H2O log_k 3.5499 - -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 -# Enthalpy of formation: -1357.52 kJ/mol + -delta_H -35.7307 kJ/mol # Calculated enthalpy of reaction PuO2(OH)2 +# Enthalpy of formation: -1357.52 kJ/mol -analytic -2.6536e+1 -1.6542e-3 2.8262e+3 8.5277e+0 4.4108e+1 # -Range: 0-300 PuO2HPO4 PuO2HPO4 = HPO4-2 + PuO2+2 log_k -12.6074 - -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 -# Enthalpy of formation: -2103.55 kJ/mol + -delta_H -10.108 kJ/mol # Calculated enthalpy of reaction PuO2HPO4 +# Enthalpy of formation: -2103.55 kJ/mol -analytic -1.6296e+2 -6.6166e-2 3.0557e+3 6.4577e+1 4.7729e+1 # -Range: 0-300 PuO2OH(am) PuO2OH + H+ = H2O + PuO2+ log_k 5.4628 - -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) -# Enthalpy of formation: -1157.53 kJ/mol + -delta_H -42.4933 kJ/mol # Calculated enthalpy of reaction PuO2OH(am) +# Enthalpy of formation: -1157.53 kJ/mol -analytic -3.1316e+0 6.7573e-3 2.6884e+3 -9.8622e-1 4.1951e+1 # -Range: 0-300 Pyrite FeS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Fe+2 + 1.75 HS- log_k -24.6534 - -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite -# Enthalpy of formation: -41 kcal/mol + -delta_H 109.535 kJ/mol # Calculated enthalpy of reaction Pyrite +# Enthalpy of formation: -41 kcal/mol -analytic -2.4195e+2 -8.7948e-2 -6.2911e+2 9.9248e+1 -9.7454e+0 # -Range: 0-300 Pyrolusite MnO2 = 0.5 Mn+2 + 0.5 MnO4-2 log_k -17.6439 - -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite -# Enthalpy of formation: -520.031 kJ/mol + -delta_H 83.3804 kJ/mol # Calculated enthalpy of reaction Pyrolusite +# Enthalpy of formation: -520.031 kJ/mol -analytic -1.1541e+2 -4.1665e-2 -1.896e+3 4.7094e+1 -2.9551e+1 # -Range: 0-300 Pyromorphite Pb5(PO4)3Cl + 3 H+ = Cl- + 3 HPO4-2 + 5 Pb+2 log_k -47.8954 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite +# Enthalpy of formation: 0 kcal/mol Pyromorphite-OH Pb5(OH)(PO4)3 + 4 H+ = H2O + 3 HPO4-2 + 5 Pb+2 log_k -26.2653 - -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Pyromorphite-OH +# Enthalpy of formation: 0 kcal/mol Pyrophyllite Al2Si4O10(OH)2 + 6 H+ = 2 Al+3 + 4 H2O + 4 SiO2 log_k 0.4397 - -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite -# Enthalpy of formation: -1345.31 kcal/mol + -delta_H -102.161 kJ/mol # Calculated enthalpy of reaction Pyrophyllite +# Enthalpy of formation: -1345.31 kcal/mol -analytic 1.1066e+1 1.2707e-2 1.6417e+4 -1.9596e+1 -1.8791e+6 # -Range: 0-300 Pyrrhotite FeS + H+ = Fe+2 + HS- log_k -3.7193 - -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite -# Enthalpy of formation: -24 kcal/mol + -delta_H -7.9496 kJ/mol # Calculated enthalpy of reaction Pyrrhotite +# Enthalpy of formation: -24 kcal/mol -analytic -1.5785e+2 -5.2258e-2 3.9711e+3 6.3195e+1 6.2012e+1 # -Range: 0-300 Quartz SiO2 = SiO2 log_k -3.9993 - -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz -# Enthalpy of formation: -217.65 kcal/mol + -delta_H 32.949 kJ/mol # Calculated enthalpy of reaction Quartz +# Enthalpy of formation: -217.65 kcal/mol -analytic 7.7698e-2 1.0612e-2 3.4651e+3 -4.3551e+0 -7.2138e+5 # -Range: 0-300 Ra Ra + 2 H+ + 0.5 O2 = H2O + Ra+2 log_k 141.3711 - -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra -# Enthalpy of formation: 0 kJ/mol + -delta_H -807.374 kJ/mol # Calculated enthalpy of reaction Ra +# Enthalpy of formation: 0 kJ/mol -analytic 4.9867e+1 5.9412e-3 4.0293e+4 -1.8356e+1 6.8421e+2 # -Range: 0-200 Ra(NO3)2 Ra(NO3)2 = Ra+2 + 2 NO3- log_k -2.2419 - -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 -# Enthalpy of formation: -991.706 kJ/mol + -delta_H 50.4817 kJ/mol # Calculated enthalpy of reaction Ra(NO3)2 +# Enthalpy of formation: -991.706 kJ/mol -analytic 2.2001e+1 -9.5263e-3 -3.9389e+3 -3.3143e+0 -6.6896e+1 # -Range: 0-200 RaCl2:2H2O RaCl2:2H2O = Ra+2 + 2 Cl- + 2 H2O log_k -0.7647 - -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O -# Enthalpy of formation: -1466.07 kJ/mol + -delta_H 32.6266 kJ/mol # Calculated enthalpy of reaction RaCl2:2H2O +# Enthalpy of formation: -1466.07 kJ/mol -analytic -2.5033e+1 -1.8918e-2 -1.5713e+3 1.4213e+1 -2.6673e+1 # -Range: 0-200 RaSO4 RaSO4 = Ra+2 + SO4-2 log_k -10.4499 - -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 -# Enthalpy of formation: -1477.51 kJ/mol + -delta_H 40.309 kJ/mol # Calculated enthalpy of reaction RaSO4 +# Enthalpy of formation: -1477.51 kJ/mol -analytic 4.8025e+1 -1.1376e-2 -5.1347e+3 -1.5306e+1 -8.7211e+1 # -Range: 0-200 Rankinite Ca3Si2O7 + 6 H+ = 2 SiO2 + 3 Ca+2 + 3 H2O log_k 51.9078 - -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite -# Enthalpy of formation: -941.7 kcal/mol + -delta_H -302.089 kJ/mol # Calculated enthalpy of reaction Rankinite +# Enthalpy of formation: -941.7 kcal/mol -analytic -9.6393e+1 -1.6592e-2 2.4832e+4 3.2541e+1 -9.463e+5 # -Range: 0-300 Rb Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+ log_k 71.1987 - -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb -# Enthalpy of formation: 0 kJ/mol + -delta_H -391.009 kJ/mol # Calculated enthalpy of reaction Rb +# Enthalpy of formation: 0 kJ/mol -analytic -2.1179e+1 -8.7978e-3 2.0934e+4 1.0011e+1 3.2667e+2 # -Range: 0-300 Rb2UO4 Rb2UO4 + 4 H+ = UO2+2 + 2 H2O + 2 Rb+ log_k 34.0089 - -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 -# Enthalpy of formation: -1922.7 kJ/mol + -delta_H -170.224 kJ/mol # Calculated enthalpy of reaction Rb2UO4 +# Enthalpy of formation: -1922.7 kJ/mol -analytic -3.8205e+1 3.1862e-3 1.0973e+4 1.3925e+1 1.8636e+2 # -Range: 0-200 Re Re + 1.75 O2 + 0.5 H2O = H+ + ReO4- log_k 105.9749 - -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re -# Enthalpy of formation: 0 kJ/mol + -delta_H -623.276 kJ/mol # Calculated enthalpy of reaction Re +# Enthalpy of formation: 0 kJ/mol -analytic 1.4535e+1 -2.9877e-2 2.991e+4 0e+0 0e+0 # -Range: 0-300 Realgar AsS + 2 H2O = 0.5 S2O4-2 + AsH3 + H+ log_k -60.2768 - -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar -# Enthalpy of formation: -71.406 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Realgar +# Enthalpy of formation: -71.406 kJ/mol Rhodochrosite MnCO3 + H+ = HCO3- + Mn+2 log_k -0.1928 - -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite -# Enthalpy of formation: -212.521 kcal/mol + -delta_H -21.3426 kJ/mol # Calculated enthalpy of reaction Rhodochrosite +# Enthalpy of formation: -212.521 kcal/mol -analytic -1.6195e+2 -4.9344e-2 5.0937e+3 6.4402e+1 7.9531e+1 # -Range: 0-300 Rhodonite MnSiO3 + 2 H+ = H2O + Mn+2 + SiO2 log_k 9.7301 - -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite -# Enthalpy of formation: -1319.42 kJ/mol + -delta_H -64.7121 kJ/mol # Calculated enthalpy of reaction Rhodonite +# Enthalpy of formation: -1319.42 kJ/mol -analytic 2.0585e+1 4.9941e-3 4.5816e+3 -9.8212e+0 -3.0658e+5 # -Range: 0-300 Ripidolite-14A Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O log_k 60.9638 - -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A -# Enthalpy of formation: -1947.87 kcal/mol + -delta_H -572.472 kJ/mol # Calculated enthalpy of reaction Ripidolite-14A +# Enthalpy of formation: -1947.87 kcal/mol -analytic -1.8376e+2 -6.1934e-2 3.2458e+4 6.229e+1 5.0653e+2 # -Range: 0-300 Ripidolite-7A Mg3Fe2Al2Si3O10(OH)8 + 16 H+ = 2 Al+3 + 2 Fe+2 + 3 Mg+2 + 3 SiO2 + 12 H2O log_k 64.3371 - -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A -# Enthalpy of formation: -1944.56 kcal/mol + -delta_H -586.325 kJ/mol # Calculated enthalpy of reaction Ripidolite-7A +# Enthalpy of formation: -1944.56 kcal/mol -analytic -1.9557e+2 -6.3779e-2 3.3634e+4 6.7057e+1 5.2489e+2 # -Range: 0-300 Romarchite SnO + 2 H+ = H2O + Sn+2 log_k 1.3625 - -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite -# Enthalpy of formation: -68.34 kcal/mol + -delta_H -8.69017 kJ/mol # Calculated enthalpy of reaction Romarchite +# Enthalpy of formation: -68.34 kcal/mol -analytic -6.3187e+1 -1.5821e-2 2.2786e+3 2.49e+1 3.5574e+1 # -Range: 0-300 Ru Ru + 2 H+ + 0.5 O2 = H2O + Ru+2 log_k 16.6701 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru -# Enthalpy of formation: 0 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru +# Enthalpy of formation: 0 kJ/mol Ru(OH)3:H2O(am) Ru(OH)3:H2O + 3 H+ = Ru+3 + 4 H2O log_k 1.6338 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ru(OH)3:H2O(am) +# Enthalpy of formation: 0 kcal/mol RuBr3 RuBr3 = Ru+3 + 3 Br- log_k 3.1479 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 -# Enthalpy of formation: -147.76 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuBr3 +# Enthalpy of formation: -147.76 kJ/mol RuCl3 RuCl3 = Ru+3 + 3 Cl- log_k 10.8215 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 -# Enthalpy of formation: -221.291 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3 +# Enthalpy of formation: -221.291 kJ/mol RuI3 RuI3 = Ru+3 + 3 I- log_k -12.4614 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 -# Enthalpy of formation: -58.425 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuI3 +# Enthalpy of formation: -58.425 kJ/mol RuO2 RuO2 + 2 H+ = Ru(OH)2+2 log_k -5.4835 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 -# Enthalpy of formation: -307.233 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2 +# Enthalpy of formation: -307.233 kJ/mol RuO2:2H2O(am) RuO2:2H2O + 2 H+ = Ru(OH)2+2 + 2 H2O log_k 0.9045 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol RuO4 RuO4 = RuO4 log_k -0.9636 - -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 -# Enthalpy of formation: -244.447 kJ/mol + -delta_H 6.305 kJ/mol # Calculated enthalpy of reaction RuO4 +# Enthalpy of formation: -244.447 kJ/mol RuSe2 RuSe2 + 2 H2O = Ru(OH)2+2 + 2 H+ + 2 Se-2 log_k -113.7236 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 -# Enthalpy of formation: -146.274 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuSe2 +# Enthalpy of formation: -146.274 kJ/mol Rutherfordine UO2CO3 + H+ = HCO3- + UO2+2 log_k -4.1064 - -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine -# Enthalpy of formation: -1689.53 kJ/mol + -delta_H -19.4032 kJ/mol # Calculated enthalpy of reaction Rutherfordine +# Enthalpy of formation: -1689.53 kJ/mol -analytic -8.8224e+1 -3.1434e-2 2.6675e+3 3.4161e+1 4.165e+1 # -Range: 0-300 Rutile TiO2 + 2 H2O = Ti(OH)4 log_k -9.6452 - -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile -# Enthalpy of formation: -226.107 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Rutile +# Enthalpy of formation: -226.107 kcal/mol S S + H2O = 0.5 O2 + H+ + HS- log_k -45.098 - -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S -# Enthalpy of formation: 0 kJ/mol + -delta_H 263.663 kJ/mol # Calculated enthalpy of reaction S +# Enthalpy of formation: 0 kJ/mol -analytic -8.8928e+1 -2.8454e-2 -1.1516e+4 3.6747e+1 -1.7966e+2 # -Range: 0-300 Safflorite CoAs2 + 2 H2O + H+ + 0.5 O2 = AsH3 + Co+2 + H2AsO3- log_k -3.6419 - -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite -# Enthalpy of formation: -23.087 kcal/mol + -delta_H -52.7226 kJ/mol # Calculated enthalpy of reaction Safflorite +# Enthalpy of formation: -23.087 kcal/mol Saleeite Mg(UO2)2(PO4)2 + 2 H+ = Mg+2 + 2 HPO4-2 + 2 UO2+2 log_k -19.4575 - -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite -# Enthalpy of formation: -1189.61 kcal/mol + -delta_H -110.816 kJ/mol # Calculated enthalpy of reaction Saleeite +# Enthalpy of formation: -1189.61 kcal/mol -analytic -6.0028e+1 -4.4391e-2 3.9168e+3 1.6428e+1 6.6533e+1 # -Range: 0-200 Sanbornite BaSi2O5 + 2 H+ = Ba+2 + H2O + 2 SiO2 log_k 9.4753 - -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite -# Enthalpy of formation: -2547.8 kJ/mol + -delta_H -31.0845 kJ/mol # Calculated enthalpy of reaction Sanbornite +# Enthalpy of formation: -2547.8 kJ/mol -analytic -2.5381e+1 1.2999e-2 1.233e+4 2.1053e+0 -1.3913e+6 # -Range: 0-300 Sanidine_high KAlSi3O8 + 4 H+ = Al+3 + K+ + 2 H2O + 3 SiO2 log_k 0.9239 - -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high -# Enthalpy of formation: -946.538 kcal/mol + -delta_H -35.0284 kJ/mol # Calculated enthalpy of reaction Sanidine_high +# Enthalpy of formation: -946.538 kcal/mol -analytic -3.4889e+0 1.4495e-2 1.2856e+4 -9.8978e+0 -1.6572e+6 # -Range: 0-300 Saponite-Ca Ca.165Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.165 Ca+2 + 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 26.29 - -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca -# Enthalpy of formation: -1436.51 kcal/mol + -delta_H -207.971 kJ/mol # Calculated enthalpy of reaction Saponite-Ca +# Enthalpy of formation: -1436.51 kcal/mol -analytic -4.6904e+1 6.2555e-3 2.2572e+4 5.3198e+0 -1.5725e+6 # -Range: 0-300 Saponite-Cs Cs.33Si3.67Al.33Mg3O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Cs+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 25.8528 - -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs -# Enthalpy of formation: -1438.44 kcal/mol + -delta_H -195.407 kJ/mol # Calculated enthalpy of reaction Saponite-Cs +# Enthalpy of formation: -1438.44 kcal/mol -analytic -7.7732e+1 -3.6418e-5 2.3346e+4 1.7578e+1 -1.6319e+6 # -Range: 0-300 Saponite-H H.33Mg3Al.33Si3.67O10(OH)2 + 6.99 H+ = 0.33 Al+3 + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 25.3321 - -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H -# Enthalpy of formation: -1416.94 kcal/mol + -delta_H -200.235 kJ/mol # Calculated enthalpy of reaction Saponite-H +# Enthalpy of formation: -1416.94 kcal/mol -analytic -3.9828e+1 8.9566e-3 2.2165e+4 2.3941e+0 -1.5933e+6 # -Range: 0-300 Saponite-K K.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 K+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 26.0075 - -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K -# Enthalpy of formation: -1437.74 kcal/mol + -delta_H -196.402 kJ/mol # Calculated enthalpy of reaction Saponite-K +# Enthalpy of formation: -1437.74 kcal/mol -analytic 3.2113e+1 1.8392e-2 1.7918e+4 -2.2874e+1 -1.3542e+6 # -Range: 0-300 Saponite-Mg Mg3.165Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 3.165 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 26.2523 - -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg -# Enthalpy of formation: -1432.79 kcal/mol + -delta_H -210.822 kJ/mol # Calculated enthalpy of reaction Saponite-Mg +# Enthalpy of formation: -1432.79 kcal/mol -analytic 9.8888e+0 1.432e-2 1.9418e+4 -1.5259e+1 -1.3716e+6 # -Range: 0-300 Saponite-Na Na.33Mg3Al.33Si3.67O10(OH)2 + 7.32 H+ = 0.33 Al+3 + 0.33 Na+ + 3 Mg+2 + 3.67 SiO2 + 4.66 H2O log_k 26.3459 - -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na -# Enthalpy of formation: -1435.61 kcal/mol + -delta_H -201.401 kJ/mol # Calculated enthalpy of reaction Saponite-Na +# Enthalpy of formation: -1435.61 kcal/mol -analytic -6.7611e+1 4.7327e-3 2.3586e+4 1.2868e+1 -1.6493e+6 # -Range: 0-300 Sb Sb + 1.5 H2O + 0.75 O2 = Sb(OH)3 log_k 52.7918 - -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb -# Enthalpy of formation: 0 kJ/mol + -delta_H -335.931 kJ/mol # Calculated enthalpy of reaction Sb +# Enthalpy of formation: 0 kJ/mol Sb(OH)3 Sb(OH)3 = Sb(OH)3 log_k -7.0953 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb(OH)3 +# Enthalpy of formation: 0 kcal/mol Sb2O3 Sb2O3 + 3 H2O = 2 Sb(OH)3 log_k -8.96 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sb2O3 +# Enthalpy of formation: 0 kcal/mol -analytic 2.3982e+0 -7.6326e-5 -3.3787e+3 0e+0 0e+0 # -Range: 0-300 Sb2O4 Sb2O4 + 3 H2O = 0.5 O2 + 2 Sb(OH)3 log_k -39.6139 - -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 -# Enthalpy of formation: -907.251 kJ/mol + -delta_H 211.121 kJ/mol # Calculated enthalpy of reaction Sb2O4 +# Enthalpy of formation: -907.251 kJ/mol Sb2O5 Sb2O5 + 3 H2O = O2 + 2 Sb(OH)3 log_k -46.932 - -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 -# Enthalpy of formation: -971.96 kJ/mol + -delta_H 269.763 kJ/mol # Calculated enthalpy of reaction Sb2O5 +# Enthalpy of formation: -971.96 kJ/mol Sb4O6(cubic) Sb4O6 + 6 H2O = 4 Sb(OH)3 log_k -19.6896 - -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) -# Enthalpy of formation: -1440.02 kJ/mol + -delta_H 59.898 kJ/mol # Calculated enthalpy of reaction Sb4O6(cubic) +# Enthalpy of formation: -1440.02 kJ/mol Sb4O6(orthorhombic) Sb4O6 + 6 H2O = 4 Sb(OH)3 log_k -17.0442 - -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) -# Enthalpy of formation: -1417.44 kJ/mol + -delta_H 37.314 kJ/mol # Calculated enthalpy of reaction Sb4O6(orthorhombic) +# Enthalpy of formation: -1417.44 kJ/mol SbBr3 SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ log_k 1.0554 - -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 -# Enthalpy of formation: -259.197 kJ/mol + -delta_H -21.5871 kJ/mol # Calculated enthalpy of reaction SbBr3 +# Enthalpy of formation: -259.197 kJ/mol SbCl3 SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ log_k 0.5878 - -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 -# Enthalpy of formation: -382.12 kJ/mol + -delta_H -35.393 kJ/mol # Calculated enthalpy of reaction SbCl3 +# Enthalpy of formation: -382.12 kJ/mol Sc Sc + 3 H+ + 0.75 O2 = Sc+3 + 1.5 H2O log_k 167.27 - -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc -# Enthalpy of formation: 0 kJ/mol + -delta_H -1033.87 kJ/mol # Calculated enthalpy of reaction Sc +# Enthalpy of formation: 0 kJ/mol -analytic -6.6922e+1 -2.915e-2 5.4559e+4 2.4189e+1 8.5137e+2 # -Range: 0-300 Scacchite MnCl2 = Mn+2 + 2 Cl- log_k 8.7785 - -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite -# Enthalpy of formation: -481.302 kJ/mol + -delta_H -73.4546 kJ/mol # Calculated enthalpy of reaction Scacchite +# Enthalpy of formation: -481.302 kJ/mol -analytic -2.3476e+2 -8.2437e-2 9.0088e+3 9.6128e+1 1.4064e+2 # -Range: 0-300 Schoepite UO3:2H2O + 2 H+ = UO2+2 + 3 H2O log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite -# Enthalpy of formation: -1826.1 kJ/mol + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction Schoepite +# Enthalpy of formation: -1826.1 kJ/mol -analytic 1.3645e+1 1.0884e-2 2.5412e+3 -8.3167e+0 3.9649e+1 # -Range: 0-300 Schoepite-dehy(.393) UO3:.393H2O + 2 H+ = UO2+2 + 1.393 H2O log_k 6.7243 - -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) -# Enthalpy of formation: -1347.9 kJ/mol + -delta_H -69.2728 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.393) +# Enthalpy of formation: -1347.9 kJ/mol -analytic -5.6487e+1 -3.0358e-3 5.7044e+3 1.8179e+1 9.6887e+1 # -Range: 0-200 Schoepite-dehy(.648) UO3:.648H2O + 2 H+ = UO2+2 + 1.648 H2O log_k 6.2063 - -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) -# Enthalpy of formation: -1424.6 kJ/mol + -delta_H -65.4616 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.648) +# Enthalpy of formation: -1424.6 kJ/mol -analytic -6.301e+1 -3.0276e-3 5.8033e+3 2.0471e+1 9.8569e+1 # -Range: 0-200 Schoepite-dehy(.85) UO3:.85H2O + 2 H+ = UO2+2 + 1.85 H2O log_k 5.097 - -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) -# Enthalpy of formation: -1491.4 kJ/mol + -delta_H -56.4009 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.85) +# Enthalpy of formation: -1491.4 kJ/mol -analytic -6.7912e+1 -3.042e-3 5.569e+3 2.2323e+1 9.4593e+1 # -Range: 0-200 Schoepite-dehy(.9) UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) -# Enthalpy of formation: -1506.3 kJ/mol + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(.9) +# Enthalpy of formation: -1506.3 kJ/mol -analytic -1.5998e+1 -2.0144e-3 3.291e+3 4.2751e+0 5.1358e+1 # -Range: 0-300 Schoepite-dehy(1.0) UO3:H2O + 2 H+ = UO2+2 + 2 H2O log_k 5.1031 - -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) -# Enthalpy of formation: -1533.2 kJ/mol + -delta_H -57.4767 kJ/mol # Calculated enthalpy of reaction Schoepite-dehy(1.0) +# Enthalpy of formation: -1533.2 kJ/mol -analytic -7.208e+1 -3.0503e-3 5.8024e+3 2.3695e+1 9.8557e+1 # -Range: 0-200 Scolecite CaAl2Si3O10:3H2O + 8 H+ = Ca+2 + 2 Al+3 + 3 SiO2 + 7 H2O log_k 15.8767 - -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite -# Enthalpy of formation: -6048.92 kJ/mol + -delta_H -204.93 kJ/mol # Calculated enthalpy of reaction Scolecite +# Enthalpy of formation: -6048.92 kJ/mol -analytic 5.0656e+1 -3.1485e-3 1.0574e+4 -2.5663e+1 -5.2769e+5 # -Range: 0-300 Se Se + H2O + O2 = SeO3-2 + 2 H+ log_k 26.1436 - -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se -# Enthalpy of formation: 0 kJ/mol + -delta_H -211.221 kJ/mol # Calculated enthalpy of reaction Se +# Enthalpy of formation: 0 kJ/mol -analytic -9.5144e+1 -6.5681e-2 1.0736e+4 4.2358e+1 1.6755e+2 # -Range: 0-300 Se2O5 Se2O5 + 2 H2O = SeO3-2 + SeO4-2 + 4 H+ log_k 9.5047 - -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 -# Enthalpy of formation: -98.8 kcal/mol + -delta_H -123.286 kJ/mol # Calculated enthalpy of reaction Se2O5 +# Enthalpy of formation: -98.8 kcal/mol -analytic 1.1013e+2 -2.4491e-2 -5.6147e+2 -3.696e+1 -9.5719e+0 # -Range: 0-200 SeCl4 SeCl4 + 3 H2O = SeO3-2 + 4 Cl- + 6 H+ log_k 14.4361 - -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 -# Enthalpy of formation: -45.1 kcal/mol + -delta_H -131.298 kJ/mol # Calculated enthalpy of reaction SeCl4 +# Enthalpy of formation: -45.1 kcal/mol -analytic -4.0215e+2 -1.8323e-1 1.3074e+4 1.7267e+2 2.0413e+2 # -Range: 0-300 SeO3 SeO3 + H2O = SeO4-2 + 2 H+ log_k 19.2015 - -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 -# Enthalpy of formation: -40.7 kcal/mol + -delta_H -143.022 kJ/mol # Calculated enthalpy of reaction SeO3 +# Enthalpy of formation: -40.7 kcal/mol -analytic -1.4199e+2 -6.4398e-2 9.5505e+3 5.9941e+1 1.4907e+2 # -Range: 0-300 Sellaite MgF2 = Mg+2 + 2 F- log_k -9.3843 - -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite -# Enthalpy of formation: -1124.2 kJ/mol + -delta_H -12.4547 kJ/mol # Calculated enthalpy of reaction Sellaite +# Enthalpy of formation: -1124.2 kJ/mol -analytic -2.6901e+2 -8.5487e-2 6.8237e+3 1.0595e+2 1.0656e+2 # -Range: 0-300 Sepiolite Mg4Si6O15(OH)2:6H2O + 8 H+ = 4 Mg+2 + 6 SiO2 + 11 H2O log_k 30.4439 - -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite -# Enthalpy of formation: -2418 kcal/mol + -delta_H -157.339 kJ/mol # Calculated enthalpy of reaction Sepiolite +# Enthalpy of formation: -2418 kcal/mol -analytic 1.869e+1 4.7544e-2 2.6765e+4 -2.5301e+1 -2.6498e+6 # -Range: 0-300 Shcherbinaite V2O5 + 2 H+ = H2O + 2 VO2+ log_k -1.452 - -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite -# Enthalpy of formation: -1550.6 kJ/mol + -delta_H -34.7917 kJ/mol # Calculated enthalpy of reaction Shcherbinaite +# Enthalpy of formation: -1550.6 kJ/mol -analytic -1.4791e+2 -2.2464e-2 6.6865e+3 5.2832e+1 1.0438e+2 # -Range: 0-300 Si Si + O2 = SiO2 log_k 148.9059 - -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si -# Enthalpy of formation: 0 kJ/mol + -delta_H -865.565 kJ/mol # Calculated enthalpy of reaction Si +# Enthalpy of formation: 0 kJ/mol -analytic -5.7245e+2 -7.6302e-2 8.3516e+4 2.0045e+2 -2.8494e+6 # -Range: 0-300 SiO2(am) SiO2 = SiO2 log_k -2.7136 - -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) -# Enthalpy of formation: -214.568 kcal/mol + -delta_H 20.0539 kJ/mol # Calculated enthalpy of reaction SiO2(am) +# Enthalpy of formation: -214.568 kcal/mol -analytic 1.2109e+0 7.0767e-3 2.3634e+3 -3.4449e+0 -4.8591e+5 # -Range: 0-300 Siderite FeCO3 + H+ = Fe+2 + HCO3- log_k -0.192 - -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite -# Enthalpy of formation: -179.173 kcal/mol + -delta_H -32.5306 kJ/mol # Calculated enthalpy of reaction Siderite +# Enthalpy of formation: -179.173 kcal/mol -analytic -1.599e+2 -4.9361e-2 5.4947e+3 6.3032e+1 8.5787e+1 # -Range: 0-300 Sillimanite Al2SiO5 + 6 H+ = SiO2 + 2 Al+3 + 3 H2O log_k 16.308 - -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite -# Enthalpy of formation: -615.099 kcal/mol + -delta_H -238.442 kJ/mol # Calculated enthalpy of reaction Sillimanite +# Enthalpy of formation: -615.099 kcal/mol -analytic -7.161e+1 -3.2196e-2 1.2493e+4 2.2449e+1 1.9496e+2 # -Range: 0-300 Sklodowskite Mg(H3O)2(UO2)2(SiO4)2:4H2O + 6 H+ = Mg+2 + 2 SiO2 + 2 UO2+2 + 10 H2O log_k 13.7915 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sklodowskite +# Enthalpy of formation: 0 kcal/mol Sm Sm + 2 H+ + 0.5 O2 = H2O + Sm+2 log_k 133.1614 - -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm -# Enthalpy of formation: 0 kJ/mol + -delta_H -783.944 kJ/mol # Calculated enthalpy of reaction Sm +# Enthalpy of formation: 0 kJ/mol -analytic -7.1599e+1 -2.0083e-2 4.2693e+4 2.7291e+1 6.6621e+2 # -Range: 0-300 Sm(OH)3 Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O log_k 16.4852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3 +# Enthalpy of formation: 0 kcal/mol Sm(OH)3(am) Sm(OH)3 + 3 H+ = Sm+3 + 3 H2O log_k 18.5852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Sm2(CO3)3 Sm2(CO3)3 + 3 H+ = 2 Sm+3 + 3 HCO3- log_k -3.5136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Sm2(SO4)3 Sm2(SO4)3 = 2 Sm+3 + 3 SO4-2 log_k -9.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2(SO4)3 +# Enthalpy of formation: 0 kcal/mol Sm2O3 Sm2O3 + 6 H+ = 2 Sm+3 + 3 H2O log_k 42.9 - -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Sm2O3 +# Enthalpy of formation: 0 kcal/mol SmF3:.5H2O SmF3:.5H2O = 0.5 H2O + Sm+3 + 3 F- log_k -17.5 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol SmPO4:10H2O SmPO4:10H2O + H+ = HPO4-2 + Sm+3 + 10 H2O log_k -12.1782 - -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Smectite-high-Fe-Mg # Ca.025Na.1K.2Fe++.5Fe+++.2Mg1.15Al1.25Si3.5H2O12 +8.0000 H+ = + 0.0250 Ca++ + 0.1000 Na+ + 0.2000 Fe+++ + 0.2000 K+ + 0.5000 Fe++ + 1.1500 Mg++ + 1.2500 Al+++ + 3.5000 SiO2 + 5.0000 H2O Ca.025Na.1K.2Fe.5Fe.2Mg1.15Al1.25Si3.5H2O12 + 8 H+ = 0.025 Ca+2 + 0.1 Na+ + 0.2 Fe+3 + 0.2 K+ + 0.5 Fe+2 + 1.15 Mg+2 + 1.25 Al+3 + 3.5 SiO2 + 5 H2O log_k 17.42 - -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg -# Enthalpy of formation: -1351.39 kcal/mol + -delta_H -199.841 kJ/mol # Calculated enthalpy of reaction Smectite-high-Fe-Mg +# Enthalpy of formation: -1351.39 kcal/mol -analytic -9.6102e+0 1.2551e-3 1.8157e+4 -7.9862e+0 -1.3005e+6 # -Range: 0-300 @@ -15637,1456 +15637,1456 @@ Smectite-low-Fe-Mg # Ca.02Na.15K.2Fe++.29Fe+++.16Mg.9Al1.25Si3.75H2O1 +7.0000 H+ = + 0.0200 Ca++ + 0.1500 Na+ + 0.1600 Fe+++ + 0.2000 K+ + 0.2900 Fe++ + 0.9000 Mg++ + 1.2500 Al+++ + 3.7500 SiO2 + 4.5000 H2O Ca.02Na.15K.2Fe.29Fe.16Mg.9Al1.25Si3.75H2O12 + 7 H+ = 0.02 Ca+2 + 0.15 Na+ + 0.16 Fe+3 + 0.2 K+ + 0.29 Fe+2 + 0.9 Mg+2 + 1.25 Al+3 + 3.75 SiO2 + 4.5 H2O log_k 11.0405 - -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg -# Enthalpy of formation: -1352.12 kcal/mol + -delta_H -144.774 kJ/mol # Calculated enthalpy of reaction Smectite-low-Fe-Mg +# Enthalpy of formation: -1352.12 kcal/mol -analytic -1.7003e+1 6.9848e-3 1.8359e+4 -6.8896e+0 -1.6637e+6 # -Range: 0-300 Smithsonite ZnCO3 + H+ = HCO3- + Zn+2 log_k 0.4633 - -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite -# Enthalpy of formation: -194.26 kcal/mol + -delta_H -30.5348 kJ/mol # Calculated enthalpy of reaction Smithsonite +# Enthalpy of formation: -194.26 kcal/mol -analytic -1.6452e+2 -5.0231e-2 5.5925e+3 6.5139e+1 8.7314e+1 # -Range: 0-300 Sn Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 log_k 47.8615 - -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn -# Enthalpy of formation: 0 kcal/mol + -delta_H -288.558 kJ/mol # Calculated enthalpy of reaction Sn +# Enthalpy of formation: 0 kcal/mol -analytic -1.3075e+2 -3.3807e-2 1.9548e+4 5.0382e+1 -1.3868e+5 # -Range: 0-300 Sn(OH)2 Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O log_k 1.84 - -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 -# Enthalpy of formation: -560.774 kJ/mol + -delta_H -19.6891 kJ/mol # Calculated enthalpy of reaction Sn(OH)2 +# Enthalpy of formation: -560.774 kJ/mol -analytic -6.1677e+1 -5.3258e-3 3.3656e+3 2.1748e+1 5.7174e+1 # -Range: 0-200 Sn(SO4)2 Sn(SO4)2 = Sn+4 + 2 SO4-2 log_k 16.0365 - -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 -# Enthalpy of formation: -389.4 kcal/mol + -delta_H -159.707 kJ/mol # Calculated enthalpy of reaction Sn(SO4)2 +# Enthalpy of formation: -389.4 kcal/mol -analytic 1.7787e+1 -5.1758e-2 3.7671e+3 4.1861e-1 6.3965e+1 # -Range: 0-200 Sn3S4 Sn3S4 + 4 H+ = Sn+4 + 2 Sn+2 + 4 HS- log_k -61.979 - -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 -# Enthalpy of formation: -88.5 kcal/mol + -delta_H 318.524 kJ/mol # Calculated enthalpy of reaction Sn3S4 +# Enthalpy of formation: -88.5 kcal/mol -analytic -8.1325e+1 -7.4589e-2 -1.7953e+4 4.1138e+1 -3.0484e+2 # -Range: 0-200 SnBr2 SnBr2 = Sn+2 + 2 Br- log_k -1.4369 - -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 -# Enthalpy of formation: -62.15 kcal/mol + -delta_H 8.24248 kJ/mol # Calculated enthalpy of reaction SnBr2 +# Enthalpy of formation: -62.15 kcal/mol -analytic 2.5384e+1 -1.735e-2 -2.6653e+3 -5.14e+0 -4.5269e+1 # -Range: 0-200 SnBr4 SnBr4 = Sn+4 + 4 Br- log_k 11.1272 - -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 -# Enthalpy of formation: -377.391 kJ/mol + -delta_H -78.3763 kJ/mol # Calculated enthalpy of reaction SnBr4 +# Enthalpy of formation: -377.391 kJ/mol -analytic 1.3516e+1 -5.5193e-2 -8.1888e+1 5.7935e+0 -1.394e+0 # -Range: 0-200 SnCl2 SnCl2 = Sn+2 + 2 Cl- log_k 0.3225 - -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 -# Enthalpy of formation: -79.1 kcal/mol + -delta_H -11.9913 kJ/mol # Calculated enthalpy of reaction SnCl2 +# Enthalpy of formation: -79.1 kcal/mol -analytic 7.9717e+0 -2.1475e-2 -1.1676e+3 1.0749e+0 -1.9829e+1 # -Range: 0-200 SnSO4 SnSO4 = SO4-2 + Sn+2 log_k -23.9293 - -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 -# Enthalpy of formation: -242.5 kcal/mol + -delta_H 96.232 kJ/mol # Calculated enthalpy of reaction SnSO4 +# Enthalpy of formation: -242.5 kcal/mol -analytic 3.0046e+1 -1.4238e-2 -7.5915e+3 -9.8122e+0 -1.2892e+2 # -Range: 0-200 SnSe SnSe = Se-2 + Sn+2 log_k -32.9506 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe -# Enthalpy of formation: -21.2 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe +# Enthalpy of formation: -21.2 kcal/mol -analytic 4.2342e+0 9.5462e-4 -8.0009e+3 -4.2997e+0 -1.3587e+2 # -Range: 0-200 SnSe2 SnSe2 = Sn+4 + 2 Se-2 log_k -66.657 - -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 -# Enthalpy of formation: -29.8 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SnSe2 +# Enthalpy of formation: -29.8 kcal/mol -analytic -3.6819e+1 -2.0966e-2 -1.5197e+4 1.107e+1 -2.5806e+2 # -Range: 0-200 Soddyite (UO2)2SiO4:2H2O + 4 H+ = SiO2 + 2 UO2+2 + 4 H2O log_k 0.392 - -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Soddyite +# Enthalpy of formation: 0 kcal/mol Sphaerocobaltite CoCO3 + H+ = Co+2 + HCO3- log_k -0.2331 - -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite -# Enthalpy of formation: -171.459 kcal/mol + -delta_H -30.7064 kJ/mol # Calculated enthalpy of reaction Sphaerocobaltite +# Enthalpy of formation: -171.459 kcal/mol -analytic -1.5709e+2 -4.8957e-2 5.3158e+3 6.2075e+1 8.2995e+1 # -Range: 0-300 Sphalerite ZnS + H+ = HS- + Zn+2 log_k -11.44 - -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite -# Enthalpy of formation: -49 kcal/mol + -delta_H 35.5222 kJ/mol # Calculated enthalpy of reaction Sphalerite +# Enthalpy of formation: -49 kcal/mol -analytic -1.5497e+2 -4.8953e-2 1.785e+3 6.1472e+1 2.7899e+1 # -Range: 0-300 Spinel Al2MgO4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O log_k 37.6295 - -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel -# Enthalpy of formation: -546.847 kcal/mol + -delta_H -398.108 kJ/mol # Calculated enthalpy of reaction Spinel +# Enthalpy of formation: -546.847 kcal/mol -analytic -3.3895e+2 -8.3595e-2 2.9251e+4 1.226e+2 4.5654e+2 # -Range: 0-300 Spinel-Co Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O log_k -6.4852 - -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co -# Enthalpy of formation: -891 kJ/mol + -delta_H -126.415 kJ/mol # Calculated enthalpy of reaction Spinel-Co +# Enthalpy of formation: -891 kJ/mol -analytic -3.2239e+2 -8.0782e-2 1.4635e+4 1.1755e+2 2.2846e+2 # -Range: 0-300 Spodumene LiAlSi2O6 + 4 H+ = Al+3 + Li+ + 2 H2O + 2 SiO2 log_k 6.9972 - -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene -# Enthalpy of formation: -3054.75 kJ/mol + -delta_H -89.1817 kJ/mol # Calculated enthalpy of reaction Spodumene +# Enthalpy of formation: -3054.75 kJ/mol -analytic -9.8111e+0 2.1191e-3 9.692e+3 -3.0484e+0 -7.8822e+5 # -Range: 0-300 Sr Sr + 2 H+ + 0.5 O2 = H2O + Sr+2 log_k 141.7816 - -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr -# Enthalpy of formation: 0 kJ/mol + -delta_H -830.679 kJ/mol # Calculated enthalpy of reaction Sr +# Enthalpy of formation: 0 kJ/mol -analytic -1.6271e+2 -3.1212e-2 5.152e+4 5.9178e+1 -4.839e+5 # -Range: 0-300 Sr(NO3)2 Sr(NO3)2 = Sr+2 + 2 NO3- log_k 1.1493 - -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 -# Enthalpy of formation: -978.311 kJ/mol + -delta_H 13.7818 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2 +# Enthalpy of formation: -978.311 kJ/mol -analytic 2.8914e+0 -1.2487e-2 -1.4872e+3 2.8124e+0 -2.5256e+1 # -Range: 0-200 Sr(NO3)2:4H2O Sr(NO3)2:4H2O = Sr+2 + 2 NO3- + 4 H2O log_k 0.6976 - -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O -# Enthalpy of formation: -2155.79 kJ/mol + -delta_H 47.9045 kJ/mol # Calculated enthalpy of reaction Sr(NO3)2:4H2O +# Enthalpy of formation: -2155.79 kJ/mol -analytic -8.4518e+1 -9.1155e-3 1.0856e+3 3.4061e+1 1.8464e+1 # -Range: 0-200 Sr(OH)2 Sr(OH)2 + 2 H+ = Sr+2 + 2 H2O log_k 27.5229 - -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 -# Enthalpy of formation: -968.892 kJ/mol + -delta_H -153.692 kJ/mol # Calculated enthalpy of reaction Sr(OH)2 +# Enthalpy of formation: -968.892 kJ/mol -analytic -5.1871e+1 -2.9123e-3 1.0175e+4 1.8643e+1 1.728e+2 # -Range: 0-200 Sr2SiO4 Sr2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Sr+2 log_k 42.8076 - -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 -# Enthalpy of formation: -2306.61 kJ/mol + -delta_H -244.583 kJ/mol # Calculated enthalpy of reaction Sr2SiO4 +# Enthalpy of formation: -2306.61 kJ/mol -analytic 3.0319e+1 2.0204e-3 1.2729e+4 -1.1584e+1 -1.948e+5 # -Range: 0-300 Sr3(AsO4)2 Sr3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Sr+2 log_k 20.6256 - -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 -# Enthalpy of formation: -3319.49 kJ/mol + -delta_H -152.354 kJ/mol # Calculated enthalpy of reaction Sr3(AsO4)2 +# Enthalpy of formation: -3319.49 kJ/mol -analytic -8.4749e+1 -2.9367e-2 9.5849e+3 3.3126e+1 1.6279e+2 # -Range: 0-200 SrBr2 SrBr2 = Sr+2 + 2 Br- log_k 13.1128 - -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 -# Enthalpy of formation: -718.808 kJ/mol + -delta_H -75.106 kJ/mol # Calculated enthalpy of reaction SrBr2 +# Enthalpy of formation: -718.808 kJ/mol -analytic -1.8512e+2 -7.2423e-2 7.6861e+3 7.8401e+1 1.1999e+2 # -Range: 0-300 SrBr2:6H2O SrBr2:6H2O = Sr+2 + 2 Br- + 6 H2O log_k 3.6678 - -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O -# Enthalpy of formation: -2532.31 kJ/mol + -delta_H 23.367 kJ/mol # Calculated enthalpy of reaction SrBr2:6H2O +# Enthalpy of formation: -2532.31 kJ/mol -analytic -2.247e+2 -6.792e-2 4.9432e+3 9.3758e+1 7.72e+1 # -Range: 0-300 SrBr2:H2O SrBr2:H2O = H2O + Sr+2 + 2 Br- log_k 9.6057 - -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O -# Enthalpy of formation: -1032.17 kJ/mol + -delta_H -47.5853 kJ/mol # Calculated enthalpy of reaction SrBr2:H2O +# Enthalpy of formation: -1032.17 kJ/mol -analytic -1.9103e+2 -7.1402e-2 6.6358e+3 8.0673e+1 1.036e+2 # -Range: 0-300 SrCl2 SrCl2 = Sr+2 + 2 Cl- log_k 7.9389 - -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 -# Enthalpy of formation: -829.976 kJ/mol + -delta_H -55.0906 kJ/mol # Calculated enthalpy of reaction SrCl2 +# Enthalpy of formation: -829.976 kJ/mol -analytic -2.0097e+2 -7.6193e-2 7.0396e+3 8.405e+1 1.0991e+2 # -Range: 0-300 SrCl2:2H2O SrCl2:2H2O = Sr+2 + 2 Cl- + 2 H2O log_k 3.3248 - -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O -# Enthalpy of formation: -1439.01 kJ/mol + -delta_H -17.7313 kJ/mol # Calculated enthalpy of reaction SrCl2:2H2O +# Enthalpy of formation: -1439.01 kJ/mol -analytic -2.1551e+2 -7.4349e-2 5.94e+3 8.933e+1 9.2752e+1 # -Range: 0-300 SrCl2:6H2O SrCl2:6H2O = Sr+2 + 2 Cl- + 6 H2O log_k 1.5038 - -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O -# Enthalpy of formation: -2624.79 kJ/mol + -delta_H 24.6964 kJ/mol # Calculated enthalpy of reaction SrCl2:6H2O +# Enthalpy of formation: -2624.79 kJ/mol -analytic -1.3225e+2 -1.826e-2 3.7077e+3 5.1224e+1 6.3008e+1 # -Range: 0-200 SrCl2:H2O SrCl2:H2O = H2O + Sr+2 + 2 Cl- log_k 4.7822 - -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O -# Enthalpy of formation: -1137.68 kJ/mol + -delta_H -33.223 kJ/mol # Calculated enthalpy of reaction SrCl2:H2O +# Enthalpy of formation: -1137.68 kJ/mol -analytic -2.1825e+2 -7.7851e-2 6.5957e+3 9.0555e+1 1.0298e+2 # -Range: 0-300 SrCrO4 SrCrO4 = CrO4-2 + Sr+2 log_k -3.8849 - -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 -# Enthalpy of formation: -341.855 kcal/mol + -delta_H -1.73636 kJ/mol # Calculated enthalpy of reaction SrCrO4 +# Enthalpy of formation: -341.855 kcal/mol -analytic 2.3424e+1 -1.5589e-2 -2.1393e+3 -6.2628e+0 -3.6337e+1 # -Range: 0-200 SrF2 SrF2 = Sr+2 + 2 F- log_k -8.54 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrF2 +# Enthalpy of formation: 0 kcal/mol SrHPO4 SrHPO4 = HPO4-2 + Sr+2 log_k -6.2416 - -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 -# Enthalpy of formation: -1823.19 kJ/mol + -delta_H -19.7942 kJ/mol # Calculated enthalpy of reaction SrHPO4 +# Enthalpy of formation: -1823.19 kJ/mol -analytic 5.4057e+0 -1.8533e-2 -8.2021e+2 -1.3667e+0 -1.393e+1 # -Range: 0-200 SrI2 SrI2 = Sr+2 + 2 I- log_k 19.2678 - -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 -# Enthalpy of formation: -561.494 kJ/mol + -delta_H -103.218 kJ/mol # Calculated enthalpy of reaction SrI2 +# Enthalpy of formation: -561.494 kJ/mol -analytic -1.8168e+2 -7.2083e-2 9.0759e+3 7.7577e+1 1.4167e+2 # -Range: 0-300 SrO SrO + 2 H+ = H2O + Sr+2 log_k 41.8916 - -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO -# Enthalpy of formation: -592.871 kJ/mol + -delta_H -243.875 kJ/mol # Calculated enthalpy of reaction SrO +# Enthalpy of formation: -592.871 kJ/mol -analytic -5.8463e+1 -1.424e-2 1.4417e+4 2.2725e+1 2.2499e+2 # -Range: 0-300 SrS SrS + H+ = HS- + Sr+2 log_k 14.7284 - -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS -# Enthalpy of formation: -473.63 kJ/mol + -delta_H -93.3857 kJ/mol # Calculated enthalpy of reaction SrS +# Enthalpy of formation: -473.63 kJ/mol -analytic -1.3048e+2 -4.4837e-2 7.8429e+3 5.3442e+1 1.2242e+2 # -Range: 0-300 SrSeO4 SrSeO4 = SeO4-2 + Sr+2 log_k -4.4 - -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction SrSeO4 +# Enthalpy of formation: 0 kcal/mol SrSiO3 SrSiO3 + 2 H+ = H2O + SiO2 + Sr+2 log_k 14.8438 - -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 -# Enthalpy of formation: -1634.83 kJ/mol + -delta_H -79.6112 kJ/mol # Calculated enthalpy of reaction SrSiO3 +# Enthalpy of formation: -1634.83 kJ/mol -analytic 2.2592e+1 6.0821e-3 5.9982e+3 -1.0213e+1 -3.9529e+5 # -Range: 0-300 SrUO4(alpha) SrUO4 + 4 H+ = Sr+2 + UO2+2 + 2 H2O log_k 19.165 - -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) -# Enthalpy of formation: -1989.6 kJ/mol + -delta_H -151.984 kJ/mol # Calculated enthalpy of reaction SrUO4(alpha) +# Enthalpy of formation: -1989.6 kJ/mol -analytic -7.4169e+1 -1.6686e-2 9.8721e+3 2.6345e+1 1.5407e+2 # -Range: 0-300 SrZrO3 SrZrO3 + 4 H+ = H2O + Sr+2 + Zr(OH)2+2 log_k -131.4664 - -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 -# Enthalpy of formation: -629.677 kcal/mol + -delta_H 706.983 kJ/mol # Calculated enthalpy of reaction SrZrO3 +# Enthalpy of formation: -629.677 kcal/mol -analytic -5.8512e+1 -9.5738e-3 -3.5254e+4 1.9459e+1 -5.9865e+2 # -Range: 0-200 Starkeyite MgSO4:4H2O = Mg+2 + SO4-2 + 4 H2O log_k -0.9999 - -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Starkeyite +# Enthalpy of formation: 0 kcal/mol Stibnite Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- log_k -53.11 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Stibnite +# Enthalpy of formation: 0 kcal/mol -analytic 2.5223e+1 -5.9186e-2 -2.086e+4 3.6892e+0 -3.2551e+2 # -Range: 0-300 Stilbite Ca1.019Na.136K.006Al2.18Si6.82O18:7.33H2O + 8.72 H+ = 0.006 K+ + 0.136 Na+ + 1.019 Ca+2 + 2.18 Al+3 + 6.82 SiO2 + 11.69 H2O log_k 1.0545 - -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite -# Enthalpy of formation: -11005.7 kJ/mol + -delta_H -83.0019 kJ/mol # Calculated enthalpy of reaction Stilbite +# Enthalpy of formation: -11005.7 kJ/mol -analytic -2.4483e+1 3.0987e-2 2.8013e+4 -1.5802e+1 -3.4491e+6 # -Range: 0-300 Stilleite ZnSe = Se-2 + Zn+2 log_k -23.9693 - -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite -# Enthalpy of formation: -37.97 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Stilleite +# Enthalpy of formation: -37.97 kcal/mol -analytic -6.1948e+1 -1.7004e-2 -2.4498e+3 2.0712e+1 -3.8209e+1 # -Range: 0-300 Strengite FePO4:2H2O + H+ = Fe+3 + HPO4-2 + 2 H2O log_k -11.3429 - -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite -# Enthalpy of formation: -1876.23 kJ/mol + -delta_H -37.107 kJ/mol # Calculated enthalpy of reaction Strengite +# Enthalpy of formation: -1876.23 kJ/mol -analytic -2.7752e+2 -9.4014e-2 7.6862e+3 1.0846e+2 1.2002e+2 # -Range: 0-300 Strontianite SrCO3 + H+ = HCO3- + Sr+2 log_k -0.3137 - -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite -# Enthalpy of formation: -294.6 kcal/mol + -delta_H -8.23411 kJ/mol # Calculated enthalpy of reaction Strontianite +# Enthalpy of formation: -294.6 kcal/mol -analytic -1.3577e+2 -4.4884e-2 3.5729e+3 5.5296e+1 5.5791e+1 # -Range: 0-300 Sylvite KCl = Cl- + K+ log_k 0.8459 - -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite -# Enthalpy of formation: -104.37 kcal/mol + -delta_H 17.4347 kJ/mol # Calculated enthalpy of reaction Sylvite +# Enthalpy of formation: -104.37 kcal/mol -analytic -8.1204e+1 -3.3074e-2 8.2819e+2 3.6014e+1 1.2947e+1 # -Range: 0-300 Syngenite K2Ca(SO4)2:H2O = Ca+2 + H2O + 2 K+ + 2 SO4-2 log_k -7.6001 - -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Syngenite +# Enthalpy of formation: 0 kcal/mol Tachyhydrite Mg2CaCl6:12H2O = Ca+2 + 2 Mg+2 + 6 Cl- + 12 H2O log_k 17.1439 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tachyhydrite +# Enthalpy of formation: 0 kcal/mol Talc Mg3Si4O10(OH)2 + 6 H+ = 3 Mg+2 + 4 H2O + 4 SiO2 log_k 21.1383 - -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc -# Enthalpy of formation: -1410.92 kcal/mol + -delta_H -148.737 kJ/mol # Calculated enthalpy of reaction Talc +# Enthalpy of formation: -1410.92 kcal/mol -analytic 1.1164e+1 2.4724e-2 1.981e+4 -1.7568e+1 -1.8241e+6 # -Range: 0-300 Tarapacaite K2CrO4 = CrO4-2 + 2 K+ log_k -0.4037 - -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite -# Enthalpy of formation: -335.4 kcal/mol + -delta_H 17.8238 kJ/mol # Calculated enthalpy of reaction Tarapacaite +# Enthalpy of formation: -335.4 kcal/mol -analytic 2.7953e+1 -1.0863e-2 -2.7589e+3 -6.4154e+0 -4.6859e+1 # -Range: 0-200 Tb Tb + 3 H+ + 0.75 O2 = Tb+3 + 1.5 H2O log_k 181.417 - -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb -# Enthalpy of formation: 0 kJ/mol + -delta_H -1117.97 kJ/mol # Calculated enthalpy of reaction Tb +# Enthalpy of formation: 0 kJ/mol -analytic -5.2354e+1 -2.692e-2 5.8391e+4 1.8555e+1 9.1115e+2 # -Range: 0-300 Tb(OH)3 Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O log_k 15.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3 +# Enthalpy of formation: 0 kcal/mol Tb(OH)3(am) Tb(OH)3 + 3 H+ = Tb+3 + 3 H2O log_k 18.7852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Tb2(CO3)3 Tb2(CO3)3 + 3 H+ = 2 Tb+3 + 3 HCO3- log_k -3.2136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Tb2O3 Tb2O3 + 6 H+ = 2 Tb+3 + 3 H2O log_k 47.1 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tb2O3 +# Enthalpy of formation: 0 kcal/mol TbF3:.5H2O TbF3:.5H2O = 0.5 H2O + Tb+3 + 3 F- log_k -16.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol TbPO4:10H2O TbPO4:10H2O + H+ = HPO4-2 + Tb+3 + 10 H2O log_k -11.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Tc Tc + 1.75 O2 + 0.5 H2O = H+ + TcO4- log_k 93.5811 - -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc -# Enthalpy of formation: 0 kJ/mol + -delta_H -552.116 kJ/mol # Calculated enthalpy of reaction Tc +# Enthalpy of formation: 0 kJ/mol -analytic 2.267e+1 -1.205e-2 3.0174e+4 -8.4053e+0 -5.2577e+5 # -Range: 0-300 Tc(OH)2 Tc(OH)2 + 3 H+ + 0.25 O2 = Tc+3 + 2.5 H2O log_k 5.2714 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)2 +# Enthalpy of formation: 0 kcal/mol Tc(OH)3 Tc(OH)3 + 3 H+ = Tc+3 + 3 H2O log_k -9.2425 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc(OH)3 +# Enthalpy of formation: 0 kcal/mol Tc2O7 Tc2O7 + H2O = 2 H+ + 2 TcO4- log_k 13.1077 - -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 -# Enthalpy of formation: -1120.16 kJ/mol + -delta_H -26.5357 kJ/mol # Calculated enthalpy of reaction Tc2O7 +# Enthalpy of formation: -1120.16 kJ/mol -analytic 8.7535e+1 1.5366e-2 -1.1919e+3 -3.0317e+1 -2.0271e+1 # -Range: 0-200 Tc2S7 Tc2S7 + 8 H2O = 2 TcO4- + 7 HS- + 9 H+ log_k -230.241 - -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 -# Enthalpy of formation: -615 kJ/mol + -delta_H 1356.41 kJ/mol # Calculated enthalpy of reaction Tc2S7 +# Enthalpy of formation: -615 kJ/mol -analytic 2.456e+2 -4.3355e-2 -8.4192e+4 -7.2967e+1 -1.4298e+3 # -Range: 0-200 Tc3O4 Tc3O4 + 9 H+ + 0.25 O2 = 3 Tc+3 + 4.5 H2O log_k -19.2271 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc3O4 +# Enthalpy of formation: 0 kcal/mol Tc4O7 Tc4O7 + 10 H+ = 2 Tc+3 + 2 TcO+2 + 5 H2O log_k -26.0149 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tc4O7 +# Enthalpy of formation: 0 kcal/mol TcO2:2H2O(am) TcO2:2H2O + 2 H+ = TcO+2 + 3 H2O log_k -4.2319 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO2:2H2O(am) +# Enthalpy of formation: 0 kcal/mol TcO3 TcO3 + H2O = TcO4-2 + 2 H+ log_k -23.1483 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 -# Enthalpy of formation: -540 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcO3 +# Enthalpy of formation: -540 kJ/mol TcOH TcOH + 3 H+ + 0.5 O2 = Tc+3 + 2 H2O log_k 24.9009 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcOH +# Enthalpy of formation: 0 kcal/mol TcS2 TcS2 + H2O = TcO+2 + 2 HS- log_k -65.9742 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 -# Enthalpy of formation: -224 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS2 +# Enthalpy of formation: -224 kJ/mol TcS3 TcS3 + 4 H2O = TcO4-2 + 3 HS- + 5 H+ log_k -119.5008 - -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 -# Enthalpy of formation: -276 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TcS3 +# Enthalpy of formation: -276 kJ/mol Tenorite CuO + 2 H+ = Cu+2 + H2O log_k 7.656 - -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite -# Enthalpy of formation: -37.2 kcal/mol + -delta_H -64.5047 kJ/mol # Calculated enthalpy of reaction Tenorite +# Enthalpy of formation: -37.2 kcal/mol -analytic -8.9899e+1 -1.8886e-2 6.0346e+3 3.3517e+1 9.4191e+1 # -Range: 0-300 Tephroite Mn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Mn+2 log_k 23.0781 - -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite -# Enthalpy of formation: -1730.47 kJ/mol + -delta_H -160.1 kJ/mol # Calculated enthalpy of reaction Tephroite +# Enthalpy of formation: -1730.47 kJ/mol -analytic -3.244e+1 -1.1023e-2 8.891e+3 1.1691e+1 1.3875e+2 # -Range: 0-300 Th Th + 4 H+ + O2 = Th+4 + 2 H2O log_k 209.6028 - -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th -# Enthalpy of formation: 0 kJ/mol + -delta_H -1328.56 kJ/mol # Calculated enthalpy of reaction Th +# Enthalpy of formation: 0 kJ/mol -analytic -2.8256e+1 -1.1963e-2 6.887e+4 4.2068e+0 1.0747e+3 # -Range: 0-300 Th(NO3)4:5H2O Th(NO3)4:5H2O = Th+4 + 4 NO3- + 5 H2O log_k 1.7789 - -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O -# Enthalpy of formation: -3007.35 kJ/mol + -delta_H -18.1066 kJ/mol # Calculated enthalpy of reaction Th(NO3)4:5H2O +# Enthalpy of formation: -3007.35 kJ/mol -analytic -1.248e+2 -2.0405e-2 5.1601e+3 4.6613e+1 8.7669e+1 # -Range: 0-200 Th(OH)4 Th(OH)4 + 4 H+ = Th+4 + 4 H2O log_k 9.6543 - -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 -# Enthalpy of formation: -423.527 kcal/mol + -delta_H -140.336 kJ/mol # Calculated enthalpy of reaction Th(OH)4 +# Enthalpy of formation: -423.527 kcal/mol -analytic -1.4031e+2 -9.2493e-3 1.2345e+4 4.499e+1 2.0968e+2 # -Range: 0-200 Th(SO4)2 Th(SO4)2 = Th+4 + 2 SO4-2 log_k -20.3006 - -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 -# Enthalpy of formation: -2542.12 kJ/mol + -delta_H -46.1064 kJ/mol # Calculated enthalpy of reaction Th(SO4)2 +# Enthalpy of formation: -2542.12 kJ/mol -analytic -8.4525e+0 -3.5442e-2 0e+0 0e+0 -1.154e+5 # -Range: 0-200 Th2S3 Th2S3 + 5 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 HS- log_k 95.229 - -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 -# Enthalpy of formation: -1082.89 kJ/mol + -delta_H -783.243 kJ/mol # Calculated enthalpy of reaction Th2S3 +# Enthalpy of formation: -1082.89 kJ/mol -analytic -3.2969e+2 -1.109e-1 4.6877e+4 1.2152e+2 7.3157e+2 # -Range: 0-300 Th2Se3 Th2Se3 + 2 H+ + 0.5 O2 = H2O + 2 Th+4 + 3 Se-2 log_k 59.1655 - -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 -# Enthalpy of formation: -224 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Th2Se3 +# Enthalpy of formation: -224 kcal/mol -analytic -1.0083e+1 6.024e-3 3.4039e+4 -1.8884e+1 5.7804e+2 # -Range: 0-200 Th7S12 Th7S12 + 16 H+ + O2 = 2 H2O + 7 Th+4 + 12 HS- log_k 204.074 - -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 -# Enthalpy of formation: -4136.58 kJ/mol + -delta_H -1999.4 kJ/mol # Calculated enthalpy of reaction Th7S12 +# Enthalpy of formation: -4136.58 kJ/mol -analytic -2.1309e+2 -1.4149e-1 9.855e+4 5.2042e+1 1.6736e+3 # -Range: 0-200 ThBr4 ThBr4 = Th+4 + 4 Br- log_k 34.0803 - -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 -# Enthalpy of formation: -964.803 kJ/mol + -delta_H -290.23 kJ/mol # Calculated enthalpy of reaction ThBr4 +# Enthalpy of formation: -964.803 kJ/mol -analytic 2.9902e+1 -3.3109e-2 1.0988e+4 -9.2209e+0 1.8657e+2 # -Range: 0-200 ThCl4 ThCl4 = Th+4 + 4 Cl- log_k 23.8491 - -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 -# Enthalpy of formation: -283.519 kcal/mol + -delta_H -251.094 kJ/mol # Calculated enthalpy of reaction ThCl4 +# Enthalpy of formation: -283.519 kcal/mol -analytic -5.934e+0 -4.164e-2 9.8623e+3 3.6804e+0 1.6748e+2 # -Range: 0-200 ThF4 ThF4 = Th+4 + 4 F- log_k -29.9946 - -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 -# Enthalpy of formation: -501.371 kcal/mol + -delta_H -12.6733 kJ/mol # Calculated enthalpy of reaction ThF4 +# Enthalpy of formation: -501.371 kcal/mol -analytic -4.2622e+2 -1.4222e-1 9.4201e+3 1.6446e+2 1.4712e+2 # -Range: 0-300 ThF4:2.5H2O ThF4:2.5H2O = Th+4 + 2.5 H2O + 4 F- log_k -31.8568 - -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O -# Enthalpy of formation: -2847.68 kJ/mol + -delta_H 22.6696 kJ/mol # Calculated enthalpy of reaction ThF4:2.5H2O +# Enthalpy of formation: -2847.68 kJ/mol -analytic -1.1284e+2 -4.5422e-2 -2.5781e+2 3.8547e+1 -4.3396e+0 # -Range: 0-200 ThI4 ThI4 = Th+4 + 4 I- log_k 45.1997 - -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 -# Enthalpy of formation: -663.811 kJ/mol + -delta_H -332.818 kJ/mol # Calculated enthalpy of reaction ThI4 +# Enthalpy of formation: -663.811 kJ/mol -analytic 1.4224e+0 -4.0379e-2 1.4193e+4 3.3137e+0 2.4102e+2 # -Range: 0-200 ThS ThS + 3 H+ + 0.5 O2 = H2O + HS- + Th+4 log_k 96.0395 - -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS -# Enthalpy of formation: -394.993 kJ/mol + -delta_H -669.906 kJ/mol # Calculated enthalpy of reaction ThS +# Enthalpy of formation: -394.993 kJ/mol -analytic -1.3919e+1 -1.2372e-2 3.3883e+4 0e+0 0e+0 # -Range: 0-200 ThS2 ThS2 + 2 H+ = Th+4 + 2 HS- log_k 10.7872 - -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 -# Enthalpy of formation: -625.867 kJ/mol + -delta_H -175.369 kJ/mol # Calculated enthalpy of reaction ThS2 +# Enthalpy of formation: -625.867 kJ/mol -analytic -3.7691e+1 -2.3714e-2 8.4673e+3 1.097e+1 1.438e+2 # -Range: 0-200 Thenardite Na2SO4 = SO4-2 + 2 Na+ log_k -0.3091 - -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite -# Enthalpy of formation: -1387.87 kJ/mol + -delta_H -2.33394 kJ/mol # Calculated enthalpy of reaction Thenardite +# Enthalpy of formation: -1387.87 kJ/mol -analytic -2.1202e+2 -7.1613e-2 5.1083e+3 8.7244e+1 7.9773e+1 # -Range: 0-300 Thermonatrite Na2CO3:H2O + H+ = H2O + HCO3- + 2 Na+ log_k 10.9623 - -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite -# Enthalpy of formation: -1428.78 kJ/mol + -delta_H -27.5869 kJ/mol # Calculated enthalpy of reaction Thermonatrite +# Enthalpy of formation: -1428.78 kJ/mol -analytic -1.403e+2 -3.5263e-2 5.784e+3 5.7528e+1 9.0295e+1 # -Range: 0-300 Thorianite ThO2 + 4 H+ = Th+4 + 2 H2O log_k 1.8624 - -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite -# Enthalpy of formation: -1226.4 kJ/mol + -delta_H -114.296 kJ/mol # Calculated enthalpy of reaction Thorianite +# Enthalpy of formation: -1226.4 kJ/mol -analytic -1.4249e+1 -2.4645e-3 4.311e+3 -1.6605e-2 2.1598e+5 # -Range: 0-300 Ti Ti + 2 H2O + O2 = Ti(OH)4 log_k 149.2978 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti -# Enthalpy of formation: 0 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti +# Enthalpy of formation: 0 kJ/mol Ti2O3 Ti2O3 + 4 H2O + 0.5 O2 = 2 Ti(OH)4 log_k 42.9866 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 -# Enthalpy of formation: -1520.78 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti2O3 +# Enthalpy of formation: -1520.78 kJ/mol Ti3O5 Ti3O5 + 6 H2O + 0.5 O2 = 3 Ti(OH)4 log_k 34.6557 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 -# Enthalpy of formation: -2459.24 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti3O5 +# Enthalpy of formation: -2459.24 kJ/mol TiB2 TiB2 + 5 H2O + 2.5 O2 = Ti(OH)4 + 2 B(OH)3 log_k 312.4194 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 -# Enthalpy of formation: -323.883 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiB2 +# Enthalpy of formation: -323.883 kJ/mol TiBr3 TiBr3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Br- + 3 H+ log_k 47.719 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 -# Enthalpy of formation: -548.378 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr3 +# Enthalpy of formation: -548.378 kJ/mol TiBr4 TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+ log_k 32.9379 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 -# Enthalpy of formation: -616.822 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4 +# Enthalpy of formation: -616.822 kJ/mol TiC TiC + 3 H2O + 2 O2 = H+ + HCO3- + Ti(OH)4 log_k 181.8139 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiC -# Enthalpy of formation: -184.346 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiC +# Enthalpy of formation: -184.346 kJ/mol TiCl2 TiCl2 + 3 H2O + 0.5 O2 = Ti(OH)4 + 2 Cl- + 2 H+ log_k 70.9386 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 -# Enthalpy of formation: -514.012 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl2 +# Enthalpy of formation: -514.012 kJ/mol TiCl3 TiCl3 + 3.5 H2O + 0.25 O2 = Ti(OH)4 + 3 Cl- + 3 H+ log_k 39.3099 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 -# Enthalpy of formation: -720.775 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl3 +# Enthalpy of formation: -720.775 kJ/mol TiF4(am) TiF4 + 4 H2O = Ti(OH)4 + 4 F- + 4 H+ log_k -12.4409 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) -# Enthalpy of formation: -1649.44 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiF4(am) +# Enthalpy of formation: -1649.44 kJ/mol TiI4 TiI4 + 4 H2O = Ti(OH)4 + 4 H+ + 4 I- log_k 34.5968 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 -# Enthalpy of formation: -375.555 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiI4 +# Enthalpy of formation: -375.555 kJ/mol TiN TiN + 3.5 H2O + 0.25 O2 = NH3 + Ti(OH)4 log_k 35.2344 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiN -# Enthalpy of formation: -338.304 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiN +# Enthalpy of formation: -338.304 kJ/mol TiO(alpha) TiO + 2 H2O + 0.5 O2 = Ti(OH)4 log_k 61.1282 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) -# Enthalpy of formation: -519.835 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(alpha) +# Enthalpy of formation: -519.835 kJ/mol Tiemannite HgSe = Hg+2 + Se-2 log_k -58.2188 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite -# Enthalpy of formation: -10.4 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tiemannite +# Enthalpy of formation: -10.4 kcal/mol -analytic -5.7618e+1 -1.3891e-2 -1.3223e+4 1.9351e+1 -2.0632e+2 # -Range: 0-300 Titanite CaTiSiO5 + 2 H+ + H2O = Ca+2 + SiO2 + Ti(OH)4 log_k 719.5839 - -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Titanite +# Enthalpy of formation: 0 kcal/mol Tl Tl + H+ + 0.25 O2 = 0.5 H2O + Tl+ log_k 27.1743 - -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl -# Enthalpy of formation: 0 kJ/mol + -delta_H -134.53 kJ/mol # Calculated enthalpy of reaction Tl +# Enthalpy of formation: 0 kJ/mol -analytic -3.7066e+1 -7.8341e-3 9.4594e+3 1.4896e+1 -1.7904e+5 # -Range: 0-300 Tm Tm + 3 H+ + 0.75 O2 = Tm+3 + 1.5 H2O log_k 181.7102 - -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm -# Enthalpy of formation: 0 kJ/mol + -delta_H -1124.66 kJ/mol # Calculated enthalpy of reaction Tm +# Enthalpy of formation: 0 kJ/mol -analytic -6.744e+1 -2.8476e-2 5.9332e+4 2.3715e+1 -5.9611e+3 # -Range: 0-300 Tm(OH)3 Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O log_k 14.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3 +# Enthalpy of formation: 0 kcal/mol Tm(OH)3(am) Tm(OH)3 + 3 H+ = Tm+3 + 3 H2O log_k 17.2852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Tm2(CO3)3 Tm2(CO3)3 + 3 H+ = 2 Tm+3 + 3 HCO3- log_k -2.4136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Tm2O3 Tm2O3 + 6 H+ = 2 Tm+3 + 3 H2O log_k 44.7 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tm2O3 +# Enthalpy of formation: 0 kcal/mol TmF3:.5H2O TmF3:.5H2O = 0.5 H2O + Tm+3 + 3 F- log_k -16.2 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TmF3:.5H2O +# Enthalpy of formation: 0 kcal/mol TmPO4:10H2O TmPO4:10H2O + H+ = HPO4-2 + Tm+3 + 10 H2O log_k -11.8782 - -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TmPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Tobermorite-11A Ca5Si6H11O22.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 10.5 H2O log_k 65.6121 - -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A -# Enthalpy of formation: -2556.42 kcal/mol + -delta_H -286.861 kJ/mol # Calculated enthalpy of reaction Tobermorite-11A +# Enthalpy of formation: -2556.42 kcal/mol -analytic 7.9123e+1 3.915e-2 2.9429e+4 -3.9191e+1 -2.4122e+6 # -Range: 0-300 Tobermorite-14A Ca5Si6H21O27.5 + 10 H+ = 5 Ca+2 + 6 SiO2 + 15.5 H2O log_k 63.8445 - -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A -# Enthalpy of formation: -2911.36 kcal/mol + -delta_H -230.959 kJ/mol # Calculated enthalpy of reaction Tobermorite-14A +# Enthalpy of formation: -2911.36 kcal/mol -analytic -2.0789e+2 5.2472e-3 3.9698e+4 6.7797e+1 -2.7532e+6 # -Range: 0-300 Tobermorite-9A Ca5Si6H6O20 + 10 H+ = 5 Ca+2 + 6 SiO2 + 8 H2O log_k 69.0798 - -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A -# Enthalpy of formation: -2375.42 kcal/mol + -delta_H -329.557 kJ/mol # Calculated enthalpy of reaction Tobermorite-9A +# Enthalpy of formation: -2375.42 kcal/mol -analytic -6.3384e+1 1.1722e-2 3.8954e+4 1.2268e+1 -2.8681e+6 # -Range: 0-300 Todorokite Mn7O12:3H2O + 16 H+ = MnO4-2 + 6 Mn+3 + 11 H2O log_k -45.8241 - -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Todorokite +# Enthalpy of formation: 0 kcal/mol Torbernite Cu(UO2)2(PO4)2 + 2 H+ = Cu+2 + 2 HPO4-2 + 2 UO2+2 log_k -20.3225 - -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite -# Enthalpy of formation: -1065.74 kcal/mol + -delta_H -97.4022 kJ/mol # Calculated enthalpy of reaction Torbernite +# Enthalpy of formation: -1065.74 kcal/mol -analytic -6.7128e+1 -4.5878e-2 3.5071e+3 1.9682e+1 5.9579e+1 # -Range: 0-200 Tremolite Ca2Mg5Si8O22(OH)2 + 14 H+ = 2 Ca+2 + 5 Mg+2 + 8 H2O + 8 SiO2 log_k 61.2367 - -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite -# Enthalpy of formation: -2944.04 kcal/mol + -delta_H -406.404 kJ/mol # Calculated enthalpy of reaction Tremolite +# Enthalpy of formation: -2944.04 kcal/mol -analytic 8.5291e+1 4.6337e-2 3.9465e+4 -5.4414e+1 -3.1913e+6 # -Range: 0-300 Trevorite NiFe2O4 + 8 H+ = Ni+2 + 2 Fe+3 + 4 H2O log_k 9.7876 - -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite -# Enthalpy of formation: -1081.15 kJ/mol + -delta_H -215.338 kJ/mol # Calculated enthalpy of reaction Trevorite +# Enthalpy of formation: -1081.15 kJ/mol -analytic -1.4322e+2 -2.9429e-2 1.4518e+4 4.5698e+1 2.4658e+2 # -Range: 0-200 Tridymite SiO2 = SiO2 log_k -3.8278 - -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite -# Enthalpy of formation: -909.065 kJ/mol + -delta_H 31.3664 kJ/mol # Calculated enthalpy of reaction Tridymite +# Enthalpy of formation: -909.065 kJ/mol -analytic 3.1594e+2 6.9315e-2 -1.1358e+4 -1.2219e+2 -1.9299e+2 # -Range: 0-200 Troilite FeS + H+ = Fe+2 + HS- log_k -3.8184 - -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite -# Enthalpy of formation: -101.036 kJ/mol + -delta_H -7.3296 kJ/mol # Calculated enthalpy of reaction Troilite +# Enthalpy of formation: -101.036 kJ/mol -analytic -1.6146e+2 -5.317e-2 4.0461e+3 6.462e+1 6.3183e+1 # -Range: 0-300 Trona-K K2NaH(CO3)2:2H2O + H+ = Na+ + 2 H2O + 2 HCO3- + 2 K+ log_k 11.5891 - -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Trona-K +# Enthalpy of formation: 0 kcal/mol Tsumebite Pb2Cu(PO4)(OH)3:3H2O + 4 H+ = Cu+2 + HPO4-2 + 2 Pb+2 + 6 H2O log_k 2.5318 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tsumebite +# Enthalpy of formation: 0 kcal/mol Tyuyamunite Ca(UO2)2(VO4)2 = Ca+2 + 2 UO2+2 + 2 VO4-3 log_k -53.3757 - -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite -# Enthalpy of formation: -1164.52 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Tyuyamunite +# Enthalpy of formation: -1164.52 kcal/mol U U + 2 H+ + 1.5 O2 = H2O + UO2+2 log_k 212.78 - -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U -# Enthalpy of formation: 0 kJ/mol + -delta_H -1286.64 kJ/mol # Calculated enthalpy of reaction U +# Enthalpy of formation: 0 kJ/mol -analytic -2.4912e+2 -4.7104e-2 8.1115e+4 8.7008e+1 -1.0158e+6 # -Range: 0-300 U(CO3)2 U(CO3)2 + 2 H+ = U+4 + 2 HCO3- log_k 7.5227 - -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 -# Enthalpy of formation: -1800.38 kJ/mol + -delta_H -170.691 kJ/mol # Calculated enthalpy of reaction U(CO3)2 +# Enthalpy of formation: -1800.38 kJ/mol -analytic -8.5952e+1 -2.5086e-2 1.0177e+4 2.7002e+1 1.7285e+2 # -Range: 0-200 U(HPO4)2:4H2O U(HPO4)2:4H2O = U+4 + 2 HPO4-2 + 4 H2O log_k -32.865 - -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O -# Enthalpy of formation: -4334.82 kJ/mol + -delta_H 16.1008 kJ/mol # Calculated enthalpy of reaction U(HPO4)2:4H2O +# Enthalpy of formation: -4334.82 kJ/mol -analytic -3.8694e+2 -1.3874e-1 6.4882e+3 1.5099e+2 1.0136e+2 # -Range: 0-300 U(OH)2SO4 U(OH)2SO4 + 2 H+ = SO4-2 + U+4 + 2 H2O log_k -3.0731 - -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction U(OH)2SO4 +# Enthalpy of formation: 0 kcal/mol U(SO3)2 U(SO3)2 = U+4 + 2 SO3-2 log_k -36.7499 - -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 -# Enthalpy of formation: -1883 kJ/mol + -delta_H 20.7008 kJ/mol # Calculated enthalpy of reaction U(SO3)2 +# Enthalpy of formation: -1883 kJ/mol -analytic 5.8113e+1 -2.9981e-2 -7.0503e+3 -2.5175e+1 -1.1974e+2 # -Range: 0-200 U(SO4)2 U(SO4)2 = U+4 + 2 SO4-2 log_k -11.5178 - -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 -# Enthalpy of formation: -2309.6 kJ/mol + -delta_H -100.803 kJ/mol # Calculated enthalpy of reaction U(SO4)2 +# Enthalpy of formation: -2309.6 kJ/mol -analytic 3.2215e+1 -2.8662e-2 7.1066e+2 -1.519e+1 1.2057e+1 # -Range: 0-200 U(SO4)2:4H2O U(SO4)2:4H2O = U+4 + 2 SO4-2 + 4 H2O log_k -11.5287 - -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O -# Enthalpy of formation: -3483.2 kJ/mol + -delta_H -70.5565 kJ/mol # Calculated enthalpy of reaction U(SO4)2:4H2O +# Enthalpy of formation: -3483.2 kJ/mol -analytic -6.9548e+1 -2.9094e-2 3.8763e+3 2.1692e+1 6.5849e+1 # -Range: 0-200 U(SO4)2:8H2O U(SO4)2:8H2O = U+4 + 2 SO4-2 + 8 H2O log_k -12.5558 - -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O -# Enthalpy of formation: -4662.6 kJ/mol + -delta_H -34.5098 kJ/mol # Calculated enthalpy of reaction U(SO4)2:8H2O +# Enthalpy of formation: -4662.6 kJ/mol -analytic -1.7141e+2 -2.9548e-2 6.7423e+3 5.8614e+1 1.1455e+2 # -Range: 0-200 U2C3 U2C3 + 4.5 O2 + 3 H+ = 2 U+3 + 3 HCO3- log_k 455.3078 - -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 -# Enthalpy of formation: -183.3 kJ/mol + -delta_H -2810.1 kJ/mol # Calculated enthalpy of reaction U2C3 +# Enthalpy of formation: -183.3 kJ/mol -analytic -3.834e+2 -1.5374e-1 1.5922e+5 1.4643e+2 -1.0584e+6 # -Range: 0-300 U2F9 U2F9 + 2 H2O = U+4 + UO2+ + 4 H+ + 9 F- log_k -45.5022 - -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 -# Enthalpy of formation: -4015.92 kJ/mol + -delta_H -46.8557 kJ/mol # Calculated enthalpy of reaction U2F9 +# Enthalpy of formation: -4015.92 kJ/mol -analytic -8.8191e+2 -3.0477e-1 2.0493e+4 3.469e+2 3.2003e+2 # -Range: 0-300 U2O2Cl5 U2O2Cl5 = U+4 + UO2+ + 5 Cl- log_k 19.2752 - -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 -# Enthalpy of formation: -2197.4 kJ/mol + -delta_H -254.325 kJ/mol # Calculated enthalpy of reaction U2O2Cl5 +# Enthalpy of formation: -2197.4 kJ/mol -analytic -4.3945e+2 -1.6239e-1 2.1694e+4 1.7551e+2 3.3865e+2 # -Range: 0-300 U2O3F6 U2O3F6 + H2O = 2 H+ + 2 UO2+2 + 6 F- log_k -2.5066 - -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 -# Enthalpy of formation: -3579.2 kJ/mol + -delta_H -185.047 kJ/mol # Calculated enthalpy of reaction U2O3F6 +# Enthalpy of formation: -3579.2 kJ/mol -analytic -3.2332e+1 -5.9519e-2 5.7857e+3 1.1372e+1 9.826e+1 # -Range: 0-200 U2S3 U2S3 + 3 H+ = 2 U+3 + 3 HS- log_k 6.5279 - -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 -# Enthalpy of formation: -879 kJ/mol + -delta_H -147.525 kJ/mol # Calculated enthalpy of reaction U2S3 +# Enthalpy of formation: -879 kJ/mol -analytic -3.0494e+2 -1.0983e-1 1.3647e+4 1.2059e+2 2.1304e+2 # -Range: 0-300 U2Se3 U2Se3 + 4.5 O2 = 2 U+3 + 3 SeO3-2 log_k 248.0372 - -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 -# Enthalpy of formation: -711 kJ/mol + -delta_H -1740.18 kJ/mol # Calculated enthalpy of reaction U2Se3 +# Enthalpy of formation: -711 kJ/mol -analytic 4.9999e+2 -1.6488e-2 6.4991e+4 -1.8795e+2 1.1035e+3 # -Range: 0-200 U3As4 U3As4 + 5.25 O2 + 5 H+ + 1.5 H2O = 3 U+3 + 4 H2AsO3- log_k 487.6802 - -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 -# Enthalpy of formation: -720 kJ/mol + -delta_H -3114.02 kJ/mol # Calculated enthalpy of reaction U3As4 +# Enthalpy of formation: -720 kJ/mol -analytic -9.0215e+2 -2.5804e-1 1.9974e+5 3.3331e+2 -2.4911e+6 # -Range: 0-300 U3O5F8 U3O5F8 + H2O = 2 H+ + 3 UO2+2 + 8 F- log_k -2.7436 - -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 -# Enthalpy of formation: -5192.95 kJ/mol + -delta_H -260.992 kJ/mol # Calculated enthalpy of reaction U3O5F8 +# Enthalpy of formation: -5192.95 kJ/mol -analytic -7.7653e+2 -2.7294e-1 2.918e+4 3.0599e+2 4.5556e+2 # -Range: 0-300 U3P4 U3P4 + 7.25 O2 + 1.5 H2O + H+ = 3 U+3 + 4 HPO4-2 log_k 827.5586 - -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 -# Enthalpy of formation: -843 kJ/mol + -delta_H -5275.9 kJ/mol # Calculated enthalpy of reaction U3P4 +# Enthalpy of formation: -843 kJ/mol -analytic -2.7243e+3 -6.2927e-1 4.013e+5 1.0021e+3 -7.672e+6 # -Range: 0-300 U3S5 U3S5 + 5 H+ = U+4 + 2 U+3 + 5 HS- log_k -0.368 - -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 -# Enthalpy of formation: -1431 kJ/mol + -delta_H -218.942 kJ/mol # Calculated enthalpy of reaction U3S5 +# Enthalpy of formation: -1431 kJ/mol -analytic -1.1011e+2 -6.7959e-2 1.0369e+4 3.8481e+1 1.7611e+2 # -Range: 0-200 U3Sb4 U3Sb4 + 9 H+ + 5.25 O2 + 1.5 H2O = 3 U+3 + 4 Sb(OH)3 log_k 575.0349 - -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 -# Enthalpy of formation: -451.9 kJ/mol + -delta_H -3618.1 kJ/mol # Calculated enthalpy of reaction U3Sb4 +# Enthalpy of formation: -451.9 kJ/mol U3Se4 U3Se4 + 6.25 O2 + H+ = 0.5 H2O + 3 U+3 + 4 SeO3-2 log_k 375.2823 - -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 -# Enthalpy of formation: -983 kJ/mol + -delta_H -2588.16 kJ/mol # Calculated enthalpy of reaction U3Se4 +# Enthalpy of formation: -983 kJ/mol -analytic 6.7219e+2 -2.2708e-2 1.0025e+5 -2.5317e+2 1.7021e+3 # -Range: 0-200 U3Se5 U3Se5 + 7.25 O2 + 0.5 H2O = H+ + 3 U+3 + 5 SeO3-2 log_k 376.5747 - -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 -# Enthalpy of formation: -1130 kJ/mol + -delta_H -2652.38 kJ/mol # Calculated enthalpy of reaction U3Se5 +# Enthalpy of formation: -1130 kJ/mol -analytic 8.3306e+2 -2.6526e-2 9.5737e+4 -3.1109e+2 1.6255e+3 # -Range: 0-200 U4F17 U4F17 + 2 H2O = UO2+ + 3 U+4 + 4 H+ + 17 F- log_k -104.7657 - -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 -# Enthalpy of formation: -7849.66 kJ/mol + -delta_H -78.2955 kJ/mol # Calculated enthalpy of reaction U4F17 +# Enthalpy of formation: -7849.66 kJ/mol -analytic -1.7466e+3 -5.9186e-1 4.0017e+4 6.8046e+2 6.2494e+2 # -Range: 0-300 U5O12Cl U5O12Cl + 4 H+ = Cl- + 2 H2O + 5 UO2+ log_k -18.7797 - -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl -# Enthalpy of formation: -5854.4 kJ/mol + -delta_H -9.99133 kJ/mol # Calculated enthalpy of reaction U5O12Cl +# Enthalpy of formation: -5854.4 kJ/mol -analytic -7.3802e+1 2.918e-2 4.6804e+3 1.2371e+1 7.9503e+1 # -Range: 0-200 UAs UAs + 2 H+ + 1.5 O2 = H2AsO3- + U+3 log_k 149.0053 - -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs -# Enthalpy of formation: -234.3 kJ/mol + -delta_H -951.394 kJ/mol # Calculated enthalpy of reaction UAs +# Enthalpy of formation: -234.3 kJ/mol -analytic -5.0217e+1 -4.2992e-2 4.848e+4 1.9964e+1 7.565e+2 # -Range: 0-300 UAs2 UAs2 + 2.25 O2 + 1.5 H2O + H+ = U+3 + 2 H2AsO3- log_k 189.1058 - -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 -# Enthalpy of formation: -252 kJ/mol + -delta_H -1210.63 kJ/mol # Calculated enthalpy of reaction UAs2 +# Enthalpy of formation: -252 kJ/mol -analytic -8.7361e+1 -7.5252e-2 6.1445e+4 3.7485e+1 9.5881e+2 # -Range: 0-300 UBr2Cl UBr2Cl = Cl- + U+3 + 2 Br- log_k 17.7796 - -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl -# Enthalpy of formation: -750.6 kJ/mol + -delta_H -148.586 kJ/mol # Calculated enthalpy of reaction UBr2Cl +# Enthalpy of formation: -750.6 kJ/mol -analytic 3.0364e+0 -3.2187e-2 5.2314e+3 2.7418e+0 8.8836e+1 # -Range: 0-200 UBr2Cl2 UBr2Cl2 = U+4 + 2 Br- + 2 Cl- log_k 26.2185 - -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 -# Enthalpy of formation: -907.9 kJ/mol + -delta_H -260.466 kJ/mol # Calculated enthalpy of reaction UBr2Cl2 +# Enthalpy of formation: -907.9 kJ/mol -analytic 3.8089e+0 -3.8781e-2 1.0125e+4 0e+0 0e+0 # -Range: 0-200 UBr3 UBr3 = U+3 + 3 Br- log_k 20.2249 - -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 -# Enthalpy of formation: -698.7 kJ/mol + -delta_H -154.91 kJ/mol # Calculated enthalpy of reaction UBr3 +# Enthalpy of formation: -698.7 kJ/mol -analytic -2.4366e+2 -9.8651e-2 1.2538e+4 1.0151e+2 1.9572e+2 # -Range: 0-300 UBr3Cl UBr3Cl = Cl- + U+4 + 3 Br- log_k 29.1178 - -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl -# Enthalpy of formation: -852.3 kJ/mol + -delta_H -270.49 kJ/mol # Calculated enthalpy of reaction UBr3Cl +# Enthalpy of formation: -852.3 kJ/mol -analytic 1.1204e+1 -3.7109e-2 1.0473e+4 -2.4905e+0 1.7784e+2 # -Range: 0-200 UBr4 UBr4 = U+4 + 4 Br- log_k 31.2904 - -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 -# Enthalpy of formation: -802.1 kJ/mol + -delta_H -275.113 kJ/mol # Calculated enthalpy of reaction UBr4 +# Enthalpy of formation: -802.1 kJ/mol -analytic -3.38e+2 -1.294e-1 2.0674e+4 1.3678e+2 3.227e+2 # -Range: 0-300 UBr5 UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br- log_k 41.6312 - -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 -# Enthalpy of formation: -810.4 kJ/mol + -delta_H -250.567 kJ/mol # Calculated enthalpy of reaction UBr5 +# Enthalpy of formation: -810.4 kJ/mol -analytic -3.2773e+2 -1.4356e-1 1.8709e+4 1.4117e+2 2.9204e+2 # -Range: 0-300 UBrCl2 UBrCl2 = Br- + U+3 + 2 Cl- log_k 14.5048 - -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 -# Enthalpy of formation: -812.1 kJ/mol + -delta_H -132.663 kJ/mol # Calculated enthalpy of reaction UBrCl2 +# Enthalpy of formation: -812.1 kJ/mol -analytic -5.3713e+0 -3.4256e-2 4.6251e+3 5.8875e+0 7.8542e+1 # -Range: 0-200 UBrCl3 UBrCl3 = Br- + U+4 + 3 Cl- log_k 23.5258 - -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 -# Enthalpy of formation: -967.3 kJ/mol + -delta_H -246.642 kJ/mol # Calculated enthalpy of reaction UBrCl3 +# Enthalpy of formation: -967.3 kJ/mol -analytic -5.6867e+0 -4.1166e-2 9.6664e+3 3.6579e+0 1.6415e+2 # -Range: 0-200 UC UC + 2 H+ + 1.75 O2 = 0.5 H2O + HCO3- + U+3 log_k 194.8241 - -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC -# Enthalpy of formation: -97.9 kJ/mol + -delta_H -1202.82 kJ/mol # Calculated enthalpy of reaction UC +# Enthalpy of formation: -97.9 kJ/mol -analytic -4.6329e+1 -4.46e-2 6.1417e+4 1.9566e+1 9.5836e+2 # -Range: 0-300 UC1.94(alpha) UC1.94 + 2.69 O2 + 1.06 H+ + 0.44 H2O = U+3 + 1.94 HCO3- log_k 257.1619 - -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) -# Enthalpy of formation: -85.324 kJ/mol + -delta_H -1583.84 kJ/mol # Calculated enthalpy of reaction UC1.94(alpha) +# Enthalpy of formation: -85.324 kJ/mol -analytic -5.8194e+2 -1.461e-1 1.0917e+5 2.1638e+2 -1.6852e+6 # -Range: 0-300 UCl2F2 UCl2F2 = U+4 + 2 Cl- + 2 F- log_k -3.5085 - -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 -# Enthalpy of formation: -1466 kJ/mol + -delta_H -130.055 kJ/mol # Calculated enthalpy of reaction UCl2F2 +# Enthalpy of formation: -1466 kJ/mol -analytic -3.9662e+2 -1.3879e-1 1.471e+4 1.5562e+2 2.2965e+2 # -Range: 0-300 UCl2I2 UCl2I2 = U+4 + 2 Cl- + 2 I- log_k 30.2962 - -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 -# Enthalpy of formation: -768.8 kJ/mol + -delta_H -270.364 kJ/mol # Calculated enthalpy of reaction UCl2I2 +# Enthalpy of formation: -768.8 kJ/mol -analytic -1.2922e+1 -4.3178e-2 1.1219e+4 7.4562e+0 1.9052e+2 # -Range: 0-200 UCl3 UCl3 = U+3 + 3 Cl- log_k 13.0062 - -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 -# Enthalpy of formation: -863.7 kJ/mol + -delta_H -126.639 kJ/mol # Calculated enthalpy of reaction UCl3 +# Enthalpy of formation: -863.7 kJ/mol -analytic -2.6388e+2 -1.0241e-1 1.1629e+4 1.0846e+2 1.8155e+2 # -Range: 0-300 UCl3F UCl3F = F- + U+4 + 3 Cl- log_k 10.32 - -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F -# Enthalpy of formation: -1243 kJ/mol + -delta_H -184.787 kJ/mol # Calculated enthalpy of reaction UCl3F +# Enthalpy of formation: -1243 kJ/mol -analytic -3.7971e+2 -1.3681e-1 1.7127e+4 1.5086e+2 2.6736e+2 # -Range: 0-300 UCl3I UCl3I = I- + U+4 + 3 Cl- log_k 25.5388 - -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I -# Enthalpy of formation: -898.3 kJ/mol + -delta_H -251.041 kJ/mol # Calculated enthalpy of reaction UCl3I +# Enthalpy of formation: -898.3 kJ/mol -analytic -1.3362e+1 -4.3214e-2 1.0167e+4 7.1426e+0 1.7265e+2 # -Range: 0-200 UCl4 UCl4 = U+4 + 4 Cl- log_k 21.9769 - -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 -# Enthalpy of formation: -1018.8 kJ/mol + -delta_H -240.719 kJ/mol # Calculated enthalpy of reaction UCl4 +# Enthalpy of formation: -1018.8 kJ/mol -analytic -3.6881e+2 -1.3618e-1 1.9685e+4 1.4763e+2 3.0727e+2 # -Range: 0-300 UCl5 UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl- log_k 37.3147 - -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 -# Enthalpy of formation: -1039 kJ/mol + -delta_H -249.849 kJ/mol # Calculated enthalpy of reaction UCl5 +# Enthalpy of formation: -1039 kJ/mol -analytic -3.6392e+2 -1.5133e-1 1.9617e+4 1.5376e+2 3.0622e+2 # -Range: 0-300 UCl6 UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- log_k 57.5888 - -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 -# Enthalpy of formation: -1066.5 kJ/mol + -delta_H -383.301 kJ/mol # Calculated enthalpy of reaction UCl6 +# Enthalpy of formation: -1066.5 kJ/mol -analytic -4.5589e+2 -1.9203e-1 2.8029e+4 1.9262e+2 4.375e+2 # -Range: 0-300 UClF3 UClF3 = Cl- + U+4 + 3 F- log_k -17.5122 - -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 -# Enthalpy of formation: -1690 kJ/mol + -delta_H -74.3225 kJ/mol # Calculated enthalpy of reaction UClF3 +# Enthalpy of formation: -1690 kJ/mol -analytic -4.1346e+2 -1.4077e-1 1.2237e+4 1.6036e+2 1.9107e+2 # -Range: 0-300 UClI3 UClI3 = Cl- + U+4 + 3 I- log_k 35.2367 - -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 -# Enthalpy of formation: -643.8 kJ/mol + -delta_H -285.187 kJ/mol # Calculated enthalpy of reaction UClI3 +# Enthalpy of formation: -643.8 kJ/mol -analytic -1.1799e+1 -4.3208e-2 1.2045e+4 7.8829e+0 2.0455e+2 # -Range: 0-200 UF3 UF3 = U+3 + 3 F- log_k -19.4125 - -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 -# Enthalpy of formation: -1501.4 kJ/mol + -delta_H 6.2572 kJ/mol # Calculated enthalpy of reaction UF3 +# Enthalpy of formation: -1501.4 kJ/mol -analytic -3.153e+2 -1.0945e-1 6.1335e+3 1.2443e+2 9.5799e+1 # -Range: 0-300 UF4 UF4 = U+4 + 4 F- log_k -29.2004 - -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 -# Enthalpy of formation: -1914.2 kJ/mol + -delta_H -18.3904 kJ/mol # Calculated enthalpy of reaction UF4 +# Enthalpy of formation: -1914.2 kJ/mol -analytic -4.2411e+2 -1.4147e-1 9.6621e+3 1.6352e+2 1.5089e+2 # -Range: 0-300 UF4:2.5H2O UF4:2.5H2O = U+4 + 2.5 H2O + 4 F- log_k -33.3685 - -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O -# Enthalpy of formation: -2671.47 kJ/mol + -delta_H 24.2888 kJ/mol # Calculated enthalpy of reaction UF4:2.5H2O +# Enthalpy of formation: -2671.47 kJ/mol -analytic -4.4218e+2 -1.4305e-1 8.2922e+3 1.7118e+2 1.2952e+2 # -Range: 0-300 UF5(alpha) UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- log_k -12.8376 - -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) -# Enthalpy of formation: -2075.3 kJ/mol + -delta_H -54.8883 kJ/mol # Calculated enthalpy of reaction UF5(alpha) +# Enthalpy of formation: -2075.3 kJ/mol -analytic -4.5126e+2 -1.6121e-1 1.1997e+4 1.803e+2 1.8733e+2 # -Range: 0-300 UF5(beta) UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- log_k -13.1718 - -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) -# Enthalpy of formation: -2083.2 kJ/mol + -delta_H -46.9883 kJ/mol # Calculated enthalpy of reaction UF5(beta) +# Enthalpy of formation: -2083.2 kJ/mol -analytic -4.502e+2 -1.6121e-1 1.1584e+4 1.803e+2 1.8089e+2 # -Range: 0-300 UF6 UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F- log_k 17.4292 - -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 -# Enthalpy of formation: -2197.7 kJ/mol + -delta_H -261.709 kJ/mol # Calculated enthalpy of reaction UF6 +# Enthalpy of formation: -2197.7 kJ/mol -analytic -5.8427e+2 -2.1223e-1 2.5296e+4 2.344e+2 3.9489e+2 # -Range: 0-300 UH3(beta) UH3 + 3 H+ + 1.5 O2 = U+3 + 3 H2O log_k 199.7683 - -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) -# Enthalpy of formation: -126.98 kJ/mol + -delta_H -1201.43 kJ/mol # Calculated enthalpy of reaction UH3(beta) +# Enthalpy of formation: -126.98 kJ/mol -analytic 5.287e+1 4.2151e-3 6.0167e+4 -2.2701e+1 1.0217e+3 # -Range: 0-200 UI3 UI3 = U+3 + 3 I- log_k 29.0157 - -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 -# Enthalpy of formation: -467.4 kJ/mol + -delta_H -192.407 kJ/mol # Calculated enthalpy of reaction UI3 +# Enthalpy of formation: -467.4 kJ/mol -analytic -2.4505e+2 -9.9867e-2 1.4579e+4 1.0301e+2 2.2757e+2 # -Range: 0-300 UI4 UI4 = U+4 + 4 I- log_k 39.3102 - -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 -# Enthalpy of formation: -518.8 kJ/mol + -delta_H -300.01 kJ/mol # Calculated enthalpy of reaction UI4 +# Enthalpy of formation: -518.8 kJ/mol -analytic -3.4618e+2 -1.3227e-1 2.232e+4 1.4145e+2 3.4839e+2 # -Range: 0-300 UN UN + 3 H+ = NH3 + U+3 log_k 41.713 - -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN -# Enthalpy of formation: -290 kJ/mol + -delta_H -280.437 kJ/mol # Calculated enthalpy of reaction UN +# Enthalpy of formation: -290 kJ/mol -analytic -1.6393e+2 -1.1679e-3 2.8845e+3 6.5637e+1 3.0122e+6 # -Range: 0-300 UN1.59(alpha) UN1.59 + 1.885 H2O + H+ + 0.0575 O2 = UO2+ + 1.59 NH3 log_k 38.393 - -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) -# Enthalpy of formation: -379.2 kJ/mol + -delta_H -235.75 kJ/mol # Calculated enthalpy of reaction UN1.59(alpha) +# Enthalpy of formation: -379.2 kJ/mol -analytic 1.8304e+1 1.1109e-2 1.2064e+4 -9.5741e+0 2.0485e+2 # -Range: 0-200 UN1.73(alpha) UN1.73 + 2.095 H2O + H+ = 0.0475 O2 + UO2+ + 1.73 NH3 log_k 27.2932 - -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) -# Enthalpy of formation: -398.5 kJ/mol + -delta_H -169.085 kJ/mol # Calculated enthalpy of reaction UN1.73(alpha) +# Enthalpy of formation: -398.5 kJ/mol -analytic 1.0012e+1 1.0398e-2 8.9348e+3 -6.3817e+0 1.5172e+2 # -Range: 0-200 UO2(AsO3)2 UO2(AsO3)2 + 2 H2O = UO2+2 + 2 H2AsO4- log_k 6.9377 - -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 -# Enthalpy of formation: -2156.6 kJ/mol + -delta_H -109.843 kJ/mol # Calculated enthalpy of reaction UO2(AsO3)2 +# Enthalpy of formation: -2156.6 kJ/mol -analytic -1.605e+2 -6.6472e-2 8.2129e+3 6.4533e+1 1.282e+2 # -Range: 0-300 UO2(IO3)2 UO2(IO3)2 = UO2+2 + 2 IO3- log_k -7.2871 - -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 -# Enthalpy of formation: -1461.28 kJ/mol + -delta_H -0.3862 kJ/mol # Calculated enthalpy of reaction UO2(IO3)2 +# Enthalpy of formation: -1461.28 kJ/mol -analytic -2.7047e+1 -1.4267e-2 -1.5055e+1 9.7226e+0 -2.464e-1 # -Range: 0-200 UO2(NO3)2 UO2(NO3)2 = UO2+2 + 2 NO3- log_k 11.9598 - -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 -# Enthalpy of formation: -1351 kJ/mol + -delta_H -81.6219 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2 +# Enthalpy of formation: -1351 kJ/mol -analytic -1.2216e+1 -1.1261e-2 3.9895e+3 5.7166e+0 6.7751e+1 # -Range: 0-200 UO2(NO3)2:2H2O UO2(NO3)2:2H2O = UO2+2 + 2 H2O + 2 NO3- log_k 4.9446 - -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O -# Enthalpy of formation: -1978.7 kJ/mol + -delta_H -25.5995 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:2H2O +# Enthalpy of formation: -1978.7 kJ/mol -analytic -1.3989e+2 -5.213e-2 4.3758e+3 5.8868e+1 6.8322e+1 # -Range: 0-300 UO2(NO3)2:3H2O UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O log_k 3.7161 - -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O -# Enthalpy of formation: -2280.4 kJ/mol + -delta_H -9.73686 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:3H2O +# Enthalpy of formation: -2280.4 kJ/mol -analytic -1.5037e+2 -5.2234e-2 4.0783e+3 6.3024e+1 6.3682e+1 # -Range: 0-300 UO2(NO3)2:6H2O UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O log_k 2.3189 - -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O -# Enthalpy of formation: -3167.5 kJ/mol + -delta_H 19.8482 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:6H2O +# Enthalpy of formation: -3167.5 kJ/mol -analytic -1.4019e+2 -4.3682e-2 2.7842e+3 5.907e+1 4.3486e+1 # -Range: 0-300 UO2(NO3)2:H2O UO2(NO3)2:H2O = H2O + UO2+2 + 2 NO3- log_k 8.5103 - -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O -# Enthalpy of formation: -1664 kJ/mol + -delta_H -54.4602 kJ/mol # Calculated enthalpy of reaction UO2(NO3)2:H2O +# Enthalpy of formation: -1664 kJ/mol -analytic -3.7575e+1 -1.1342e-2 3.7548e+3 1.4899e+1 6.3776e+1 # -Range: 0-200 UO2(OH)2(beta) UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O log_k 4.9457 - -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) -# Enthalpy of formation: -1533.8 kJ/mol + -delta_H -56.8767 kJ/mol # Calculated enthalpy of reaction UO2(OH)2(beta) +# Enthalpy of formation: -1533.8 kJ/mol -analytic -1.7478e+1 -1.6806e-3 3.4226e+3 4.626e+0 5.3412e+1 # -Range: 0-300 UO2(PO3)2 UO2(PO3)2 + 2 H2O = UO2+2 + 2 H+ + 2 HPO4-2 log_k -16.2805 - -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 -# Enthalpy of formation: -2973 kJ/mol + -delta_H -58.4873 kJ/mol # Calculated enthalpy of reaction UO2(PO3)2 +# Enthalpy of formation: -2973 kJ/mol -analytic -3.2995e+2 -1.3747e-1 8.0652e+3 1.3237e+2 1.2595e+2 # -Range: 0-300 UO2(am) UO2 + 4 H+ = U+4 + 2 H2O log_k 0.1091 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2(am) +# Enthalpy of formation: 0 kcal/mol UO2.25 UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O log_k -4.8193 - -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 -# Enthalpy of formation: -1128.3 kJ/mol + -delta_H -37.1614 kJ/mol # Calculated enthalpy of reaction UO2.25 +# Enthalpy of formation: -1128.3 kJ/mol -analytic -1.9073e+2 -4.1793e-2 7.3391e+3 7.0213e+1 1.1457e+2 # -Range: 0-300 UO2.25(beta) UO2.25 + 2.5 H+ = 0.5 U+4 + 0.5 UO2+ + 1.25 H2O log_k -4.7593 - -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) -# Enthalpy of formation: -1127.4 kJ/mol + -delta_H -38.0614 kJ/mol # Calculated enthalpy of reaction UO2.25(beta) +# Enthalpy of formation: -1127.4 kJ/mol -analytic -3.6654e+1 -2.4013e-3 2.9632e+3 9.1625e+0 4.6249e+1 # -Range: 0-300 @@ -17094,8 +17094,8 @@ UO2.3333(beta) # UO2.3333 +8.0000 H+ = + 0.3333 O2 + 2.0000 U++++ + 4.0000 H2O (UO2.3333)2 + 8 H+ = 0.3333 O2 + 2 U+4 + 4 H2O log_k -27.7177 - -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) -# Enthalpy of formation: -1142 kJ/mol + -delta_H -1187.8 kJ/mol # Calculated enthalpy of reaction UO2.3333(beta) +# Enthalpy of formation: -1142 kJ/mol -analytic -7.479e+0 -6.8382e-4 -2.7277e+3 -7.2107e+0 6.1873e+5 # -Range: 0-300 @@ -17103,1055 +17103,1055 @@ UO2.6667 # UO2.6667 +8.0000 H+ = + 0.6667 O2 + 2.0000 U++++ + 4.0000 H2O (UO2.6667)2 + 8 H+ = 0.6667 O2 + 2 U+4 + 4 H2O log_k -43.6051 - -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 -# Enthalpy of formation: -1191.6 kJ/mol + -delta_H -1142.24 kJ/mol # Calculated enthalpy of reaction UO2.6667 +# Enthalpy of formation: -1191.6 kJ/mol -analytic 1.2095e+2 2.0118e-2 -1.4968e+4 -5.3552e+1 1.0813e+6 # -Range: 0-300 UO2Br2 UO2Br2 = UO2+2 + 2 Br- log_k 16.5103 - -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 -# Enthalpy of formation: -1137.4 kJ/mol + -delta_H -124.607 kJ/mol # Calculated enthalpy of reaction UO2Br2 +# Enthalpy of formation: -1137.4 kJ/mol -analytic -1.4876e+2 -6.2715e-2 9.02e+3 6.2108e+1 1.4079e+2 # -Range: 0-300 UO2Br2:3H2O UO2Br2:3H2O = UO2+2 + 2 Br- + 3 H2O log_k 9.4113 - -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O -# Enthalpy of formation: -2058 kJ/mol + -delta_H -61.5217 kJ/mol # Calculated enthalpy of reaction UO2Br2:3H2O +# Enthalpy of formation: -2058 kJ/mol -analytic -6.8507e+1 -1.6834e-2 5.1409e+3 2.6546e+1 8.7324e+1 # -Range: 0-200 UO2Br2:H2O UO2Br2:H2O = H2O + UO2+2 + 2 Br- log_k 12.1233 - -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O -# Enthalpy of formation: -1455.9 kJ/mol + -delta_H -91.945 kJ/mol # Calculated enthalpy of reaction UO2Br2:H2O +# Enthalpy of formation: -1455.9 kJ/mol -analytic -1.7519e+1 -1.6603e-2 4.3544e+3 8.0748e+0 7.395e+1 # -Range: 0-200 UO2BrOH:2H2O UO2BrOH:2H2O + H+ = Br- + UO2+2 + 3 H2O log_k 4.2026 - -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O -# Enthalpy of formation: -1958.2 kJ/mol + -delta_H -39.8183 kJ/mol # Calculated enthalpy of reaction UO2BrOH:2H2O +# Enthalpy of formation: -1958.2 kJ/mol -analytic -8.3411e+1 -1.0024e-2 5.0411e+3 2.9781e+1 8.5633e+1 # -Range: 0-200 UO2CO3 UO2CO3 + H+ = HCO3- + UO2+2 log_k -4.1267 - -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 -# Enthalpy of formation: -1689.65 kJ/mol + -delta_H -19.2872 kJ/mol # Calculated enthalpy of reaction UO2CO3 +# Enthalpy of formation: -1689.65 kJ/mol -analytic -4.4869e+1 -1.1541e-2 1.9475e+3 1.5215e+1 3.3086e+1 # -Range: 0-200 UO2Cl UO2Cl = Cl- + UO2+ log_k -0.5154 - -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl -# Enthalpy of formation: -1171.1 kJ/mol + -delta_H -21.1067 kJ/mol # Calculated enthalpy of reaction UO2Cl +# Enthalpy of formation: -1171.1 kJ/mol -analytic -7.3291e+1 -2.594e-2 2.5753e+3 2.9038e+1 4.0207e+1 # -Range: 0-300 UO2Cl2 UO2Cl2 = UO2+2 + 2 Cl- log_k 12.1394 - -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 -# Enthalpy of formation: -1243.6 kJ/mol + -delta_H -109.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2 +# Enthalpy of formation: -1243.6 kJ/mol -analytic -1.6569e+2 -6.6249e-2 8.692e+3 6.8055e+1 1.3568e+2 # -Range: 0-300 UO2Cl2:3H2O UO2Cl2:3H2O = UO2+2 + 2 Cl- + 3 H2O log_k 5.6163 - -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O -# Enthalpy of formation: -2164.8 kJ/mol + -delta_H -45.8743 kJ/mol # Calculated enthalpy of reaction UO2Cl2:3H2O +# Enthalpy of formation: -2164.8 kJ/mol -analytic -8.4932e+1 -2.0867e-2 4.7594e+3 3.2654e+1 8.085e+1 # -Range: 0-200 UO2Cl2:H2O UO2Cl2:H2O = H2O + UO2+2 + 2 Cl- log_k 8.288 - -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O -# Enthalpy of formation: -1559.8 kJ/mol + -delta_H -79.1977 kJ/mol # Calculated enthalpy of reaction UO2Cl2:H2O +# Enthalpy of formation: -1559.8 kJ/mol -analytic -3.4458e+1 -2.063e-2 4.1231e+3 1.417e+1 7.0029e+1 # -Range: 0-200 UO2ClOH:2H2O UO2ClOH:2H2O + H+ = Cl- + UO2+2 + 3 H2O log_k 2.3064 - -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O -# Enthalpy of formation: -2010.4 kJ/mol + -delta_H -33.1947 kJ/mol # Calculated enthalpy of reaction UO2ClOH:2H2O +# Enthalpy of formation: -2010.4 kJ/mol -analytic -9.1834e+1 -1.2041e-2 4.9131e+3 3.2835e+1 8.3462e+1 # -Range: 0-200 UO2F2 UO2F2 = UO2+2 + 2 F- log_k -7.2302 - -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 -# Enthalpy of formation: -1653.5 kJ/mol + -delta_H -36.1952 kJ/mol # Calculated enthalpy of reaction UO2F2 +# Enthalpy of formation: -1653.5 kJ/mol -analytic -2.0303e+2 -7.1028e-2 5.9356e+3 7.9627e+1 9.2679e+1 # -Range: 0-300 UO2F2:3H2O UO2F2:3H2O = UO2+2 + 2 F- + 3 H2O log_k -7.3692 - -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O -# Enthalpy of formation: -2534.39 kJ/mol + -delta_H -12.8202 kJ/mol # Calculated enthalpy of reaction UO2F2:3H2O +# Enthalpy of formation: -2534.39 kJ/mol -analytic -1.0286e+2 -2.1223e-2 3.4855e+3 3.642e+1 5.9224e+1 # -Range: 0-200 UO2FOH UO2FOH + H+ = F- + H2O + UO2+2 log_k -1.8426 - -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH -# Enthalpy of formation: -1598.48 kJ/mol + -delta_H -41.7099 kJ/mol # Calculated enthalpy of reaction UO2FOH +# Enthalpy of formation: -1598.48 kJ/mol -analytic -4.9229e+1 -1.1984e-2 3.2086e+3 1.6244e+1 5.4503e+1 # -Range: 0-200 UO2FOH:2H2O UO2FOH:2H2O + H+ = F- + UO2+2 + 3 H2O log_k -2.6606 - -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O -# Enthalpy of formation: -2190.01 kJ/mol + -delta_H -21.8536 kJ/mol # Calculated enthalpy of reaction UO2FOH:2H2O +# Enthalpy of formation: -2190.01 kJ/mol -analytic -1.0011e+2 -1.2203e-2 4.5446e+3 3.469e+1 7.7208e+1 # -Range: 0-200 UO2FOH:H2O UO2FOH:H2O + H+ = F- + UO2+2 + 2 H2O log_k -2.2838 - -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O -# Enthalpy of formation: -1894.5 kJ/mol + -delta_H -31.5243 kJ/mol # Calculated enthalpy of reaction UO2FOH:H2O +# Enthalpy of formation: -1894.5 kJ/mol -analytic -7.4628e+1 -1.2086e-2 3.8625e+3 2.5456e+1 6.5615e+1 # -Range: 0-200 UO2HPO4 UO2HPO4 = HPO4-2 + UO2+2 log_k -12.6782 - -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UO2HPO4 +# Enthalpy of formation: 0 kcal/mol UO2HPO4:4H2O UO2HPO4:4H2O = HPO4-2 + UO2+2 + 4 H2O log_k -13.0231 - -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O -# Enthalpy of formation: -3469.97 kJ/mol + -delta_H 15.5327 kJ/mol # Calculated enthalpy of reaction UO2HPO4:4H2O +# Enthalpy of formation: -3469.97 kJ/mol -analytic -1.1784e+2 -1.9418e-2 2.7547e+3 4.0963e+1 4.6818e+1 # -Range: 0-200 UO2SO3 UO2SO3 = SO3-2 + UO2+2 log_k -15.9812 - -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 -# Enthalpy of formation: -1661 kJ/mol + -delta_H 6.4504 kJ/mol # Calculated enthalpy of reaction UO2SO3 +# Enthalpy of formation: -1661 kJ/mol -analytic 2.5751e+1 -1.3871e-2 -3.0305e+3 -1.109e+1 -5.147e+1 # -Range: 0-200 UO2SO4 UO2SO4 = SO4-2 + UO2+2 log_k 1.9681 - -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 -# Enthalpy of formation: -1845.14 kJ/mol + -delta_H -83.4616 kJ/mol # Calculated enthalpy of reaction UO2SO4 +# Enthalpy of formation: -1845.14 kJ/mol -analytic -1.5677e+2 -6.531e-2 6.7411e+3 6.2867e+1 1.0523e+2 # -Range: 0-300 UO2SO4:2.5H2O UO2SO4:2.5H2O = SO4-2 + UO2+2 + 2.5 H2O log_k -1.4912 - -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O -# Enthalpy of formation: -2607 kJ/mol + -delta_H -36.1984 kJ/mol # Calculated enthalpy of reaction UO2SO4:2.5H2O +# Enthalpy of formation: -2607 kJ/mol -analytic -4.8908e+1 -1.3445e-2 2.8658e+3 1.6894e+1 4.8683e+1 # -Range: 0-200 UO2SO4:3.5H2O UO2SO4:3.5H2O = SO4-2 + UO2+2 + 3.5 H2O log_k -1.4805 - -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O -# Enthalpy of formation: -2901.6 kJ/mol + -delta_H -27.4367 kJ/mol # Calculated enthalpy of reaction UO2SO4:3.5H2O +# Enthalpy of formation: -2901.6 kJ/mol -analytic -7.418e+1 -1.3565e-2 3.5963e+3 2.6136e+1 6.1096e+1 # -Range: 0-200 UO2SO4:3H2O UO2SO4:3H2O = SO4-2 + UO2+2 + 3 H2O log_k -1.4028 - -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O -# Enthalpy of formation: -2751.5 kJ/mol + -delta_H -34.6176 kJ/mol # Calculated enthalpy of reaction UO2SO4:3H2O +# Enthalpy of formation: -2751.5 kJ/mol -analytic -5.0134e+1 -1.0321e-2 3.0505e+3 1.6799e+1 5.1818e+1 # -Range: 0-200 UO2SO4:H2O UO2SO4:H2O = H2O + SO4-2 + UO2+2 log_k -6.0233 - -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O -# Enthalpy of formation: -519.9 kcal/mol + -delta_H -39.1783 kJ/mol # Calculated enthalpy of reaction UO2SO4:H2O +# Enthalpy of formation: -519.9 kcal/mol -analytic -1.8879e+2 -6.9827e-2 5.5636e+3 7.4717e+1 8.687e+1 # -Range: 0-300 UO3(alpha) UO3 + 2 H+ = H2O + UO2+2 log_k 8.6391 - -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) -# Enthalpy of formation: -1217.5 kJ/mol + -delta_H -87.3383 kJ/mol # Calculated enthalpy of reaction UO3(alpha) +# Enthalpy of formation: -1217.5 kJ/mol -analytic -1.4099e+1 -1.9063e-3 4.7742e+3 2.9478e+0 7.4501e+1 # -Range: 0-300 UO3(beta) UO3 + 2 H+ = H2O + UO2+2 log_k 8.3095 - -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) -# Enthalpy of formation: -1220.3 kJ/mol + -delta_H -84.5383 kJ/mol # Calculated enthalpy of reaction UO3(beta) +# Enthalpy of formation: -1220.3 kJ/mol -analytic -1.2298e+1 -1.78e-3 4.5621e+3 2.3593e+0 7.1191e+1 # -Range: 0-300 UO3(gamma) UO3 + 2 H+ = H2O + UO2+2 log_k 7.7073 - -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) -# Enthalpy of formation: -1223.8 kJ/mol + -delta_H -81.0383 kJ/mol # Calculated enthalpy of reaction UO3(gamma) +# Enthalpy of formation: -1223.8 kJ/mol -analytic -1.1573e+1 -2.356e-3 4.3124e+3 2.2305e+0 6.7294e+1 # -Range: 0-300 UO3:.9H2O(alpha) UO3:.9H2O + 2 H+ = UO2+2 + 1.9 H2O log_k 5.0167 - -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) -# Enthalpy of formation: -1506.3 kJ/mol + -delta_H -55.7928 kJ/mol # Calculated enthalpy of reaction UO3:.9H2O(alpha) +# Enthalpy of formation: -1506.3 kJ/mol -analytic -6.9286e+1 -3.0624e-3 5.5984e+3 2.2809e+1 9.5092e+1 # -Range: 0-200 UO3:2H2O UO3:2H2O + 2 H+ = UO2+2 + 3 H2O log_k 4.8333 - -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O -# Enthalpy of formation: -1826.1 kJ/mol + -delta_H -50.415 kJ/mol # Calculated enthalpy of reaction UO3:2H2O +# Enthalpy of formation: -1826.1 kJ/mol -analytic -5.953e+1 -9.8107e-3 4.4975e+3 2.1098e+1 7.0196e+1 # -Range: 0-300 UOBr2 UOBr2 + 2 H+ = H2O + U+4 + 2 Br- log_k 7.9722 - -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 -# Enthalpy of formation: -973.6 kJ/mol + -delta_H -146.445 kJ/mol # Calculated enthalpy of reaction UOBr2 +# Enthalpy of formation: -973.6 kJ/mol -analytic -2.0747e+2 -7.05e-2 1.1746e+4 7.9629e+1 1.8334e+2 # -Range: 0-300 UOBr3 UOBr3 + H2O = UO2+ + 2 H+ + 3 Br- log_k 23.5651 - -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 -# Enthalpy of formation: -954 kJ/mol + -delta_H -149.799 kJ/mol # Calculated enthalpy of reaction UOBr3 +# Enthalpy of formation: -954 kJ/mol -analytic -2.0001e+2 -8.4632e-2 1.1381e+4 8.5102e+1 1.7765e+2 # -Range: 0-300 UOCl UOCl + 2 H+ = Cl- + H2O + U+3 log_k 10.3872 - -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl -# Enthalpy of formation: -833.9 kJ/mol + -delta_H -108.118 kJ/mol # Calculated enthalpy of reaction UOCl +# Enthalpy of formation: -833.9 kJ/mol -analytic -1.1989e+2 -4.0791e-2 8.0834e+3 4.66e+1 1.2617e+2 # -Range: 0-300 UOCl2 UOCl2 + 2 H+ = H2O + U+4 + 2 Cl- log_k 5.4559 - -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 -# Enthalpy of formation: -1069.3 kJ/mol + -delta_H -141.898 kJ/mol # Calculated enthalpy of reaction UOCl2 +# Enthalpy of formation: -1069.3 kJ/mol -analytic -2.2096e+2 -7.3329e-2 1.1858e+4 8.425e+1 1.8509e+2 # -Range: 0-300 UOCl3 UOCl3 + H2O = UO2+ + 2 H+ + 3 Cl- log_k 12.637 - -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 -# Enthalpy of formation: -1140 kJ/mol + -delta_H -100.528 kJ/mol # Calculated enthalpy of reaction UOCl3 +# Enthalpy of formation: -1140 kJ/mol -analytic -2.1934e+2 -8.8639e-2 9.3198e+3 9.1775e+1 1.4549e+2 # -Range: 0-300 UOF2 UOF2 + 2 H+ = H2O + U+4 + 2 F- log_k -18.1473 - -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 -# Enthalpy of formation: -1504.6 kJ/mol + -delta_H -43.1335 kJ/mol # Calculated enthalpy of reaction UOF2 +# Enthalpy of formation: -1504.6 kJ/mol -analytic -6.9471e+1 -2.6188e-2 2.5576e+3 2.0428e+1 4.3454e+1 # -Range: 0-200 UOF2:H2O UOF2:H2O + 2 H+ = U+4 + 2 F- + 2 H2O log_k -18.7019 - -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O -# Enthalpy of formation: -1802 kJ/mol + -delta_H -31.5719 kJ/mol # Calculated enthalpy of reaction UOF2:H2O +# Enthalpy of formation: -1802 kJ/mol -analytic -9.501e+1 -2.6355e-2 3.1474e+3 2.9746e+1 5.348e+1 # -Range: 0-200 UOF4 UOF4 + H2O = UO2+2 + 2 H+ + 4 F- log_k 4.5737 - -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 -# Enthalpy of formation: -1924.6 kJ/mol + -delta_H -149.952 kJ/mol # Calculated enthalpy of reaction UOF4 +# Enthalpy of formation: -1924.6 kJ/mol -analytic -5.9731e+0 -3.8581e-2 4.6903e+3 2.5464e+0 7.9649e+1 # -Range: 0-200 UOFOH UOFOH + 3 H+ = F- + U+4 + 2 H2O log_k -8.9274 - -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH -# Enthalpy of formation: -1426.7 kJ/mol + -delta_H -71.5243 kJ/mol # Calculated enthalpy of reaction UOFOH +# Enthalpy of formation: -1426.7 kJ/mol -analytic -9.2412e+1 -1.7293e-2 5.815e+3 2.794e+1 9.8779e+1 # -Range: 0-200 UOFOH:.5H2O UOFOH:.5H2O + H+ + 0.5 O2 = F- + UO2+2 + 1.5 H2O log_k 24.5669 - -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O -# Enthalpy of formation: -1576.1 kJ/mol + -delta_H -200.938 kJ/mol # Calculated enthalpy of reaction UOFOH:.5H2O +# Enthalpy of formation: -1576.1 kJ/mol -analytic -1.1024e+1 -7.718e-3 1.0019e+4 1.7305e+0 1.7014e+2 # -Range: 0-200 UP UP + 2 O2 + H+ = HPO4-2 + U+3 log_k 233.4928 - -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP -# Enthalpy of formation: -269.8 kJ/mol + -delta_H -1487.11 kJ/mol # Calculated enthalpy of reaction UP +# Enthalpy of formation: -269.8 kJ/mol -analytic -2.1649e+2 -9.0873e-2 8.3804e+4 8.1649e+1 -5.4044e+5 # -Range: 0-300 UP2 UP2 + 3.25 O2 + 1.5 H2O = H+ + U+3 + 2 HPO4-2 log_k 360.5796 - -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 -# Enthalpy of formation: -304 kJ/mol + -delta_H -2301.07 kJ/mol # Calculated enthalpy of reaction UP2 +# Enthalpy of formation: -304 kJ/mol -analytic -2.4721e+2 -1.5005e-1 1.2243e+5 9.9521e+1 -3.9706e+5 # -Range: 0-300 UP2O7 UP2O7 + H2O = U+4 + 2 HPO4-2 log_k -32.9922 - -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 -# Enthalpy of formation: -2852 kJ/mol + -delta_H -37.5256 kJ/mol # Calculated enthalpy of reaction UP2O7 +# Enthalpy of formation: -2852 kJ/mol -analytic -3.591e+2 -1.3819e-1 7.6509e+3 1.3804e+2 1.1949e+2 # -Range: 0-300 UP2O7:20H2O UP2O7:20H2O = U+4 + 2 HPO4-2 + 19 H2O log_k -28.63 - -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction UP2O7:20H2O +# Enthalpy of formation: 0 kcal/mol UPO5 UPO5 + H2O = H+ + HPO4-2 + UO2+ log_k -19.5754 - -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 -# Enthalpy of formation: -2064 kJ/mol + -delta_H 32.6294 kJ/mol # Calculated enthalpy of reaction UPO5 +# Enthalpy of formation: -2064 kJ/mol -analytic -1.5316e+2 -6.0911e-2 7.3255e+2 6.0317e+1 1.1476e+1 # -Range: 0-300 US US + 2 H+ + 0.25 O2 = 0.5 H2O + HS- + U+3 log_k 46.6547 - -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US -# Enthalpy of formation: -322.2 kJ/mol + -delta_H -322.894 kJ/mol # Calculated enthalpy of reaction US +# Enthalpy of formation: -322.2 kJ/mol -analytic -1.0845e+2 -4.0538e-2 1.8749e+4 4.2147e+1 2.9259e+2 # -Range: 0-300 US1.9 US1.9 + 1.9 H+ = 0.2 U+3 + 0.8 U+4 + 1.9 HS- log_k -2.2816 - -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 -# Enthalpy of formation: -509.9 kJ/mol + -delta_H -91.486 kJ/mol # Calculated enthalpy of reaction US1.9 +# Enthalpy of formation: -509.9 kJ/mol -analytic -2.0534e+2 -6.839e-2 8.8888e+3 7.8243e+1 1.3876e+2 # -Range: 0-300 US2 US2 + 2 H+ = U+4 + 2 HS- log_k -2.3324 - -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 -# Enthalpy of formation: -520.4 kJ/mol + -delta_H -103.017 kJ/mol # Calculated enthalpy of reaction US2 +# Enthalpy of formation: -520.4 kJ/mol -analytic -2.1819e+2 -7.1522e-2 9.7782e+3 8.2586e+1 1.5264e+2 # -Range: 0-300 US3 US3 + 2 H2O = H+ + UO2+2 + 3 HS- log_k -16.637 - -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 -# Enthalpy of formation: -539.6 kJ/mol + -delta_H 43.9515 kJ/mol # Calculated enthalpy of reaction US3 +# Enthalpy of formation: -539.6 kJ/mol -analytic -2.3635e+2 -9.5877e-2 1.917e+3 9.7726e+1 2.9982e+1 # -Range: 0-300 USb USb + 3 H+ + 1.5 O2 = Sb(OH)3 + U+3 log_k 176.0723 - -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb -# Enthalpy of formation: -138.5 kJ/mol + -delta_H -1106.19 kJ/mol # Calculated enthalpy of reaction USb +# Enthalpy of formation: -138.5 kJ/mol USb2 USb2 + 3 H+ + 2.25 O2 + 1.5 H2O = U+3 + 2 Sb(OH)3 log_k 223.1358 - -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 -# Enthalpy of formation: -173.6 kJ/mol + -delta_H -1407.02 kJ/mol # Calculated enthalpy of reaction USb2 +# Enthalpy of formation: -173.6 kJ/mol Uranium-selenide 1 USe + 1.75 O2 + H+ = 0.5 H2O + SeO3-2 + U+3 log_k 125.6086 - -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide -# Enthalpy of formation: -275.7 kJ/mol + -delta_H -844.278 kJ/mol # Calculated enthalpy of reaction Uranium-selenide +# Enthalpy of formation: -275.7 kJ/mol -analytic -1.0853e+2 -7.6251e-2 4.323e+4 4.5189e+1 6.746e+2 # -Range: 0-300 USe2(alpha) USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 log_k 125.4445 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) -# Enthalpy of formation: -427 kJ/mol + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(alpha) +# Enthalpy of formation: -427 kJ/mol -analytic -2.0454e+2 -1.4191e-1 4.6114e+4 8.7906e+1 7.1963e+2 # -Range: 0-300 USe2(beta) USe2 + 2.75 O2 + 0.5 H2O = H+ + U+3 + 2 SeO3-2 log_k 125.2868 - -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) -# Enthalpy of formation: -427 kJ/mol + -delta_H -904.199 kJ/mol # Calculated enthalpy of reaction USe2(beta) +# Enthalpy of formation: -427 kJ/mol -analytic -2.0334e+2 -1.4147e-1 4.6082e+4 8.7349e+1 7.1913e+2 # -Range: 0-300 USe3 USe3 + 3.75 O2 + 1.5 H2O = U+3 + 3 H+ + 3 SeO3-2 log_k 147.2214 - -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 -# Enthalpy of formation: -452 kJ/mol + -delta_H -1090.42 kJ/mol # Calculated enthalpy of reaction USe3 +# Enthalpy of formation: -452 kJ/mol -analytic 4.9201e+2 -1.372e-2 3.2168e+4 -1.8131e+2 5.4609e+2 # -Range: 0-200 Umangite Cu3Se2 = Cu+2 + 2 Cu+ + 2 Se-2 log_k -93.8412 - -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite -# Enthalpy of formation: -25 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Umangite +# Enthalpy of formation: -25 kcal/mol -analytic -7.2308e+1 -2.2566e-3 -2.0738e+4 1.9677e+1 -3.5214e+2 # -Range: 0-200 Uraninite UO2 + 4 H+ = U+4 + 2 H2O log_k -4.8372 - -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite -# Enthalpy of formation: -1085 kJ/mol + -delta_H -77.8767 kJ/mol # Calculated enthalpy of reaction Uraninite +# Enthalpy of formation: -1085 kJ/mol -analytic -7.5776e+1 -1.0558e-2 5.9677e+3 2.1853e+1 9.3142e+1 # -Range: 0-300 Uranocircite Ba(UO2)2(PO4)2 + 2 H+ = Ba+2 + 2 HPO4-2 + 2 UO2+2 log_k -19.8057 - -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite -# Enthalpy of formation: -1215.94 kcal/mol + -delta_H -72.3317 kJ/mol # Calculated enthalpy of reaction Uranocircite +# Enthalpy of formation: -1215.94 kcal/mol -analytic -3.6843e+1 -4.3076e-2 1.2427e+3 1.0384e+1 2.1115e+1 # -Range: 0-200 Uranophane Ca(UO2)2(SiO3)2(OH)2 + 6 H+ = Ca+2 + 2 SiO2 + 2 UO2+2 + 4 H2O log_k 17.285 - -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Uranophane +# Enthalpy of formation: 0 kcal/mol V V + 3 H+ + 0.75 O2 = V+3 + 1.5 H2O log_k 106.9435 - -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V -# Enthalpy of formation: 0 kJ/mol + -delta_H -680.697 kJ/mol # Calculated enthalpy of reaction V +# Enthalpy of formation: 0 kJ/mol -analytic -1.0508e+2 -2.1334e-2 4.0364e+4 3.5012e+1 -3.229e+5 # -Range: 0-300 V2O4 V2O4 + 4 H+ = 2 H2O + 2 VO+2 log_k 8.5719 - -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 -# Enthalpy of formation: -1427.31 kJ/mol + -delta_H -117.564 kJ/mol # Calculated enthalpy of reaction V2O4 +# Enthalpy of formation: -1427.31 kJ/mol -analytic -1.4429e+2 -3.7423e-2 9.7046e+3 5.3125e+1 1.5147e+2 # -Range: 0-300 V3O5 V3O5 + 8 H+ = VO+2 + 2 V+3 + 4 H2O log_k 13.4312 - -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 -# Enthalpy of formation: -1933.17 kJ/mol + -delta_H -218.857 kJ/mol # Calculated enthalpy of reaction V3O5 +# Enthalpy of formation: -1933.17 kJ/mol -analytic -1.7652e+2 -2.1959e-2 1.6814e+4 5.6618e+1 2.8559e+2 # -Range: 0-200 V4O7 V4O7 + 10 H+ = 2 V+3 + 2 VO+2 + 5 H2O log_k 18.7946 - -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 -# Enthalpy of formation: -2639.56 kJ/mol + -delta_H -284.907 kJ/mol # Calculated enthalpy of reaction V4O7 +# Enthalpy of formation: -2639.56 kJ/mol -analytic -2.2602e+2 -3.0261e-2 2.1667e+4 7.3214e+1 3.68e+2 # -Range: 0-200 Vaesite NiS2 + H2O = 0.25 H+ + 0.25 SO4-2 + Ni+2 + 1.75 HS- log_k -26.7622 - -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite -# Enthalpy of formation: -32.067 kcal/mol + -delta_H 110.443 kJ/mol # Calculated enthalpy of reaction Vaesite +# Enthalpy of formation: -32.067 kcal/mol -analytic 1.6172e+1 -2.2673e-2 -8.2514e+3 -3.4392e+0 -1.4013e+2 # -Range: 0-200 Vivianite Fe3(PO4)2:8H2O + 2 H+ = 2 HPO4-2 + 3 Fe+2 + 8 H2O log_k -4.7237 - -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Vivianite +# Enthalpy of formation: 0 kcal/mol W W + 1.5 O2 + H2O = WO4-2 + 2 H+ log_k 123.4334 - -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W -# Enthalpy of formation: 0 kJ/mol + -delta_H -771.668 kJ/mol # Calculated enthalpy of reaction W +# Enthalpy of formation: 0 kJ/mol -analytic -1.0433e+2 -6.947e-2 4.0134e+4 4.5993e+1 6.2629e+2 # -Range: 0-300 Wairakite CaAl2Si4O10(OH)4 + 8 H+ = Ca+2 + 2 Al+3 + 4 SiO2 + 6 H2O log_k 18.0762 - -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite -# Enthalpy of formation: -1579.33 kcal/mol + -delta_H -237.781 kJ/mol # Calculated enthalpy of reaction Wairakite +# Enthalpy of formation: -1579.33 kcal/mol -analytic -1.7914e+1 3.2944e-3 2.2782e+4 -9.0981e+0 -1.6934e+6 # -Range: 0-300 Weeksite K2(UO2)2(Si2O5)3:4H2O + 6 H+ = 2 K+ + 2 UO2+2 + 6 SiO2 + 7 H2O log_k 15.375 - -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Weeksite +# Enthalpy of formation: 0 kcal/mol Whitlockite Ca3(PO4)2 + 2 H+ = 2 HPO4-2 + 3 Ca+2 log_k -4.2249 - -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite -# Enthalpy of formation: -4096.77 kJ/mol + -delta_H -116.645 kJ/mol # Calculated enthalpy of reaction Whitlockite +# Enthalpy of formation: -4096.77 kJ/mol -analytic -5.3543e+2 -1.8842e-1 1.7176e+4 2.1406e+2 2.6817e+2 # -Range: 0-300 Wilkmanite Ni3Se4 + H2O = 0.5 O2 + 2 H+ + 3 Ni+2 + 4 Se-2 log_k -152.8793 - -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite -# Enthalpy of formation: -60.285 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Wilkmanite +# Enthalpy of formation: -60.285 kcal/mol -analytic -1.9769e+2 -4.9968e-2 -2.8208e+4 6.2863e+1 -1.1322e+5 # -Range: 0-300 Witherite BaCO3 + H+ = Ba+2 + HCO3- log_k -2.9965 - -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite -# Enthalpy of formation: -297.5 kcal/mol + -delta_H 17.1628 kJ/mol # Calculated enthalpy of reaction Witherite +# Enthalpy of formation: -297.5 kcal/mol -analytic -1.2585e+2 -4.4315e-2 2.0227e+3 5.2239e+1 3.16e+1 # -Range: 0-300 Wollastonite CaSiO3 + 2 H+ = Ca+2 + H2O + SiO2 log_k 13.7605 - -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite -# Enthalpy of formation: -389.59 kcal/mol + -delta_H -76.5756 kJ/mol # Calculated enthalpy of reaction Wollastonite +# Enthalpy of formation: -389.59 kcal/mol -analytic 3.0931e+1 6.7466e-3 5.1749e+3 -1.3209e+1 -3.4579e+5 # -Range: 0-300 Wurtzite ZnS + H+ = HS- + Zn+2 log_k -9.1406 - -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite -# Enthalpy of formation: -45.85 kcal/mol + -delta_H 22.3426 kJ/mol # Calculated enthalpy of reaction Wurtzite +# Enthalpy of formation: -45.85 kcal/mol -analytic -1.5446e+2 -4.8874e-2 2.4551e+3 6.1278e+1 3.8355e+1 # -Range: 0-300 Wustite Fe.947O + 2 H+ = 0.106 Fe+3 + 0.841 Fe+2 + H2O log_k 12.4113 - -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite -# Enthalpy of formation: -266.265 kJ/mol + -delta_H -102.417 kJ/mol # Calculated enthalpy of reaction Wustite +# Enthalpy of formation: -266.265 kJ/mol -analytic -7.6919e+1 -1.8433e-2 7.3823e+3 2.8312e+1 1.1522e+2 # -Range: 0-300 Xonotlite Ca6Si6O17(OH)2 + 12 H+ = 6 Ca+2 + 6 SiO2 + 7 H2O log_k 91.8267 - -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite -# Enthalpy of formation: -2397.25 kcal/mol + -delta_H -495.457 kJ/mol # Calculated enthalpy of reaction Xonotlite +# Enthalpy of formation: -2397.25 kcal/mol -analytic 1.608e+3 3.7309e-1 -2.2548e+4 -6.2716e+2 -3.8346e+2 # -Range: 0-200 Y Y + 3 H+ + 0.75 O2 = Y+3 + 1.5 H2O log_k 184.5689 - -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y -# Enthalpy of formation: 0 kJ/mol + -delta_H -1134.7 kJ/mol # Calculated enthalpy of reaction Y +# Enthalpy of formation: 0 kJ/mol -analytic -6.2641e+1 -2.8062e-2 5.9667e+4 2.2394e+1 9.3107e+2 # -Range: 0-300 Yb Yb + 2 H+ + 0.5 O2 = H2O + Yb+2 log_k 137.193 - -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb -# Enthalpy of formation: 0 kJ/mol + -delta_H -810.303 kJ/mol # Calculated enthalpy of reaction Yb +# Enthalpy of formation: 0 kJ/mol -analytic -7.4712e+1 -2.0993e-2 4.4129e+4 2.8341e+1 6.8862e+2 # -Range: 0-300 Yb(OH)3 Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O log_k 14.6852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3 +# Enthalpy of formation: 0 kcal/mol Yb(OH)3(am) Yb(OH)3 + 3 H+ = Yb+3 + 3 H2O log_k 18.9852 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb(OH)3(am) +# Enthalpy of formation: 0 kcal/mol Yb2(CO3)3 Yb2(CO3)3 + 3 H+ = 2 Yb+3 + 3 HCO3- log_k -2.3136 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2(CO3)3 +# Enthalpy of formation: 0 kcal/mol Yb2O3 Yb2O3 + 6 H+ = 2 Yb+3 + 3 H2O log_k 47.8 - -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Yb2O3 +# Enthalpy of formation: 0 kcal/mol YbF3:.5H2O YbF3:.5H2O = 0.5 H2O + Yb+3 + 3 F- log_k -16 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YbF3:.5H2O +# Enthalpy of formation: 0 kcal/mol YbPO4:10H2O YbPO4:10H2O + H+ = HPO4-2 + Yb+3 + 10 H2O log_k -11.7782 - -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction YbPO4:10H2O +# Enthalpy of formation: 0 kcal/mol Zincite ZnO + 2 H+ = H2O + Zn+2 log_k 11.2087 - -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite -# Enthalpy of formation: -350.46 kJ/mol + -delta_H -88.7638 kJ/mol # Calculated enthalpy of reaction Zincite +# Enthalpy of formation: -350.46 kJ/mol -analytic -8.6681e+1 -1.9324e-2 7.1034e+3 3.2256e+1 1.1087e+2 # -Range: 0-300 Zircon ZrSiO4 + 2 H+ = SiO2 + Zr(OH)2+2 log_k -15.4193 - -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon -# Enthalpy of formation: -2033.4 kJ/mol + -delta_H 64.8635 kJ/mol # Calculated enthalpy of reaction Zircon +# Enthalpy of formation: -2033.4 kJ/mol -analytic 9.2639e+0 6.5416e-3 5.0759e+2 -8.4547e+0 -6.6155e+5 # -Range: 0-300 Zn Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 log_k 68.8035 - -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn -# Enthalpy of formation: 0 kJ/mol + -delta_H -433.157 kJ/mol # Calculated enthalpy of reaction Zn +# Enthalpy of formation: 0 kJ/mol -analytic -6.4131e+1 -2.0009e-2 2.3921e+4 2.3702e+1 3.7329e+2 # -Range: 0-300 Zn(BO2)2 Zn(BO2)2 + 2 H+ + 2 H2O = Zn+2 + 2 B(OH)3 log_k 8.313 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(BO2)2 +# Enthalpy of formation: 0 kcal/mol Zn(ClO4)2:6H2O Zn(ClO4)2:6H2O = Zn+2 + 2 ClO4- + 6 H2O log_k 5.6474 - -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O -# Enthalpy of formation: -2133.39 kJ/mol + -delta_H 6.31871 kJ/mol # Calculated enthalpy of reaction Zn(ClO4)2:6H2O +# Enthalpy of formation: -2133.39 kJ/mol -analytic -1.8191e+2 -9.1383e-3 7.4822e+3 6.6751e+1 1.2712e+2 # -Range: 0-200 Zn(IO3)2 Zn(IO3)2 = Zn+2 + 2 IO3- log_k -5.3193 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(IO3)2 +# Enthalpy of formation: 0 kcal/mol Zn(NO3)2:6H2O Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O log_k 3.4102 - -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O -# Enthalpy of formation: -2306.8 kJ/mol + -delta_H 24.7577 kJ/mol # Calculated enthalpy of reaction Zn(NO3)2:6H2O +# Enthalpy of formation: -2306.8 kJ/mol -analytic -1.7152e+2 -1.6875e-2 5.6291e+3 6.5094e+1 9.5649e+1 # -Range: 0-200 Zn(OH)2(beta) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 11.9341 - -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) -# Enthalpy of formation: -641.851 kJ/mol + -delta_H -83.2111 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(beta) +# Enthalpy of formation: -641.851 kJ/mol -analytic -7.781e+1 -7.8548e-3 7.1994e+3 2.7455e+1 1.2228e+2 # -Range: 0-200 Zn(OH)2(epsilon) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 11.6625 - -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) -# Enthalpy of formation: -643.281 kJ/mol + -delta_H -81.7811 kJ/mol # Calculated enthalpy of reaction Zn(OH)2(epsilon) +# Enthalpy of formation: -643.281 kJ/mol -analytic -7.7938e+1 -7.8767e-3 7.1282e+3 2.7496e+1 1.2107e+2 # -Range: 0-200 Zn(OH)2(gamma) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 11.8832 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn(OH)2(gamma) +# Enthalpy of formation: 0 kcal/mol Zn2(OH)3Cl Zn2(OH)3Cl + 3 H+ = Cl- + 2 Zn+2 + 3 H2O log_k 15.2921 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2(OH)3Cl +# Enthalpy of formation: 0 kcal/mol Zn2SO4(OH)2 Zn2SO4(OH)2 + 2 H+ = SO4-2 + 2 H2O + 2 Zn+2 log_k 7.5816 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2SO4(OH)2 +# Enthalpy of formation: 0 kcal/mol Zn2SiO4 Zn2SiO4 + 4 H+ = SiO2 + 2 H2O + 2 Zn+2 log_k 13.8695 - -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 -# Enthalpy of formation: -1636.75 kJ/mol + -delta_H -119.399 kJ/mol # Calculated enthalpy of reaction Zn2SiO4 +# Enthalpy of formation: -1636.75 kJ/mol -analytic 2.097e+2 5.3663e-2 -1.2724e+2 -8.5445e+1 -2.2336e+0 # -Range: 0-200 Zn2TiO4 Zn2TiO4 + 4 H+ = Ti(OH)4 + 2 Zn+2 log_k 12.3273 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 -# Enthalpy of formation: -1647.85 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn2TiO4 +# Enthalpy of formation: -1647.85 kJ/mol Zn3(AsO4)2 Zn3(AsO4)2 + 4 H+ = 2 H2AsO4- + 3 Zn+2 log_k 9.3122 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn3(AsO4)2 +# Enthalpy of formation: 0 kcal/mol Zn3O(SO4)2 Zn3O(SO4)2 + 2 H+ = H2O + 2 SO4-2 + 3 Zn+2 log_k 19.1188 - -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 -# Enthalpy of formation: -2306.95 kJ/mol + -delta_H -258.253 kJ/mol # Calculated enthalpy of reaction Zn3O(SO4)2 +# Enthalpy of formation: -2306.95 kJ/mol -analytic -3.9661e+1 -4.386e-2 1.1301e+4 1.3709e+1 1.9193e+2 # -Range: 0-200 Zn5(NO3)2(OH)8 Zn5(NO3)2(OH)8 + 8 H+ = 2 NO3- + 5 Zn+2 + 8 H2O log_k 42.6674 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zn5(NO3)2(OH)8 +# Enthalpy of formation: 0 kcal/mol ZnBr2 ZnBr2 = Zn+2 + 2 Br- log_k 7.5787 - -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 -# Enthalpy of formation: -328.63 kJ/mol + -delta_H -67.7622 kJ/mol # Calculated enthalpy of reaction ZnBr2 +# Enthalpy of formation: -328.63 kJ/mol -analytic 6.5789e-2 -2.1477e-2 1.984e+3 2.9302e+0 3.3691e+1 # -Range: 0-200 ZnBr2:2H2O ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O log_k 5.2999 - -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O -# Enthalpy of formation: -937.142 kJ/mol + -delta_H -30.9268 kJ/mol # Calculated enthalpy of reaction ZnBr2:2H2O +# Enthalpy of formation: -937.142 kJ/mol -analytic -4.926e+1 -2.1682e-2 2.4325e+3 2.136e+1 4.1324e+1 # -Range: 0-200 ZnCO3:H2O ZnCO3:H2O + H+ = H2O + HCO3- + Zn+2 log_k 0.1398 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZnCO3:H2O +# Enthalpy of formation: 0 kcal/mol ZnCl2 ZnCl2 = Zn+2 + 2 Cl- log_k 7.088 - -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 -# Enthalpy of formation: -415.09 kJ/mol + -delta_H -72.4548 kJ/mol # Calculated enthalpy of reaction ZnCl2 +# Enthalpy of formation: -415.09 kJ/mol -analytic -1.6157e+1 -2.5405e-2 2.6505e+3 8.8584e+0 4.5015e+1 # -Range: 0-200 ZnCl2(NH3)2 ZnCl2(NH3)2 = Zn+2 + 2 Cl- + 2 NH3 log_k -6.9956 - -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 -# Enthalpy of formation: -677.427 kJ/mol + -delta_H 27.2083 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)2 +# Enthalpy of formation: -677.427 kJ/mol -analytic -5.9409e+1 -2.2698e-2 -2.9178e+2 2.4308e+1 -4.9341e+0 # -Range: 0-200 ZnCl2(NH3)4 ZnCl2(NH3)4 = Zn+2 + 2 Cl- + 4 NH3 log_k -6.6955 - -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 -# Enthalpy of formation: -869.093 kJ/mol + -delta_H 56.2004 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)4 +# Enthalpy of formation: -869.093 kJ/mol -analytic -9.9769e+1 -1.9793e-2 4.2916e+2 3.9412e+1 7.3223e+0 # -Range: 0-200 ZnCl2(NH3)6 ZnCl2(NH3)6 = Zn+2 + 2 Cl- + 6 NH3 log_k -4.7311 - -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 -# Enthalpy of formation: -1052.99 kJ/mol + -delta_H 77.4225 kJ/mol # Calculated enthalpy of reaction ZnCl2(NH3)6 +# Enthalpy of formation: -1052.99 kJ/mol -analytic -1.3984e+2 -1.6896e-2 1.5559e+3 5.4524e+1 2.647e+1 # -Range: 0-200 ZnCr2O4 ZnCr2O4 + 8 H+ = Zn+2 + 2 Cr+3 + 4 H2O log_k 7.9161 - -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 -# Enthalpy of formation: -370.88 kcal/mol + -delta_H -221.953 kJ/mol # Calculated enthalpy of reaction ZnCr2O4 +# Enthalpy of formation: -370.88 kcal/mol -analytic -1.7603e+2 -1.0217e-2 1.7414e+4 5.1966e+1 2.9577e+2 # -Range: 0-200 ZnF2 ZnF2 = Zn+2 + 2 F- log_k -0.4418 - -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 -# Enthalpy of formation: -764.206 kJ/mol + -delta_H -59.8746 kJ/mol # Calculated enthalpy of reaction ZnF2 +# Enthalpy of formation: -764.206 kJ/mol -analytic -2.6085e+2 -8.4594e-2 9.024e+3 1.0318e+2 1.4089e+2 # -Range: 0-300 ZnI2 ZnI2 = Zn+2 + 2 I- log_k 7.3885 - -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 -# Enthalpy of formation: -207.957 kJ/mol + -delta_H -59.2332 kJ/mol # Calculated enthalpy of reaction ZnI2 +# Enthalpy of formation: -207.957 kJ/mol -analytic -1.6472e+1 -2.5573e-2 2.0796e+3 9.9013e+0 3.532e+1 # -Range: 0-200 ZnSO4 ZnSO4 = SO4-2 + Zn+2 log_k 3.5452 - -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 -# Enthalpy of formation: -982.855 kJ/mol + -delta_H -80.132 kJ/mol # Calculated enthalpy of reaction ZnSO4 +# Enthalpy of formation: -982.855 kJ/mol -analytic 6.9905e+0 -1.8046e-2 2.2566e+3 -2.2819e+0 3.8318e+1 # -Range: 0-200 ZnSO4:6H2O ZnSO4:6H2O = SO4-2 + Zn+2 + 6 H2O log_k -1.6846 - -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O -# Enthalpy of formation: -2777.61 kJ/mol + -delta_H -0.412008 kJ/mol # Calculated enthalpy of reaction ZnSO4:6H2O +# Enthalpy of formation: -2777.61 kJ/mol -analytic -1.4506e+2 -1.8736e-2 5.2179e+3 5.3121e+1 8.8657e+1 # -Range: 0-200 ZnSO4:7H2O ZnSO4:7H2O = SO4-2 + Zn+2 + 7 H2O log_k -1.8683 - -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O -# Enthalpy of formation: -3077.9 kJ/mol + -delta_H 14.0417 kJ/mol # Calculated enthalpy of reaction ZnSO4:7H2O +# Enthalpy of formation: -3077.9 kJ/mol -analytic -1.6943e+2 -1.8833e-2 5.6484e+3 6.2326e+1 9.5975e+1 # -Range: 0-200 ZnSO4:H2O ZnSO4:H2O = H2O + SO4-2 + Zn+2 log_k -0.5383 - -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O -# Enthalpy of formation: -1304.54 kJ/mol + -delta_H -44.2824 kJ/mol # Calculated enthalpy of reaction ZnSO4:H2O +# Enthalpy of formation: -1304.54 kJ/mol -analytic -1.7908e+1 -1.8228e-2 1.5811e+3 7.0677e+0 2.6856e+1 # -Range: 0-200 ZnSeO3:H2O ZnSeO3:H2O = H2O + SeO3-2 + Zn+2 log_k -6.7408 - -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O -# Enthalpy of formation: -930.511 kJ/mol + -delta_H -17.9056 kJ/mol # Calculated enthalpy of reaction ZnSeO3:H2O +# Enthalpy of formation: -930.511 kJ/mol -analytic -1.8569e+1 -1.9929e-2 6.4377e+1 7.0892e+0 1.0996e+0 # -Range: 0-200 Zoisite Ca2Al3(SiO4)3OH + 13 H+ = 2 Ca+2 + 3 Al+3 + 3 SiO2 + 7 H2O log_k 43.3017 - -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite -# Enthalpy of formation: -1643.69 kcal/mol + -delta_H -458.131 kJ/mol # Calculated enthalpy of reaction Zoisite +# Enthalpy of formation: -1643.69 kcal/mol -analytic 2.5321e+0 -3.5886e-2 1.9902e+4 -6.2443e+0 3.1055e+2 # -Range: 0-300 Zr Zr + 2 H+ + O2 = Zr(OH)2+2 log_k 177.6471 - -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr -# Enthalpy of formation: 0 kJ/mol + -delta_H -1078.71 kJ/mol # Calculated enthalpy of reaction Zr +# Enthalpy of formation: 0 kJ/mol -analytic -2.836e+1 -1.5214e-2 5.8045e+4 7.8012e+0 -3.0657e+5 # -Range: 0-300 ZrB2 ZrB2 + 3 H+ + 2 H2O + 0.5 O2 = B(OH)3 + BH4- + Zr+4 log_k 103.4666 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 -# Enthalpy of formation: -326.628 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrB2 +# Enthalpy of formation: -326.628 kJ/mol ZrC ZrC + 3 H+ + 2 O2 = H2O + HCO3- + Zr+4 log_k 207.0906 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC -# Enthalpy of formation: -203.008 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrC +# Enthalpy of formation: -203.008 kJ/mol ZrCl ZrCl + 3 H+ + 0.75 O2 = Cl- + Zr+4 + 1.5 H2O log_k 130.945 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl -# Enthalpy of formation: -303.211 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl +# Enthalpy of formation: -303.211 kJ/mol ZrCl2 ZrCl2 + 2 H+ + 0.5 O2 = H2O + Zr+4 + 2 Cl- log_k 96.3205 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 -# Enthalpy of formation: -531.021 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl2 +# Enthalpy of formation: -531.021 kJ/mol ZrCl3 ZrCl3 + H+ + 0.25 O2 = 0.5 H2O + Zr+4 + 3 Cl- log_k 62.4492 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 -# Enthalpy of formation: -754.997 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl3 +# Enthalpy of formation: -754.997 kJ/mol ZrCl4 ZrCl4 = Zr+4 + 4 Cl- log_k 27.9824 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 -# Enthalpy of formation: -980.762 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrCl4 +# Enthalpy of formation: -980.762 kJ/mol ZrF4(beta) ZrF4 = Zr+4 + 4 F- log_k -27.7564 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) -# Enthalpy of formation: -1911.26 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(beta) +# Enthalpy of formation: -1911.26 kJ/mol ZrH2 ZrH2 + 4 H+ + 1.5 O2 = Zr+4 + 3 H2O log_k 198.3224 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 -# Enthalpy of formation: -168.946 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrH2 +# Enthalpy of formation: -168.946 kJ/mol ZrN ZrN + 4 H+ + 0.25 O2 = 0.5 H2O + NH3 + Zr+4 log_k 59.1271 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN -# Enthalpy of formation: -365 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrN +# Enthalpy of formation: -365 kJ/mol O-phthalic_acid H2O_phthalate = O_phthalate-2 + 2 H+ log_k -9.7755 - -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid -# Enthalpy of formation: -186.88 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction O-phthalic_acid +# Enthalpy of formation: -186.88 kJ/mol -analytic 7.345e+1 1.9477e-2 -3.6511e+3 -3.1035e+1 -6.2027e+1 # -Range: 0-200 Br2(l) Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+ log_k -6.5419 - -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) -# Enthalpy of formation: 0 kJ/mol + -delta_H 36.7648 kJ/mol # Calculated enthalpy of reaction Br2(l) +# Enthalpy of formation: 0 kJ/mol -analytic -1.5875e+2 -5.8039e-2 1.5583e+3 6.6381e+1 2.4362e+1 # -Range: 0-300 Hg(l) Hg + 2 H+ + 0.5 O2 = H2O + Hg+2 log_k 14.1505 - -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) -# Enthalpy of formation: 0 kcal/mol + -delta_H -109.608 kJ/mol # Calculated enthalpy of reaction Hg(l) +# Enthalpy of formation: 0 kcal/mol -analytic -6.6462e+1 -1.8504e-2 7.3141e+3 2.4888e+1 1.1415e+2 # -Range: 0-300 Ag(g) Ag + H+ + 0.25 O2 = 0.5 H2O + Ag+ log_k 51.0924 - -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) -# Enthalpy of formation: 284.9 kJ/mol + -delta_H -319.035 kJ/mol # Calculated enthalpy of reaction Ag(g) +# Enthalpy of formation: 284.9 kJ/mol -analytic -5.8006e+0 1.7178e-3 1.6809e+4 0e+0 0e+0 # -Range: 0-200 Al(g) Al + 3 H+ + 0.75 O2 = Al+3 + 1.5 H2O log_k 200.6258 - -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) -# Enthalpy of formation: 330 kJ/mol + -delta_H -1288.06 kJ/mol # Calculated enthalpy of reaction Al(g) +# Enthalpy of formation: 330 kJ/mol -analytic 9.6402e+0 -6.9301e-3 6.527e+4 -1.0461e+1 1.1084e+3 # -Range: 0-200 Am(g) Am + 3 H+ + 0.75 O2 = Am+3 + 1.5 H2O log_k 211.7865 - -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) -# Enthalpy of formation: 283.8 kJ/mol + -delta_H -1320.16 kJ/mol # Calculated enthalpy of reaction Am(g) +# Enthalpy of formation: 283.8 kJ/mol -analytic -1.4236e+1 -8.756e-3 6.8166e+4 0e+0 0e+0 # -Range: 0-300 AmF3(g) AmF3 = Am+3 + 3 F- log_k 49.8631 - -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) -# Enthalpy of formation: -1166.9 kJ/mol + -delta_H -455.843 kJ/mol # Calculated enthalpy of reaction AmF3(g) +# Enthalpy of formation: -1166.9 kJ/mol -analytic -4.7209e+1 -3.644e-2 2.2278e+4 1.3418e+1 3.7833e+2 # -Range: 0-200 Ar(g) Ar = Ar log_k -2.8587 - -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -12.0081 kJ/mol # Calculated enthalpy of reaction Ar(g) +# Enthalpy of formation: 0 kcal/mol -analytic -7.4387e+0 7.8991e-3 0e+0 0e+0 1.983e+5 # -Range: 0-300 B(g) B + 1.5 H2O + 0.75 O2 = B(OH)3 log_k 200.843 - -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) -# Enthalpy of formation: 565 kJ/mol + -delta_H -1201.68 kJ/mol # Calculated enthalpy of reaction B(g) +# Enthalpy of formation: 565 kJ/mol -analytic 1.0834e+2 1.0606e-2 5.815e+4 -4.272e+1 9.8743e+2 # -Range: 0-200 BF3(g) BF3 + 3 H2O = B(OH)3 + 3 F- + 3 H+ log_k -2.9664 - -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) -# Enthalpy of formation: -1136 kJ/mol + -delta_H -87.0627 kJ/mol # Calculated enthalpy of reaction BF3(g) +# Enthalpy of formation: -1136 kJ/mol -analytic 5.2848e+1 -2.4617e-2 -1.8159e+2 -1.935e+1 -3.1018e+0 # -Range: 0-200 Be(g) Be + 2 H+ + 0.5 O2 = Be+2 + H2O log_k 361.9343 - -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Be(g) +# Enthalpy of formation: 0 kcal/mol Br2(g) Br2 + H2O = 0.5 O2 + 2 Br- + 2 H+ log_k -5.9979 - -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) -# Enthalpy of formation: 30.91 kJ/mol + -delta_H 5.85481 kJ/mol # Calculated enthalpy of reaction Br2(g) +# Enthalpy of formation: 30.91 kJ/mol -analytic -3.2403e+0 -1.7609e-2 -1.4941e+3 3.03e+0 -2.537e+1 # -Range: 0-200 C(g) C + H2O + O2 = H+ + HCO3- log_k 181.7723 - -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) -# Enthalpy of formation: 716.68 kJ/mol + -delta_H -1108.64 kJ/mol # Calculated enthalpy of reaction C(g) +# Enthalpy of formation: 716.68 kJ/mol -analytic 1.0485e+2 1.7907e-3 5.2768e+4 -4.0661e+1 8.9605e+2 # -Range: 0-200 Ethylene(g) Ethylene = Ethylene log_k -2.3236 - -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) -# Enthalpy of formation: 12.5 kcal/mol + -delta_H -16.4431 kJ/mol # Calculated enthalpy of reaction Ethylene(g) +# Enthalpy of formation: 12.5 kcal/mol -analytic -7.5368e+0 8.4676e-3 0e+0 0e+0 2.3971e+5 # -Range: 0-300 CH4(g) CH4 = CH4 log_k -2.8502 - -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) -# Enthalpy of formation: -17.88 kcal/mol + -delta_H -13.0959 kJ/mol # Calculated enthalpy of reaction CH4(g) +# Enthalpy of formation: -17.88 kcal/mol -analytic -2.4027e+1 4.7146e-3 3.7227e+2 6.4264e+0 2.3362e+5 # -Range: 0-300 @@ -18160,66 +18160,66 @@ CO(g) # log_k 38.6934 # -analytic -6.1217e+001 -3.1388e-002 1.5283e+004 2.3433e+001 2.3850e+002 # -Range: 0-300 - CO = CO - log_k -3.0068 - -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) -# Enthalpy of formation: -26.416 kcal/mol - -analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5 + CO = CO + log_k -3.0068 + -delta_H -10.4349 kJ/mol # Calculated enthalpy of reaction CO(g) +# Enthalpy of formation: -26.416 kcal/mol + -analytic -8.0849e+0 9.2114e-3 0e+0 0e+0 2.0813e+5 # -Range: 0-300 CO2(g) CO2 + H2O = H+ + HCO3- log_k -7.8136 - -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) -# Enthalpy of formation: -94.051 kcal/mol + -delta_H -10.5855 kJ/mol # Calculated enthalpy of reaction CO2(g) +# Enthalpy of formation: -94.051 kcal/mol -analytic -8.5938e+1 -3.0431e-2 2.0702e+3 3.2427e+1 3.2328e+1 # -Range: 0-300 Ca(g) Ca + 2 H+ + 0.5 O2 = Ca+2 + H2O log_k 165.0778 - -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) -# Enthalpy of formation: 177.8 kJ/mol + -delta_H -1000.65 kJ/mol # Calculated enthalpy of reaction Ca(g) +# Enthalpy of formation: 177.8 kJ/mol -analytic -7.3029e+0 -4.8208e-3 5.1822e+4 0e+0 0e+0 # -Range: 0-200 Cd(g) Cd + 2 H+ + 0.5 O2 = Cd+2 + H2O log_k 70.1363 - -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) -# Enthalpy of formation: 111.8 kJ/mol + -delta_H -467.469 kJ/mol # Calculated enthalpy of reaction Cd(g) +# Enthalpy of formation: 111.8 kJ/mol -analytic -9.8665e+0 -3.0921e-3 2.4126e+4 0e+0 0e+0 # -Range: 0-200 Cl2(g) Cl2 + H2O = 0.5 O2 + 2 Cl- + 2 H+ log_k 3.0004 - -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) -# Enthalpy of formation: 0 kJ/mol + -delta_H -54.3878 kJ/mol # Calculated enthalpy of reaction Cl2(g) +# Enthalpy of formation: 0 kJ/mol -analytic -1.9456e+1 -2.1491e-2 2.0652e+3 8.8629e+0 3.5076e+1 # -Range: 0-200 Cs(g) Cs + H+ + 0.25 O2 = 0.5 H2O + Cs+ log_k 81.2805 - -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) -# Enthalpy of formation: 76.5 kJ/mol + -delta_H -474.413 kJ/mol # Calculated enthalpy of reaction Cs(g) +# Enthalpy of formation: 76.5 kJ/mol -analytic 4.1676e+1 9.1952e-3 2.3401e+4 -1.6824e+1 3.9736e+2 # -Range: 0-200 Cu(g) Cu + 2 H+ + 0.5 O2 = Cu+2 + H2O log_k 83.6618 - -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) -# Enthalpy of formation: 337.4 kJ/mol + -delta_H -551.483 kJ/mol # Calculated enthalpy of reaction Cu(g) +# Enthalpy of formation: 337.4 kJ/mol -analytic -1.1249e+1 -2.7585e-3 2.8541e+4 0e+0 0e+0 # -Range: 0-200 F2(g) F2 + H2O = 0.5 O2 + 2 F- + 2 H+ log_k 55.7197 - -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) -# Enthalpy of formation: 0 kJ/mol + -delta_H -390.924 kJ/mol # Calculated enthalpy of reaction F2(g) +# Enthalpy of formation: 0 kJ/mol -analytic -3.2664e+1 -2.1035e-2 1.9974e+4 1.1174e+1 3.392e+2 # -Range: 0-200 @@ -18228,120 +18228,120 @@ H2(g) # log_k 43.0016 # -analytic -1.1609e+001 -3.7580e-003 1.5068e+004 2.4198e+000 -7.0997e+004 # -Range: 0-300 - H2 = H2 - log_k -3.105 - -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5 -# -Range: 0-300 + H2 = H2 + log_k -3.105 + -delta_H -4.184 kJ/mol # Calculated enthalpy of reaction H2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -9.3114e+0 4.6473e-3 -4.9335e+1 1.4341e+0 1.2815e+5 +# -Range: 0-300 H2O(g) H2O = H2O log_k 1.5854 - -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) -# Enthalpy of formation: -57.935 kcal/mol + -delta_H -43.4383 kJ/mol # Calculated enthalpy of reaction H2O(g) +# Enthalpy of formation: -57.935 kcal/mol -analytic -1.4782e+1 1.0752e-3 2.7519e+3 2.7548e+0 4.2945e+1 # -Range: 0-300 H2S(g) H2S = H+ + HS- log_k -7.9759 - -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) -# Enthalpy of formation: -4.931 kcal/mol + -delta_H 4.5229 kJ/mol # Calculated enthalpy of reaction H2S(g) +# Enthalpy of formation: -4.931 kcal/mol -analytic -9.7354e+1 -3.1576e-2 1.8285e+3 3.744e+1 2.856e+1 # -Range: 0-300 HBr(g) HBr = Br- + H+ log_k 8.8815 - -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) -# Enthalpy of formation: -36.29 kJ/mol + -delta_H -85.2134 kJ/mol # Calculated enthalpy of reaction HBr(g) +# Enthalpy of formation: -36.29 kJ/mol -analytic 8.1303e+0 -6.6641e-3 3.3951e+3 -3.4973e+0 5.7651e+1 # -Range: 0-200 HCl(g) HCl = Cl- + H+ log_k 6.3055 - -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) -# Enthalpy of formation: -92.31 kJ/mol + -delta_H -74.7697 kJ/mol # Calculated enthalpy of reaction HCl(g) +# Enthalpy of formation: -92.31 kJ/mol -analytic -2.8144e-1 -8.6776e-3 3.0668e+3 -4.5105e-1 5.2078e+1 # -Range: 0-200 HF(g) HF = F- + H+ log_k 1.1126 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) -# Enthalpy of formation: 619.234 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 619.234 kJ/mol -analytic -8.5783e+0 -8.844e-3 2.6279e+3 1.418e+0 4.4628e+1 # -Range: 0-200 HI(g) HI = H+ + I- log_k 9.3944 - -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) -# Enthalpy of formation: 26.5 kJ/mol + -delta_H -83.4024 kJ/mol # Calculated enthalpy of reaction HI(g) +# Enthalpy of formation: 26.5 kJ/mol -analytic 5.825e-3 -8.7146e-3 3.5728e+3 0e+0 0e+0 # -Range: 0-200 He(g) He = He log_k -3.4143 - -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -0.6276 kJ/mol # Calculated enthalpy of reaction He(g) +# Enthalpy of formation: 0 kcal/mol -analytic -1.3402e+1 4.6358e-3 1.8295e+2 2.807e+0 9.3373e+4 # -Range: 0-300 Hf(g) Hf + 4 H+ + O2 = Hf+4 + 2 H2O log_k 290.9782 - -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) -# Enthalpy of formation: 0 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Hf(g) +# Enthalpy of formation: 0 kJ/mol Hg(g) Hg + 2 H+ + 0.5 O2 = H2O + Hg+2 log_k 19.729 - -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) -# Enthalpy of formation: 61.38 kJ/mol + -delta_H -170.988 kJ/mol # Calculated enthalpy of reaction Hg(g) +# Enthalpy of formation: 61.38 kJ/mol -analytic -1.6232e+1 -3.2863e-3 8.9831e+3 2.7505e+0 1.5255e+2 # -Range: 0-200 I2(g) I2 + H2O = 0.5 O2 + 2 H+ + 2 I- log_k -21.4231 - -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) -# Enthalpy of formation: 62.42 kJ/mol + -delta_H 103.547 kJ/mol # Calculated enthalpy of reaction I2(g) +# Enthalpy of formation: 62.42 kJ/mol -analytic -2.0271e+1 -2.189e-2 -6.0267e+3 1.0339e+1 -1.0233e+2 # -Range: 0-200 K(g) K + H+ + 0.25 O2 = 0.5 H2O + K+ log_k 81.5815 - -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) -# Enthalpy of formation: 89 kJ/mol + -delta_H -481.055 kJ/mol # Calculated enthalpy of reaction K(g) +# Enthalpy of formation: 89 kJ/mol -analytic 1.0278e+1 3.07e-3 2.4729e+4 -5.0763e+0 4.1994e+2 # -Range: 0-200 Kr(g) Kr = Kr log_k -2.6051 - -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -15.2716 kJ/mol # Calculated enthalpy of reaction Kr(g) +# Enthalpy of formation: 0 kcal/mol -analytic -2.1251e+1 4.8308e-3 4.2971e+2 5.3591e+0 2.2304e+5 # -Range: 0-300 Li(g) Li + H+ + 0.25 O2 = 0.5 H2O + Li+ log_k 94.9423 - -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) -# Enthalpy of formation: 159.3 kJ/mol + -delta_H -577.639 kJ/mol # Calculated enthalpy of reaction Li(g) +# Enthalpy of formation: 159.3 kJ/mol -analytic -2.5692e+1 -1.4385e-3 3.0936e+4 6.9899e+0 5.2535e+2 # -Range: 0-200 Mg(g) Mg + 2 H+ + 0.5 O2 = H2O + Mg+2 log_k 142.2494 - -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) -# Enthalpy of formation: 147.1 kJ/mol + -delta_H -892.831 kJ/mol # Calculated enthalpy of reaction Mg(g) +# Enthalpy of formation: 147.1 kJ/mol -analytic -1.347e+0 -7.7402e-4 4.5992e+4 -4.2207e+0 7.8101e+2 # -Range: 0-200 @@ -18350,453 +18350,453 @@ N2(g) # log_k -119.6473 # -analytic 2.4168e+001 1.6489e-002 -3.6869e+004 -1.1181e+001 2.3178e+005 # -Range: 0-300 - N2 = N2 - log_k -3.1864 - -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) -# Enthalpy of formation: 0 kcal/mol + N2 = N2 + log_k -3.1864 + -delta_H -10.4391 kJ/mol # Calculated enthalpy of reaction N2(g) +# Enthalpy of formation: 0 kcal/mol -analytic -7.6452e+0 7.9606e-3 0e+0 0e+0 1.8604e+5 # -Range: 0-300 NH3(g) NH3 = NH3 log_k 1.7966 - -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) -# Enthalpy of formation: -11.021 kcal/mol + -delta_H -35.2251 kJ/mol # Calculated enthalpy of reaction NH3(g) +# Enthalpy of formation: -11.021 kcal/mol -analytic -1.8758e+1 3.367e-4 2.5113e+3 4.8619e+0 3.9192e+1 # -Range: 0-300 NO(g) NO + 0.5 H2O + 0.25 O2 = H+ + NO2- log_k 0.7554 - -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) -# Enthalpy of formation: 90.241 kJ/mol + -delta_H -48.8884 kJ/mol # Calculated enthalpy of reaction NO(g) +# Enthalpy of formation: 90.241 kJ/mol -analytic 8.2147e+0 -1.2708e-1 -6.0593e+3 2.0504e+1 -9.4551e+1 # -Range: 0-300 NO2(g) NO2 + 0.5 H2O + 0.25 O2 = H+ + NO3- log_k 8.3673 - -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) -# Enthalpy of formation: 33.154 kJ/mol + -delta_H -94.0124 kJ/mol # Calculated enthalpy of reaction NO2(g) +# Enthalpy of formation: 33.154 kJ/mol -analytic 9.4389e+1 -2.7511e-1 -1.6783e+4 2.1127e+1 -2.6191e+2 # -Range: 0-300 Na(g) Na + H+ + 0.25 O2 = 0.5 H2O + Na+ log_k 80.864 - -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) -# Enthalpy of formation: 107.5 kJ/mol + -delta_H -487.685 kJ/mol # Calculated enthalpy of reaction Na(g) +# Enthalpy of formation: 107.5 kJ/mol -analytic -6.0156e+0 2.4712e-3 2.5682e+4 0e+0 0e+0 # -Range: 0-200 Ne(g) Ne = Ne log_k -3.3462 - -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -3.64008 kJ/mol # Calculated enthalpy of reaction Ne(g) +# Enthalpy of formation: 0 kcal/mol -analytic -6.5169e+0 6.3991e-3 0e+0 0e+0 1.1271e+5 # -Range: 0-300 O2(g) O2 = O2 log_k -2.8983 - -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -12.1336 kJ/mol # Calculated enthalpy of reaction O2(g) +# Enthalpy of formation: 0 kcal/mol -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 # -Range: 0-300 Pb(g) Pb + 2 H+ + 0.5 O2 = H2O + Pb+2 log_k 75.609 - -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) -# Enthalpy of formation: 195.2 kJ/mol + -delta_H -474.051 kJ/mol # Calculated enthalpy of reaction Pb(g) +# Enthalpy of formation: 195.2 kJ/mol -analytic 2.5752e+1 2.1307e-3 2.3397e+4 -1.1825e+1 3.973e+2 # -Range: 0-200 Rb(g) Rb + H+ + 0.25 O2 = 0.5 H2O + Rb+ log_k 80.4976 - -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) -# Enthalpy of formation: 80.9 kJ/mol + -delta_H -471.909 kJ/mol # Calculated enthalpy of reaction Rb(g) +# Enthalpy of formation: 80.9 kJ/mol -analytic 2.6839e+1 5.9775e-3 2.372e+4 -1.1189e+1 4.0279e+2 # -Range: 0-200 Rn(g) Rn = Rn log_k -2.0451 - -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -20.92 kJ/mol # Calculated enthalpy of reaction Rn(g) +# Enthalpy of formation: 0 kcal/mol -analytic -3.0258e+1 4.9893e-3 1.4118e+2 8.8798e+0 3.8095e+5 # -Range: 0-300 RuCl3(g) RuCl3 = Ru+3 + 3 Cl- log_k 41.5503 - -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) -# Enthalpy of formation: 16.84 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction RuCl3(g) +# Enthalpy of formation: 16.84 kJ/mol RuO3(g) RuO3 + H2O = RuO4-2 + 2 H+ log_k 2.3859 - -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) -# Enthalpy of formation: -70.868 kJ/mol + -delta_H -100.369 kJ/mol # Calculated enthalpy of reaction RuO3(g) +# Enthalpy of formation: -70.868 kJ/mol -analytic 1.1106e+2 1.7191e-2 6.8526e+2 -4.6922e+1 1.1598e+1 # -Range: 0-200 S2(g) S2 + 2 H2O = 0.5 SO4-2 + 1.5 HS- + 2.5 H+ log_k -7.1449 - -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) -# Enthalpy of formation: 30.681 kcal/mol + -delta_H -35.656 kJ/mol # Calculated enthalpy of reaction S2(g) +# Enthalpy of formation: 30.681 kcal/mol -analytic -1.8815e+2 -7.7069e-2 4.8816e+3 7.5802e+1 7.6228e+1 # -Range: 0-300 SO2(g) - SO2 = SO2 - log_k 0.17 - -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) -# Enthalpy of formation: 0 kcal/mol - -analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5 + SO2 = SO2 + log_k 0.17 + -delta_H 0 # Not possible to calculate enthalpy of reaction SO2(g) +# Enthalpy of formation: 0 kcal/mol + -analytic -2.0205e+1 2.8861e-3 1.4862e+3 5.2958e+0 1.2721e+5 # -Range: 0-300 Si(g) Si + O2 = SiO2 log_k 219.9509 - -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) -# Enthalpy of formation: 450 kJ/mol + -delta_H -1315.57 kJ/mol # Calculated enthalpy of reaction Si(g) +# Enthalpy of formation: 450 kJ/mol -analytic 4.1998e+2 8.0113e-2 5.4468e+4 -1.6433e+2 9.248e+2 # -Range: 0-200 SiF4(g) SiF4 + 2 H2O = SiO2 + 4 F- + 4 H+ log_k -15.1931 - -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) -# Enthalpy of formation: -1615 kJ/mol + -delta_H -32.4123 kJ/mol # Calculated enthalpy of reaction SiF4(g) +# Enthalpy of formation: -1615 kJ/mol -analytic 3.4941e+2 3.3668e-2 -1.278e+4 -1.341e+2 -2.1714e+2 # -Range: 0-200 Sn(g) Sn + 2 H+ + 0.5 O2 = H2O + Sn+2 log_k 94.5019 - -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) -# Enthalpy of formation: 301.2 kJ/mol + -delta_H -589.758 kJ/mol # Calculated enthalpy of reaction Sn(g) +# Enthalpy of formation: 301.2 kJ/mol -analytic 1.4875e+1 -5.6877e-5 2.9728e+4 -8.1131e+0 5.0482e+2 # -Range: 0-200 Tc2O7(g) Tc2O7 + H2O = 2 H+ + 2 TcO4- log_k 21.3593 - -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) -# Enthalpy of formation: -988.569 kJ/mol + -delta_H -158.131 kJ/mol # Calculated enthalpy of reaction Tc2O7(g) +# Enthalpy of formation: -988.569 kJ/mol -analytic 7.414e+1 1.5668e-2 5.636e+3 -3.086e+1 9.5682e+1 # -Range: 0-200 Th(g) Th + 4 H+ + O2 = Th+4 + 2 H2O log_k 307.8413 - -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) -# Enthalpy of formation: 602 kJ/mol + -delta_H -1930.56 kJ/mol # Calculated enthalpy of reaction Th(g) +# Enthalpy of formation: 602 kJ/mol -analytic 1.8496e+1 2.7318e-3 9.8807e+4 -1.7332e+1 1.6779e+3 # -Range: 0-200 Ti(g) Ti + 2 H2O + O2 = Ti(OH)4 log_k 224.351 - -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) -# Enthalpy of formation: 473 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Ti(g) +# Enthalpy of formation: 473 kJ/mol TiBr4(g) TiBr4 + 4 H2O = Ti(OH)4 + 4 Br- + 4 H+ log_k 36.6695 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) -# Enthalpy of formation: -549.339 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiBr4(g) +# Enthalpy of formation: -549.339 kJ/mol TiCl4(g) TiCl4 + 4 H2O = Ti(OH)4 + 4 Cl- + 4 H+ log_k 28.0518 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) -# Enthalpy of formation: -763.2 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiCl4(g) +# Enthalpy of formation: -763.2 kJ/mol TiO(g) TiO + 2 H2O + 0.5 O2 = Ti(OH)4 log_k 145.5711 - -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) -# Enthalpy of formation: 17.144 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction TiO(g) +# Enthalpy of formation: 17.144 kJ/mol U(g) U + 2 H+ + 1.5 O2 = H2O + UO2+2 log_k 298.3441 - -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) -# Enthalpy of formation: 533 kJ/mol + -delta_H -1819.64 kJ/mol # Calculated enthalpy of reaction U(g) +# Enthalpy of formation: 533 kJ/mol -analytic 3.7536e+1 -6.3804e-3 9.2048e+4 -1.8614e+1 1.4363e+3 # -Range: 0-300 U2Cl10(g) U2Cl10 + 4 H2O = 2 UO2+ + 8 H+ + 10 Cl- log_k 82.7621 - -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) -# Enthalpy of formation: -1967.9 kJ/mol + -delta_H -609.798 kJ/mol # Calculated enthalpy of reaction U2Cl10(g) +# Enthalpy of formation: -1967.9 kJ/mol -analytic -7.5513e+2 -3.007e-1 4.5824e+4 3.1267e+2 7.1526e+2 # -Range: 0-300 U2Cl8(g) U2Cl8 = 2 U+4 + 8 Cl- log_k 82.4059 - -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) -# Enthalpy of formation: -1749.6 kJ/mol + -delta_H -769.437 kJ/mol # Calculated enthalpy of reaction U2Cl8(g) +# Enthalpy of formation: -1749.6 kJ/mol -analytic -7.4441e+2 -2.6943e-1 5.4358e+4 2.9287e+2 8.4843e+2 # -Range: 0-300 U2F10(g) U2F10 + 4 H2O = 2 UO2+ + 8 H+ + 10 F- log_k -12.2888 - -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) -# Enthalpy of formation: -4021 kJ/mol + -delta_H -239.377 kJ/mol # Calculated enthalpy of reaction U2F10(g) +# Enthalpy of formation: -4021 kJ/mol -analytic -9.1542e+2 -3.204e-1 3.1047e+4 3.6143e+2 4.8473e+2 # -Range: 0-300 UBr(g) UBr + O2 = Br- + UO2+ log_k 224.8412 - -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) -# Enthalpy of formation: 247 kJ/mol + -delta_H -1381.5 kJ/mol # Calculated enthalpy of reaction UBr(g) +# Enthalpy of formation: 247 kJ/mol -analytic -3.1193e+2 -6.3059e-2 8.7633e+4 1.1032e+2 -1.0104e+6 # -Range: 0-300 UBr2(g) UBr2 + O2 = UO2+2 + 2 Br- log_k 192.6278 - -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) -# Enthalpy of formation: -31 kJ/mol + -delta_H -1218.87 kJ/mol # Calculated enthalpy of reaction UBr2(g) +# Enthalpy of formation: -31 kJ/mol -analytic -1.2277e+2 -6.4613e-2 6.4196e+4 4.8209e+1 1.0018e+3 # -Range: 0-300 UBr3(g) UBr3 = U+3 + 3 Br- log_k 67.8918 - -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) -# Enthalpy of formation: -364 kJ/mol + -delta_H -489.61 kJ/mol # Calculated enthalpy of reaction UBr3(g) +# Enthalpy of formation: -364 kJ/mol -analytic -2.5784e+2 -9.7583e-2 3.0225e+4 1.024e+2 4.7171e+2 # -Range: 0-300 UBr4(g) UBr4 = U+4 + 4 Br- log_k 54.2926 - -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) -# Enthalpy of formation: -610.1 kJ/mol + -delta_H -467.113 kJ/mol # Calculated enthalpy of reaction UBr4(g) +# Enthalpy of formation: -610.1 kJ/mol -analytic -3.5205e+2 -1.2867e-1 3.0898e+4 1.3781e+2 4.8223e+2 # -Range: 0-300 UBr5(g) UBr5 + 2 H2O = UO2+ + 4 H+ + 5 Br- log_k 61.4272 - -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) -# Enthalpy of formation: -637.745 kJ/mol + -delta_H -423.222 kJ/mol # Calculated enthalpy of reaction UBr5(g) +# Enthalpy of formation: -637.745 kJ/mol -analytic -3.4693e+2 -1.4298e-1 2.8151e+4 1.4406e+2 4.3938e+2 # -Range: 0-300 UCl(g) UCl + O2 = Cl- + UO2+ log_k 221.7887 - -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) -# Enthalpy of formation: 188.2 kJ/mol + -delta_H -1368.27 kJ/mol # Calculated enthalpy of reaction UCl(g) +# Enthalpy of formation: 188.2 kJ/mol -analytic -4.1941e+1 -2.7879e-2 7.08e+4 1.3954e+1 1.1048e+3 # -Range: 0-300 UCl2(g) UCl2 + O2 = UO2+2 + 2 Cl- log_k 183.7912 - -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) -# Enthalpy of formation: -163 kJ/mol + -delta_H -1178.03 kJ/mol # Calculated enthalpy of reaction UCl2(g) +# Enthalpy of formation: -163 kJ/mol -analytic -1.3677e+2 -6.7829e-2 6.2413e+4 5.31e+1 9.7394e+2 # -Range: 0-300 UCl3(g) UCl3 = U+3 + 3 Cl- log_k 58.6335 - -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) -# Enthalpy of formation: -537.1 kJ/mol + -delta_H -453.239 kJ/mol # Calculated enthalpy of reaction UCl3(g) +# Enthalpy of formation: -537.1 kJ/mol -analytic -2.7942e+2 -1.0243e-1 2.8859e+4 1.0982e+2 4.504e+2 # -Range: 0-300 UCl4(g) UCl4 = U+4 + 4 Cl- log_k 46.3988 - -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) -# Enthalpy of formation: -818.1 kJ/mol + -delta_H -441.419 kJ/mol # Calculated enthalpy of reaction UCl4(g) +# Enthalpy of formation: -818.1 kJ/mol -analytic -3.7971e+2 -1.3504e-1 3.0243e+4 1.4746e+2 4.7202e+2 # -Range: 0-300 UCl5(g) UCl5 + 2 H2O = UO2+ + 4 H+ + 5 Cl- log_k 54.5311 - -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) -# Enthalpy of formation: -882.5 kJ/mol + -delta_H -406.349 kJ/mol # Calculated enthalpy of reaction UCl5(g) +# Enthalpy of formation: -882.5 kJ/mol -analytic -3.8234e+2 -1.5109e-1 2.817e+4 1.5654e+2 4.3968e+2 # -Range: 0-300 UCl6(g) UCl6 + 2 H2O = UO2+2 + 4 H+ + 6 Cl- log_k 63.4791 - -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) -# Enthalpy of formation: -987.5 kJ/mol + -delta_H -462.301 kJ/mol # Calculated enthalpy of reaction UCl6(g) +# Enthalpy of formation: -987.5 kJ/mol -analytic -4.7128e+2 -1.9133e-1 3.2528e+4 1.9503e+2 5.0771e+2 # -Range: 0-300 UF(g) UF + O2 = F- + UO2+ log_k 206.2684 - -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) -# Enthalpy of formation: -52 kJ/mol + -delta_H -1296.34 kJ/mol # Calculated enthalpy of reaction UF(g) +# Enthalpy of formation: -52 kJ/mol -analytic -6.1248e+1 -3.036e-2 6.7619e+4 2.0095e+1 1.0551e+3 # -Range: 0-300 UF2(g) UF2 + O2 = UO2+2 + 2 F- log_k 172.3563 - -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) -# Enthalpy of formation: -530 kJ/mol + -delta_H -1147.56 kJ/mol # Calculated enthalpy of reaction UF2(g) +# Enthalpy of formation: -530 kJ/mol -analytic -4.3462e+2 -1.0881e-1 7.6778e+4 1.5835e+2 -8.8536e+5 # -Range: 0-300 UF3(g) UF3 = U+3 + 3 F- log_k 47.2334 - -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) -# Enthalpy of formation: -1054.2 kJ/mol + -delta_H -440.943 kJ/mol # Calculated enthalpy of reaction UF3(g) +# Enthalpy of formation: -1054.2 kJ/mol -analytic -3.3058e+2 -1.0866e-1 2.9694e+4 1.2551e+2 4.6344e+2 # -Range: 0-300 UF4(g) UF4 = U+4 + 4 F- log_k 14.598 - -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) -# Enthalpy of formation: -1601.2 kJ/mol + -delta_H -331.39 kJ/mol # Calculated enthalpy of reaction UF4(g) +# Enthalpy of formation: -1601.2 kJ/mol -analytic -4.4692e+2 -1.4314e-1 2.6427e+4 1.6791e+2 4.125e+2 # -Range: 0-300 UF5(g) UF5 + 2 H2O = UO2+ + 4 H+ + 5 F- log_k 6.3801 - -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) -# Enthalpy of formation: -1910 kJ/mol + -delta_H -220.188 kJ/mol # Calculated enthalpy of reaction UF5(g) +# Enthalpy of formation: -1910 kJ/mol -analytic -4.6981e+2 -1.6177e-1 2.0986e+4 1.8345e+2 3.276e+2 # -Range: 0-300 UF6(g) UF6 + 2 H2O = UO2+2 + 4 H+ + 6 F- log_k 18.2536 - -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) -# Enthalpy of formation: -2148.6 kJ/mol + -delta_H -310.809 kJ/mol # Calculated enthalpy of reaction UF6(g) +# Enthalpy of formation: -2148.6 kJ/mol -analytic -5.7661e+2 -2.0409e-1 2.768e+4 2.2743e+2 4.3209e+2 # -Range: 0-300 UI(g) UI + O2 = I- + UO2+ log_k 230.8161 - -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) -# Enthalpy of formation: 341 kJ/mol + -delta_H -1410.9 kJ/mol # Calculated enthalpy of reaction UI(g) +# Enthalpy of formation: 341 kJ/mol -analytic -3.5819e+1 -2.6631e-2 7.2899e+4 1.2133e+1 1.1375e+3 # -Range: 0-300 UI2(g) UI2 + O2 = UO2+2 + 2 I- log_k 194.5395 - -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) -# Enthalpy of formation: 100 kJ/mol + -delta_H -1220.67 kJ/mol # Calculated enthalpy of reaction UI2(g) +# Enthalpy of formation: 100 kJ/mol -analytic -3.3543e+2 -9.5116e-2 7.6218e+4 1.2543e+2 -6.8683e+5 # -Range: 0-300 UI3(g) UI3 = U+3 + 3 I- log_k 75.6033 - -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) -# Enthalpy of formation: -140 kJ/mol + -delta_H -519.807 kJ/mol # Calculated enthalpy of reaction UI3(g) +# Enthalpy of formation: -140 kJ/mol -analytic -2.6095e+2 -9.8782e-2 3.1972e+4 1.0456e+2 4.9897e+2 # -Range: 0-300 UI4(g) UI4 = U+4 + 4 I- log_k 64.3272 - -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) -# Enthalpy of formation: -308.8 kJ/mol + -delta_H -510.01 kJ/mol # Calculated enthalpy of reaction UI4(g) +# Enthalpy of formation: -308.8 kJ/mol -analytic -3.5645e+2 -1.3022e-1 3.3347e+4 1.4051e+2 5.2046e+2 # -Range: 0-300 UO(g) UO + 2 H+ + O2 = H2O + UO2+2 log_k 211.6585 - -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) -# Enthalpy of formation: 30.5 kJ/mol + -delta_H -1323.2 kJ/mol # Calculated enthalpy of reaction UO(g) +# Enthalpy of formation: 30.5 kJ/mol -analytic -1.8007e+2 -3.1985e-2 7.8469e+4 5.8892e+1 -6.8071e+5 # -Range: 0-300 UO2(g) UO2 + 2 H+ + 0.5 O2 = H2O + UO2+2 log_k 125.6027 - -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) -# Enthalpy of formation: -477.8 kJ/mol + -delta_H -820.972 kJ/mol # Calculated enthalpy of reaction UO2(g) +# Enthalpy of formation: -477.8 kJ/mol -analytic -5.2789e+0 -3.5754e-3 4.2074e+4 -3.7117e+0 6.5653e+2 # -Range: 0-300 UO2Cl2(g) UO2Cl2 = UO2+2 + 2 Cl- log_k 47.963 - -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) -# Enthalpy of formation: -971.6 kJ/mol + -delta_H -381.559 kJ/mol # Calculated enthalpy of reaction UO2Cl2(g) +# Enthalpy of formation: -971.6 kJ/mol -analytic -1.8035e+2 -6.5574e-2 2.3064e+4 6.8894e+1 3.5994e+2 # -Range: 0-300 UO2F2(g) UO2F2 = UO2+2 + 2 F- log_k 34.6675 - -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) -# Enthalpy of formation: -1352.5 kJ/mol + -delta_H -337.195 kJ/mol # Calculated enthalpy of reaction UO2F2(g) +# Enthalpy of formation: -1352.5 kJ/mol -analytic -2.1498e+2 -6.9882e-2 2.1774e+4 7.978e+1 3.3983e+2 # -Range: 0-300 UO3(g) UO3 + 2 H+ = H2O + UO2+2 log_k 70.948 - -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) -# Enthalpy of formation: -799.2 kJ/mol + -delta_H -505.638 kJ/mol # Calculated enthalpy of reaction UO3(g) +# Enthalpy of formation: -799.2 kJ/mol -analytic -3.282e+1 -2.6807e-3 2.6914e+4 5.7767e+0 4.1997e+2 # -Range: 0-300 UOF4(g) UOF4 + H2O = UO2+2 + 2 H+ + 4 F- log_k 24.2848 - -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) -# Enthalpy of formation: -1762 kJ/mol + -delta_H -312.552 kJ/mol # Calculated enthalpy of reaction UOF4(g) +# Enthalpy of formation: -1762 kJ/mol -analytic -3.9592e+2 -1.3699e-1 2.4127e+4 1.5359e+2 3.766e+2 # -Range: 0-300 Xe(g) Xe = Xe log_k -2.364 - -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) -# Enthalpy of formation: 0 kcal/mol + -delta_H -18.8698 kJ/mol # Calculated enthalpy of reaction Xe(g) +# Enthalpy of formation: 0 kcal/mol -analytic -2.0636e+1 5.1389e-3 2.049e+2 5.1913e+0 2.8556e+5 # -Range: 0-300 Zn(g) Zn + 2 H+ + 0.5 O2 = H2O + Zn+2 log_k 85.414 - -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) -# Enthalpy of formation: 130.4 kJ/mol + -delta_H -563.557 kJ/mol # Calculated enthalpy of reaction Zn(g) +# Enthalpy of formation: 130.4 kJ/mol -analytic -1.0898e+1 -3.9871e-3 2.9068e+4 0e+0 0e+0 # -Range: 0-200 Zr(g) Zr + 4 H+ + O2 = Zr+4 + 2 H2O log_k 277.1324 - -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) -# Enthalpy of formation: 608.948 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction Zr(g) +# Enthalpy of formation: 608.948 kJ/mol ZrF4(g) ZrF4 = Zr+4 + 4 F- log_k 142.9515 - -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) -# Enthalpy of formation: -858.24 kJ/mol + -delta_H 0 # Not possible to calculate enthalpy of reaction ZrF4(g) +# Enthalpy of formation: -858.24 kJ/mol EXCHANGE_MASTER_SPECIES X X- diff --git a/database/minteq.dat b/database/minteq.dat index 2a356840..34ce6726 100644 --- a/database/minteq.dat +++ b/database/minteq.dat @@ -7,125 +7,125 @@ SOLUTION_MASTER_SPECIES ####################################################### # essential definitions ####################################################### -Alkalinity CO3-2 2 61.0173 61.0173 -E e- 1 0 0 -H H+ -1 1.008 1.008 -H(0) H2 0 1.008 -H(1) H+ -1 1.008 -O H2O 0 16 16 -O(-2) H2O 0 16 16 -O(0) O2 0 16 16 +Alkalinity CO3-2 2 61.0173 61.0173 +E e- 1 0 0 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +O H2O 0 16 16 +O(-2) H2O 0 16 16 +O(0) O2 0 16 16 ####################################################### -Ag Ag+ 0 107.868 107.868 -Al Al+3 0 26.9815 26.9815 -As H3AsO4 -1 74.9216 74.9216 -As(+3) H3AsO3 0 74.9216 -As(+5) H3AsO4 -1 74.9216 -B H3BO3 0 10.81 10.81 -Ba Ba+2 0 137.34 137.34 -Be Be+2 0 9.0122 9.0122 -Br Br- 0 79.904 79.904 -C CO3-2 2 61.0173 12.0111 -C(+4) CO3-2 2 61.0173 -#C(-4) CH4 0.0 16.042 -Cyanide Cyanide- 0 26.018 26.018 -Cyanate Cyanate- 0 42.017 42.017 -#DOM DOM-2.8 0 0 0 -#ClIG2 ClIG2 0 0 0 -Ca Ca+2 0 40.08 40.08 -Cd Cd+2 0 112.399 112.399 -Cl Cl- 0 35.453 35.453 -Cr CrO4-2 1 51.996 51.996 -Cr(2) Cr+2 0 51.996 -Cr(3) Cr(OH)2+ 1 51.996 -Cr(6) CrO4-2 1 51.996 -Cu Cu+2 0 63.546 63.546 -Cu(1) Cu+ 0 63.546 -Cu(2) Cu+2 0 63.546 -F F- 0 18.9984 18.9984 -Fe Fe+3 0 55.847 55.847 -Fe(+2) Fe+2 0 55.847 -Fe(+3) Fe+3 -2 55.847 -Hg Hg(OH)2 0 200.59 200.59 -Hg(2) Hg(OH)2 0 200.59 -Hg(1) Hg2+2 0 200.59 -Hg(0) Hg 0 200.59 -I I- 0 126.904 126.904 -K K+ 0 39.102 39.102 -Li Li+ 0 6.939 6.939 -Mg Mg+2 0 24.312 24.312 -Mn Mn+3 0 54.938 54.938 -Mn(2) Mn+2 0 54.938 -Mn(3) Mn+3 0 54.938 -Mn(6) MnO4-2 0 54.938 -Mn(7) MnO4- 0 54.938 -N NO3- 0 14.0067 14.0067 -N(-3) NH4+ 0 14.0067 -#N(0) N2 0.0 14.0067 -N(+3) NO2- 0 14.0067 -N(+5) NO3- 0 14.0067 -Na Na+ 0 22.9898 22.9898 -Ni Ni+2 0 58.71 58.71 -P PO4-3 2 30.9738 30.9738 -Pb Pb+2 0 207.19 207.19 -Rb Rb+ 0 85.4699 85.4699 -S SO4-2 0 96.0616 32.064 -S(-2) HS- 1 32.064 -S(6) SO4-2 0 96.0616 -Sb Sb(OH)6- 0 Sb 121.75 -Sb(3) Sb(OH)3 0 Sb -Sb(5) Sb(OH)6- 0 Sb -Se SeO4-2 0 78.96 78.96 -Se(-2) HSe- 0 78.96 -Se(4) SeO3-2 0 78.96 -Se(6) SeO4-2 0 78.96 -Si H4SiO4 0 96.1155 28.0843 -Sr Sr+2 0 87.62 87.62 -Tl Tl(OH)3 0 204.37 204.37 -Tl(1) Tl+ 0 204.37 -Tl(3) Tl(OH)3 0 204.37 -U UO2+2 0 238.029 238.029 -U(3) U+3 0 238.029 -U(4) U+4 0 238.029 -U(5) UO2+ 0 238.029 -U(6) UO2+2 0 238.029 -V VO2+ -2 50.94 50.94 -V(2) V+2 0 50.94 -V(3) V+3 -3 50.94 -V(4) VO+2 0 50.94 -V(5) VO2+ -2 50.94 -Zn Zn+2 0 65.37 65.37 -Benzoate Benzoate- 0 121.12 121.12 -Para_acetate Para_acetate- 1 134.14 134.14 -Isophthalate Isophthalate-2 1 164.12 164.12 -Diethylamine Diethylamine 0 73 73 -Nbutylamine Nbutylamine 1 73 73 -Methylamine Methylamine 1 31.018 31.018 -Dimethylamine Dimethylamine 1 45.028 45.028 -Tributylphosphate Tributylphosphate 0 265.97 265.97 -Hexylamine Hexylamine 1 101 101 -Ethylenediamine Ethylenediamine 2 60.12 60.12 -Npropylamine Npropylamine 1 59.04 59.04 -Isopropylamine Isopropylamine 1 59.04 59.04 -Trimethylamine Trimethylamine 1 59.04 59.04 -Citrate Citrate-3 2 189.06 189.06 -Nta Nta-3 1 188.06 188.06 -Edta Edta-4 2 276 276 -Propanoate Propanoate- 1 73.032 73.032 -Butanoate Butanoate- 0 87.043 87.043 -Isobutyrate Isobutyrate- 1 87.043 87.043 -Two_methylpyridine Two_methylpyridine 1 94 94 -Three_methylpyridine Three_methylpyridine 1 94 94 -Four_methylpyridine Four_methylpyridine 1 94 94 -Formate Formate- 0 45.02 45.02 -Isovalerate Isovalerate- 1 101.13 101.13 -Valerate Valerate- 1 101.13 101.13 -Acetate Acetate- 1 59.05 59.05 -Tartrate Tartrate-2 0 148.09 148.09 -Glycine Glycine- 1 74.07 74.07 -Salicylate Salicylate-2 1 136.12 136.12 -Glutamate Glutamate-2 1 145.13 145.13 -Phthalate Phthalate-2 1 164.13 164.13 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Be Be+2 0 9.0122 9.0122 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 +#C(-4) CH4 0.0 16.042 +Cyanide Cyanide- 0 26.018 26.018 +Cyanate Cyanate- 0 42.017 42.017 +#DOM DOM-2.8 0 0 0 +#ClIG2 ClIG2 0 0 0 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.399 112.399 +Cl Cl- 0 35.453 35.453 +Cr CrO4-2 1 51.996 51.996 +Cr(2) Cr+2 0 51.996 +Cr(3) Cr(OH)2+ 1 51.996 +Cr(6) CrO4-2 1 51.996 +Cu Cu+2 0 63.546 63.546 +Cu(1) Cu+ 0 63.546 +Cu(2) Cu+2 0 63.546 +F F- 0 18.9984 18.9984 +Fe Fe+3 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Hg Hg(OH)2 0 200.59 200.59 +Hg(2) Hg(OH)2 0 200.59 +Hg(1) Hg2+2 0 200.59 +Hg(0) Hg 0 200.59 +I I- 0 126.904 126.904 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+3 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 +#N(0) N2 0.0 14.0067 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.4699 85.4699 +S SO4-2 0 96.0616 32.064 +S(-2) HS- 1 32.064 +S(6) SO4-2 0 96.0616 +Sb Sb(OH)6- 0 Sb 121.75 +Sb(3) Sb(OH)3 0 Sb +Sb(5) Sb(OH)6- 0 Sb +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 96.1155 28.0843 +Sr Sr+2 0 87.62 87.62 +Tl Tl(OH)3 0 204.37 204.37 +Tl(1) Tl+ 0 204.37 +Tl(3) Tl(OH)3 0 204.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 +U(4) U+4 0 238.029 +U(5) UO2+ 0 238.029 +U(6) UO2+2 0 238.029 +V VO2+ -2 50.94 50.94 +V(2) V+2 0 50.94 +V(3) V+3 -3 50.94 +V(4) VO+2 0 50.94 +V(5) VO2+ -2 50.94 +Zn Zn+2 0 65.37 65.37 +Benzoate Benzoate- 0 121.12 121.12 +Para_acetate Para_acetate- 1 134.14 134.14 +Isophthalate Isophthalate-2 1 164.12 164.12 +Diethylamine Diethylamine 0 73 73 +Nbutylamine Nbutylamine 1 73 73 +Methylamine Methylamine 1 31.018 31.018 +Dimethylamine Dimethylamine 1 45.028 45.028 +Tributylphosphate Tributylphosphate 0 265.97 265.97 +Hexylamine Hexylamine 1 101 101 +Ethylenediamine Ethylenediamine 2 60.12 60.12 +Npropylamine Npropylamine 1 59.04 59.04 +Isopropylamine Isopropylamine 1 59.04 59.04 +Trimethylamine Trimethylamine 1 59.04 59.04 +Citrate Citrate-3 2 189.06 189.06 +Nta Nta-3 1 188.06 188.06 +Edta Edta-4 2 276 276 +Propanoate Propanoate- 1 73.032 73.032 +Butanoate Butanoate- 0 87.043 87.043 +Isobutyrate Isobutyrate- 1 87.043 87.043 +Two_methylpyridine Two_methylpyridine 1 94 94 +Three_methylpyridine Three_methylpyridine 1 94 94 +Four_methylpyridine Four_methylpyridine 1 94 94 +Formate Formate- 0 45.02 45.02 +Isovalerate Isovalerate- 1 101.13 101.13 +Valerate Valerate- 1 101.13 101.13 +Acetate Acetate- 1 59.05 59.05 +Tartrate Tartrate-2 0 148.09 148.09 +Glycine Glycine- 1 74.07 74.07 +Salicylate Salicylate-2 1 136.12 136.12 +Glutamate Glutamate-2 1 145.13 145.13 +Phthalate Phthalate-2 1 164.13 164.13 SOLUTION_SPECIES ####################################################### # essential definitions @@ -3691,12 +3691,12 @@ Greigite delta_h -0 kcal Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O -# # Log K gives too small a solubility < 10 mmol/L -# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K +# # Log K gives too small a solubility < 10 mmol/L +# # D. Parkhurst 7/13/09, Replacing log K with minteq version 4 log K # log_k -4.848 # delta_h 0.261 kcal - log_k -4.61 - delta_h 1 kJ + log_k -4.61 + delta_h 1 kJ Halite NaCl = Na+ + Cl- diff --git a/database/minteq.v4.dat b/database/minteq.v4.dat index 3e81fd8f..cae290fa 100644 --- a/database/minteq.v4.dat +++ b/database/minteq.v4.dat @@ -4,453 +4,453 @@ # $Id: minteq.v4.dat 11091 2016-04-21 15:20:05Z dlpark $ SOLUTION_MASTER_SPECIES -Alkalinity CO3-2 2 HCO3 61.0173 -E e- 1 0 0 -O H2O 0 O 16 -O(-2) H2O 0 O -O(0) O2 0 O -Ag Ag+ 0 Ag 107.868 -Al Al+3 0 Al 26.9815 -As H3AsO4 -1 As 74.9216 -As(3) H3AsO3 0 As -As(5) H3AsO4 -1 As -B H3BO3 0 B 10.81 -Ba Ba+2 0 Ba 137.33 -Be Be+2 0 Be 9.0122 -Br Br- 0 Br 79.904 -C CO3-2 2 CO3 12.0111 -C(4) CO3-2 2 CO3 12.0111 -Cyanide Cyanide- 1 Cyanide 26.0177 -Dom_a Dom_a 0 C 12.0111 -Dom_b Dom_b 0 C 12.0111 -Dom_c Dom_c 0 C 12.0111 -Ca Ca+2 0 Ca 40.078 -Cd Cd+2 0 Cd 112.41 -Cl Cl- 0 Cl 35.453 -Co Co+3 -1 Co 58.9332 -Co(2) Co+2 0 Co -Co(3) Co+3 -1 Co -Cr CrO4-2 1 Cr 51.996 -Cr(2) Cr+2 0 Cr -Cr(3) Cr(OH)2+ 0 Cr -Cr(6) CrO4-2 1 Cr -Cu Cu+2 0 Cu 63.546 -Cu(1) Cu+ 0 Cu -Cu(2) Cu+2 0 Cu -F F- 0 F 18.9984 -Fe Fe+3 -2 Fe 55.847 -Fe(2) Fe+2 0 Fe -Fe(3) Fe+3 -2 Fe -H H+ -1 H 1.0079 -H(0) H2 0 H -H(1) H+ -1 H -Hg Hg(OH)2 0 Hg 200.59 -Hg(0) Hg 0 Hg -Hg(1) Hg2+2 0 Hg -Hg(2) Hg(OH)2 0 Hg -I I- 0 I 126.904 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.941 -Mg Mg+2 0 Mg 24.305 -Mn Mn+3 0 Mn 54.938 -Mn(2) Mn+2 0 Mn -Mn(3) Mn+3 0 Mn -Mn(6) MnO4-2 0 Mn -Mn(7) MnO4- 0 Mn -Mo MoO4-2 0 Mo 95.94 -N NO3- 0 N 14.0067 -N(-3) NH4+ 0 N -N(3) NO2- 0 N -N(5) NO3- 0 N -Na Na+ 0 Na 22.9898 -Ni Ni+2 0 Ni 58.69 -P PO4-3 2 P 30.9738 -Pb Pb+2 0 Pb 207.2 -S SO4-2 0 SO4 32.066 -S(-2) HS- 1 S -#S(0) S 0.0 S -S(6) SO4-2 0 SO4 -Sb Sb(OH)6- 0 Sb 121.75 -Sb(3) Sb(OH)3 0 Sb -Sb(5) Sb(OH)6- 0 Sb -Se SeO4-2 0 Se 78.96 -Se(-2) HSe- 0 Se -Se(4) HSeO3- 0 Se -Se(6) SeO4-2 0 Se -Si H4SiO4 0 SiO2 28.0843 -Sn Sn(OH)6-2 0 Sn 118.71 -Sn(2) Sn(OH)2 0 Sn -Sn(4) Sn(OH)6-2 0 Sn -Sr Sr+2 0 Sr 87.62 -Tl Tl(OH)3 0 Tl 204.383 -Tl(1) Tl+ 0 Tl -Tl(3) Tl(OH)3 0 Tl -U UO2+2 0 U 238.029 -U(3) U+3 0 U -U(4) U+4 -4 U -U(5) UO2+ 0 U -U(6) UO2+2 0 U -V VO2+ -2 V 50.94 -V(2) V+2 0 V -V(3) V+3 -3 V -V(4) VO+2 0 V -V(5) VO2+ -2 V -Zn Zn+2 0 Zn 65.39 -Benzoate Benzoate- 0 121.116 121.116 -Phenylacetate Phenylacetate- 0 135.142 135.142 -Isophthalate Isophthalate-2 0 164.117 164.117 -Diethylamine Diethylamine 1 73.138 73.138 -Butylamine Butylamine 1 73.138 73.138 -Methylamine Methylamine 1 31.057 31.057 -Dimethylamine Dimethylamine 1 45.084 45.084 -Hexylamine Hexylamine 1 101.192 101.192 -Ethylenediamine Ethylenediamine 2 60.099 60.099 -Propylamine Propylamine 1 59.111 59.111 -Isopropylamine Isopropylamine 1 59.111 59.111 -Trimethylamine Trimethylamine 1 59.111 59.111 -Citrate Citrate-3 2 189.102 189.102 -Nta Nta-3 1 188.117 188.117 -Edta Edta-4 2 288.214 288.214 -Propionate Propionate- 1 73.072 73.072 -Butyrate Butyrate- 1 87.098 87.098 -Isobutyrate Isobutyrate- 1 87.098 87.098 -Two_picoline Two_picoline 1 93.128 93.128 -Three_picoline Three_picoline 1 93.128 93.128 -Four_picoline Four_picoline 1 93.128 93.128 -Formate Formate- 0 45.018 45.018 -Isovalerate Isovalerate- 1 101.125 101.125 -Valerate Valerate- 1 101.125 101.125 -Acetate Acetate- 1 59.045 59.045 -Tartarate Tartarate-2 0 148.072 148.072 -Glycine Glycine- 1 74.059 74.059 -Salicylate Salicylate-2 1 136.107 136.107 -Glutamate Glutamate-2 1 145.115 145.115 -Phthalate Phthalate-2 1 164.117 164.117 +Alkalinity CO3-2 2 HCO3 61.0173 +E e- 1 0 0 +O H2O 0 O 16 +O(-2) H2O 0 O +O(0) O2 0 O +Ag Ag+ 0 Ag 107.868 +Al Al+3 0 Al 26.9815 +As H3AsO4 -1 As 74.9216 +As(3) H3AsO3 0 As +As(5) H3AsO4 -1 As +B H3BO3 0 B 10.81 +Ba Ba+2 0 Ba 137.33 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.904 +C CO3-2 2 CO3 12.0111 +C(4) CO3-2 2 CO3 12.0111 +Cyanide Cyanide- 1 Cyanide 26.0177 +Dom_a Dom_a 0 C 12.0111 +Dom_b Dom_b 0 C 12.0111 +Dom_c Dom_c 0 C 12.0111 +Ca Ca+2 0 Ca 40.078 +Cd Cd+2 0 Cd 112.41 +Cl Cl- 0 Cl 35.453 +Co Co+3 -1 Co 58.9332 +Co(2) Co+2 0 Co +Co(3) Co+3 -1 Co +Cr CrO4-2 1 Cr 51.996 +Cr(2) Cr+2 0 Cr +Cr(3) Cr(OH)2+ 0 Cr +Cr(6) CrO4-2 1 Cr +Cu Cu+2 0 Cu 63.546 +Cu(1) Cu+ 0 Cu +Cu(2) Cu+2 0 Cu +F F- 0 F 18.9984 +Fe Fe+3 -2 Fe 55.847 +Fe(2) Fe+2 0 Fe +Fe(3) Fe+3 -2 Fe +H H+ -1 H 1.0079 +H(0) H2 0 H +H(1) H+ -1 H +Hg Hg(OH)2 0 Hg 200.59 +Hg(0) Hg 0 Hg +Hg(1) Hg2+2 0 Hg +Hg(2) Hg(OH)2 0 Hg +I I- 0 I 126.904 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.941 +Mg Mg+2 0 Mg 24.305 +Mn Mn+3 0 Mn 54.938 +Mn(2) Mn+2 0 Mn +Mn(3) Mn+3 0 Mn +Mn(6) MnO4-2 0 Mn +Mn(7) MnO4- 0 Mn +Mo MoO4-2 0 Mo 95.94 +N NO3- 0 N 14.0067 +N(-3) NH4+ 0 N +N(3) NO2- 0 N +N(5) NO3- 0 N +Na Na+ 0 Na 22.9898 +Ni Ni+2 0 Ni 58.69 +P PO4-3 2 P 30.9738 +Pb Pb+2 0 Pb 207.2 +S SO4-2 0 SO4 32.066 +S(-2) HS- 1 S +#S(0) S 0.0 S +S(6) SO4-2 0 SO4 +Sb Sb(OH)6- 0 Sb 121.75 +Sb(3) Sb(OH)3 0 Sb +Sb(5) Sb(OH)6- 0 Sb +Se SeO4-2 0 Se 78.96 +Se(-2) HSe- 0 Se +Se(4) HSeO3- 0 Se +Se(6) SeO4-2 0 Se +Si H4SiO4 0 SiO2 28.0843 +Sn Sn(OH)6-2 0 Sn 118.71 +Sn(2) Sn(OH)2 0 Sn +Sn(4) Sn(OH)6-2 0 Sn +Sr Sr+2 0 Sr 87.62 +Tl Tl(OH)3 0 Tl 204.383 +Tl(1) Tl+ 0 Tl +Tl(3) Tl(OH)3 0 Tl +U UO2+2 0 U 238.029 +U(3) U+3 0 U +U(4) U+4 -4 U +U(5) UO2+ 0 U +U(6) UO2+2 0 U +V VO2+ -2 V 50.94 +V(2) V+2 0 V +V(3) V+3 -3 V +V(4) VO+2 0 V +V(5) VO2+ -2 V +Zn Zn+2 0 Zn 65.39 +Benzoate Benzoate- 0 121.116 121.116 +Phenylacetate Phenylacetate- 0 135.142 135.142 +Isophthalate Isophthalate-2 0 164.117 164.117 +Diethylamine Diethylamine 1 73.138 73.138 +Butylamine Butylamine 1 73.138 73.138 +Methylamine Methylamine 1 31.057 31.057 +Dimethylamine Dimethylamine 1 45.084 45.084 +Hexylamine Hexylamine 1 101.192 101.192 +Ethylenediamine Ethylenediamine 2 60.099 60.099 +Propylamine Propylamine 1 59.111 59.111 +Isopropylamine Isopropylamine 1 59.111 59.111 +Trimethylamine Trimethylamine 1 59.111 59.111 +Citrate Citrate-3 2 189.102 189.102 +Nta Nta-3 1 188.117 188.117 +Edta Edta-4 2 288.214 288.214 +Propionate Propionate- 1 73.072 73.072 +Butyrate Butyrate- 1 87.098 87.098 +Isobutyrate Isobutyrate- 1 87.098 87.098 +Two_picoline Two_picoline 1 93.128 93.128 +Three_picoline Three_picoline 1 93.128 93.128 +Four_picoline Four_picoline 1 93.128 93.128 +Formate Formate- 0 45.018 45.018 +Isovalerate Isovalerate- 1 101.125 101.125 +Valerate Valerate- 1 101.125 101.125 +Acetate Acetate- 1 59.045 59.045 +Tartarate Tartarate-2 0 148.072 148.072 +Glycine Glycine- 1 74.059 74.059 +Salicylate Salicylate-2 1 136.107 136.107 +Glutamate Glutamate-2 1 145.115 145.115 +Phthalate Phthalate-2 1 164.117 164.117 SOLUTION_SPECIES e- = e- - log_k 0 + log_k 0 H2O = H2O - log_k 0 + log_k 0 Ag+ = Ag+ - log_k 0 + log_k 0 Al+3 = Al+3 - log_k 0 + log_k 0 H3AsO4 = H3AsO4 - log_k 0 + log_k 0 H3BO3 = H3BO3 - log_k 0 + log_k 0 Ba+2 = Ba+2 - log_k 0 + log_k 0 Be+2 = Be+2 - log_k 0 + log_k 0 Br- = Br- - log_k 0 + log_k 0 CO3-2 = CO3-2 - log_k 0 + log_k 0 Cyanide- = Cyanide- - log_k 0 + log_k 0 Dom_a = Dom_a - log_k 0 + log_k 0 Dom_b = Dom_b - log_k 0 + log_k 0 Dom_c = Dom_c - log_k 0 + log_k 0 Ca+2 = Ca+2 - log_k 0 + log_k 0 Cd+2 = Cd+2 - log_k 0 + log_k 0 Cl- = Cl- - log_k 0 + log_k 0 Co+3 = Co+3 - log_k 0 + log_k 0 CrO4-2 = CrO4-2 - log_k 0 + log_k 0 Cu+2 = Cu+2 - log_k 0 + log_k 0 F- = F- - log_k 0 + log_k 0 Fe+3 = Fe+3 - log_k 0 + log_k 0 H+ = H+ - log_k 0 + log_k 0 Hg(OH)2 = Hg(OH)2 - log_k 0 + log_k 0 I- = I- - log_k 0 + log_k 0 K+ = K+ - log_k 0 + log_k 0 Li+ = Li+ - log_k 0 + log_k 0 Mg+2 = Mg+2 - log_k 0 + log_k 0 Mn+3 = Mn+3 - log_k 0 + log_k 0 MoO4-2 = MoO4-2 - log_k 0 + log_k 0 NO3- = NO3- - log_k 0 + log_k 0 Na+ = Na+ - log_k 0 + log_k 0 Ni+2 = Ni+2 - log_k 0 + log_k 0 PO4-3 = PO4-3 - log_k 0 + log_k 0 Pb+2 = Pb+2 - log_k 0 + log_k 0 SO4-2 = SO4-2 - log_k 0 + log_k 0 Sb(OH)6- = Sb(OH)6- - log_k 0 + log_k 0 SeO4-2 = SeO4-2 - log_k 0 + log_k 0 H4SiO4 = H4SiO4 - log_k 0 + log_k 0 Sn(OH)6-2 = Sn(OH)6-2 - log_k 0 + log_k 0 Sr+2 = Sr+2 - log_k 0 + log_k 0 Tl(OH)3 = Tl(OH)3 - log_k 0 + log_k 0 UO2+2 = UO2+2 - log_k 0 + log_k 0 VO2+ = VO2+ - log_k 0 + log_k 0 Benzoate- = Benzoate- - log_k 0 + log_k 0 Phenylacetate- = Phenylacetate- - log_k 0 + log_k 0 Isophthalate-2 = Isophthalate-2 - log_k 0 + log_k 0 Zn+2 = Zn+2 - log_k 0 + log_k 0 Diethylamine = Diethylamine - log_k 0 + log_k 0 Butylamine = Butylamine - log_k 0 + log_k 0 Methylamine = Methylamine - log_k 0 + log_k 0 Dimethylamine = Dimethylamine - log_k 0 + log_k 0 Hexylamine = Hexylamine - log_k 0 + log_k 0 Ethylenediamine = Ethylenediamine - log_k 0 + log_k 0 Propylamine = Propylamine - log_k 0 + log_k 0 Isopropylamine = Isopropylamine - log_k 0 + log_k 0 Trimethylamine = Trimethylamine - log_k 0 + log_k 0 Citrate-3 = Citrate-3 - log_k 0 + log_k 0 Nta-3 = Nta-3 - log_k 0 + log_k 0 Edta-4 = Edta-4 - log_k 0 + log_k 0 Propionate- = Propionate- - log_k 0 + log_k 0 Butyrate- = Butyrate- - log_k 0 + log_k 0 Isobutyrate- = Isobutyrate- - log_k 0 + log_k 0 Two_picoline = Two_picoline - log_k 0 + log_k 0 Three_picoline = Three_picoline - log_k 0 + log_k 0 Four_picoline = Four_picoline - log_k 0 + log_k 0 Formate- = Formate- - log_k 0 + log_k 0 Isovalerate- = Isovalerate- - log_k 0 + log_k 0 Valerate- = Valerate- - log_k 0 + log_k 0 Acetate- = Acetate- - log_k 0 + log_k 0 Tartarate-2 = Tartarate-2 - log_k 0 + log_k 0 Glycine- = Glycine- - log_k 0 + log_k 0 Salicylate-2 = Salicylate-2 - log_k 0 + log_k 0 Glutamate-2 = Glutamate-2 - log_k 0 + log_k 0 Phthalate-2 = Phthalate-2 - log_k 0 + log_k 0 SOLUTION_SPECIES Fe+3 + e- = Fe+2 - log_k 13.032 - delta_h -42.7 kJ - -gamma 0 0 - # Id: 2802810 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: + log_k 13.032 + delta_h -42.7 kJ + -gamma 0 0 + # Id: 2802810 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: H3AsO4 + 2 e- + 2 H+ = H3AsO3 + H2O - log_k 18.898 - delta_h -125.6 kJ - -gamma 0 0 - # Id: 600610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 18.898 + delta_h -125.6 kJ + -gamma 0 0 + # Id: 600610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Sb(OH)6- + 2 e- + 3 H+ = Sb(OH)3 + 3 H2O - log_k 24.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 7407410 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 24.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 7407410 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + 3 e- + 4 H+ = U+3 + 2 H2O - log_k 0.42 - delta_h -42 kJ - -gamma 0 0 - # Id: 8908930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.42 + delta_h -42 kJ + -gamma 0 0 + # Id: 8908930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + 2 e- + 4 H+ = U+4 + 2 H2O - log_k 9.216 - delta_h -144.1 kJ - -gamma 0 0 - # Id: 8918930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 9.216 + delta_h -144.1 kJ + -gamma 0 0 + # Id: 8918930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + e- = UO2+ - log_k 2.785 - delta_h -13.8 kJ - -gamma 0 0 - # Id: 8928930 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.785 + delta_h -13.8 kJ + -gamma 0 0 + # Id: 8928930 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: e- + Mn+3 = Mn+2 - log_k 25.35 - delta_h -107.8 kJ - -gamma 0 0 - # Id: 4704710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 25.35 + delta_h -107.8 kJ + -gamma 0 0 + # Id: 4704710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + e- = Co+2 - log_k 32.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2002010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 32.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2002010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+2 + e- = Cu+ - log_k 2.69 - delta_h 6.9 kJ - -gamma 0 0 - # Id: 2302310 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.69 + delta_h 6.9 kJ + -gamma 0 0 + # Id: 2302310 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: V+3 + e- = V+2 - log_k -4.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 9009010 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -4.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 9009010 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: VO+2 + e- + 2 H+ = V+3 + H2O - log_k 5.696 - delta_h 0 kJ - -gamma 0 0 - # Id: 9019020 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 5.696 + delta_h 0 kJ + -gamma 0 0 + # Id: 9019020 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: VO2+ + e- + 2 H+ = VO+2 + H2O - log_k 16.903 - delta_h -122.7 kJ - -gamma 0 0 - # Id: 9029030 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 16.903 + delta_h -122.7 kJ + -gamma 0 0 + # Id: 9029030 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O - log_k 33.66 - delta_h -60.14 kJ - -gamma 0 0 - # Id: 7307320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 33.66 + delta_h -60.14 kJ + -gamma 0 0 + # Id: 7307320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Sn(OH)6-2 + 2 e- + 4 H+ = Sn(OH)2 + 4 H2O - log_k 19.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 7907910 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 19.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 7907910 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl(OH)3 + 2 e- + 3 H+ = Tl+ + 3 H2O - log_k 45.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 8708710 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 45.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8708710 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: HSeO3- + 6 e- + 6 H+ = HSe- + 3 H2O - log_k 44.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 7607610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 44.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 7607610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: SeO4-2 + 2 e- + 3 H+ = HSeO3- + H2O - log_k 36.308 - delta_h -201.2 kJ - -gamma 0 0 - # Id: 7617620 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 36.308 + delta_h -201.2 kJ + -gamma 0 0 + # Id: 7617620 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.5 Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 - # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: 2 Hg(OH)2 + 4 H+ + 2 e- = Hg2+2 + 4 H2O - log_k 43.185 - delta_h -63.59 kJ - -gamma 0 0 - # Id: 3603610 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 43.185 + delta_h -63.59 kJ + -gamma 0 0 + # Id: 3603610 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 2 H+ + e- = Cr+2 + 2 H2O - log_k 2.947 - delta_h 6.36 kJ - -gamma 0 0 - # Id: 2102110 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.947 + delta_h 6.36 kJ + -gamma 0 0 + # Id: 2102110 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + 6 H+ + 3 e- = Cr(OH)2+ + 2 H2O - log_k 67.376 - delta_h -103 kJ - -gamma 0 0 - # Id: 2112120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 67.376 + delta_h -103 kJ + -gamma 0 0 + # Id: 2112120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 H2O = O2 + 4 H+ + 4 e- -# Adjusted for equation to aqueous species - log_k -85.9951 +# Adjusted for equation to aqueous species + log_k -85.9951 -analytic 38.0229 7.99407E-3 -2.7655e+4 -1.4506e+1 199838.45 2 H+ + 2 e- = H2 @@ -468,12205 +468,12205 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -gamma 2.5 0 Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 - # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 - # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S-2 + H+ - log_k -17.3 - delta_h 49.4 kJ - -gamma 5 0 - # Id: 3307301 - # log K source: LMa1987 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k -17.3 + delta_h 49.4 kJ + -gamma 5 0 + # Id: 3307301 + # log K source: LMa1987 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 HSe- = Se-2 + H+ - log_k -15 - delta_h 48.116 kJ - -gamma 0 0 - # Id: 3307601 - # log K source: SCD3.02 (1968 DKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -15 + delta_h 48.116 kJ + -gamma 0 0 + # Id: 3307601 + # log K source: SCD3.02 (1968 DKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ = Tl+3 + 3 H2O - log_k 3.291 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 0.5 Hg2+2 + e- = Hg - log_k 6.5667 - delta_h -45.735 kJ - -gamma 0 0 - # Id: 3600000 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 6.5667 + delta_h -45.735 kJ + -gamma 0 0 + # Id: 3600000 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + 2 H+ = Hg+2 + 2 H2O - log_k 6.194 - delta_h -39.72 kJ - -gamma 0 0 - # Id: 3613300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 6.194 + delta_h -39.72 kJ + -gamma 0 0 + # Id: 3613300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ = Cr+3 + 2 H2O - log_k 9.5688 - delta_h -129.62 kJ - -gamma 0 0 - # Id: 2113300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.10 20.0 + log_k 9.5688 + delta_h -129.62 kJ + -gamma 0 0 + # Id: 2113300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 20.0 H2O = OH- + H+ - log_k -13.997 - delta_h 55.81 kJ - -gamma 3.5 0 - # Id: 3300020 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -13.997 + delta_h 55.81 kJ + -gamma 3.5 0 + # Id: 3300020 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ = Sn+2 + 2 H2O - log_k 7.094 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 7.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + H+ = SnOH+ + H2O - log_k 3.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + H2O = Sn(OH)3- + H+ - log_k -9.497 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -9.497 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Sn(OH)2 + 2 H+ = Sn2(OH)2+2 + 2 H2O - log_k 9.394 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 9.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 3 Sn(OH)2 + 2 H+ = Sn3(OH)4+2 + 2 H2O - log_k 14.394 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 14.394 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Sn(OH)2 = HSnO2- + H+ - log_k -8.9347 - delta_h 0 kJ - -gamma 0 0 - # Id: 7903306 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -8.9347 + delta_h 0 kJ + -gamma 0 0 + # Id: 7903306 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Sn(OH)6-2 + 6 H+ = Sn+4 + 6 H2O - log_k 21.2194 - delta_h 0 kJ - -gamma 0 0 - # Id: 7913301 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 21.2194 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913301 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Sn(OH)6-2 = SnO3-2 + 3 H2O - log_k -2.2099 - delta_h 0 kJ - -gamma 0 0 - # Id: 7913302 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -2.2099 + delta_h 0 kJ + -gamma 0 0 + # Id: 7913302 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + H2O = PbOH+ + H+ - log_k -7.597 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -7.597 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ - log_k -17.094 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -17.094 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Pb+2 + H2O = Pb2OH+3 + H+ - log_k -6.397 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -6.397 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ - log_k -23.888 - delta_h 115.24 kJ - -gamma 0 0 - # Id: 6003304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -23.888 + delta_h 115.24 kJ + -gamma 0 0 + # Id: 6003304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ - log_k -39.699 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003305 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -39.699 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003305 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 4 Pb+2 + 4 H2O = Pb4(OH)4+4 + 4 H+ - log_k -19.988 - delta_h 88.24 kJ - -gamma 0 0 - # Id: 6003306 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -19.988 + delta_h 88.24 kJ + -gamma 0 0 + # Id: 6003306 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H3BO3 + F- = BF(OH)3- - log_k -0.399 - delta_h 7.7404 kJ - -gamma 2.5 0 - # Id: 902700 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -0.399 + delta_h 7.7404 kJ + -gamma 2.5 0 + # Id: 902700 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O - log_k 7.63 - delta_h 6.8408 kJ - -gamma 2.5 0 - # Id: 902701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 7.63 + delta_h 6.8408 kJ + -gamma 2.5 0 + # Id: 902701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3BO3 + 3 F- + 2 H+ = BF3OH- + 2 H2O - log_k 13.22 - delta_h -20.4897 kJ - -gamma 2.5 0 - # Id: 902702 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 13.22 + delta_h -20.4897 kJ + -gamma 2.5 0 + # Id: 902702 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Al+3 + H2O = AlOH+2 + H+ - log_k -4.997 - delta_h 47.81 kJ - -gamma 5.4 0 - # Id: 303300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -4.997 + delta_h 47.81 kJ + -gamma 5.4 0 + # Id: 303300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 2 H2O = Al(OH)2+ + 2 H+ - log_k -10.094 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 303301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -10.094 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 303301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Al+3 + 3 H2O = Al(OH)3 + 3 H+ - log_k -16.791 - delta_h 0 kJ - -gamma 0 0 - # Id: 303303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -16.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 303303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Al+3 + 4 H2O = Al(OH)4- + 4 H+ - log_k -22.688 - delta_h 173.24 kJ - -gamma 4.5 0 - # Id: 303302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -22.688 + delta_h 173.24 kJ + -gamma 4.5 0 + # Id: 303302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + H2O = TlOH + H+ - log_k -13.207 - delta_h 56.81 kJ - -gamma 0 0 - # Id: 8703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -13.207 + delta_h 56.81 kJ + -gamma 0 0 + # Id: 8703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 2 H+ = TlOH+2 + 2 H2O - log_k 2.694 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.694 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + H+ = Tl(OH)2+ + H2O - log_k 1.897 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 1.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + H2O = Tl(OH)4- + H+ - log_k -11.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -11.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + H2O = ZnOH+ + H+ - log_k -8.997 - delta_h 55.81 kJ - -gamma 0 0 - # Id: 9503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -8.997 + delta_h 55.81 kJ + -gamma 0 0 + # Id: 9503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ - log_k -17.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -17.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ - log_k -28.091 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -28.091 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ - log_k -40.488 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -40.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cd+2 + H2O = CdOH+ + H+ - log_k -10.097 - delta_h 54.81 kJ - -gamma 0 0 - # Id: 1603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -10.097 + delta_h 54.81 kJ + -gamma 0 0 + # Id: 1603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ - log_k -20.294 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -20.294 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ - log_k -32.505 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k -32.505 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ - log_k -47.288 - delta_h 0 kJ - -gamma 0 0 - # Id: 1603303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -47.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 1603303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Cd+2 + H2O = Cd2OH+3 + H+ - log_k -9.397 - delta_h 45.81 kJ - -gamma 0 0 - # Id: 1603304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -9.397 + delta_h 45.81 kJ + -gamma 0 0 + # Id: 1603304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + H+ = HgOH+ + H2O - log_k 2.797 - delta_h -18.91 kJ - -gamma 0 0 - # Id: 3613302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.797 + delta_h -18.91 kJ + -gamma 0 0 + # Id: 3613302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + H2O = Hg(OH)3- + H+ - log_k -14.897 - delta_h 0 kJ - -gamma 0 0 - # Id: 3613303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -14.897 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + H2O = CuOH+ + H+ - log_k -7.497 - delta_h 35.81 kJ - -gamma 4 0 - # Id: 2313300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -7.497 + delta_h 35.81 kJ + -gamma 4 0 + # Id: 2313300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ - log_k -16.194 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -16.194 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ - log_k -26.879 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -26.879 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ - log_k -39.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 2313303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -39.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 2313303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ - log_k -10.594 - delta_h 76.62 kJ - -gamma 0 0 - # Id: 2313304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -10.594 + delta_h 76.62 kJ + -gamma 0 0 + # Id: 2313304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + H2O = AgOH + H+ - log_k -11.997 - delta_h 0 kJ - -gamma 0 0 - # Id: 203300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -11.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 203300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + 2 H2O = Ag(OH)2- + 2 H+ - log_k -24.004 - delta_h 0 kJ - -gamma 0 0 - # Id: 203301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -24.004 + delta_h 0 kJ + -gamma 0 0 + # Id: 203301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + H2O = NiOH+ + H+ - log_k -9.897 - delta_h 51.81 kJ - -gamma 0 0 - # Id: 5403300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -9.897 + delta_h 51.81 kJ + -gamma 0 0 + # Id: 5403300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ - log_k -18.994 - delta_h 0 kJ - -gamma 0 0 - # Id: 5403301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -18.994 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ - log_k -29.991 - delta_h 0 kJ - -gamma 0 0 - # Id: 5403302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -29.991 + delta_h 0 kJ + -gamma 0 0 + # Id: 5403302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + H2O = CoOH+ + H+ - log_k -9.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -9.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 2 H2O = Co(OH)2 + 2 H+ - log_k -18.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -18.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 3 H2O = Co(OH)3- + 3 H+ - log_k -31.491 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -31.491 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 4 H2O = Co(OH)4-2 + 4 H+ - log_k -46.288 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -46.288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Co+2 + H2O = Co2OH+3 + H+ - log_k -10.997 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -10.997 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 4 Co+2 + 4 H2O = Co4(OH)4+4 + 4 H+ - log_k -30.488 - delta_h 0 kJ - -gamma 0 0 - # Id: 2003306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -30.488 + delta_h 0 kJ + -gamma 0 0 + # Id: 2003306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 2 H2O = CoOOH- + 3 H+ - log_k -32.0915 - delta_h 260.454 kJ - -gamma 0 0 - # Id: 2003305 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -32.0915 + delta_h 260.454 kJ + -gamma 0 0 + # Id: 2003305 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + H2O = CoOH+2 + H+ - log_k -1.291 - delta_h 0 kJ - -gamma 0 0 - # Id: 2013300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k -1.291 + delta_h 0 kJ + -gamma 0 0 + # Id: 2013300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Fe+2 + H2O = FeOH+ + H+ - log_k -9.397 - delta_h 55.81 kJ - -gamma 5 0 - # Id: 2803300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -9.397 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 2803300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ - log_k -20.494 - delta_h 119.62 kJ - -gamma 0 0 - # Id: 2803302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -20.494 + delta_h 119.62 kJ + -gamma 0 0 + # Id: 2803302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ - log_k -28.991 - delta_h 126.43 kJ - -gamma 5 0 - # Id: 2803301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -28.991 + delta_h 126.43 kJ + -gamma 5 0 + # Id: 2803301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + H2O = FeOH+2 + H+ - log_k -2.187 - delta_h 41.81 kJ - -gamma 5 0 - # Id: 2813300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -2.187 + delta_h 41.81 kJ + -gamma 5 0 + # Id: 2813300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ - log_k -4.594 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2813301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -4.594 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ - log_k -12.56 - delta_h 103.8 kJ - -gamma 0 0 - # Id: 2813302 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 + log_k -12.56 + delta_h 103.8 kJ + -gamma 0 0 + # Id: 2813302 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ - log_k -21.588 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2813303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -21.588 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2813303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ - log_k -2.854 - delta_h 57.62 kJ - -gamma 0 0 - # Id: 2813304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -2.854 + delta_h 57.62 kJ + -gamma 0 0 + # Id: 2813304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ - log_k -6.288 - delta_h 65.24 kJ - -gamma 0 0 - # Id: 2813305 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -6.288 + delta_h 65.24 kJ + -gamma 0 0 + # Id: 2813305 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Mn+2 + H2O = MnOH+ + H+ - log_k -10.597 - delta_h 55.81 kJ - -gamma 5 0 - # Id: 4703300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -10.597 + delta_h 55.81 kJ + -gamma 5 0 + # Id: 4703300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ - log_k -34.8 - delta_h 0 kJ - -gamma 5 0 - # Id: 4703301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -34.8 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Mn+2 + 4 H2O = Mn(OH)4-2 + 4 H+ - log_k -48.288 - delta_h 0 kJ - -gamma 5 0 - # Id: 4703302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -48.288 + delta_h 0 kJ + -gamma 5 0 + # Id: 4703302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- - log_k -127.794 - delta_h 822.67 kJ - -gamma 3 0 - # Id: 4700020 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -127.794 + delta_h 822.67 kJ + -gamma 3 0 + # Id: 4700020 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- - log_k -118.422 - delta_h 711.07 kJ - -gamma 5 0 - # Id: 4700021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -118.422 + delta_h 711.07 kJ + -gamma 5 0 + # Id: 4700021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Cr(OH)2+ + H+ = Cr(OH)+2 + H2O - log_k 5.9118 - delta_h -77.91 kJ - -gamma 0 0 - # Id: 2113301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 5.9118 + delta_h -77.91 kJ + -gamma 0 0 + # Id: 2113301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + H2O = Cr(OH)3 + H+ - log_k -8.4222 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113302 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -8.4222 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113302 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H2O = Cr(OH)4- + 2 H+ - log_k -17.8192 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113303 - # log K source: SCD3.02 (1983 RCa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -17.8192 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113303 + # log K source: SCD3.02 (1983 RCa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ = CrO2- + 2 H+ - log_k -17.7456 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -17.7456 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: V+2 + H2O = VOH+ + H+ - log_k -6.487 - delta_h 59.81 kJ - -gamma 0 0 - # Id: 9003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -6.487 + delta_h 59.81 kJ + -gamma 0 0 + # Id: 9003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 V+3 + H2O = VOH+2 + H+ - log_k -2.297 - delta_h 43.81 kJ - -gamma 0 0 - # Id: 9013300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -2.297 + delta_h 43.81 kJ + -gamma 0 0 + # Id: 9013300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 V+3 + 2 H2O = V(OH)2+ + 2 H+ - log_k -6.274 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k -6.274 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 V+3 + 3 H2O = V(OH)3 + 3 H+ - log_k -3.0843 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013302 - # log K source: SCD3.02 (1978 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k -3.0843 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013302 + # log K source: SCD3.02 (1978 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 2 V+3 + 2 H2O = V2(OH)2+4 + 2 H+ - log_k -3.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013304 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -3.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013304 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 V+3 + 3 H2O = V2(OH)3+3 + 3 H+ - log_k -10.1191 - delta_h 0 kJ - -gamma 0 0 - # Id: 9013303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k -10.1191 + delta_h 0 kJ + -gamma 0 0 + # Id: 9013303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 VO+2 + 2 H2O = V(OH)3+ + H+ - log_k -5.697 - delta_h 0 kJ - -gamma 0 0 - # Id: 9023300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -5.697 + delta_h 0 kJ + -gamma 0 0 + # Id: 9023300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 VO+2 + 2 H2O = H2V2O4+2 + 2 H+ - log_k -6.694 - delta_h 53.62 kJ - -gamma 0 0 - # Id: 9023301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -6.694 + delta_h 53.62 kJ + -gamma 0 0 + # Id: 9023301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 U+4 + H2O = UOH+3 + H+ - log_k -0.597 - delta_h 47.81 kJ - -gamma 0 0 - # Id: 8913300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -0.597 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8913300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 U+4 + 2 H2O = U(OH)2+2 + 2 H+ - log_k -2.27 - delta_h 74.1823 kJ - -gamma 0 0 - # Id: 8913301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -2.27 + delta_h 74.1823 kJ + -gamma 0 0 + # Id: 8913301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 3 H2O = U(OH)3+ + 3 H+ - log_k -4.935 - delta_h 94.7467 kJ - -gamma 0 0 - # Id: 8913302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -4.935 + delta_h 94.7467 kJ + -gamma 0 0 + # Id: 8913302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 4 H2O = U(OH)4 + 4 H+ - log_k -8.498 - delta_h 103.596 kJ - -gamma 0 0 - # Id: 8913303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -8.498 + delta_h 103.596 kJ + -gamma 0 0 + # Id: 8913303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 5 H2O = U(OH)5- + 5 H+ - log_k -13.12 - delta_h 115.374 kJ - -gamma 0 0 - # Id: 8913304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -13.12 + delta_h 115.374 kJ + -gamma 0 0 + # Id: 8913304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ - log_k -17.155 - delta_h 0 kJ - -gamma 0 0 - # Id: 8913305 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -17.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 8913305 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 UO2+2 + H2O = UO2OH+ + H+ - log_k -5.897 - delta_h 47.81 kJ - -gamma 0 0 - # Id: 8933300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -5.897 + delta_h 47.81 kJ + -gamma 0 0 + # Id: 8933300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ - log_k -5.574 - delta_h 41.82 kJ - -gamma 0 0 - # Id: 8933301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -5.574 + delta_h 41.82 kJ + -gamma 0 0 + # Id: 8933301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ - log_k -15.585 - delta_h 108.05 kJ - -gamma 0 0 - # Id: 8933302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -15.585 + delta_h 108.05 kJ + -gamma 0 0 + # Id: 8933302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Be+2 + H2O = BeOH+ + H+ - log_k -5.397 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -5.397 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Be+2 + 2 H2O = Be(OH)2 + 2 H+ - log_k -13.594 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -13.594 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Be+2 + 3 H2O = Be(OH)3- + 3 H+ - log_k -23.191 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103303 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -23.191 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103303 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Be+2 + 4 H2O = Be(OH)4-2 + 4 H+ - log_k -37.388 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103304 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -37.388 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103304 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 Be+2 + H2O = Be2OH+3 + H+ - log_k -3.177 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103305 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k -3.177 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103305 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 3 Be+2 + 3 H2O = Be3(OH)3+3 + 3 H+ - log_k -8.8076 - delta_h 0 kJ - -gamma 6.5 0 - # Id: 1103306 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k -8.8076 + delta_h 0 kJ + -gamma 6.5 0 + # Id: 1103306 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Mg+2 + H2O = MgOH+ + H+ - log_k -11.397 - delta_h 67.81 kJ - -gamma 6.5 0 - # Id: 4603300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -11.397 + delta_h 67.81 kJ + -gamma 6.5 0 + # Id: 4603300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + H2O = CaOH+ + H+ - log_k -12.697 - delta_h 64.11 kJ - -gamma 6 0 - # Id: 1503300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -12.697 + delta_h 64.11 kJ + -gamma 6 0 + # Id: 1503300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sr+2 + H2O = SrOH+ + H+ - log_k -13.177 - delta_h 60.81 kJ - -gamma 5 0 - # Id: 8003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -13.177 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 8003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ba+2 + H2O = BaOH+ + H+ - log_k -13.357 - delta_h 60.81 kJ - -gamma 5 0 - # Id: 1003300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -13.357 + delta_h 60.81 kJ + -gamma 5 0 + # Id: 1003300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 H+ + F- = HF - log_k 3.17 - delta_h 13.3 kJ - -gamma 0 0 - # Id: 3302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.17 + delta_h 13.3 kJ + -gamma 0 0 + # Id: 3302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 H+ + 2 F- = HF2- - log_k 3.75 - delta_h 17.4 kJ - -gamma 3.5 0 - # Id: 3302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.75 + delta_h 17.4 kJ + -gamma 3.5 0 + # Id: 3302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 2 F- + 2 H+ = H2F2 - log_k 6.768 - delta_h 0 kJ - -gamma 0 0 - # Id: 3302702 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 6.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 3302702 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Sb(OH)3 + F- + H+ = SbOF + 2 H2O - log_k 6.1864 - delta_h 0 kJ - -gamma 0 0 - # Id: 7402700 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 6.1864 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402700 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + F- + H+ = Sb(OH)2F + H2O - log_k 6.1937 - delta_h 0 kJ - -gamma 0 0 - # Id: 7402702 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 6.1937 + delta_h 0 kJ + -gamma 0 0 + # Id: 7402702 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O - log_k 30.18 - delta_h -68 kJ - -gamma 5 0 - # Id: 7702700 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 + log_k 30.18 + delta_h -68 kJ + -gamma 5 0 + # Id: 7702700 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + F- = SnF+ + 2 H2O - log_k 11.582 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902701 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 11.582 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902701 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Sn(OH)2 + 2 H+ + 2 F- = SnF2 + 2 H2O - log_k 14.386 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902702 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 14.386 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902702 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Sn(OH)2 + 2 H+ + 3 F- = SnF3- + 2 H2O - log_k 17.206 - delta_h 0 kJ - -gamma 0 0 - # Id: 7902703 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 17.206 + delta_h 0 kJ + -gamma 0 0 + # Id: 7902703 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Sn(OH)6-2 + 6 H+ + 6 F- = SnF6-2 + 6 H2O - log_k 33.5844 - delta_h 0 kJ - -gamma 0 0 - # Id: 7912701 - # log K source: Bard85 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 33.5844 + delta_h 0 kJ + -gamma 0 0 + # Id: 7912701 + # log K source: Bard85 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + F- = PbF+ - log_k 1.848 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 1.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Pb+2 + 2 F- = PbF2 - log_k 3.142 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 3.142 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Pb+2 + 3 F- = PbF3- - log_k 3.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002702 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002702 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 4 F- = PbF4-2 - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 6002703 - # log K source: SCD3.02 (1956 TKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 6002703 + # log K source: SCD3.02 (1956 TKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O - log_k 19.912 - delta_h -18.67 kJ - -gamma 2.5 0 - # Id: 902703 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 1.00 25.0 + log_k 19.912 + delta_h -18.67 kJ + -gamma 2.5 0 + # Id: 902703 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 1.00 25.0 Al+3 + F- = AlF+2 - log_k 7 - delta_h 4.6 kJ - -gamma 5.4 0 - # Id: 302700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 7 + delta_h 4.6 kJ + -gamma 5.4 0 + # Id: 302700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 2 F- = AlF2+ - log_k 12.6 - delta_h 8.3 kJ - -gamma 5.4 0 - # Id: 302701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 12.6 + delta_h 8.3 kJ + -gamma 5.4 0 + # Id: 302701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 3 F- = AlF3 - log_k 16.7 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 302702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 16.7 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 302702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 4 F- = AlF4- - log_k 19.4 - delta_h 8.7 kJ - -gamma 4.5 0 - # Id: 302703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 19.4 + delta_h 8.7 kJ + -gamma 4.5 0 + # Id: 302703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + F- = TlF - log_k 0.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 8702700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 8702700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + F- = ZnF+ - log_k 1.3 - delta_h 11 kJ - -gamma 0 0 - # Id: 9502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.3 + delta_h 11 kJ + -gamma 0 0 + # Id: 9502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + F- = CdF+ - log_k 1.2 - delta_h 5 kJ - -gamma 0 0 - # Id: 1602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.2 + delta_h 5 kJ + -gamma 0 0 + # Id: 1602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 F- = CdF2 - log_k 1.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 1602701 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 1.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1602701 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 2 H+ + F- = HgF+ + 2 H2O - log_k 7.763 - delta_h -35.72 kJ - -gamma 0 0 - # Id: 3612701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 7.763 + delta_h -35.72 kJ + -gamma 0 0 + # Id: 3612701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Cu+2 + F- = CuF+ - log_k 1.8 - delta_h 13 kJ - -gamma 0 0 - # Id: 2312700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.8 + delta_h 13 kJ + -gamma 0 0 + # Id: 2312700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + F- = AgF - log_k 0.4 - delta_h 12 kJ - -gamma 0 0 - # Id: 202700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 202700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + F- = NiF+ - log_k 1.4 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 5402700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.4 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 5402700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Co+2 + F- = CoF+ - log_k 1.5 - delta_h 9.2 kJ - -gamma 0 0 - # Id: 2002700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.5 + delta_h 9.2 kJ + -gamma 0 0 + # Id: 2002700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Fe+3 + F- = FeF+2 - log_k 6.04 - delta_h 10 kJ - -gamma 5 0 - # Id: 2812700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 6.04 + delta_h 10 kJ + -gamma 5 0 + # Id: 2812700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 F- = FeF2+ - log_k 10.4675 - delta_h 17 kJ - -gamma 5 0 - # Id: 2812701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 10.4675 + delta_h 17 kJ + -gamma 5 0 + # Id: 2812701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Fe+3 + 3 F- = FeF3 - log_k 13.617 - delta_h 29 kJ - -gamma 0 0 - # Id: 2812702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 13.617 + delta_h 29 kJ + -gamma 0 0 + # Id: 2812702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Mn+2 + F- = MnF+ - log_k 1.6 - delta_h 11 kJ - -gamma 5 0 - # Id: 4702700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.6 + delta_h 11 kJ + -gamma 5 0 + # Id: 4702700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ + F- = CrF+2 + 2 H2O - log_k 14.7688 - delta_h -70.2452 kJ - -gamma 0 0 - # Id: 2112700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 14.7688 + delta_h -70.2452 kJ + -gamma 0 0 + # Id: 2112700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 VO+2 + F- = VOF+ - log_k 3.778 - delta_h 7.9 kJ - -gamma 0 0 - # Id: 9022700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 3.778 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 9022700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 VO+2 + 2 F- = VOF2 - log_k 6.352 - delta_h 14 kJ - -gamma 0 0 - # Id: 9022701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 6.352 + delta_h 14 kJ + -gamma 0 0 + # Id: 9022701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 VO+2 + 3 F- = VOF3- - log_k 7.902 - delta_h 20 kJ - -gamma 0 0 - # Id: 9022702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 7.902 + delta_h 20 kJ + -gamma 0 0 + # Id: 9022702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 VO+2 + 4 F- = VOF4-2 - log_k 8.508 - delta_h 26 kJ - -gamma 0 0 - # Id: 9022703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 8.508 + delta_h 26 kJ + -gamma 0 0 + # Id: 9022703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 VO2+ + F- = VO2F - log_k 3.244 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 3.244 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 VO2+ + 2 F- = VO2F2- - log_k 5.804 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 5.804 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 VO2+ + 3 F- = VO2F3-2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 VO2+ + 4 F- = VO2F4-3 - log_k 6.592 - delta_h 0 kJ - -gamma 0 0 - # Id: 9032703 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 6.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 9032703 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 U+4 + F- = UF+3 - log_k 9.3 - delta_h 21.1292 kJ - -gamma 0 0 - # Id: 8912700 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 9.3 + delta_h 21.1292 kJ + -gamma 0 0 + # Id: 8912700 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 U+4 + 2 F- = UF2+2 - log_k 16.4 - delta_h 30.1248 kJ - -gamma 0 0 - # Id: 8912701 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 16.4 + delta_h 30.1248 kJ + -gamma 0 0 + # Id: 8912701 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 U+4 + 3 F- = UF3+ - log_k 21.6 - delta_h 29.9156 kJ - -gamma 0 0 - # Id: 8912702 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 21.6 + delta_h 29.9156 kJ + -gamma 0 0 + # Id: 8912702 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 U+4 + 4 F- = UF4 - log_k 23.64 - delta_h 19.2464 kJ - -gamma 0 0 - # Id: 8912703 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 23.64 + delta_h 19.2464 kJ + -gamma 0 0 + # Id: 8912703 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 5 F- = UF5- - log_k 25.238 - delta_h 20.2924 kJ - -gamma 0 0 - # Id: 8912704 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 25.238 + delta_h 20.2924 kJ + -gamma 0 0 + # Id: 8912704 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 6 F- = UF6-2 - log_k 27.718 - delta_h 13.8072 kJ - -gamma 0 0 - # Id: 8912705 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 27.718 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 8912705 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + F- = UO2F+ - log_k 5.14 - delta_h 1 kJ - -gamma 0 0 - # Id: 8932700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 5.14 + delta_h 1 kJ + -gamma 0 0 + # Id: 8932700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 F- = UO2F2 - log_k 8.6 - delta_h 2 kJ - -gamma 0 0 - # Id: 8932701 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 8.6 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932701 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 3 F- = UO2F3- - log_k 11 - delta_h 2 kJ - -gamma 0 0 - # Id: 8932702 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11 + delta_h 2 kJ + -gamma 0 0 + # Id: 8932702 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 4 F- = UO2F4-2 - log_k 11.9 - delta_h 0.4 kJ - -gamma 0 0 - # Id: 8932703 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11.9 + delta_h 0.4 kJ + -gamma 0 0 + # Id: 8932703 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Be+2 + F- = BeF+ - log_k 5.249 - delta_h 0 kJ - -gamma 0 0 - # Id: 1102701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 5.249 + delta_h 0 kJ + -gamma 0 0 + # Id: 1102701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Be+2 + 2 F- = BeF2 - log_k 9.1285 - delta_h -4 kJ - -gamma 0 0 - # Id: 1102702 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 9.1285 + delta_h -4 kJ + -gamma 0 0 + # Id: 1102702 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Be+2 + 3 F- = BeF3- - log_k 11.9085 - delta_h -8 kJ - -gamma 0 0 - # Id: 1102703 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 11.9085 + delta_h -8 kJ + -gamma 0 0 + # Id: 1102703 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Mg+2 + F- = MgF+ - log_k 2.05 - delta_h 13 kJ - -gamma 4.5 0 - # Id: 4602700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.05 + delta_h 13 kJ + -gamma 4.5 0 + # Id: 4602700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + F- = CaF+ - log_k 1.038 - delta_h 14 kJ - -gamma 5 0 - # Id: 1502700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 1.038 + delta_h 14 kJ + -gamma 5 0 + # Id: 1502700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Sr+2 + F- = SrF+ - log_k 0.548 - delta_h 16 kJ - -gamma 0 0 - # Id: 8002701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 0.548 + delta_h 16 kJ + -gamma 0 0 + # Id: 8002701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 Na+ + F- = NaF - log_k -0.2 - delta_h 12 kJ - -gamma 0 0 - # Id: 5002700 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -0.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 5002700 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + Cl- = SnCl+ + 2 H2O - log_k 8.734 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 8.734 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + 2 Cl- = SnCl2 + 2 H2O - log_k 9.524 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 9.524 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + 3 Cl- = SnCl3- + 2 H2O - log_k 8.3505 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 + log_k 8.3505 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 Pb+2 + Cl- = PbCl+ - log_k 1.55 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 6001800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.55 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 6001800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 Cl- = PbCl2 - log_k 2.2 - delta_h 12 kJ - -gamma 0 0 - # Id: 6001801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.2 + delta_h 12 kJ + -gamma 0 0 + # Id: 6001801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 3 Cl- = PbCl3- - log_k 1.8 - delta_h 4 kJ - -gamma 0 0 - # Id: 6001802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.8 + delta_h 4 kJ + -gamma 0 0 + # Id: 6001802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 4 Cl- = PbCl4-2 - log_k 1.46 - delta_h 14.7695 kJ - -gamma 0 0 - # Id: 6001803 - # log K source: SCD3.02 (1984 SEa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 1.46 + delta_h 14.7695 kJ + -gamma 0 0 + # Id: 6001803 + # log K source: SCD3.02 (1984 SEa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl+ + Cl- = TlCl - log_k 0.51 - delta_h -6.2 kJ - -gamma 0 0 - # Id: 8701800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.51 + delta_h -6.2 kJ + -gamma 0 0 + # Id: 8701800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + 2 Cl- = TlCl2- - log_k 0.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 8701801 - # log K source: SCD3.02 (1992 RAb) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701801 + # log K source: SCD3.02 (1992 RAb) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ + Cl- = TlCl+2 + 3 H2O - log_k 11.011 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11.011 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ + 2 Cl- = TlCl2+ + 3 H2O - log_k 16.771 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 16.771 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ + 3 Cl- = TlCl3 + 3 H2O - log_k 19.791 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 19.791 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + 3 H+ + 4 Cl- = TlCl4- + 3 H2O - log_k 21.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + Cl- + 2 H+ = TlOHCl+ + 2 H2O - log_k 10.629 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 10.629 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + Cl- = ZnCl+ - log_k 0.4 - delta_h 5.4 kJ - -gamma 4 0 - # Id: 9501800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.4 + delta_h 5.4 kJ + -gamma 4 0 + # Id: 9501800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 Cl- = ZnCl2 - log_k 0.6 - delta_h 37 kJ - -gamma 0 0 - # Id: 9501801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.6 + delta_h 37 kJ + -gamma 0 0 + # Id: 9501801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 3 Cl- = ZnCl3- - log_k 0.5 - delta_h 39.999 kJ - -gamma 4 0 - # Id: 9501802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.5 + delta_h 39.999 kJ + -gamma 4 0 + # Id: 9501802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + 4 Cl- = ZnCl4-2 - log_k 0.199 - delta_h 45.8566 kJ - -gamma 5 0 - # Id: 9501803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.199 + delta_h 45.8566 kJ + -gamma 5 0 + # Id: 9501803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + H2O + Cl- = ZnOHCl + H+ - log_k -7.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + Cl- = CdCl+ - log_k 1.98 - delta_h 1 kJ - -gamma 0 0 - # Id: 1601800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.98 + delta_h 1 kJ + -gamma 0 0 + # Id: 1601800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 Cl- = CdCl2 - log_k 2.6 - delta_h 3 kJ - -gamma 0 0 - # Id: 1601801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.6 + delta_h 3 kJ + -gamma 0 0 + # Id: 1601801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 3 Cl- = CdCl3- - log_k 2.4 - delta_h 10 kJ - -gamma 0 0 - # Id: 1601802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.4 + delta_h 10 kJ + -gamma 0 0 + # Id: 1601802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + H2O + Cl- = CdOHCl + H+ - log_k -7.404 - delta_h 18.2213 kJ - -gamma 0 0 - # Id: 1601803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -7.404 + delta_h 18.2213 kJ + -gamma 0 0 + # Id: 1601803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 2 H+ + Cl- = HgCl+ + 2 H2O - log_k 13.494 - delta_h -62.72 kJ - -gamma 0 0 - # Id: 3611800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 13.494 + delta_h -62.72 kJ + -gamma 0 0 + # Id: 3611800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 2 Cl- = HgCl2 + 2 H2O - log_k 20.194 - delta_h -92.42 kJ - -gamma 0 0 - # Id: 3611801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 20.194 + delta_h -92.42 kJ + -gamma 0 0 + # Id: 3611801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 3 Cl- = HgCl3- + 2 H2O - log_k 21.194 - delta_h -94.02 kJ - -gamma 0 0 - # Id: 3611802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.194 + delta_h -94.02 kJ + -gamma 0 0 + # Id: 3611802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 4 Cl- = HgCl4-2 + 2 H2O - log_k 21.794 - delta_h -100.72 kJ - -gamma 0 0 - # Id: 3611803 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.794 + delta_h -100.72 kJ + -gamma 0 0 + # Id: 3611803 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + Cl- + I- + 2 H+ = HgClI + 2 H2O - log_k 25.532 - delta_h -135.3 kJ - -gamma 0 0 - # Id: 3611804 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 25.532 + delta_h -135.3 kJ + -gamma 0 0 + # Id: 3611804 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + H+ + Cl- = HgClOH + H2O - log_k 10.444 - delta_h -42.72 kJ - -gamma 0 0 - # Id: 3611805 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 10.444 + delta_h -42.72 kJ + -gamma 0 0 + # Id: 3611805 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Cu+2 + Cl- = CuCl+ - log_k 0.2 - delta_h 8.3 kJ - -gamma 4 0 - # Id: 2311800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.2 + delta_h 8.3 kJ + -gamma 4 0 + # Id: 2311800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 Cl- = CuCl2 - log_k -0.26 - delta_h 44.183 kJ - -gamma 0 0 - # Id: 2311801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.26 + delta_h 44.183 kJ + -gamma 0 0 + # Id: 2311801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + 3 Cl- = CuCl3- - log_k -2.29 - delta_h 57.279 kJ - -gamma 4 0 - # Id: 2311802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -2.29 + delta_h 57.279 kJ + -gamma 4 0 + # Id: 2311802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+2 + 4 Cl- = CuCl4-2 - log_k -4.59 - delta_h 32.5515 kJ - -gamma 5 0 - # Id: 2311803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -4.59 + delta_h 32.5515 kJ + -gamma 5 0 + # Id: 2311803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+ + 2 Cl- = CuCl2- - log_k 5.42 - delta_h -1.7573 kJ - -gamma 4 0 - # Id: 2301800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 5.42 + delta_h -1.7573 kJ + -gamma 4 0 + # Id: 2301800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+ + 3 Cl- = CuCl3-2 - log_k 4.75 - delta_h 1.0878 kJ - -gamma 5 0 - # Id: 2301801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 4.75 + delta_h 1.0878 kJ + -gamma 5 0 + # Id: 2301801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+ + Cl- = CuCl - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2301802 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2301802 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + Cl- = AgCl - log_k 3.31 - delta_h -12 kJ - -gamma 0 0 - # Id: 201800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.31 + delta_h -12 kJ + -gamma 0 0 + # Id: 201800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + 2 Cl- = AgCl2- - log_k 5.25 - delta_h -16 kJ - -gamma 0 0 - # Id: 201801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 5.25 + delta_h -16 kJ + -gamma 0 0 + # Id: 201801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + 3 Cl- = AgCl3-2 - log_k 5.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 201802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 5.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 201802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + 4 Cl- = AgCl4-3 - log_k 5.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 201803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 5.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 201803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ni+2 + Cl- = NiCl+ - log_k 0.408 - delta_h 2 kJ - -gamma 0 0 - # Id: 5401800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 0.408 + delta_h 2 kJ + -gamma 0 0 + # Id: 5401800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Ni+2 + 2 Cl- = NiCl2 - log_k -1.89 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401801 - # log K source: SCD3.02 (1989 IPa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -1.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401801 + # log K source: SCD3.02 (1989 IPa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + Cl- = CoCl+ - log_k 0.539 - delta_h 2 kJ - -gamma 0 0 - # Id: 2001800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 0.539 + delta_h 2 kJ + -gamma 0 0 + # Id: 2001800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Co+3 + Cl- = CoCl+2 - log_k 2.3085 - delta_h 16 kJ - -gamma 0 0 - # Id: 2011800 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 2.3085 + delta_h 16 kJ + -gamma 0 0 + # Id: 2011800 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Fe+3 + Cl- = FeCl+2 - log_k 1.48 - delta_h 23 kJ - -gamma 5 0 - # Id: 2811800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.48 + delta_h 23 kJ + -gamma 5 0 + # Id: 2811800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 Cl- = FeCl2+ - log_k 2.13 - delta_h 0 kJ - -gamma 5 0 - # Id: 2811801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.13 + delta_h 0 kJ + -gamma 5 0 + # Id: 2811801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Fe+3 + 3 Cl- = FeCl3 - log_k 1.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 2811802 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 1.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 2811802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + Cl- = MnCl+ - log_k 0.1 - delta_h 0 kJ - -gamma 5 0 - # Id: 4701800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 20.0 + log_k 0.1 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 20.0 Mn+2 + 2 Cl- = MnCl2 - log_k 0.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 4701801 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 4701801 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + 3 Cl- = MnCl3- - log_k -0.31 - delta_h 0 kJ - -gamma 5 0 - # Id: 4701802 - # log K source: Nord90 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.31 + delta_h 0 kJ + -gamma 5 0 + # Id: 4701802 + # log K source: Nord90 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ + Cl- = CrCl+2 + 2 H2O - log_k 9.6808 - delta_h -103.62 kJ - -gamma 0 0 - # Id: 2111800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 9.6808 + delta_h -103.62 kJ + -gamma 0 0 + # Id: 2111800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Cr(OH)2+ + 2 Cl- + 2 H+ = CrCl2+ + 2 H2O - log_k 8.658 - delta_h -39.2208 kJ - -gamma 0 0 - # Id: 2111801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 8.658 + delta_h -39.2208 kJ + -gamma 0 0 + # Id: 2111801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 2 Cl- + H+ = CrOHCl2 + H2O - log_k 2.9627 - delta_h 0 kJ - -gamma 0 0 - # Id: 2111802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.9627 + delta_h 0 kJ + -gamma 0 0 + # Id: 2111802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: VO+2 + Cl- = VOCl+ - log_k 0.448 - delta_h 0 kJ - -gamma 0 0 - # Id: 9021800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 0.448 + delta_h 0 kJ + -gamma 0 0 + # Id: 9021800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 U+4 + Cl- = UCl+3 - log_k 1.7 - delta_h -20 kJ - -gamma 0 0 - # Id: 8911800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.7 + delta_h -20 kJ + -gamma 0 0 + # Id: 8911800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + Cl- = UO2Cl+ - log_k 0.21 - delta_h 16 kJ - -gamma 0 0 - # Id: 8931800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.21 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Be+2 + Cl- = BeCl+ - log_k 0.2009 - delta_h 0 kJ - -gamma 5 0 - # Id: 1101801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 20.0 + log_k 0.2009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 Sn(OH)2 + 2 H+ + Br- = SnBr+ + 2 H2O - log_k 8.254 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 8.254 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + 2 Br- = SnBr2 + 2 H2O - log_k 8.794 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 8.794 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + 3 Br- = SnBr3- + 2 H2O - log_k 7.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 3.00 25.0 + log_k 7.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 3.00 25.0 Pb+2 + Br- = PbBr+ - log_k 1.7 - delta_h 8 kJ - -gamma 0 0 - # Id: 6001300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.7 + delta_h 8 kJ + -gamma 0 0 + # Id: 6001300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 Br- = PbBr2 - log_k 2.6 - delta_h -4 kJ - -gamma 0 0 - # Id: 6001301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.6 + delta_h -4 kJ + -gamma 0 0 + # Id: 6001301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + Br- = TlBr - log_k 0.91 - delta_h -12 kJ - -gamma 0 0 - # Id: 8701300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.91 + delta_h -12 kJ + -gamma 0 0 + # Id: 8701300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl+ + 2 Br- = TlBr2- - log_k -0.384 - delta_h 12.36 kJ - -gamma 0 0 - # Id: 8701301 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 4.00 25.0 + log_k -0.384 + delta_h 12.36 kJ + -gamma 0 0 + # Id: 8701301 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 4.00 25.0 Tl+ + Br- + Cl- = TlBrCl- - log_k 0.8165 - delta_h 0 kJ - -gamma 0 0 - # Id: 8701302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.8165 + delta_h 0 kJ + -gamma 0 0 + # Id: 8701302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + I- + Br- = TlIBr- - log_k 2.185 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.185 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl(OH)3 + 3 H+ + Br- = TlBr+2 + 3 H2O - log_k 12.803 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 12.803 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Tl(OH)3 + 3 H+ + 2 Br- = TlBr2+ + 3 H2O - log_k 20.711 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 20.711 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Tl(OH)3 + 3 Br- + 3 H+ = TlBr3 + 3 H2O - log_k 27.0244 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 27.0244 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl(OH)3 + 4 Br- + 3 H+ = TlBr4- + 3 H2O - log_k 31.1533 - delta_h 0 kJ - -gamma 0 0 - # Id: 8711303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 31.1533 + delta_h 0 kJ + -gamma 0 0 + # Id: 8711303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + Br- = ZnBr+ - log_k -0.07 - delta_h 1 kJ - -gamma 0 0 - # Id: 9501300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -0.07 + delta_h 1 kJ + -gamma 0 0 + # Id: 9501300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 Br- = ZnBr2 - log_k -0.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -0.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + Br- = CdBr+ - log_k 2.15 - delta_h -3 kJ - -gamma 0 0 - # Id: 1601300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.15 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 Br- = CdBr2 - log_k 3 - delta_h -3 kJ - -gamma 0 0 - # Id: 1601301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3 + delta_h -3 kJ + -gamma 0 0 + # Id: 1601301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + Br- = HgBr+ + 2 H2O - log_k 15.803 - delta_h -81.92 kJ - -gamma 0 0 - # Id: 3611301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 15.803 + delta_h -81.92 kJ + -gamma 0 0 + # Id: 3611301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 2 Br- = HgBr2 + 2 H2O - log_k 24.2725 - delta_h -127.12 kJ - -gamma 0 0 - # Id: 3611302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 24.2725 + delta_h -127.12 kJ + -gamma 0 0 + # Id: 3611302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 3 Br- = HgBr3- + 2 H2O - log_k 26.7025 - delta_h -138.82 kJ - -gamma 0 0 - # Id: 3611303 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 26.7025 + delta_h -138.82 kJ + -gamma 0 0 + # Id: 3611303 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 4 Br- = HgBr4-2 + 2 H2O - log_k 27.933 - delta_h -153.72 kJ - -gamma 0 0 - # Id: 3611304 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.50 25.0 + log_k 27.933 + delta_h -153.72 kJ + -gamma 0 0 + # Id: 3611304 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + Br- + Cl- + 2 H+ = HgBrCl + 2 H2O - log_k 22.1811 - delta_h -113.77 kJ - -gamma 0 0 - # Id: 3611305 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 22.1811 + delta_h -113.77 kJ + -gamma 0 0 + # Id: 3611305 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + Br- + I- + 2 H+ = HgBrI + 2 H2O - log_k 27.3133 - delta_h -151.27 kJ - -gamma 0 0 - # Id: 3611306 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 27.3133 + delta_h -151.27 kJ + -gamma 0 0 + # Id: 3611306 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Hg(OH)2 + Br- + 3 I- + 2 H+ = HgBrI3-2 + 2 H2O - log_k 34.2135 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611307 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 34.2135 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611307 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 2 Br- + 2 I- + 2 H+ = HgBr2I2-2 + 2 H2O - log_k 32.3994 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611308 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 32.3994 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611308 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 3 Br- + I- + 2 H+ = HgBr3I-2 + 2 H2O - log_k 30.1528 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611309 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 30.1528 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611309 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + H+ + Br- = HgBrOH + H2O - log_k 12.433 - delta_h 0 kJ - -gamma 0 0 - # Id: 3613301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 12.433 + delta_h 0 kJ + -gamma 0 0 + # Id: 3613301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Ag+ + Br- = AgBr - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 201300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 201300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + 2 Br- = AgBr2- - log_k 7.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 201301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 7.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 201301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + 3 Br- = AgBr3-2 - log_k 8.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 201302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 8.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 201302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + Br- = NiBr+ - log_k 0.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + Br- + 2 H+ = CrBr+2 + 2 H2O - log_k 7.5519 - delta_h -46.9068 kJ - -gamma 0 0 - # Id: 2111300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 7.5519 + delta_h -46.9068 kJ + -gamma 0 0 + # Id: 2111300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Be+2 + Br- = BeBr+ - log_k 0.1009 - delta_h 0 kJ - -gamma 5 0 - # Id: 1101301 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 20.0 + log_k 0.1009 + delta_h 0 kJ + -gamma 5 0 + # Id: 1101301 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 20.0 Pb+2 + I- = PbI+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 I- = PbI2 - log_k 3.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6003801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6003801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Tl+ + I- = TlI - log_k 1.4279 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 1.4279 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + 2 I- = TlI2- - log_k 1.8588 - delta_h 0 kJ - -gamma 0 0 - # Id: 8703801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 1.8588 + delta_h 0 kJ + -gamma 0 0 + # Id: 8703801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl(OH)3 + 4 I- + 3 H+ = TlI4- + 3 H2O - log_k 34.7596 - delta_h 0 kJ - -gamma 0 0 - # Id: 8713800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 34.7596 + delta_h 0 kJ + -gamma 0 0 + # Id: 8713800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + I- = ZnI+ - log_k -2.0427 - delta_h -4 kJ - -gamma 0 0 - # Id: 9503800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 3.00 25.0 + log_k -2.0427 + delta_h -4 kJ + -gamma 0 0 + # Id: 9503800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 3.00 25.0 Zn+2 + 2 I- = ZnI2 - log_k -1.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 9503801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -1.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 9503801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + I- = CdI+ - log_k 2.28 - delta_h -9.6 kJ - -gamma 0 0 - # Id: 1603800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.28 + delta_h -9.6 kJ + -gamma 0 0 + # Id: 1603800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 I- = CdI2 - log_k 3.92 - delta_h -12 kJ - -gamma 0 0 - # Id: 1603801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.92 + delta_h -12 kJ + -gamma 0 0 + # Id: 1603801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + I- = HgI+ + 2 H2O - log_k 19.603 - delta_h -111.22 kJ - -gamma 0 0 - # Id: 3613801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 19.603 + delta_h -111.22 kJ + -gamma 0 0 + # Id: 3613801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 2 I- = HgI2 + 2 H2O - log_k 30.8225 - delta_h -182.72 kJ - -gamma 0 0 - # Id: 3613802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 30.8225 + delta_h -182.72 kJ + -gamma 0 0 + # Id: 3613802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 3 I- = HgI3- + 2 H2O - log_k 34.6025 - delta_h -194.22 kJ - -gamma 0 0 - # Id: 3613803 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.50 25.0 + log_k 34.6025 + delta_h -194.22 kJ + -gamma 0 0 + # Id: 3613803 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 4 I- = HgI4-2 + 2 H2O - log_k 36.533 - delta_h -220.72 kJ - -gamma 0 0 - # Id: 3613804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 36.533 + delta_h -220.72 kJ + -gamma 0 0 + # Id: 3613804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Ag+ + I- = AgI - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 203800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 203800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 Ag+ + 2 I- = AgI2- - log_k 11.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 203801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 + log_k 11.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 203801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 Ag+ + 3 I- = AgI3-2 - log_k 12.6 - delta_h -122 kJ - -gamma 0 0 - # Id: 203802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 12.6 + delta_h -122 kJ + -gamma 0 0 + # Id: 203802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + 4 I- = AgI4-3 - log_k 14.229 - delta_h 0 kJ - -gamma 0 0 - # Id: 203803 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 + log_k 14.229 + delta_h 0 kJ + -gamma 0 0 + # Id: 203803 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 Cr(OH)2+ + I- + 2 H+ = CrI+2 + 2 H2O - log_k 4.8289 - delta_h 0 kJ - -gamma 0 0 - # Id: 2113800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 4.8289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2113800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H+ + HS- = H2S - log_k 7.02 - delta_h -22 kJ - -gamma 0 0 - # Id: 3307300 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 7.02 + delta_h -22 kJ + -gamma 0 0 + # Id: 3307300 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 HS- = Pb(HS)2 - log_k 15.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 15.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Pb+2 + 3 HS- = Pb(HS)3- - log_k 16.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 16.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Tl+ + HS- = TlHS - log_k 2.474 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 2.474 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 2 Tl+ + HS- = Tl2HS+ - log_k 5.974 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 5.974 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 2 Tl+ + 3 HS- + H2O = Tl2OH(HS)3-2 + H+ - log_k 1.0044 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 1.0044 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 Tl+ + 2 HS- + 2 H2O = Tl2(OH)2(HS)2-2 + 2 H+ - log_k -11.0681 - delta_h 0 kJ - -gamma 0 0 - # Id: 8707303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -11.0681 + delta_h 0 kJ + -gamma 0 0 + # Id: 8707303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + 2 HS- = Zn(HS)2 - log_k 12.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507300 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 12.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507300 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 3 HS- = Zn(HS)3- - log_k 16.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 16.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + 3 HS- = ZnS(HS)2-2 + H+ - log_k 6.12 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507302 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 6.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507302 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 HS- + 2 HS- = Zn(HS)4-2 - log_k 14.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507303 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 14.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507303 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 HS- = ZnS(HS)- + H+ - log_k 6.81 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507304 - # log K source: DHa1993 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 6.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507304 + # log K source: DHa1993 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cd+2 + HS- = CdHS+ - log_k 8.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 8.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cd+2 + 2 HS- = Cd(HS)2 - log_k 15.212 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 15.212 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cd+2 + 3 HS- = Cd(HS)3- - log_k 17.112 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607302 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 17.112 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607302 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cd+2 + 4 HS- = Cd(HS)4-2 - log_k 19.308 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607303 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 19.308 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607303 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Hg(OH)2 + 2 HS- = HgS2-2 + 2 H2O - log_k 29.414 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617300 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 29.414 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617300 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Hg(OH)2 + 2 H+ + 2 HS- = Hg(HS)2 + 2 H2O - log_k 44.516 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 44.516 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Hg(OH)2 + H+ + 2 HS- = HgHS2- + 2 H2O - log_k 38.122 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617302 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 38.122 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617302 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Cu+2 + 3 HS- = Cu(HS)3- - log_k 25.899 - delta_h 0 kJ - -gamma 0 0 - # Id: 2317300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 25.899 + delta_h 0 kJ + -gamma 0 0 + # Id: 2317300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + HS- = AgHS - log_k 13.8145 - delta_h 0 kJ - -gamma 0 0 - # Id: 207300 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k 13.8145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207300 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 Ag+ + 2 HS- = Ag(HS)2- - log_k 17.9145 - delta_h 0 kJ - -gamma 0 0 - # Id: 207301 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k 17.9145 + delta_h 0 kJ + -gamma 0 0 + # Id: 207301 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 Fe+2 + 2 HS- = Fe(HS)2 - log_k 8.95 - delta_h 0 kJ - -gamma 0 0 - # Id: 2807300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 8.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Fe+2 + 3 HS- = Fe(HS)3- - log_k 10.987 - delta_h 0 kJ - -gamma 0 0 - # Id: 2807301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 10.987 + delta_h 0 kJ + -gamma 0 0 + # Id: 2807301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: HS- = S2-2 + H+ - log_k -11.7828 - delta_h 46.4 kJ - -gamma 0 0 - -no_check - # Id: 7317300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -11.7828 + delta_h 46.4 kJ + -gamma 0 0 + -no_check + # Id: 7317300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S3-2 + H+ - log_k -10.7667 - delta_h 42.2 kJ - -gamma 0 0 - -no_check - # Id: 7317301 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -10.7667 + delta_h 42.2 kJ + -gamma 0 0 + -no_check + # Id: 7317301 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S4-2 + H+ - log_k -9.9608 - delta_h 39.3 kJ - -gamma 0 0 - -no_check - # Id: 7317302 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -9.9608 + delta_h 39.3 kJ + -gamma 0 0 + -no_check + # Id: 7317302 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S5-2 + H+ - log_k -9.3651 - delta_h 37.6 kJ - -gamma 0 0 - -no_check - # Id: 7317303 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -9.3651 + delta_h 37.6 kJ + -gamma 0 0 + -no_check + # Id: 7317303 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: HS- = S6-2 + H+ - log_k -9.881 - delta_h 0 kJ - -gamma 0 0 - -no_check - # Id: 7317304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -9.881 + delta_h 0 kJ + -gamma 0 0 + -no_check + # Id: 7317304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 Sb(OH)3 + 4 HS- + 2 H+ = Sb2S4-2 + 6 H2O - log_k 49.3886 - delta_h -321.78 kJ - -gamma 0 0 - # Id: 7407300 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k 49.3886 + delta_h -321.78 kJ + -gamma 0 0 + # Id: 7407300 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Cu+ + 2 HS- = Cu(S4)2-3 + 2 H+ - log_k 3.39 - delta_h 0 kJ - -gamma 23 0 - -no_check - # Id: 2307300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 3.39 + delta_h 0 kJ + -gamma 23 0 + -no_check + # Id: 2307300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cu+ + 2 HS- = CuS4S5-3 + 2 H+ - log_k 2.66 - delta_h 0 kJ - -gamma 25 0 - -no_check - # Id: 2307301 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 2.66 + delta_h 0 kJ + -gamma 25 0 + -no_check + # Id: 2307301 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ - log_k 0.991 - delta_h 0 kJ - -gamma 22 0 - -no_check - # Id: 207302 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.991 + delta_h 0 kJ + -gamma 22 0 + -no_check + # Id: 207302 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + 2 HS- = AgS4S5-3 + 2 H+ - log_k 0.68 - delta_h 0 kJ - -gamma 24 0 - -no_check - # Id: 207303 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.68 + delta_h 0 kJ + -gamma 24 0 + -no_check + # Id: 207303 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Ag+ + 2 HS- = Ag(HS)S4-2 + H+ - log_k 10.431 - delta_h 0 kJ - -gamma 15 0 - -no_check - # Id: 207304 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 10.431 + delta_h 0 kJ + -gamma 15 0 + -no_check + # Id: 207304 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H+ + SO4-2 = HSO4- - log_k 1.99 - delta_h 22 kJ - -gamma 4.5 0 - # Id: 3307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.99 + delta_h 22 kJ + -gamma 4.5 0 + # Id: 3307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 NH4+ + SO4-2 = NH4SO4- - log_k 1.03 - delta_h 0 kJ - -gamma 5 0 - # Id: 4907320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 1.03 + delta_h 0 kJ + -gamma 5 0 + # Id: 4907320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + SO4-2 = PbSO4 - log_k 2.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 - log_k 3.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 6007321 - # log K source: SCD3.02 (1960 RKa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6007321 + # log K source: SCD3.02 (1960 RKa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Al+3 + SO4-2 = AlSO4+ - log_k 3.89 - delta_h 28 kJ - -gamma 4.5 0 - # Id: 307320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.89 + delta_h 28 kJ + -gamma 4.5 0 + # Id: 307320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Al+3 + 2 SO4-2 = Al(SO4)2- - log_k 4.92 - delta_h 11.9 kJ - -gamma 4.5 0 - # Id: 307321 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 + log_k 4.92 + delta_h 11.9 kJ + -gamma 4.5 0 + # Id: 307321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 Tl+ + SO4-2 = TlSO4- - log_k 1.37 - delta_h -0.8 kJ - -gamma 0 0 - # Id: 8707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.37 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 8707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + SO4-2 = ZnSO4 - log_k 2.34 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 9507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.34 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 9507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 SO4-2 = Zn(SO4)2-2 - log_k 3.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 3.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + SO4-2 = CdSO4 - log_k 2.37 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 1607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 1607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 SO4-2 = Cd(SO4)2-2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607321 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607321 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Hg(OH)2 + 2 H+ + SO4-2 = HgSO4 + 2 H2O - log_k 8.612 - delta_h 0 kJ - -gamma 0 0 - # Id: 3617320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 8.612 + delta_h 0 kJ + -gamma 0 0 + # Id: 3617320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Cu+2 + SO4-2 = CuSO4 - log_k 2.36 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 2317320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.36 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 2317320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + SO4-2 = AgSO4- - log_k 1.3 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 207320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 207320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + SO4-2 = NiSO4 - log_k 2.3 - delta_h 5.8 kJ - -gamma 0 0 - # Id: 5407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.3 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 5407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + 2 SO4-2 = Ni(SO4)2-2 - log_k 0.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 5407321 - # log K source: SCD3.02 (1978 BLa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 5407321 + # log K source: SCD3.02 (1978 BLa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + SO4-2 = CoSO4 - log_k 2.3 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 2007320 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.3 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2007320 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Fe+2 + SO4-2 = FeSO4 - log_k 2.39 - delta_h 8 kJ - -gamma 0 0 - # Id: 2807320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.39 + delta_h 8 kJ + -gamma 0 0 + # Id: 2807320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + SO4-2 = FeSO4+ - log_k 4.05 - delta_h 25 kJ - -gamma 5 0 - # Id: 2817320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 4.05 + delta_h 25 kJ + -gamma 5 0 + # Id: 2817320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 SO4-2 = Fe(SO4)2- - log_k 5.38 - delta_h 19.2 kJ - -gamma 0 0 - # Id: 2817321 - # log K source: Nord90 - # Delta H source: Nord90 - #T and ionic strength: 0.00 25.0 + log_k 5.38 + delta_h 19.2 kJ + -gamma 0 0 + # Id: 2817321 + # log K source: Nord90 + # Delta H source: Nord90 + #T and ionic strength: 0.00 25.0 Mn+2 + SO4-2 = MnSO4 - log_k 2.25 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 4707320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.25 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 4707320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ + SO4-2 = CrSO4+ + 2 H2O - log_k 12.9371 - delta_h -98.62 kJ - -gamma 0 0 - # Id: 2117320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 50.0 + log_k 12.9371 + delta_h -98.62 kJ + -gamma 0 0 + # Id: 2117320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 50.0 Cr(OH)2+ + H+ + SO4-2 = CrOHSO4 + H2O - log_k 8.2871 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117321 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 8.2871 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117321 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 2 Cr(OH)2+ + SO4-2 + 2 H+ = Cr2(OH)2SO4+2 + 2 H2O - log_k 16.155 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117323 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 16.155 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117323 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 Cr(OH)2+ + 2 SO4-2 + 2 H+ = Cr2(OH)2(SO4)2 + 2 H2O - log_k 17.9288 - delta_h 0 kJ - -gamma 0 0 - # Id: 2117324 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 17.9288 + delta_h 0 kJ + -gamma 0 0 + # Id: 2117324 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + SO4-2 = USO4+2 - log_k 6.6 - delta_h 8 kJ - -gamma 0 0 - # Id: 8917320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 6.6 + delta_h 8 kJ + -gamma 0 0 + # Id: 8917320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 U+4 + 2 SO4-2 = U(SO4)2 - log_k 10.5 - delta_h 33 kJ - -gamma 0 0 - # Id: 8917321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 10.5 + delta_h 33 kJ + -gamma 0 0 + # Id: 8917321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + SO4-2 = UO2SO4 - log_k 3.18 - delta_h 20 kJ - -gamma 0 0 - # Id: 8937320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.18 + delta_h 20 kJ + -gamma 0 0 + # Id: 8937320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 SO4-2 = UO2(SO4)2-2 - log_k 4.3 - delta_h 38 kJ - -gamma 0 0 - # Id: 8937321 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 4.3 + delta_h 38 kJ + -gamma 0 0 + # Id: 8937321 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 V+3 + SO4-2 = VSO4+ - log_k 2.674 - delta_h 0 kJ - -gamma 0 0 - # Id: 9017320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 2.674 + delta_h 0 kJ + -gamma 0 0 + # Id: 9017320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 VO+2 + SO4-2 = VOSO4 - log_k 2.44 - delta_h 17 kJ - -gamma 0 0 - # Id: 9027320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.44 + delta_h 17 kJ + -gamma 0 0 + # Id: 9027320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 VO2+ + SO4-2 = VO2SO4- - log_k 1.378 - delta_h 0 kJ - -gamma 0 0 - # Id: 9037320 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k 1.378 + delta_h 0 kJ + -gamma 0 0 + # Id: 9037320 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Be+2 + SO4-2 = BeSO4 - log_k 2.19 - delta_h 29 kJ - -gamma 0 0 - # Id: 1107321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.19 + delta_h 29 kJ + -gamma 0 0 + # Id: 1107321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Be+2 + 2 SO4-2 = Be(SO4)2-2 - log_k 2.596 - delta_h 0 kJ - -gamma 0 0 - # Id: 1107322 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 2.596 + delta_h 0 kJ + -gamma 0 0 + # Id: 1107322 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Mg+2 + SO4-2 = MgSO4 - log_k 2.26 - delta_h 5.8 kJ - -gamma 0 0 - # Id: 4607320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.26 + delta_h 5.8 kJ + -gamma 0 0 + # Id: 4607320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + SO4-2 = CaSO4 - log_k 2.36 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 1507320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.36 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 1507320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sr+2 + SO4-2 = SrSO4 - log_k 2.3 - delta_h 8 kJ - -gamma 0 0 - # Id: 8007321 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.3 + delta_h 8 kJ + -gamma 0 0 + # Id: 8007321 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Li+ + SO4-2 = LiSO4- - log_k 0.64 - delta_h 0 kJ - -gamma 5 0 - # Id: 4407320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.64 + delta_h 0 kJ + -gamma 5 0 + # Id: 4407320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Na+ + SO4-2 = NaSO4- - log_k 0.73 - delta_h 1 kJ - -gamma 5.4 0 - # Id: 5007320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.73 + delta_h 1 kJ + -gamma 5.4 0 + # Id: 5007320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 K+ + SO4-2 = KSO4- - log_k 0.85 - delta_h 4.1 kJ - -gamma 5.4 0 - # Id: 4107320 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.85 + delta_h 4.1 kJ + -gamma 5.4 0 + # Id: 4107320 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 HSe- + H+ = H2Se - log_k 3.89 - delta_h 3.3 kJ - -gamma 0 0 - # Id: 3307600 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k 3.89 + delta_h 3.3 kJ + -gamma 0 0 + # Id: 3307600 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 2 Ag+ + HSe- = Ag2Se + H+ - log_k 34.911 - delta_h 0 kJ - -gamma 0 0 - # Id: 207600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 34.911 + delta_h 0 kJ + -gamma 0 0 + # Id: 207600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Ag+ + H2O + 2 HSe- = AgOH(Se)2-4 + 3 H+ - log_k -20.509 - delta_h 0 kJ - -gamma 0 0 - # Id: 207601 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -20.509 + delta_h 0 kJ + -gamma 0 0 + # Id: 207601 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Mn+2 + HSe- = MnSe + H+ - log_k -5.385 - delta_h 0 kJ - -gamma 0 0 - # Id: 4707600 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -5.385 + delta_h 0 kJ + -gamma 0 0 + # Id: 4707600 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 HSeO3- = SeO3-2 + H+ - log_k -8.4 - delta_h 5.02 kJ - -gamma 0 0 - # Id: 3307611 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -8.4 + delta_h 5.02 kJ + -gamma 0 0 + # Id: 3307611 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 HSeO3- + H+ = H2SeO3 - log_k 2.63 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 3307610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.63 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 3307610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 HSeO3- = Cd(SeO3)2-2 + 2 H+ - log_k -10.884 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607610 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -10.884 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607610 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Ag+ + HSeO3- = AgSeO3- + H+ - log_k -5.592 - delta_h 0 kJ - -gamma 0 0 - # Id: 207610 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -5.592 + delta_h 0 kJ + -gamma 0 0 + # Id: 207610 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Ag+ + 2 HSeO3- = Ag(SeO3)2-3 + 2 H+ - log_k -13.04 - delta_h 0 kJ - -gamma 0 0 - # Id: 207611 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k -13.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 207611 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Fe+3 + HSeO3- = FeHSeO3+2 - log_k 3.422 - delta_h 25 kJ - -gamma 0 0 - # Id: 2817610 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 3.422 + delta_h 25 kJ + -gamma 0 0 + # Id: 2817610 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 SeO4-2 + H+ = HSeO4- - log_k 1.7 - delta_h 23 kJ - -gamma 0 0 - # Id: 3307620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.7 + delta_h 23 kJ + -gamma 0 0 + # Id: 3307620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Zn+2 + SeO4-2 = ZnSeO4 - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 SeO4-2 = Zn(SeO4)2-2 - log_k 2.196 - delta_h 0 kJ - -gamma 0 0 - # Id: 9507621 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 2.196 + delta_h 0 kJ + -gamma 0 0 + # Id: 9507621 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Cd+2 + SeO4-2 = CdSeO4 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 1607620 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1607620 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + SeO4-2 = NiSeO4 - log_k 2.67 - delta_h 14 kJ - -gamma 0 0 - # Id: 5407620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.67 + delta_h 14 kJ + -gamma 0 0 + # Id: 5407620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + SeO4-2 = CoSeO4 - log_k 2.7 - delta_h 12 kJ - -gamma 0 0 - # Id: 2007621 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.7 + delta_h 12 kJ + -gamma 0 0 + # Id: 2007621 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Mn+2 + SeO4-2 = MnSeO4 - log_k 2.43 - delta_h 14 kJ - -gamma 0 0 - # Id: 4707620 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.43 + delta_h 14 kJ + -gamma 0 0 + # Id: 4707620 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 NH4+ = NH3 + H+ - log_k -9.244 - delta_h 52 kJ - -gamma 0 0 - # Id: 3304900 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -9.244 + delta_h 52 kJ + -gamma 0 0 + # Id: 3304900 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ag+ + NH4+ = AgNH3+ + H+ - log_k -5.934 - delta_h -72 kJ - -gamma 0 0 - # Id: 204901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -5.934 + delta_h -72 kJ + -gamma 0 0 + # Id: 204901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 2 NH4+ = Ag(NH3)2+ + 2 H+ - log_k -11.268 - delta_h -160 kJ - -gamma 0 0 - # Id: 204902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -11.268 + delta_h -160 kJ + -gamma 0 0 + # Id: 204902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + H+ + NH4+ = HgNH3+2 + 2 H2O - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 22.0 + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 22.0 Hg(OH)2 + 2 NH4+ = Hg(NH3)2+2 + 2 H2O - log_k 5.506 - delta_h -246.72 kJ - -gamma 0 0 - # Id: 3614901 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 1.00 25.0 + log_k 5.506 + delta_h -246.72 kJ + -gamma 0 0 + # Id: 3614901 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 1.00 25.0 Hg(OH)2 + 3 NH4+ = Hg(NH3)3+2 + 2 H2O + H+ - log_k -3.138 - delta_h -312.72 kJ - -gamma 0 0 - # Id: 3614902 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 2.00 25.0 + log_k -3.138 + delta_h -312.72 kJ + -gamma 0 0 + # Id: 3614902 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 2.00 25.0 Hg(OH)2 + 4 NH4+ = Hg(NH3)4+2 + 2 H2O + 2 H+ - log_k -11.482 - delta_h -379.72 kJ - -gamma 0 0 - # Id: 3614903 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.10 25.0 + log_k -11.482 + delta_h -379.72 kJ + -gamma 0 0 + # Id: 3614903 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.10 25.0 Cu+2 + NH4+ = CuNH3+2 + H+ - log_k -5.234 - delta_h -72 kJ - -gamma 0 0 - # Id: 2314901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -5.234 + delta_h -72 kJ + -gamma 0 0 + # Id: 2314901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ni+2 + NH4+ = NiNH3+2 + H+ - log_k -6.514 - delta_h -67 kJ - -gamma 0 0 - # Id: 5404901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k -6.514 + delta_h -67 kJ + -gamma 0 0 + # Id: 5404901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Ni+2 + 2 NH4+ = Ni(NH3)2+2 + 2 H+ - log_k -13.598 - delta_h -111.6 kJ - -gamma 0 0 - # Id: 5404902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k -13.598 + delta_h -111.6 kJ + -gamma 0 0 + # Id: 5404902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + NH4+ = Co(NH3)+2 + H+ - log_k -7.164 - delta_h -65 kJ - -gamma 0 0 - # Id: 2004900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k -7.164 + delta_h -65 kJ + -gamma 0 0 + # Id: 2004900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + 2 NH4+ = Co(NH3)2+2 + 2 H+ - log_k -14.778 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 + log_k -14.778 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 Co+2 + 3 NH4+ = Co(NH3)3+2 + 3 H+ - log_k -22.922 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 25.0 + log_k -22.922 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 25.0 Co+2 + 4 NH4+ = Co(NH3)4+2 + 4 H+ - log_k -31.446 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004903 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 30.0 + log_k -31.446 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004903 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 Co+2 + 5 NH4+ = Co(NH3)5+2 + 5 H+ - log_k -40.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004904 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 2.00 30.0 + log_k -40.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004904 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 2.00 30.0 Co+3 + 6 NH4+ + H2O = Co(NH3)6OH+2 + 7 H+ - log_k -43.7148 - delta_h 0 kJ - -gamma 0 0 - # Id: 2014901 - # log K source: NIST2.1.1 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -43.7148 + delta_h 0 kJ + -gamma 0 0 + # Id: 2014901 + # log K source: NIST2.1.1 + # Delta H source: MTQ3.11 + #T and ionic strength: Co+3 + 5 NH4+ + Cl- = Co(NH3)5Cl+2 + 5 H+ - log_k -17.9584 - delta_h 113.38 kJ - -gamma 0 0 - # Id: 2014902 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -17.9584 + delta_h 113.38 kJ + -gamma 0 0 + # Id: 2014902 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Co+3 + 6 NH4+ + Cl- = Co(NH3)6Cl+2 + 6 H+ - log_k -33.9179 - delta_h 104.34 kJ - -gamma 0 0 - # Id: 2014903 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -33.9179 + delta_h 104.34 kJ + -gamma 0 0 + # Id: 2014903 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Co+3 + 6 NH4+ + Br- = Co(NH3)6Br+2 + 6 H+ - log_k -33.8884 - delta_h 110.57 kJ - -gamma 0 0 - # Id: 2014904 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -33.8884 + delta_h 110.57 kJ + -gamma 0 0 + # Id: 2014904 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Co+3 + 6 NH4+ + I- = Co(NH3)6I+2 + 6 H+ - log_k -33.4808 - delta_h 115.44 kJ - -gamma 0 0 - # Id: 2014905 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -33.4808 + delta_h 115.44 kJ + -gamma 0 0 + # Id: 2014905 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Co+3 + 6 NH4+ + SO4-2 = Co(NH3)6SO4+ + 6 H+ - log_k -28.9926 - delta_h 124.5 kJ - -gamma 0 0 - # Id: 2014906 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -28.9926 + delta_h 124.5 kJ + -gamma 0 0 + # Id: 2014906 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Cr(OH)2+ + 6 NH4+ = Cr(NH3)6+3 + 2 H2O + 4 H+ - log_k -32.8952 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114900 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 4.50 25.0 + log_k -32.8952 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114900 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 4.50 25.0 Cr(OH)2+ + 5 NH4+ = Cr(NH3)5OH+2 + 4 H+ + H2O - log_k -30.2759 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114901 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -30.2759 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114901 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 6 NH4+ + Cl- = Cr(NH3)6Cl+2 + 2 H2O + 4 H+ - log_k -31.7932 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114904 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -31.7932 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114904 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 6 NH4+ + Br- = Cr(NH3)6Br+2 + 4 H+ + 2 H2O - log_k -31.887 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114905 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -31.887 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114905 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cr(OH)2+ + 6 NH4+ + I- = Cr(NH3)6I+2 + 4 H+ + 2 H2O - log_k -32.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 2114906 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -32.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 2114906 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: #Cr(OH)2+ + 4NH4+ = cis+ + 4H+ -# log_k -29.8574 -# delta_h 0 kJ -# -gamma 0 0 -# # Id: 4902113 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: +# log_k -29.8574 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902113 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: #Cr(OH)2+ + 4NH4+ = trans+ + 4H+ -# log_k -30.5537 -# delta_h 0 kJ -# -gamma 0 0 -# # Id: 4902114 -# # log K source: MTQ3.11 -# # Delta H source: MTQ3.11 -# #T and ionic strength: +# log_k -30.5537 +# delta_h 0 kJ +# -gamma 0 0 +# # Id: 4902114 +# # log K source: MTQ3.11 +# # Delta H source: MTQ3.11 +# #T and ionic strength: Ca+2 + NH4+ = CaNH3+2 + H+ - log_k -9.144 - delta_h 0 kJ - -gamma 0 0 - # Id: 1504901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k -9.144 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Ca+2 + 2 NH4+ = Ca(NH3)2+2 + 2 H+ - log_k -18.788 - delta_h 0 kJ - -gamma 0 0 - # Id: 1504902 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k -18.788 + delta_h 0 kJ + -gamma 0 0 + # Id: 1504902 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Sr+2 + NH4+ = SrNH3+2 + H+ - log_k -9.344 - delta_h 0 kJ - -gamma 0 0 - # Id: 8004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k -9.344 + delta_h 0 kJ + -gamma 0 0 + # Id: 8004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Ba+2 + NH4+ = BaNH3+2 + H+ - log_k -9.444 - delta_h 0 kJ - -gamma 0 0 - # Id: 1004901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k -9.444 + delta_h 0 kJ + -gamma 0 0 + # Id: 1004901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Tl+ + NO2- = TlNO2 - log_k 0.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 8704910 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 8704910 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + NO2- = AgNO2 - log_k 2.32 - delta_h -29 kJ - -gamma 0 0 - # Id: 204911 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.32 + delta_h -29 kJ + -gamma 0 0 + # Id: 204911 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 2 NO2- = Ag(NO2)2- - log_k 2.51 - delta_h -46 kJ - -gamma 0 0 - # Id: 204910 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.51 + delta_h -46 kJ + -gamma 0 0 + # Id: 204910 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cu+2 + NO2- = CuNO2+ - log_k 2.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 2.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 NO2- = Cu(NO2)2 - log_k 3.03 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314912 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 3.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314912 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + NO2- = CoNO2+ - log_k 0.848 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004911 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 0.848 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004911 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Sn(OH)2 + 2 H+ + NO3- = SnNO3+ + 2 H2O - log_k 7.942 - delta_h 0 kJ - -gamma 0 0 - # Id: 7904921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 7.942 + delta_h 0 kJ + -gamma 0 0 + # Id: 7904921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Pb+2 + NO3- = PbNO3+ - log_k 1.17 - delta_h 2 kJ - -gamma 0 0 - # Id: 6004920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 1.17 + delta_h 2 kJ + -gamma 0 0 + # Id: 6004920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 NO3- = Pb(NO3)2 - log_k 1.4 - delta_h -6.6 kJ - -gamma 0 0 - # Id: 6004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.4 + delta_h -6.6 kJ + -gamma 0 0 + # Id: 6004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Tl+ + NO3- = TlNO3 - log_k 0.33 - delta_h -2 kJ - -gamma 0 0 - # Id: 8704920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.33 + delta_h -2 kJ + -gamma 0 0 + # Id: 8704920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Tl(OH)3 + NO3- + 3 H+ = TlNO3+2 + 3 H2O - log_k 7.0073 - delta_h 0 kJ - -gamma 0 0 - # Id: 8714920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 7.0073 + delta_h 0 kJ + -gamma 0 0 + # Id: 8714920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Cd+2 + NO3- = CdNO3+ - log_k 0.5 - delta_h -21 kJ - -gamma 0 0 - # Id: 1604920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 0.5 + delta_h -21 kJ + -gamma 0 0 + # Id: 1604920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 NO3- = Cd(NO3)2 - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1604921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1604921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + NO3- = HgNO3+ + 2 H2O - log_k 5.7613 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k 5.7613 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Hg(OH)2 + 2 H+ + 2 NO3- = Hg(NO3)2 + 2 H2O - log_k 5.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 3614921 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k 5.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 3614921 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Cu+2 + NO3- = CuNO3+ - log_k 0.5 - delta_h -4.1 kJ - -gamma 0 0 - # Id: 2314921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.5 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 2314921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 NO3- = Cu(NO3)2 - log_k -0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2314922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2314922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + NO3- = ZnNO3+ - log_k 0.4 - delta_h -4.6 kJ - -gamma 0 0 - # Id: 9504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.4 + delta_h -4.6 kJ + -gamma 0 0 + # Id: 9504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 NO3- = Zn(NO3)2 - log_k -0.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 9504922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9504922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ag+ + NO3- = AgNO3 - log_k -0.1 - delta_h 22.6 kJ - -gamma 0 0 - # Id: 204920 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -0.1 + delta_h 22.6 kJ + -gamma 0 0 + # Id: 204920 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ni+2 + NO3- = NiNO3+ - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 5404921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5404921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + NO3- = CoNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Co+2 + 2 NO3- = Co(NO3)2 - log_k 0.5085 - delta_h 0 kJ - -gamma 0 0 - # Id: 2004922 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 0.5085 + delta_h 0 kJ + -gamma 0 0 + # Id: 2004922 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Fe+3 + NO3- = FeNO3+2 - log_k 1 - delta_h -37 kJ - -gamma 0 0 - # Id: 2814921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1 + delta_h -37 kJ + -gamma 0 0 + # Id: 2814921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Mn+2 + NO3- = MnNO3+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 4704921 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4704921 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + 2 NO3- = Mn(NO3)2 - log_k 0.6 - delta_h -1.6569 kJ - -gamma 0 0 - # Id: 4704920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 0.6 + delta_h -1.6569 kJ + -gamma 0 0 + # Id: 4704920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + NO3- + 2 H+ = CrNO3+2 + 2 H2O - log_k 8.2094 - delta_h -65.4378 kJ - -gamma 0 0 - # Id: 2114920 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 8.2094 + delta_h -65.4378 kJ + -gamma 0 0 + # Id: 2114920 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + NO3- = UO2NO3+ - log_k 0.3 - delta_h -12 kJ - -gamma 0 0 - # Id: 8934921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.3 + delta_h -12 kJ + -gamma 0 0 + # Id: 8934921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 VO2+ + NO3- = VO2NO3 - log_k -0.296 - delta_h 0 kJ - -gamma 0 0 - # Id: 9034920 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 20.0 + log_k -0.296 + delta_h 0 kJ + -gamma 0 0 + # Id: 9034920 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 20.0 Ca+2 + NO3- = CaNO3+ - log_k 0.5 - delta_h -5.4 kJ - -gamma 0 0 - # Id: 1504921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.5 + delta_h -5.4 kJ + -gamma 0 0 + # Id: 1504921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + NO3- = SrNO3+ - log_k 0.6 - delta_h -10 kJ - -gamma 0 0 - # Id: 8004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.6 + delta_h -10 kJ + -gamma 0 0 + # Id: 8004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + NO3- = BaNO3+ - log_k 0.7 - delta_h -13 kJ - -gamma 0 0 - # Id: 1004921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.7 + delta_h -13 kJ + -gamma 0 0 + # Id: 1004921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H+ + Cyanide- = HCyanide - log_k 9.21 - delta_h -43.63 kJ - -gamma 0 0 - # Id: 3301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 9.21 + delta_h -43.63 kJ + -gamma 0 0 + # Id: 3301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + Cyanide- = CdCyanide+ - log_k 6.01 - delta_h -30 kJ - -gamma 0 0 - # Id: 1601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 6.01 + delta_h -30 kJ + -gamma 0 0 + # Id: 1601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 Cyanide- = Cd(Cyanide)2 - log_k 11.12 - delta_h -54.3 kJ - -gamma 0 0 - # Id: 1601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.12 + delta_h -54.3 kJ + -gamma 0 0 + # Id: 1601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + 3 Cyanide- = Cd(Cyanide)3- - log_k 15.65 - delta_h -90.3 kJ - -gamma 0 0 - # Id: 1601433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 15.65 + delta_h -90.3 kJ + -gamma 0 0 + # Id: 1601433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + 4 Cyanide- = Cd(Cyanide)4-2 - log_k 17.92 - delta_h -112 kJ - -gamma 0 0 - # Id: 1601434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 17.92 + delta_h -112 kJ + -gamma 0 0 + # Id: 1601434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + Cyanide- = HgCyanide+ + 2 H2O - log_k 23.194 - delta_h -136.72 kJ - -gamma 0 0 - # Id: 3611431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 23.194 + delta_h -136.72 kJ + -gamma 0 0 + # Id: 3611431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 2 Cyanide- = Hg(Cyanide)2 + 2 H2O - log_k 38.944 - delta_h 154.28 kJ - -gamma 0 0 - # Id: 3611432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 38.944 + delta_h 154.28 kJ + -gamma 0 0 + # Id: 3611432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 3 Cyanide- = Hg(Cyanide)3- + 2 H2O - log_k 42.504 - delta_h -262.72 kJ - -gamma 0 0 - # Id: 3611433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 42.504 + delta_h -262.72 kJ + -gamma 0 0 + # Id: 3611433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 4 Cyanide- = Hg(Cyanide)4-2 + 2 H2O - log_k 45.164 - delta_h -288.72 kJ - -gamma 0 0 - # Id: 3611434 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 45.164 + delta_h -288.72 kJ + -gamma 0 0 + # Id: 3611434 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+ + 2 Cyanide- = Cu(Cyanide)2- - log_k 21.9145 - delta_h -121 kJ - -gamma 0 0 - # Id: 2301432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 21.9145 + delta_h -121 kJ + -gamma 0 0 + # Id: 2301432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Cu+ + 3 Cyanide- = Cu(Cyanide)3-2 - log_k 27.2145 - delta_h -167.4 kJ - -gamma 0 0 - # Id: 2301433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 27.2145 + delta_h -167.4 kJ + -gamma 0 0 + # Id: 2301433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+ + 4 Cyanide- = Cu(Cyanide)4-3 - log_k 28.7145 - delta_h -214.2 kJ - -gamma 0 0 - # Id: 2301431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 28.7145 + delta_h -214.2 kJ + -gamma 0 0 + # Id: 2301431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 2 Cyanide- = Ag(Cyanide)2- - log_k 20.48 - delta_h -137 kJ - -gamma 0 0 - # Id: 201432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 20.48 + delta_h -137 kJ + -gamma 0 0 + # Id: 201432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 3 Cyanide- = Ag(Cyanide)3-2 - log_k 21.7 - delta_h -140 kJ - -gamma 0 0 - # Id: 201433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 21.7 + delta_h -140 kJ + -gamma 0 0 + # Id: 201433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + H2O + Cyanide- = Ag(Cyanide)OH- + H+ - log_k -0.777 - delta_h 0 kJ - -gamma 0 0 - # Id: 201431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -0.777 + delta_h 0 kJ + -gamma 0 0 + # Id: 201431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + 4 Cyanide- = Ni(Cyanide)4-2 - log_k 30.2 - delta_h -180 kJ - -gamma 0 0 - # Id: 5401431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 30.2 + delta_h -180 kJ + -gamma 0 0 + # Id: 5401431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ni+2 + 4 Cyanide- + H+ = NiH(Cyanide)4- - log_k 36.0289 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401432 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 36.0289 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401432 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Ni+2 + 4 Cyanide- + 2 H+ = NiH2Cyanide4 - log_k 40.7434 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 40.7434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Ni+2 + 4 Cyanide- + 3 H+ = NiH3(Cyanide)4+ - log_k 43.3434 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401434 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 43.3434 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401434 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Co+2 + 3 Cyanide- = Co(Cyanide)3- - log_k 14.312 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001431 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 1.00 25.0 + log_k 14.312 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001431 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 1.00 25.0 Co+2 + 5 Cyanide- = Co(Cyanide)5-3 - log_k 23 - delta_h -257 kJ - -gamma 0 0 - # Id: 2001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 23 + delta_h -257 kJ + -gamma 0 0 + # Id: 2001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 Fe+2 + 6 Cyanide- = Fe(Cyanide)6-4 - log_k 35.4 - delta_h -358 kJ - -gamma 0 0 - # Id: 2801431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 35.4 + delta_h -358 kJ + -gamma 0 0 + # Id: 2801431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H+ + Fe+2 + 6 Cyanide- = HFe(Cyanide)6-3 - log_k 39.71 - delta_h -356 kJ - -gamma 0 0 - # Id: 2801432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.71 + delta_h -356 kJ + -gamma 0 0 + # Id: 2801432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 H+ + Fe+2 + 6 Cyanide- = H2Fe(Cyanide)6-2 - log_k 42.11 - delta_h -352 kJ - -gamma 0 0 - # Id: 2801433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 42.11 + delta_h -352 kJ + -gamma 0 0 + # Id: 2801433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Fe+3 + 6 Cyanide- = Fe(Cyanide)6-3 - log_k 43.6 - delta_h -293 kJ - -gamma 0 0 - # Id: 2811431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 43.6 + delta_h -293 kJ + -gamma 0 0 + # Id: 2811431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 Fe+3 + 6 Cyanide- = Fe2(Cyanide)6 - log_k 47.6355 - delta_h -218 kJ - -gamma 0 0 - # Id: 2811432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 47.6355 + delta_h -218 kJ + -gamma 0 0 + # Id: 2811432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Sn(OH)2 + Fe+3 + 6 Cyanide- + 2 H+ = SnFe(Cyanide)6- + 2 H2O - log_k 53.54 - delta_h 0 kJ - -gamma 0 0 - # Id: 7901431 - # log K source: Ba1987 - # Delta H source: - #T and ionic strength: 0.00 25.0 + log_k 53.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 7901431 + # log K source: Ba1987 + # Delta H source: + #T and ionic strength: 0.00 25.0 NH4+ + Fe+2 + 6 Cyanide- = NH4Fe(Cyanide)6-3 - log_k 37.7 - delta_h -354 kJ - -gamma 0 0 - # Id: 4901431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 37.7 + delta_h -354 kJ + -gamma 0 0 + # Id: 4901431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Tl+ + Fe+2 + 6 Cyanide- = TlFe(Cyanide)6-3 - log_k 38.4 - delta_h -365.5 kJ - -gamma 0 0 - # Id: 8701432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 38.4 + delta_h -365.5 kJ + -gamma 0 0 + # Id: 8701432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Mg+2 + Fe+3 + 6 Cyanide- = MgFe(Cyanide)6- - log_k 46.39 - delta_h -290 kJ - -gamma 0 0 - # Id: 4601431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 46.39 + delta_h -290 kJ + -gamma 0 0 + # Id: 4601431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Mg+2 + Fe+2 + 6 Cyanide- = MgFe(Cyanide)6-2 - log_k 39.21 - delta_h -346 kJ - -gamma 0 0 - # Id: 4601432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.21 + delta_h -346 kJ + -gamma 0 0 + # Id: 4601432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ca+2 + Fe+3 + 6 Cyanide- = CaFe(Cyanide)6- - log_k 46.43 - delta_h -291 kJ - -gamma 0 0 - # Id: 1501431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 46.43 + delta_h -291 kJ + -gamma 0 0 + # Id: 1501431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ca+2 + Fe+2 + 6 Cyanide- = CaFe(Cyanide)6-2 - log_k 39.1 - delta_h -347 kJ - -gamma 0 0 - # Id: 1501432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.1 + delta_h -347 kJ + -gamma 0 0 + # Id: 1501432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 Ca+2 + Fe+2 + 6 Cyanide- = Ca2Fe(Cyanide)6 - log_k 40.6 - delta_h -350.201 kJ - -gamma 0 0 - # Id: 1501433 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 40.6 + delta_h -350.201 kJ + -gamma 0 0 + # Id: 1501433 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Sr+2 + Fe+3 + 6 Cyanide- = SrFe(Cyanide)6- - log_k 46.45 - delta_h -292 kJ - -gamma 0 0 - # Id: 8001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 46.45 + delta_h -292 kJ + -gamma 0 0 + # Id: 8001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + Fe+2 + 6 Cyanide- = SrFe(Cyanide)6-2 - log_k 39.1 - delta_h -350 kJ - -gamma 0 0 - # Id: 8001432 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.1 + delta_h -350 kJ + -gamma 0 0 + # Id: 8001432 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + Fe+2 + 6 Cyanide- = BaFe(Cyanide)6-2 - log_k 39.19 - delta_h -342 kJ - -gamma 0 0 - # Id: 1001430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 39.19 + delta_h -342 kJ + -gamma 0 0 + # Id: 1001430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + Fe+3 + 6 Cyanide- = BaFe(Cyanide)6- - log_k 46.48 - delta_h -292 kJ - -gamma 0 0 - # Id: 1001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 46.48 + delta_h -292 kJ + -gamma 0 0 + # Id: 1001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Na+ + Fe+2 + 6 Cyanide- = NaFe(Cyanide)6-3 - log_k 37.6 - delta_h -354 kJ - -gamma 0 0 - # Id: 5001431 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 37.6 + delta_h -354 kJ + -gamma 0 0 + # Id: 5001431 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 K+ + Fe+2 + 6 Cyanide- = KFe(Cyanide)6-3 - log_k 37.75 - delta_h -353.9 kJ - -gamma 0 0 - # Id: 4101433 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 37.75 + delta_h -353.9 kJ + -gamma 0 0 + # Id: 4101433 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 K+ + Fe+3 + 6 Cyanide- = KFe(Cyanide)6-2 - log_k 45.04 - delta_h -291 kJ - -gamma 0 0 - # Id: 4101430 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 45.04 + delta_h -291 kJ + -gamma 0 0 + # Id: 4101430 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H+ + PO4-3 = HPO4-2 - log_k 12.375 - delta_h -15 kJ - -gamma 5 0 - # Id: 3305800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 12.375 + delta_h -15 kJ + -gamma 5 0 + # Id: 3305800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 2 H+ + PO4-3 = H2PO4- - log_k 19.573 - delta_h -18 kJ - -gamma 5.4 0 - # Id: 3305801 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 19.573 + delta_h -18 kJ + -gamma 5.4 0 + # Id: 3305801 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 3 H+ + PO4-3 = H3PO4 - log_k 21.721 - delta_h -10.1 kJ - -gamma 0 0 - # Id: 3305802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.721 + delta_h -10.1 kJ + -gamma 0 0 + # Id: 3305802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Co+2 + H+ + PO4-3 = CoHPO4 - log_k 15.4128 - delta_h 0 kJ - -gamma 0 0 - # Id: 2005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 15.4128 + delta_h 0 kJ + -gamma 0 0 + # Id: 2005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Fe+2 + 2 H+ + PO4-3 = FeH2PO4+ - log_k 22.273 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2805800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 22.273 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2805800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Fe+2 + H+ + PO4-3 = FeHPO4 - log_k 15.975 - delta_h 0 kJ - -gamma 0 0 - # Id: 2805801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 15.975 + delta_h 0 kJ + -gamma 0 0 + # Id: 2805801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Fe+3 + 2 H+ + PO4-3 = FeH2PO4+2 - log_k 23.8515 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 2815801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 23.8515 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 2815801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Fe+3 + H+ + PO4-3 = FeHPO4+ - log_k 22.292 - delta_h -30.5432 kJ - -gamma 5.4 0 - # Id: 2815800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 22.292 + delta_h -30.5432 kJ + -gamma 5.4 0 + # Id: 2815800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 4 H+ + PO4-3 = CrH2PO4+2 + 2 H2O - log_k 31.9068 - delta_h 0 kJ - -gamma 0 0 - # Id: 2115800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 31.9068 + delta_h 0 kJ + -gamma 0 0 + # Id: 2115800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + PO4-3 + H+ = UHPO4+2 - log_k 24.443 - delta_h 31.38 kJ - -gamma 0 0 - # Id: 8915800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 24.443 + delta_h 31.38 kJ + -gamma 0 0 + # Id: 8915800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 2 PO4-3 + 2 H+ = U(HPO4)2 - log_k 46.833 - delta_h 7.1128 kJ - -gamma 0 0 - # Id: 8915801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 46.833 + delta_h 7.1128 kJ + -gamma 0 0 + # Id: 8915801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 3 PO4-3 + 3 H+ = U(HPO4)3-2 - log_k 67.564 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 8915802 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 67.564 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 8915802 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: U+4 + 4 PO4-3 + 4 H+ = U(HPO4)4-4 - log_k 88.483 - delta_h -110.876 kJ - -gamma 0 0 - # Id: 8915803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 88.483 + delta_h -110.876 kJ + -gamma 0 0 + # Id: 8915803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + H+ + PO4-3 = UO2HPO4 - log_k 19.655 - delta_h -8.7864 kJ - -gamma 0 0 - # Id: 8935800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 19.655 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 8935800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 - log_k 42.988 - delta_h -47.6934 kJ - -gamma 0 0 - # Id: 8935801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 42.988 + delta_h -47.6934 kJ + -gamma 0 0 + # Id: 8935801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + 2 H+ + PO4-3 = UO2H2PO4+ - log_k 22.833 - delta_h -15.4808 kJ - -gamma 0 0 - # Id: 8935802 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 22.833 + delta_h -15.4808 kJ + -gamma 0 0 + # Id: 8935802 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 - log_k 44.7 - delta_h -69.036 kJ - -gamma 0 0 - # Id: 8935803 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 44.7 + delta_h -69.036 kJ + -gamma 0 0 + # Id: 8935803 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- - log_k 66.245 - delta_h -119.662 kJ - -gamma 0 0 - # Id: 8935804 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 66.245 + delta_h -119.662 kJ + -gamma 0 0 + # Id: 8935804 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: UO2+2 + PO4-3 = UO2PO4- - log_k 13.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 8935805 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 13.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 8935805 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mg+2 + PO4-3 = MgPO4- - log_k 4.654 - delta_h 12.9704 kJ - -gamma 5.4 0 - # Id: 4605800 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.20 25.0 + log_k 4.654 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 4605800 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.20 25.0 Mg+2 + 2 H+ + PO4-3 = MgH2PO4+ - log_k 21.2561 - delta_h -4.6861 kJ - -gamma 5.4 0 - # Id: 4605801 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 37.0 + log_k 21.2561 + delta_h -4.6861 kJ + -gamma 5.4 0 + # Id: 4605801 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 37.0 Mg+2 + H+ + PO4-3 = MgHPO4 - log_k 15.175 - delta_h -3 kJ - -gamma 0 0 - # Id: 4605802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 15.175 + delta_h -3 kJ + -gamma 0 0 + # Id: 4605802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + H+ + PO4-3 = CaHPO4 - log_k 15.035 - delta_h -3 kJ - -gamma 0 0 - # Id: 1505800 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 15.035 + delta_h -3 kJ + -gamma 0 0 + # Id: 1505800 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + PO4-3 = CaPO4- - log_k 6.46 - delta_h 12.9704 kJ - -gamma 5.4 0 - # Id: 1505801 - # log K source: SCD3.02 (1993 GMa) - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 6.46 + delta_h 12.9704 kJ + -gamma 5.4 0 + # Id: 1505801 + # log K source: SCD3.02 (1993 GMa) + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ca+2 + 2 H+ + PO4-3 = CaH2PO4+ - log_k 20.923 - delta_h -6 kJ - -gamma 5.4 0 - # Id: 1505802 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 20.923 + delta_h -6 kJ + -gamma 5.4 0 + # Id: 1505802 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sr+2 + H+ + PO4-3 = SrHPO4 - log_k 14.8728 - delta_h 0 kJ - -gamma 0 0 - # Id: 8005800 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 14.8728 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005800 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Sr+2 + 2 H+ + PO4-3 = SrH2PO4+ - log_k 20.4019 - delta_h 0 kJ - -gamma 0 0 - # Id: 8005801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k 20.4019 + delta_h 0 kJ + -gamma 0 0 + # Id: 8005801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 Na+ + H+ + PO4-3 = NaHPO4- - log_k 13.445 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 5005800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 13.445 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 5005800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 K+ + H+ + PO4-3 = KHPO4- - log_k 13.255 - delta_h 0 kJ - -gamma 5.4 0 - # Id: 4105800 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 13.255 + delta_h 0 kJ + -gamma 5.4 0 + # Id: 4105800 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 H3AsO3 = AsO3-3 + 3 H+ - log_k -34.744 - delta_h 84.726 kJ - -gamma 0 0 - # Id: 3300602 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -34.744 + delta_h 84.726 kJ + -gamma 0 0 + # Id: 3300602 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3AsO3 = HAsO3-2 + 2 H+ - log_k -21.33 - delta_h 59.4086 kJ - -gamma 0 0 - # Id: 3300601 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -21.33 + delta_h 59.4086 kJ + -gamma 0 0 + # Id: 3300601 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3AsO3 = H2AsO3- + H+ - log_k -9.29 - delta_h 27.41 kJ - -gamma 0 0 - # Id: 3300600 - # log K source: NIST46.4 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k -9.29 + delta_h 27.41 kJ + -gamma 0 0 + # Id: 3300600 + # log K source: NIST46.4 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 H3AsO3 + H+ = H4AsO3+ - log_k -0.305 - delta_h 0 kJ - -gamma 0 0 - # Id: 3300603 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -0.305 + delta_h 0 kJ + -gamma 0 0 + # Id: 3300603 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: H3AsO4 = AsO4-3 + 3 H+ - log_k -20.7 - delta_h 12.9 kJ - -gamma 0 0 - # Id: 3300613 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -20.7 + delta_h 12.9 kJ + -gamma 0 0 + # Id: 3300613 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H3AsO4 = HAsO4-2 + 2 H+ - log_k -9.2 - delta_h -4.1 kJ - -gamma 0 0 - # Id: 3300612 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -9.2 + delta_h -4.1 kJ + -gamma 0 0 + # Id: 3300612 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H3AsO4 = H2AsO4- + H+ - log_k -2.24 - delta_h -7.1 kJ - -gamma 0 0 - # Id: 3300611 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -2.24 + delta_h -7.1 kJ + -gamma 0 0 + # Id: 3300611 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sb(OH)3 + H2O = Sb(OH)4- + H+ - log_k -12.0429 - delta_h 69.8519 kJ - -gamma 0 0 - # Id: 7400020 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k -12.0429 + delta_h 69.8519 kJ + -gamma 0 0 + # Id: 7400020 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + H+ = Sb(OH)2+ + H2O - log_k 1.3853 - delta_h 0 kJ - -gamma 0 0 - # Id: 7403302 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 1.3853 + delta_h 0 kJ + -gamma 0 0 + # Id: 7403302 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 = HSbO2 + H2O - log_k -0.0105 - delta_h -0.13 kJ - -gamma 0 0 - # Id: 7400021 - # log K source: NIST2.1.1 - # Delta H source: NIST2.1.1 - #T and ionic strength: + log_k -0.0105 + delta_h -0.13 kJ + -gamma 0 0 + # Id: 7400021 + # log K source: NIST2.1.1 + # Delta H source: NIST2.1.1 + #T and ionic strength: Sb(OH)3 = SbO2- + H2O + H+ - log_k -11.8011 - delta_h 70.1866 kJ - -gamma 0 0 - # Id: 7403301 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k -11.8011 + delta_h 70.1866 kJ + -gamma 0 0 + # Id: 7403301 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)3 + H+ = SbO+ + 2 H2O - log_k 0.9228 - delta_h 8.2425 kJ - -gamma 0 0 - # Id: 7403300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 0.9228 + delta_h 8.2425 kJ + -gamma 0 0 + # Id: 7403300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)6- = SbO3- + 3 H2O - log_k 2.9319 - delta_h 0 kJ - -gamma 0 0 - # Id: 7410021 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 2.9319 + delta_h 0 kJ + -gamma 0 0 + # Id: 7410021 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: Sb(OH)6- + 2 H+ = SbO2+ + 4 H2O - log_k 2.3895 - delta_h 0 kJ - -gamma 0 0 - # Id: 7413300 - # log K source: PNL89 - # Delta H source: PNL89 - #T and ionic strength: + log_k 2.3895 + delta_h 0 kJ + -gamma 0 0 + # Id: 7413300 + # log K source: PNL89 + # Delta H source: PNL89 + #T and ionic strength: H+ + CO3-2 = HCO3- - log_k 10.329 - delta_h -14.6 kJ - -gamma 5.4 0 - # Id: 3301400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 10.329 + delta_h -14.6 kJ + -gamma 5.4 0 + # Id: 3301400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 H+ + CO3-2 = H2CO3 - log_k 16.681 - delta_h -23.76 kJ - -gamma 0 0 - # Id: 3301401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 16.681 + delta_h -23.76 kJ + -gamma 0 0 + # Id: 3301401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 - log_k 9.938 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 9.938 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Pb+2 + CO3-2 = PbCO3 - log_k 6.478 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 6.478 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Pb+2 + CO3-2 + H+ = PbHCO3+ - log_k 13.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6001402 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 13.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6001402 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: Zn+2 + CO3-2 = ZnCO3 - log_k 4.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 4.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Zn+2 + H+ + CO3-2 = ZnHCO3+ - log_k 11.829 - delta_h 0 kJ - -gamma 0 0 - # Id: 9501400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 11.829 + delta_h 0 kJ + -gamma 0 0 + # Id: 9501400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + CO3-2 = HgCO3 + 2 H2O - log_k 18.272 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 18.272 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 2 H+ + 2 CO3-2 = Hg(CO3)2-2 + 2 H2O - log_k 21.772 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 21.772 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Hg(OH)2 + 3 H+ + CO3-2 = HgHCO3+ + 2 H2O - log_k 22.542 - delta_h 0 kJ - -gamma 0 0 - # Id: 3611403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 22.542 + delta_h 0 kJ + -gamma 0 0 + # Id: 3611403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Cd+2 + CO3-2 = CdCO3 - log_k 4.3578 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k 4.3578 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 Cd+2 + H+ + CO3-2 = CdHCO3+ - log_k 10.6863 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k 10.6863 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Cd+2 + 2 CO3-2 = Cd(CO3)2-2 - log_k 7.2278 - delta_h 0 kJ - -gamma 0 0 - # Id: 1601403 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k 7.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1601403 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 Cu+2 + CO3-2 = CuCO3 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + H+ + CO3-2 = CuHCO3+ - log_k 12.129 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311402 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 12.129 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311402 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 CO3-2 = Cu(CO3)2-2 - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2311401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2311401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Ni+2 + CO3-2 = NiCO3 - log_k 4.5718 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401401 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 + log_k 4.5718 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401401 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 Ni+2 + H+ + CO3-2 = NiHCO3+ - log_k 12.4199 - delta_h 0 kJ - -gamma 0 0 - # Id: 5401400 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 + log_k 12.4199 + delta_h 0 kJ + -gamma 0 0 + # Id: 5401400 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 Co+2 + CO3-2 = CoCO3 - log_k 4.228 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 4.228 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 Co+2 + H+ + CO3-2 = CoHCO3+ - log_k 12.2199 - delta_h 0 kJ - -gamma 0 0 - # Id: 2001401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.70 25.0 + log_k 12.2199 + delta_h 0 kJ + -gamma 0 0 + # Id: 2001401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.70 25.0 Fe+2 + H+ + CO3-2 = FeHCO3+ - log_k 11.429 - delta_h 0 kJ - -gamma 6 0 - # Id: 2801400 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k 11.429 + delta_h 0 kJ + -gamma 6 0 + # Id: 2801400 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mn+2 + H+ + CO3-2 = MnHCO3+ - log_k 11.629 - delta_h -10.6 kJ - -gamma 5 0 - # Id: 4701400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.629 + delta_h -10.6 kJ + -gamma 5 0 + # Id: 4701400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 UO2+2 + CO3-2 = UO2CO3 - log_k 9.6 - delta_h 4 kJ - -gamma 0 0 - # Id: 8931400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 9.6 + delta_h 4 kJ + -gamma 0 0 + # Id: 8931400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 2 CO3-2 = UO2(CO3)2-2 - log_k 16.9 - delta_h 16 kJ - -gamma 0 0 - # Id: 8931401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 16.9 + delta_h 16 kJ + -gamma 0 0 + # Id: 8931401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 UO2+2 + 3 CO3-2 = UO2(CO3)3-4 - log_k 21.6 - delta_h -40 kJ - -gamma 0 0 - # Id: 8931402 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 21.6 + delta_h -40 kJ + -gamma 0 0 + # Id: 8931402 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Be+2 + CO3-2 = BeCO3 - log_k 6.2546 - delta_h 0 kJ - -gamma 0 0 - # Id: 1101401 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 3.00 25.0 + log_k 6.2546 + delta_h 0 kJ + -gamma 0 0 + # Id: 1101401 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 3.00 25.0 Mg+2 + CO3-2 = MgCO3 - log_k 2.92 - delta_h 12 kJ - -gamma 0 0 - # Id: 4601400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 2.92 + delta_h 12 kJ + -gamma 0 0 + # Id: 4601400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Mg+2 + H+ + CO3-2 = MgHCO3+ - log_k 11.339 - delta_h -10.6 kJ - -gamma 4 0 - # Id: 4601401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11.339 + delta_h -10.6 kJ + -gamma 4 0 + # Id: 4601401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Ca+2 + H+ + CO3-2 = CaHCO3+ - log_k 11.599 - delta_h 5.4 kJ - -gamma 6 0 - # Id: 1501400 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 11.599 + delta_h 5.4 kJ + -gamma 6 0 + # Id: 1501400 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 CO3-2 + Ca+2 = CaCO3 - log_k 3.2 - delta_h 16 kJ - -gamma 0 0 - # Id: 1501401 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k 3.2 + delta_h 16 kJ + -gamma 0 0 + # Id: 1501401 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 Sr+2 + CO3-2 = SrCO3 - log_k 2.81 - delta_h 20 kJ - -gamma 0 0 - # Id: 8001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.81 + delta_h 20 kJ + -gamma 0 0 + # Id: 8001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + H+ + CO3-2 = SrHCO3+ - log_k 11.539 - delta_h 10.4 kJ - -gamma 6 0 - # Id: 8001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.539 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 8001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + CO3-2 = BaCO3 - log_k 2.71 - delta_h 16 kJ - -gamma 0 0 - # Id: 1001401 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.71 + delta_h 16 kJ + -gamma 0 0 + # Id: 1001401 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + H+ + CO3-2 = BaHCO3+ - log_k 11.309 - delta_h 10.4 kJ - -gamma 6 0 - # Id: 1001400 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.309 + delta_h 10.4 kJ + -gamma 6 0 + # Id: 1001400 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Na+ + CO3-2 = NaCO3- - log_k 1.27 - delta_h -20.35 kJ - -gamma 5.4 0 - # Id: 5001400 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k 1.27 + delta_h -20.35 kJ + -gamma 5.4 0 + # Id: 5001400 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 Na+ + H+ + CO3-2 = NaHCO3 - log_k 10.079 - delta_h -28.3301 kJ - -gamma 0 0 - # Id: 5001401 - # log K source: NIST46.3 - # Delta H source: NIST2.1.1 - #T and ionic strength: 0.00 25.0 + log_k 10.079 + delta_h -28.3301 kJ + -gamma 0 0 + # Id: 5001401 + # log K source: NIST46.3 + # Delta H source: NIST2.1.1 + #T and ionic strength: 0.00 25.0 H4SiO4 = H2SiO4-2 + 2 H+ - log_k -23.04 - delta_h 61 kJ - -gamma 5.4 0 - # Id: 3307701 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -23.04 + delta_h 61 kJ + -gamma 5.4 0 + # Id: 3307701 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 H4SiO4 = H3SiO4- + H+ - log_k -9.84 - delta_h 20 kJ - -gamma 4 0 - # Id: 3307700 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -9.84 + delta_h 20 kJ + -gamma 4 0 + # Id: 3307700 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 UO2+2 + H4SiO4 = UO2H3SiO4+ + H+ - log_k -1.9111 - delta_h 0 kJ - -gamma 0 0 - # Id: 8937700 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 25.0 + log_k -1.9111 + delta_h 0 kJ + -gamma 0 0 + # Id: 8937700 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 25.0 H3BO3 = H2BO3- + H+ - log_k -9.236 - delta_h 13 kJ - -gamma 2.5 0 - # Id: 3300900 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -9.236 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 3300900 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 2 H3BO3 = H5(BO3)2- + H+ - log_k -9.306 - delta_h 8.4 kJ - -gamma 2.5 0 - # Id: 3300901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -9.306 + delta_h 8.4 kJ + -gamma 2.5 0 + # Id: 3300901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 3 H3BO3 = H8(BO3)3- + H+ - log_k -7.306 - delta_h 29.4 kJ - -gamma 2.5 0 - # Id: 3300902 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.306 + delta_h 29.4 kJ + -gamma 2.5 0 + # Id: 3300902 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + H3BO3 = AgH2BO3 + H+ - log_k -8.036 - delta_h 0 kJ - -gamma 2.5 0 - # Id: 200901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -8.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 200901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Mg+2 + H3BO3 = MgH2BO3+ + H+ - log_k -7.696 - delta_h 13 kJ - -gamma 2.5 0 - # Id: 4600901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.696 + delta_h 13 kJ + -gamma 2.5 0 + # Id: 4600901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ca+2 + H3BO3 = CaH2BO3+ + H+ - log_k -7.476 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 1500901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.476 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1500901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + H3BO3 = SrH2BO3+ + H+ - log_k -7.686 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 8000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.686 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 8000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + H3BO3 = BaH2BO3+ + H+ - log_k -7.746 - delta_h 17 kJ - -gamma 2.5 0 - # Id: 1000901 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -7.746 + delta_h 17 kJ + -gamma 2.5 0 + # Id: 1000901 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Na+ + H3BO3 = NaH2BO3 + H+ - log_k -9.036 - delta_h 0 kJ - -gamma 2.5 0 - # Id: 5000901 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -9.036 + delta_h 0 kJ + -gamma 2.5 0 + # Id: 5000901 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 CrO4-2 + H+ = HCrO4- - log_k 6.51 - delta_h 2 kJ - -gamma 0 0 - # Id: 2123300 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 6.51 + delta_h 2 kJ + -gamma 0 0 + # Id: 2123300 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 CrO4-2 + 2 H+ = H2CrO4 - log_k 6.4188 - delta_h 39 kJ - -gamma 0 0 - # Id: 2123301 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 + log_k 6.4188 + delta_h 39 kJ + -gamma 0 0 + # Id: 2123301 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 2 CrO4-2 + 2 H+ = Cr2O7-2 + H2O - log_k 14.56 - delta_h -15 kJ - -gamma 0 0 - # Id: 2123302 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 14.56 + delta_h -15 kJ + -gamma 0 0 + # Id: 2123302 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 CrO4-2 + Cl- + 2 H+ = CrO3Cl- + H2O - log_k 7.3086 - delta_h 0 kJ - -gamma 0 0 - # Id: 2121800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 7.3086 + delta_h 0 kJ + -gamma 0 0 + # Id: 2121800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + SO4-2 + 2 H+ = CrO3SO4-2 + H2O - log_k 8.9937 - delta_h 0 kJ - -gamma 0 0 - # Id: 2127320 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 8.9937 + delta_h 0 kJ + -gamma 0 0 + # Id: 2127320 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + 4 H+ + PO4-3 = CrO3H2PO4- + H2O - log_k 29.3634 - delta_h 0 kJ - -gamma 0 0 - # Id: 2125800 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 29.3634 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125800 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + 3 H+ + PO4-3 = CrO3HPO4-2 + H2O - log_k 26.6806 - delta_h 0 kJ - -gamma 0 0 - # Id: 2125801 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 26.6806 + delta_h 0 kJ + -gamma 0 0 + # Id: 2125801 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: CrO4-2 + Na+ = NaCrO4- - log_k 0.6963 - delta_h 0 kJ - -gamma 0 0 - # Id: 5002120 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k 0.6963 + delta_h 0 kJ + -gamma 0 0 + # Id: 5002120 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: K+ + CrO4-2 = KCrO4- - log_k 0.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 4102120 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 18.0 + log_k 0.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 4102120 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 18.0 MoO4-2 + H+ = HMoO4- - log_k 4.2988 - delta_h 20 kJ - -gamma 0 0 - # Id: 3304801 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 + log_k 4.2988 + delta_h 20 kJ + -gamma 0 0 + # Id: 3304801 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 MoO4-2 + 2 H+ = H2MoO4 - log_k 8.1636 - delta_h -26 kJ - -gamma 0 0 - # Id: 3304802 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 20.0 + log_k 8.1636 + delta_h -26 kJ + -gamma 0 0 + # Id: 3304802 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 20.0 7 MoO4-2 + 8 H+ = Mo7O24-6 + 4 H2O - log_k 52.99 - delta_h -228 kJ - -gamma 0 0 - # Id: 3304803 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 52.99 + delta_h -228 kJ + -gamma 0 0 + # Id: 3304803 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 7 MoO4-2 + 9 H+ = HMo7O24-5 + 4 H2O - log_k 59.3768 - delta_h -218 kJ - -gamma 0 0 - # Id: 3304804 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 59.3768 + delta_h -218 kJ + -gamma 0 0 + # Id: 3304804 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 7 MoO4-2 + 10 H+ = H2Mo7O24-4 + 4 H2O - log_k 64.159 - delta_h -215 kJ - -gamma 0 0 - # Id: 3304805 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 64.159 + delta_h -215 kJ + -gamma 0 0 + # Id: 3304805 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 7 MoO4-2 + 11 H+ = H3Mo7O24-3 + 4 H2O - log_k 67.405 - delta_h -217 kJ - -gamma 0 0 - # Id: 3304806 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 67.405 + delta_h -217 kJ + -gamma 0 0 + # Id: 3304806 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 6 MoO4-2 + Al+3 + 6 H+ = AlMo6O21-3 + 3 H2O - log_k 54.9925 - delta_h 0 kJ - -gamma 0 0 - # Id: 304801 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.50 25.0 + log_k 54.9925 + delta_h 0 kJ + -gamma 0 0 + # Id: 304801 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.50 25.0 MoO4-2 + 2 Ag+ = Ag2MoO4 - log_k -0.4219 - delta_h -1.18 kJ - -gamma 0 0 - # Id: 204801 - # log K source: Bard85 - # Delta H source: Bard85 - #T and ionic strength: + log_k -0.4219 + delta_h -1.18 kJ + -gamma 0 0 + # Id: 204801 + # log K source: Bard85 + # Delta H source: Bard85 + #T and ionic strength: VO2+ + 2 H2O = VO4-3 + 4 H+ - log_k -30.2 - delta_h -25 kJ - -gamma 0 0 - # Id: 9033303 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -30.2 + delta_h -25 kJ + -gamma 0 0 + # Id: 9033303 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 VO2+ + 2 H2O = HVO4-2 + 3 H+ - log_k -15.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9033302 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033302 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 VO2+ + 2 H2O = H2VO4- + 2 H+ - log_k -7.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 9033301 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -7.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 9033301 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 VO2+ + 2 H2O = H3VO4 + H+ - log_k -3.3 - delta_h 44.4759 kJ - -gamma 0 0 - # Id: 9033300 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -3.3 + delta_h 44.4759 kJ + -gamma 0 0 + # Id: 9033300 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 2 VO2+ + 3 H2O = V2O7-4 + 6 H+ - log_k -31.24 - delta_h -28 kJ - -gamma 0 0 - # Id: 9030020 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -31.24 + delta_h -28 kJ + -gamma 0 0 + # Id: 9030020 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 2 VO2+ + 3 H2O = HV2O7-3 + 5 H+ - log_k -20.67 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030021 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -20.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030021 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 2 VO2+ + 3 H2O = H3V2O7- + 3 H+ - log_k -3.79 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030022 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -3.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030022 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 3 VO2+ + 3 H2O = V3O9-3 + 6 H+ - log_k -15.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030023 - # log K source: MTQ3.11 - # Delta H source: MTQ3.11 - #T and ionic strength: + log_k -15.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030023 + # log K source: MTQ3.11 + # Delta H source: MTQ3.11 + #T and ionic strength: 4 VO2+ + 4 H2O = V4O12-4 + 8 H+ - log_k -20.56 - delta_h -87 kJ - -gamma 0 0 - # Id: 9030024 - # log K source: NIST46.3 - # Delta H source: NIST46.3 - #T and ionic strength: 0.00 25.0 + log_k -20.56 + delta_h -87 kJ + -gamma 0 0 + # Id: 9030024 + # log K source: NIST46.3 + # Delta H source: NIST46.3 + #T and ionic strength: 0.00 25.0 10 VO2+ + 8 H2O = V10O28-6 + 16 H+ - log_k -24.0943 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030025 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k -24.0943 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030025 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 10 VO2+ + 8 H2O = HV10O28-5 + 15 H+ - log_k -15.9076 - delta_h 90.0397 kJ - -gamma 0 0 - # Id: 9030026 - # log K source: NIST46.4 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.10 20.0 + log_k -15.9076 + delta_h 90.0397 kJ + -gamma 0 0 + # Id: 9030026 + # log K source: NIST46.4 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.10 20.0 10 VO2+ + 8 H2O = H2V10O28-4 + 14 H+ - log_k -10.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9030027 - # log K source: NIST46.3 - # Delta H source: MTQ3.11 - #T and ionic strength: 0.00 25.0 + log_k -10.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9030027 + # log K source: NIST46.3 + # Delta H source: MTQ3.11 + #T and ionic strength: 0.00 25.0 Benzoate- + H+ = H(Benzoate) - log_k 4.202 - delta_h -0.4602 kJ - -gamma 0 0 - # Id: 3309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.202 + delta_h -0.4602 kJ + -gamma 0 0 + # Id: 3309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Pb+2 = Pb(Benzoate)+ - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Al+3 = Al(Benzoate)+2 - log_k 2.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 309171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 309171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Al+3 + H2O = AlOH(Benzoate)+ + H+ - log_k -0.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 309172 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k -0.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309172 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Zn+2 = Zn(Benzoate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Cd+2 = Cd(Benzoate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Benzoate- + Cd+2 = Cd(Benzoate)2 - log_k 1.82 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609172 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.82 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609172 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Cu+2 = Cu(Benzoate)+ - log_k 2.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Ag+ = Ag(Benzoate) - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 - # Id: 209171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 209171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Ni+2 = Ni(Benzoate)+ - log_k 1.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Benzoate- = Co(Benzoate)+ - log_k 1.0537 - delta_h 12 kJ - -gamma 0 0 - # Id: 2009171 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 30.0 + log_k 1.0537 + delta_h 12 kJ + -gamma 0 0 + # Id: 2009171 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 30.0 Benzoate- + Mn+2 = Mn(Benzoate)+ - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709171 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709171 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Benzoate- + Mg+2 = Mg(Benzoate)+ - log_k 1.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Benzoate- + Ca+2 = Ca(Benzoate)+ - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509171 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509171 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Phenylacetate- + H+ = H(Phenylacetate) - log_k 4.31 - delta_h 2.1757 kJ - -gamma 0 0 - # Id: 3309181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.31 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Phenylacetate- + Zn+2 = Zn(Phenylacetate)+ - log_k 1.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Phenylacetate- + Cu+2 = Cu(Phenylacetate)+ - log_k 1.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319181 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319181 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Phenylacetate- = Co(Phenylacetate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009181 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009181 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Co+2 + 2 Phenylacetate- = Co(Phenylacetate)2 - log_k 0.4765 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009182 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.4765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009182 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Isophthalate-2 + H+ = H(Isophthalate)- - log_k 4.5 - delta_h 1.6736 kJ - -gamma 0 0 - # Id: 3309201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.5 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + 2 H+ = H2(Isophthalate) - log_k 8 - delta_h 1.6736 kJ - -gamma 0 0 - # Id: 3309202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8 + delta_h 1.6736 kJ + -gamma 0 0 + # Id: 3309202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Pb+2 = Pb(Isophthalate) - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Isophthalate-2 + Pb+2 = Pb(Isophthalate)2-2 - log_k 4.18 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Pb+2 + H+ = PbH(Isophthalate)+ - log_k 6.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Cd+2 = Cd(Isophthalate) - log_k 2.15 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.15 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Isophthalate-2 + Cd+2 = Cd(Isophthalate)2-2 - log_k 2.99 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609202 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.99 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609202 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Cd+2 + H+ = CdH(Isophthalate)+ - log_k 5.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609203 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609203 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Ca+2 = Ca(Isophthalate) - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509200 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509200 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Isophthalate-2 + Ba+2 = Ba(Isophthalate) - log_k 1.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009201 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009201 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Diethylamine = H(Diethylamine)+ - log_k 10.933 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 3309551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.933 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 3309551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Diethylamine = Zn(Diethylamine)+2 - log_k 2.74 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 2 Diethylamine = Zn(Diethylamine)2+2 - log_k 5.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 5.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 3 Diethylamine = Zn(Diethylamine)3+2 - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 4 Diethylamine = Zn(Diethylamine)4+2 - log_k 9.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Diethylamine = Cd(Diethylamine)+2 - log_k 2.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Diethylamine = Cd(Diethylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Diethylamine = Cd(Diethylamine)3+2 - log_k 6.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 4 Diethylamine = Cd(Diethylamine)4+2 - log_k 7.32 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ag+ + Diethylamine = Ag(Diethylamine)+ - log_k 2.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 209551 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 209551 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Diethylamine = Ag(Diethylamine)2+ - log_k 6.38 - delta_h -44.7688 kJ - -gamma 0 0 - # Id: 209552 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.38 + delta_h -44.7688 kJ + -gamma 0 0 + # Id: 209552 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Diethylamine = Ni(Diethylamine)+2 - log_k 2.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409551 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409551 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 2 Diethylamine = Ni(Diethylamine)2+2 - log_k 4.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409552 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409552 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 3 Diethylamine = Ni(Diethylamine)3+2 - log_k 6.72 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409553 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409553 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 4 Diethylamine = Ni(Diethylamine)4+2 - log_k 7.93 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409554 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.93 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409554 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 5 Diethylamine = Ni(Diethylamine)5+2 - log_k 8.87 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409555 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409555 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Butylamine = H(Butylamine)+ - log_k 10.64 - delta_h -58.2831 kJ - -gamma 0 0 - # Id: 3309561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.64 + delta_h -58.2831 kJ + -gamma 0 0 + # Id: 3309561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Butylamine + 2 H+ = Hg(Butylamine)+2 + 2 H2O - log_k 14.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Butylamine + 2 H+ = Hg(Butylamine)2+2 + 2 H2O - log_k 24.24 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.24 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 3 Butylamine + 2 H+ = Hg(Butylamine)3+2 + 2 H2O - log_k 25.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619563 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 25.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619563 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 4 Butylamine + 2 H+ = Hg(Butylamine)4+2 + 2 H2O - log_k 26.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619564 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 26.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619564 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Butylamine = Ag(Butylamine)+ - log_k 3.42 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 209561 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.42 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 209561 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Butylamine = Ag(Butylamine)2+ - log_k 7.47 - delta_h -52.7184 kJ - -gamma 0 0 - # Id: 209562 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.47 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 209562 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Methylamine = H(Methylamine)+ - log_k 10.64 - delta_h -55.2288 kJ - -gamma 0 0 - # Id: 3309581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.64 + delta_h -55.2288 kJ + -gamma 0 0 + # Id: 3309581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Methylamine = Cd(Methylamine)+2 - log_k 2.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Methylamine = Cd(Methylamine)2+2 - log_k 4.81 - delta_h -29.288 kJ - -gamma 0 0 - # Id: 1609582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.81 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 1609582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 3 Methylamine = Cd(Methylamine)3+2 - log_k 5.94 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 4 Methylamine = Cd(Methylamine)4+2 - log_k 6.55 - delta_h -58.576 kJ - -gamma 0 0 - # Id: 1609584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.55 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 1609584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Methylamine + 2 H+ = Hg(Methylamine)+2 + 2 H2O - log_k 14.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Methylamine + 2 H+ = Hg(Methylamine)2+2 + 2 H2O - log_k 23.96 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 23.96 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 3 Methylamine + 2 H+ = Hg(Methylamine)3+2 + 2 H2O - log_k 24.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 4 Methylamine + 2 H+ = Hg(Methylamine)4+2 + 2 H2O - log_k 24.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Methylamine = Cu(Methylamine)+2 - log_k 4.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Methylamine = Cu(Methylamine)2+2 - log_k 7.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 3 Methylamine = Cu(Methylamine)3+2 - log_k 10.21 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319583 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319583 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 4 Methylamine = Cu(Methylamine)4+2 - log_k 12.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319584 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319584 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Methylamine = Ag(Methylamine)+ - log_k 3.07 - delta_h -12.552 kJ - -gamma 0 0 - # Id: 209581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.07 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Methylamine = Ag(Methylamine)2+ - log_k 6.89 - delta_h -48.9528 kJ - -gamma 0 0 - # Id: 209582 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.89 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209582 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Methylamine = Ni(Methylamine)+2 - log_k 2.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409581 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409581 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Dimethylamine = H(Dimethylamine)+ - log_k 10.774 - delta_h -50.208 kJ - -gamma 0 0 - # Id: 3309591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.774 + delta_h -50.208 kJ + -gamma 0 0 + # Id: 3309591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Dimethylamine = Ag(Dimethylamine)2+ - log_k 5.37 - delta_h -40.5848 kJ - -gamma 0 0 - # Id: 209591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.37 + delta_h -40.5848 kJ + -gamma 0 0 + # Id: 209591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Dimethylamine = Ni(Dimethylamine)+2 - log_k 1.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409591 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409591 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Hexylamine = H(Hexylamine)+ - log_k 10.63 - delta_h -58.576 kJ - -gamma 0 0 - # Id: 3309611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.63 + delta_h -58.576 kJ + -gamma 0 0 + # Id: 3309611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Hexylamine = Ag(Hexylamine)+ - log_k 3.54 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 209611 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.54 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 209611 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Hexylamine = Ag(Hexylamine)2+ - log_k 7.55 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 209612 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.55 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209612 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Ethylenediamine = H(Ethylenediamine)+ - log_k 9.928 - delta_h -49.7896 kJ - -gamma 0 0 - # Id: 3309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.928 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 3309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Ethylenediamine = H2(Ethylenediamine)+2 - log_k 16.776 - delta_h -95.3952 kJ - -gamma 0 0 - # Id: 3309632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.776 + delta_h -95.3952 kJ + -gamma 0 0 + # Id: 3309632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Ethylenediamine = Pb(Ethylenediamine)+2 - log_k 5.04 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.04 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + 2 Ethylenediamine = Pb(Ethylenediamine)2+2 - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Ethylenediamine = Zn(Ethylenediamine)+2 - log_k 5.66 - delta_h -29.288 kJ - -gamma 0 0 - # Id: 9509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.66 + delta_h -29.288 kJ + -gamma 0 0 + # Id: 9509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Ethylenediamine = Zn(Ethylenediamine)2+2 - log_k 10.6 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 9509632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.6 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 9509632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 3 Ethylenediamine = Zn(Ethylenediamine)3+2 - log_k 13.9 - delta_h -71.5464 kJ - -gamma 0 0 - # Id: 9509633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.9 + delta_h -71.5464 kJ + -gamma 0 0 + # Id: 9509633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Ethylenediamine = Cd(Ethylenediamine)+2 - log_k 5.41 - delta_h -28.4512 kJ - -gamma 0 0 - # Id: 1609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.41 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 1609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Ethylenediamine = Cd(Ethylenediamine)2+2 - log_k 9.9 - delta_h -55.6472 kJ - -gamma 0 0 - # Id: 1609632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.9 + delta_h -55.6472 kJ + -gamma 0 0 + # Id: 1609632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 3 Ethylenediamine = Cd(Ethylenediamine)3+2 - log_k 11.6 - delta_h -82.4248 kJ - -gamma 0 0 - # Id: 1609633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.6 + delta_h -82.4248 kJ + -gamma 0 0 + # Id: 1609633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Ethylenediamine + 2 H+ = Hg(Ethylenediamine)+2 + 2 H2O - log_k 20.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 20.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Ethylenediamine + 2 H+ = Hg(Ethylenediamine)2+2 + 2 H2O - log_k 29.3 - delta_h -173.218 kJ - -gamma 0 0 - # Id: 3619632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29.3 + delta_h -173.218 kJ + -gamma 0 0 + # Id: 3619632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Ethylenediamine + 3 H+ = HgH(Ethylenediamine)2+3 + 2 H2O - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 2 Ethylenediamine = Cu(Ethylenediamine)2+ - log_k 11.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Ethylenediamine = Cu(Ethylenediamine)+2 - log_k 10.5 - delta_h -52.7184 kJ - -gamma 0 0 - # Id: 2319631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.5 + delta_h -52.7184 kJ + -gamma 0 0 + # Id: 2319631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Ethylenediamine = Cu(Ethylenediamine)2+2 - log_k 19.6 - delta_h -105.437 kJ - -gamma 0 0 - # Id: 2319632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.6 + delta_h -105.437 kJ + -gamma 0 0 + # Id: 2319632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Ethylenediamine = Ag(Ethylenediamine)+ - log_k 4.6 - delta_h -48.9528 kJ - -gamma 0 0 - # Id: 209631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.6 + delta_h -48.9528 kJ + -gamma 0 0 + # Id: 209631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Ethylenediamine = Ag(Ethylenediamine)2+ - log_k 7.5 - delta_h -52.3 kJ - -gamma 0 0 - # Id: 209632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.5 + delta_h -52.3 kJ + -gamma 0 0 + # Id: 209632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Ethylenediamine + H+ = AgH(Ethylenediamine)+2 - log_k 11.99 - delta_h -75.312 kJ - -gamma 0 0 - # Id: 209633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.99 + delta_h -75.312 kJ + -gamma 0 0 + # Id: 209633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Ag+ + Ethylenediamine = Ag2(Ethylenediamine)+2 - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 209634 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 209634 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 Ag+ + 2 Ethylenediamine = Ag2(Ethylenediamine)2+2 - log_k 12.7 - delta_h -97.0688 kJ - -gamma 0 0 - # Id: 209635 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.7 + delta_h -97.0688 kJ + -gamma 0 0 + # Id: 209635 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Ethylenediamine + 2 H+ = Ag(HEthylenediamine)2+3 - log_k 24 - delta_h -150.206 kJ - -gamma 0 0 - # Id: 209636 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24 + delta_h -150.206 kJ + -gamma 0 0 + # Id: 209636 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Ethylenediamine + H+ = AgH(Ethylenediamine)2+2 - log_k 8.4 - delta_h -47.6976 kJ - -gamma 0 0 - # Id: 209637 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.4 + delta_h -47.6976 kJ + -gamma 0 0 + # Id: 209637 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Ethylenediamine = Ni(Ethylenediamine)+2 - log_k 7.32 - delta_h -37.656 kJ - -gamma 0 0 - # Id: 5409631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.32 + delta_h -37.656 kJ + -gamma 0 0 + # Id: 5409631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Ethylenediamine = Ni(Ethylenediamine)2+2 - log_k 13.5 - delta_h -76.5672 kJ - -gamma 0 0 - # Id: 5409632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.5 + delta_h -76.5672 kJ + -gamma 0 0 + # Id: 5409632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 3 Ethylenediamine = Ni(Ethylenediamine)3+2 - log_k 17.6 - delta_h -117.152 kJ - -gamma 0 0 - # Id: 5409633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 17.6 + delta_h -117.152 kJ + -gamma 0 0 + # Id: 5409633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Ethylenediamine = Co(Ethylenediamine)+2 - log_k 5.5 - delta_h -28 kJ - -gamma 0 0 - # Id: 2009631 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 5.5 + delta_h -28 kJ + -gamma 0 0 + # Id: 2009631 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + 2 Ethylenediamine = Co(Ethylenediamine)2+2 - log_k 10.1 - delta_h -58.5 kJ - -gamma 0 0 - # Id: 2009632 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 10.1 + delta_h -58.5 kJ + -gamma 0 0 + # Id: 2009632 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + 3 Ethylenediamine = Co(Ethylenediamine)3+2 - log_k 13.2 - delta_h -92.8 kJ - -gamma 0 0 - # Id: 2009633 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 13.2 + delta_h -92.8 kJ + -gamma 0 0 + # Id: 2009633 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+3 + 2 Ethylenediamine = Co(Ethylenediamine)2+3 - log_k 34.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019631 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 34.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019631 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Co+3 + 3 Ethylenediamine = Co(Ethylenediamine)3+3 - log_k 48.69 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019632 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.50 30.0 + log_k 48.69 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019632 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.50 30.0 Fe+2 + Ethylenediamine = Fe(Ethylenediamine)+2 - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 2 Ethylenediamine = Fe(Ethylenediamine)2+2 - log_k 7.73 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.73 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 3 Ethylenediamine = Fe(Ethylenediamine)3+2 - log_k 10.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809633 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809633 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Ethylenediamine = Mn(Ethylenediamine)+2 - log_k 2.74 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 4709631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.74 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 4709631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + 2 Ethylenediamine = Mn(Ethylenediamine)2+2 - log_k 4.8 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 4709632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.8 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 4709632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + 2 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)2+3 + 2 H2O - log_k 22.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 22.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + 3 Ethylenediamine + 2 H+ = Cr(Ethylenediamine)3+3 + 2 H2O - log_k 29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119632 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119632 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Ethylenediamine = Mg(Ethylenediamine)+2 - log_k 0.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Ethylenediamine = Ca(Ethylenediamine)+2 - log_k 0.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509631 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509631 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Propylamine = H(Propylamine)+ - log_k 10.566 - delta_h -57.53 kJ - -gamma 0 0 - # Id: 3309641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.566 + delta_h -57.53 kJ + -gamma 0 0 + # Id: 3309641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Propylamine = Zn(Propylamine)+2 - log_k 2.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 2 Propylamine = Zn(Propylamine)2+2 - log_k 4.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 3 Propylamine = Zn(Propylamine)3+2 - log_k 7.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 4 Propylamine = Zn(Propylamine)4+2 - log_k 9.49 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Propylamine = Cd(Propylamine)+2 - log_k 2.62 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Propylamine = Cd(Propylamine)2+2 - log_k 4.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Propylamine = Cd(Propylamine)3+2 - log_k 6.03 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.03 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ag+ + Propylamine = Ag(Propylamine)+ - log_k 3.45 - delta_h -12.552 kJ - -gamma 0 0 - # Id: 209641 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.45 + delta_h -12.552 kJ + -gamma 0 0 + # Id: 209641 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Propylamine = Ag(Propylamine)2+ - log_k 7.44 - delta_h -53.1368 kJ - -gamma 0 0 - # Id: 209642 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.44 + delta_h -53.1368 kJ + -gamma 0 0 + # Id: 209642 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Propylamine = Ni(Propylamine)+2 - log_k 2.81 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409641 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.81 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409641 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 2 Propylamine = Ni(Propylamine)2+2 - log_k 5.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409642 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409642 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 3 Propylamine = Ni(Propylamine)3+2 - log_k 6.79 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409643 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.79 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409643 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 4 Propylamine = Ni(Propylamine)4+2 - log_k 8.31 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409644 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.31 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409644 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Isopropylamine = H(Isopropylamine)+ - log_k 10.67 - delta_h -58.3668 kJ - -gamma 0 0 - # Id: 3309651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.67 + delta_h -58.3668 kJ + -gamma 0 0 + # Id: 3309651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isopropylamine = Zn(Isopropylamine)+2 - log_k 2.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 2 Isopropylamine = Zn(Isopropylamine)2+2 - log_k 4.67 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.67 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 3 Isopropylamine = Zn(Isopropylamine)3+2 - log_k 7.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 4 Isopropylamine = Zn(Isopropylamine)4+2 - log_k 9.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Isopropylamine = Cd(Isopropylamine)+2 - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Isopropylamine = Cd(Isopropylamine)2+2 - log_k 4.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Isopropylamine = Cd(Isopropylamine)3+2 - log_k 6.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 4 Isopropylamine = Cd(Isopropylamine)4+2 - log_k 6.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Hg(OH)2 + Isopropylamine + 2 H+ = Hg(Isopropylamine)+2 + 2 H2O - log_k 14.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + 2 Isopropylamine + 2 H+ = Hg(Isopropylamine)2+2 + 2 H2O - log_k 24.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Isopropylamine = Ag(Isopropylamine)+ - log_k 3.67 - delta_h -23.8488 kJ - -gamma 0 0 - # Id: 209651 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.67 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 209651 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Isopropylamine = Ag(Isopropylamine)2+ - log_k 7.77 - delta_h -59.8312 kJ - -gamma 0 0 - # Id: 209652 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.77 + delta_h -59.8312 kJ + -gamma 0 0 + # Id: 209652 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Isopropylamine = Ni(Isopropylamine)+2 - log_k 2.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409651 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409651 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 2 Isopropylamine = Ni(Isopropylamine)2+2 - log_k 4.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409652 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409652 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 3 Isopropylamine = Ni(Isopropylamine)3+2 - log_k 6.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409653 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409653 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 4 Isopropylamine = Ni(Isopropylamine)4+2 - log_k 7.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409654 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409654 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + 5 Isopropylamine = Ni(Isopropylamine)5+2 - log_k 8.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409655 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409655 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Trimethylamine = H(Trimethylamine)+ - log_k 9.8 - delta_h -36.8192 kJ - -gamma 0 0 - # Id: 3309661 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.8 + delta_h -36.8192 kJ + -gamma 0 0 + # Id: 3309661 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Trimethylamine = Ag(Trimethylamine)+ - log_k 1.701 - delta_h 0 kJ - -gamma 0 0 - # Id: 209661 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.701 + delta_h 0 kJ + -gamma 0 0 + # Id: 209661 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Citrate-3 = H(Citrate)-2 - log_k 6.396 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 3309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.396 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 3309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Citrate-3 = H2(Citrate)- - log_k 11.157 - delta_h 1.297 kJ - -gamma 0 0 - # Id: 3309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.157 + delta_h 1.297 kJ + -gamma 0 0 + # Id: 3309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 3 H+ + Citrate-3 = H3(Citrate) - log_k 14.285 - delta_h -2.7614 kJ - -gamma 0 0 - # Id: 3309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.285 + delta_h -2.7614 kJ + -gamma 0 0 + # Id: 3309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Citrate-3 = Pb(Citrate)- - log_k 7.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + 2 Citrate-3 = Pb(Citrate)2-4 - log_k 6.53 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.53 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Citrate-3 = Al(Citrate) - log_k 9.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 309671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 309671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + 2 Citrate-3 = Al(Citrate)2-3 - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 309672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Citrate-3 + H+ = AlH(Citrate)+ - log_k 12.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 309673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 309673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Citrate-3 = Tl(Citrate)-2 - log_k 1.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 = Zn(Citrate)- - log_k 6.21 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 9509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.21 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 9509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Citrate-3 = Zn(Citrate)2-4 - log_k 7.4 - delta_h 25.104 kJ - -gamma 0 0 - # Id: 9509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.4 + delta_h 25.104 kJ + -gamma 0 0 + # Id: 9509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 + H+ = ZnH(Citrate) - log_k 10.2 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 9509673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.2 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 9509673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Citrate-3 + 2 H+ = ZnH2(Citrate)+ - log_k 12.84 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 12.84 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Citrate-3 = Cd(Citrate)- - log_k 4.98 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 1609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.98 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 1609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Citrate-3 + H+ = CdH(Citrate) - log_k 9.44 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.44 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Citrate-3 + 2 H+ = CdH2(Citrate)+ - log_k 12.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Citrate-3 = Cd(Citrate)2-4 - log_k 5.9 - delta_h 20.92 kJ - -gamma 0 0 - # Id: 1609674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.9 + delta_h 20.92 kJ + -gamma 0 0 + # Id: 1609674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Citrate-3 + 2 H+ = Hg(Citrate)- + 2 H2O - log_k 18.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 18.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Citrate-3 = Cu(Citrate)- - log_k 7.57 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.57 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + 2 Citrate-3 = Cu(Citrate)2-4 - log_k 8.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + Citrate-3 + H+ = CuH(Citrate) - log_k 10.87 - delta_h 11.7152 kJ - -gamma 0 0 - # Id: 2319673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.87 + delta_h 11.7152 kJ + -gamma 0 0 + # Id: 2319673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Citrate-3 + 2 H+ = CuH2(Citrate)+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319674 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319674 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: 2 Cu+2 + 2 Citrate-3 = Cu2(Citrate)2-2 - log_k 16.9 - delta_h 41.84 kJ - -gamma 0 0 - # Id: 2319675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.9 + delta_h 41.84 kJ + -gamma 0 0 + # Id: 2319675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 = Ni(Citrate)- - log_k 6.59 - delta_h 16.736 kJ - -gamma 0 0 - # Id: 5409671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.59 + delta_h 16.736 kJ + -gamma 0 0 + # Id: 5409671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 + H+ = NiH(Citrate) - log_k 10.5 - delta_h 15.8992 kJ - -gamma 0 0 - # Id: 5409672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.5 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 5409672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Citrate-3 + 2 H+ = NiH2(Citrate)+ - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Citrate-3 = Ni(Citrate)2-4 - log_k 8.77 - delta_h 12.552 kJ - -gamma 0 0 - # Id: 5409674 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.77 + delta_h 12.552 kJ + -gamma 0 0 + # Id: 5409674 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Citrate-3 + H+ = NiH(Citrate)2-3 - log_k 14.9 - delta_h 32.6352 kJ - -gamma 0 0 - # Id: 5409675 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.9 + delta_h 32.6352 kJ + -gamma 0 0 + # Id: 5409675 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Citrate-3 = Co(Citrate)- - log_k 6.1867 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 6.1867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Co+2 + H+ + Citrate-3 = CoHCitrate - log_k 10.4438 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 10.4438 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Co+2 + 2 H+ + Citrate-3 = CoH2Citrate+ - log_k 12.7859 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 12.7859 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+2 + Citrate-3 = Fe(Citrate)- - log_k 6.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Citrate-3 + H+ = FeH(Citrate) - log_k 10.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Citrate-3 = Fe(Citrate) - log_k 13.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Citrate-3 + H+ = FeH(Citrate)+ - log_k 14.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Citrate-3 = Mn(Citrate)- - log_k 4.28 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.28 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + Citrate-3 + H+ = MnH(Citrate) - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Citrate-3 = Be(Citrate)- - log_k 5.534 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 5.534 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Be+2 + H+ + Citrate-3 = BeH(Citrate) - log_k 9.442 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 9.442 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Ca+2 + Citrate-3 = Ca(Citrate)- - log_k 4.87 - delta_h -8.368 kJ - -gamma 0 0 - # Id: 1509671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.87 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Citrate-3 + H+ = CaH(Citrate) - log_k 9.26 - delta_h -0.8368 kJ - -gamma 0 0 - # Id: 1509672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.26 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 1509672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Citrate-3 + 2 H+ = CaH2(Citrate)+ - log_k 12.257 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 12.257 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Citrate-3 = Mg(Citrate)- - log_k 4.89 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 4609671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.89 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 4609671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Citrate-3 + H+ = MgH(Citrate) - log_k 8.91 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 4609672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.91 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 4609672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Citrate-3 + 2 H+ = MgH2(Citrate)+ - log_k 12.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 12.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Sr+2 + Citrate-3 = Sr(Citrate)- - log_k 4.3367 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009671 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 4.3367 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009671 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Sr+2 + H+ + Citrate-3 = SrH(Citrate) - log_k 8.9738 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009672 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 8.9738 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009672 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Sr+2 + 2 H+ + Citrate-3 = SrH2(Citrate)+ - log_k 12.4859 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009673 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 12.4859 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009673 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Citrate-3 = Ba(Citrate)- - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Citrate-3 + H+ = BaH(Citrate) - log_k 8.74 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009672 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.74 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009672 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Citrate-3 + 2 H+ = BaH2(Citrate)+ - log_k 12.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009673 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009673 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Citrate-3 = Na(Citrate)-2 - log_k 1.03 - delta_h -2.8033 kJ - -gamma 0 0 - # Id: 5009671 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.03 + delta_h -2.8033 kJ + -gamma 0 0 + # Id: 5009671 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: 2 Na+ + Citrate-3 = Na2(Citrate)- - log_k 1.5 - delta_h -5.1045 kJ - -gamma 0 0 - # Id: 5009672 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.5 + delta_h -5.1045 kJ + -gamma 0 0 + # Id: 5009672 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Na+ + Citrate-3 + H+ = NaH(Citrate)- - log_k 6.45 - delta_h -3.5982 kJ - -gamma 0 0 - # Id: 5009673 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.45 + delta_h -3.5982 kJ + -gamma 0 0 + # Id: 5009673 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: K+ + Citrate-3 = K(Citrate)-2 - log_k 1.1 - delta_h 5.4392 kJ - -gamma 0 0 - # Id: 4109671 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.1 + delta_h 5.4392 kJ + -gamma 0 0 + # Id: 4109671 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Nta-3 = H(Nta)-2 - log_k 10.278 - delta_h -18.828 kJ - -gamma 0 0 - # Id: 3309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.278 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 3309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Nta-3 = H2(Nta)- - log_k 13.22 - delta_h -17.9912 kJ - -gamma 0 0 - # Id: 3309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.22 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 3309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 3 H+ + Nta-3 = H3(Nta) - log_k 15.22 - delta_h -16.3176 kJ - -gamma 0 0 - # Id: 3309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 4 H+ + Nta-3 = H4(Nta)+ - log_k 16.22 - delta_h -16.3176 kJ - -gamma 0 0 - # Id: 3309684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.22 + delta_h -16.3176 kJ + -gamma 0 0 + # Id: 3309684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Nta-3 = Pb(Nta)- - log_k 12.7 - delta_h -15.8992 kJ - -gamma 0 0 - # Id: 6009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.7 + delta_h -15.8992 kJ + -gamma 0 0 + # Id: 6009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Nta-3 + H+ = PbH(Nta) - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 = Al(Nta) - log_k 13.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 309681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 309681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 + H+ = AlH(Nta)+ - log_k 15.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 309682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Nta-3 + H2O = AlOH(Nta)- + H+ - log_k 8 - delta_h 0 kJ - -gamma 0 0 - # Id: 309683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8 + delta_h 0 kJ + -gamma 0 0 + # Id: 309683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Nta-3 = Tl(Nta)-2 - log_k 5.39 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Nta-3 = Zn(Nta)- - log_k 11.95 - delta_h -3.7656 kJ - -gamma 0 0 - # Id: 9509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.95 + delta_h -3.7656 kJ + -gamma 0 0 + # Id: 9509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Nta-3 = Zn(Nta)2-4 - log_k 14.88 - delta_h -15.0624 kJ - -gamma 0 0 - # Id: 9509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.88 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 9509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Nta-3 + H2O = ZnOH(Nta)-2 + H+ - log_k 1.46 - delta_h 46.4424 kJ - -gamma 0 0 - # Id: 9509683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.46 + delta_h 46.4424 kJ + -gamma 0 0 + # Id: 9509683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Nta-3 = Cd(Nta)- - log_k 11.07 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 1609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.07 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 1609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Nta-3 = Cd(Nta)2-4 - log_k 15.03 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 1609682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.03 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Nta-3 + H2O = CdOH(Nta)-2 + H+ - log_k -0.61 - delta_h 29.288 kJ - -gamma 0 0 - # Id: 1609683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k -0.61 + delta_h 29.288 kJ + -gamma 0 0 + # Id: 1609683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Nta-3 + 2 H+ = Hg(Nta)- + 2 H2O - log_k 21.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 21.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 = Cu(Nta)- - log_k 14.4 - delta_h -7.9496 kJ - -gamma 0 0 - # Id: 2319681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.4 + delta_h -7.9496 kJ + -gamma 0 0 + # Id: 2319681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Nta-3 = Cu(Nta)2-4 - log_k 18.1 - delta_h -37.2376 kJ - -gamma 0 0 - # Id: 2319682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 18.1 + delta_h -37.2376 kJ + -gamma 0 0 + # Id: 2319682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 + H+ = CuH(Nta) - log_k 16.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Nta-3 + H2O = CuOH(Nta)-2 + H+ - log_k 4.8 - delta_h 25.5224 kJ - -gamma 0 0 - # Id: 2319684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.8 + delta_h 25.5224 kJ + -gamma 0 0 + # Id: 2319684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Nta-3 = Ag(Nta)-2 - log_k 6 - delta_h -26.3592 kJ - -gamma 0 0 - # Id: 209681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6 + delta_h -26.3592 kJ + -gamma 0 0 + # Id: 209681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Nta-3 = Ni(Nta)- - log_k 12.79 - delta_h -10.0416 kJ - -gamma 0 0 - # Id: 5409681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.79 + delta_h -10.0416 kJ + -gamma 0 0 + # Id: 5409681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Nta-3 = Ni(Nta)2-4 - log_k 16.96 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 5409682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.96 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 5409682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Nta-3 + H2O = NiOH(Nta)-2 + H+ - log_k 1.5 - delta_h 15.0624 kJ - -gamma 0 0 - # Id: 5409683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.5 + delta_h 15.0624 kJ + -gamma 0 0 + # Id: 5409683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Nta-3 = Co(Nta)- - log_k 11.6667 - delta_h -0.4 kJ - -gamma 0 0 - # Id: 2009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 11.6667 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 2009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + 2 Nta-3 = Co(Nta)2-4 - log_k 14.9734 - delta_h -20 kJ - -gamma 0 0 - # Id: 2009682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 14.9734 + delta_h -20 kJ + -gamma 0 0 + # Id: 2009682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + Nta-3 + H2O = CoOH(Nta)-2 + H+ - log_k 0.4378 - delta_h 45.6 kJ - -gamma 0 0 - # Id: 2009683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 0.4378 + delta_h 45.6 kJ + -gamma 0 0 + # Id: 2009683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Fe+2 + Nta-3 = Fe(Nta)- - log_k 10.19 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.19 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 2 Nta-3 = Fe(Nta)2-4 - log_k 12.62 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.62 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Nta-3 + H+ = FeH(Nta) - log_k 12.29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Nta-3 + H2O = FeOH(Nta)-2 + H+ - log_k -1.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809684 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k -1.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809684 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Nta-3 = Fe(Nta) - log_k 17.8 - delta_h 13.3888 kJ - -gamma 0 0 - # Id: 2819681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 17.8 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 2819681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + 2 Nta-3 = Fe(Nta)2-3 - log_k 25.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 25.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Nta-3 + H2O = FeOH(Nta)- + H+ - log_k 13.23 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819683 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.23 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819683 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Nta-3 = Mn(Nta)- - log_k 8.573 - delta_h 5.8576 kJ - -gamma 0 0 - # Id: 4709681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.573 + delta_h 5.8576 kJ + -gamma 0 0 + # Id: 4709681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + 2 Nta-3 = Mn(Nta)2-4 - log_k 11.58 - delta_h -17.1544 kJ - -gamma 0 0 - # Id: 4709682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.58 + delta_h -17.1544 kJ + -gamma 0 0 + # Id: 4709682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Nta-3 + 2 H+ = Cr(Nta) + 2 H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119681 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119681 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 2 Nta-3 + 2 H+ = Cr(Nta)2-3 + 2 H2O - log_k 29.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119682 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 29.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119682 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: MoO4-2 + 2 H+ + Nta-3 = MoO3(Nta)-3 + H2O - log_k 19.5434 - delta_h -69 kJ - -gamma 0 0 - # Id: 4809681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 19.5434 + delta_h -69 kJ + -gamma 0 0 + # Id: 4809681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 MoO4-2 + 3 H+ + Nta-3 = MoO3H(Nta)-2 + H2O - log_k 23.3954 - delta_h -71 kJ - -gamma 0 0 - # Id: 4809682 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 23.3954 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809682 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 MoO4-2 + 4 H+ + Nta-3 = MoO3H2(Nta)- + H2O - log_k 25.3534 - delta_h -71 kJ - -gamma 0 0 - # Id: 4809683 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 1.00 25.0 + log_k 25.3534 + delta_h -71 kJ + -gamma 0 0 + # Id: 4809683 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 1.00 25.0 Be+2 + Nta-3 = Be(Nta)- - log_k 9.0767 - delta_h 25 kJ - -gamma 0 0 - # Id: 1109681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 9.0767 + delta_h 25 kJ + -gamma 0 0 + # Id: 1109681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Mg+2 + Nta-3 = Mg(Nta)- - log_k 6.5 - delta_h 17.9912 kJ - -gamma 0 0 - # Id: 4609681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.5 + delta_h 17.9912 kJ + -gamma 0 0 + # Id: 4609681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Nta-3 = Ca(Nta)- - log_k 7.608 - delta_h -5.6902 kJ - -gamma 0 0 - # Id: 1509681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.608 + delta_h -5.6902 kJ + -gamma 0 0 + # Id: 1509681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + 2 Nta-3 = Ca(Nta)2-4 - log_k 8.81 - delta_h -32.6352 kJ - -gamma 0 0 - # Id: 1509682 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.81 + delta_h -32.6352 kJ + -gamma 0 0 + # Id: 1509682 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Nta-3 = Sr(Nta)- - log_k 6.2767 - delta_h -2.2 kJ - -gamma 0 0 - # Id: 8009681 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 6.2767 + delta_h -2.2 kJ + -gamma 0 0 + # Id: 8009681 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Ba+2 + Nta-3 = Ba(Nta)- - log_k 5.875 - delta_h -6.025 kJ - -gamma 0 0 - # Id: 1009681 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.875 + delta_h -6.025 kJ + -gamma 0 0 + # Id: 1009681 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Edta-4 = H(Edta)-3 - log_k 10.948 - delta_h -23.4304 kJ - -gamma 0 0 - # Id: 3309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.948 + delta_h -23.4304 kJ + -gamma 0 0 + # Id: 3309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Edta-4 = H2(Edta)-2 - log_k 17.221 - delta_h -41.0032 kJ - -gamma 0 0 - # Id: 3309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 17.221 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 3 H+ + Edta-4 = H3(Edta)- - log_k 20.34 - delta_h -35.564 kJ - -gamma 0 0 - # Id: 3309693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 20.34 + delta_h -35.564 kJ + -gamma 0 0 + # Id: 3309693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 4 H+ + Edta-4 = H4(Edta) - log_k 22.5 - delta_h -34.3088 kJ - -gamma 0 0 - # Id: 3309694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 22.5 + delta_h -34.3088 kJ + -gamma 0 0 + # Id: 3309694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 5 H+ + Edta-4 = H5(Edta)+ - log_k 24 - delta_h -32.2168 kJ - -gamma 0 0 - # Id: 3309695 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24 + delta_h -32.2168 kJ + -gamma 0 0 + # Id: 3309695 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sn(OH)2 + 2 H+ + Edta-4 = Sn(Edta)-2 + 2 H2O - log_k 27.026 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 27.026 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Sn(OH)2 + 3 H+ + Edta-4 = SnH(Edta)- + 2 H2O - log_k 29.934 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 29.934 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Sn(OH)2 + 4 H+ + Edta-4 = SnH2(Edta) + 2 H2O - log_k 31.638 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 31.638 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Pb+2 + Edta-4 = Pb(Edta)-2 - log_k 19.8 - delta_h -54.8104 kJ - -gamma 0 0 - # Id: 6009691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.8 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 6009691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Edta-4 + H+ = PbH(Edta)- - log_k 23 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 23 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Edta-4 + 2 H+ = PbH2(Edta) - log_k 24.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 = Al(Edta)- - log_k 19.1 - delta_h 52.7184 kJ - -gamma 0 0 - # Id: 309690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.1 + delta_h 52.7184 kJ + -gamma 0 0 + # Id: 309690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 + H+ = AlH(Edta) - log_k 21.8 - delta_h 36.4008 kJ - -gamma 0 0 - # Id: 309691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 21.8 + delta_h 36.4008 kJ + -gamma 0 0 + # Id: 309691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Edta-4 + H2O = AlOH(Edta)-2 + H+ - log_k 12.8 - delta_h 73.6384 kJ - -gamma 0 0 - # Id: 309692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.8 + delta_h 73.6384 kJ + -gamma 0 0 + # Id: 309692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Edta-4 = Tl(Edta)-3 - log_k 7.27 - delta_h -43.5136 kJ - -gamma 0 0 - # Id: 8709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.27 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 8709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Edta-4 + H+ = TlH(Edta)-2 - log_k 13.68 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.68 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 = Zn(Edta)-2 - log_k 18 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 9509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 18 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 9509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 + H+ = ZnH(Edta)- - log_k 21.4 - delta_h -28.4512 kJ - -gamma 0 0 - # Id: 9509692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 21.4 + delta_h -28.4512 kJ + -gamma 0 0 + # Id: 9509692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Edta-4 + H2O = ZnOH(Edta)-3 + H+ - log_k 5.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Edta-4 = Cd(Edta)-2 - log_k 18.2 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 1609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 18.2 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 1609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Edta-4 + H+ = CdH(Edta)- - log_k 21.5 - delta_h -39.748 kJ - -gamma 0 0 - # Id: 1609692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 21.5 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 1609692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Edta-4 + 2 H+ = Hg(Edta)-2 + 2 H2O - log_k 29.3 - delta_h -125.102 kJ - -gamma 0 0 - # Id: 3619691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29.3 + delta_h -125.102 kJ + -gamma 0 0 + # Id: 3619691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Edta-4 + 3 H+ = HgH(Edta)- + 2 H2O - log_k 32.9 - delta_h -128.449 kJ - -gamma 0 0 - # Id: 3619692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 32.9 + delta_h -128.449 kJ + -gamma 0 0 + # Id: 3619692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 = Cu(Edta)-2 - log_k 20.5 - delta_h -34.7272 kJ - -gamma 0 0 - # Id: 2319691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 20.5 + delta_h -34.7272 kJ + -gamma 0 0 + # Id: 2319691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + H+ = CuH(Edta)- - log_k 24 - delta_h -43.0952 kJ - -gamma 0 0 - # Id: 2319692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 24 + delta_h -43.0952 kJ + -gamma 0 0 + # Id: 2319692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + 2 H+ = CuH2(Edta) - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Edta-4 + H2O = CuOH(Edta)-3 + H+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319694 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319694 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Edta-4 = Ag(Edta)-3 - log_k 8.08 - delta_h -31.38 kJ - -gamma 0 0 - # Id: 209691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.08 + delta_h -31.38 kJ + -gamma 0 0 + # Id: 209691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Edta-4 + H+ = AgH(Edta)-2 - log_k 15.21 - delta_h 0 kJ - -gamma 0 0 - # Id: 209693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 15.21 + delta_h 0 kJ + -gamma 0 0 + # Id: 209693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ni+2 + Edta-4 = Ni(Edta)-2 - log_k 20.1 - delta_h -30.9616 kJ - -gamma 0 0 - # Id: 5409691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 20.1 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Edta-4 + H+ = NiH(Edta)- - log_k 23.6 - delta_h -38.4928 kJ - -gamma 0 0 - # Id: 5409692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 23.6 + delta_h -38.4928 kJ + -gamma 0 0 + # Id: 5409692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Edta-4 + H2O = NiOH(Edta)-3 + H+ - log_k 7.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Edta-4 = Co(Edta)-2 - log_k 18.1657 - delta_h -15 kJ - -gamma 0 0 - # Id: 2009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 18.1657 + delta_h -15 kJ + -gamma 0 0 + # Id: 2009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + Edta-4 + H+ = CoH(Edta)- - log_k 21.5946 - delta_h -22.9 kJ - -gamma 0 0 - # Id: 2009692 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 21.5946 + delta_h -22.9 kJ + -gamma 0 0 + # Id: 2009692 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Co+2 + Edta-4 + 2 H+ = CoH2(Edta) - log_k 23.4986 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009693 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 23.4986 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009693 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Co+3 + Edta-4 = Co(Edta)- - log_k 43.9735 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019691 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 43.9735 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019691 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Co+3 + Edta-4 + H+ = CoH(Edta) - log_k 47.168 - delta_h 0 kJ - -gamma 0 0 - # Id: 2019692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 47.168 + delta_h 0 kJ + -gamma 0 0 + # Id: 2019692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+2 + Edta-4 = Fe(Edta)-2 - log_k 16 - delta_h -16.736 kJ - -gamma 0 0 - # Id: 2809690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16 + delta_h -16.736 kJ + -gamma 0 0 + # Id: 2809690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Edta-4 + H+ = FeH(Edta)- - log_k 19.06 - delta_h -27.6144 kJ - -gamma 0 0 - # Id: 2809691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.06 + delta_h -27.6144 kJ + -gamma 0 0 + # Id: 2809691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + Edta-4 + H2O = FeOH(Edta)-3 + H+ - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Fe+2 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-4 + 2 H+ - log_k -4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k -4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Fe+3 + Edta-4 = Fe(Edta)- - log_k 27.7 - delta_h -11.2968 kJ - -gamma 0 0 - # Id: 2819690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 27.7 + delta_h -11.2968 kJ + -gamma 0 0 + # Id: 2819690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + H+ = FeH(Edta) - log_k 29.2 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 2819691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29.2 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 2819691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + H2O = FeOH(Edta)-2 + H+ - log_k 19.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Edta-4 + 2 H2O = Fe(OH)2(Edta)-3 + 2 H+ - log_k 9.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819693 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819693 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + Edta-4 = Mn(Edta)-2 - log_k 15.6 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 4709691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.6 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 4709691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Edta-4 + H+ = MnH(Edta)- - log_k 19.1 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 4709692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.1 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 4709692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr+2 + Edta-4 = Cr(Edta)-2 - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr+2 + Edta-4 + H+ = CrH(Edta)- - log_k 19.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109692 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 19.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109692 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + Edta-4 + 2 H+ = Cr(Edta)- + 2 H2O - log_k 35.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 35.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Edta-4 + 3 H+ = CrH(Edta) + 2 H2O - log_k 37.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119692 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 37.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119692 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Edta-4 + H+ = CrOH(Edta)-2 + H2O - log_k 27.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119693 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 27.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119693 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Edta-4 = Be(Edta)-2 - log_k 11.4157 - delta_h 41 kJ - -gamma 0 0 - # Id: 1109691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 11.4157 + delta_h 41 kJ + -gamma 0 0 + # Id: 1109691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Mg+2 + Edta-4 = Mg(Edta)-2 - log_k 10.57 - delta_h 13.8072 kJ - -gamma 0 0 - # Id: 4609690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.57 + delta_h 13.8072 kJ + -gamma 0 0 + # Id: 4609690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Edta-4 + H+ = MgH(Edta)- - log_k 14.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Edta-4 = Ca(Edta)-2 - log_k 12.42 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 1509690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.42 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 1509690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Edta-4 + H+ = CaH(Edta)- - log_k 15.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509691 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509691 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Edta-4 = Sr(Edta)-2 - log_k 10.4357 - delta_h -17 kJ - -gamma 0 0 - # Id: 8009691 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 10.4357 + delta_h -17 kJ + -gamma 0 0 + # Id: 8009691 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Sr+2 + Edta-4 + H+ = SrH(Edta)- - log_k 14.7946 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009692 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 14.7946 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009692 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Ba+2 + Edta-4 = Ba(Edta)-2 - log_k 7.72 - delta_h -20.5016 kJ - -gamma 0 0 - # Id: 1009691 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.72 + delta_h -20.5016 kJ + -gamma 0 0 + # Id: 1009691 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Na+ + Edta-4 = Na(Edta)-3 - log_k 2.7 - delta_h -5.8576 kJ - -gamma 0 0 - # Id: 5009690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.7 + delta_h -5.8576 kJ + -gamma 0 0 + # Id: 5009690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Edta-4 = K(Edta)-3 - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 4109690 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109690 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Propionate- = H(Propionate) - log_k 4.874 - delta_h 0.66 kJ - -gamma 0 0 - # Id: 3309711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 4.874 + delta_h 0.66 kJ + -gamma 0 0 + # Id: 3309711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Pb+2 + Propionate- = Pb(Propionate)+ - log_k 2.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.00 35.0 + log_k 2.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.00 35.0 Pb+2 + 2 Propionate- = Pb(Propionate)2 - log_k 3.1765 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 + log_k 3.1765 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 Zn+2 + Propionate- = Zn(Propionate)+ - log_k 1.4389 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 1.4389 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Zn+2 + 2 Propionate- = Zn(Propionate)2 - log_k 1.842 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 1.842 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Cd+2 + Propionate- = Cd(Propionate)+ - log_k 1.598 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 1.598 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Cd+2 + 2 Propionate- = Cd(Propionate)2 - log_k 2.472 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 25.0 + log_k 2.472 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 25.0 Hg(OH)2 + 2 H+ + Propionate- = Hg(Propionate)+ + 2 H2O - log_k 10.594 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 10.594 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Cu+2 + Propionate- = Cu(Propionate)+ - log_k 2.22 - delta_h 4.1 kJ - -gamma 0 0 - # Id: 2319711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.22 + delta_h 4.1 kJ + -gamma 0 0 + # Id: 2319711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 Propionate- = Cu(Propionate)2 - log_k 3.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319712 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 3.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319712 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ni+2 + Propionate- = Ni(Propionate)+ - log_k 0.908 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 1.00 25.0 + log_k 0.908 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 1.00 25.0 Co+2 + Propionate- = Co(Propionate)+ - log_k 0.671 - delta_h 4.6 kJ - -gamma 0 0 - # Id: 2009711 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 + log_k 0.671 + delta_h 4.6 kJ + -gamma 0 0 + # Id: 2009711 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 Co+2 + 2 Propionate- = Co(Propionate)2 - log_k 0.5565 - delta_h 16 kJ - -gamma 0 0 - # Id: 2009712 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 2.00 25.0 + log_k 0.5565 + delta_h 16 kJ + -gamma 0 0 + # Id: 2009712 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 2.00 25.0 Fe+3 + Propionate- = Fe(Propionate)+2 - log_k 4.012 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 4.012 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Cr(OH)2+ + 2 H+ + Propionate- = Cr(Propionate)+2 + 2 H2O - log_k 15.0773 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 + log_k 15.0773 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 2 H+ + 2 Propionate- = Cr(Propionate)2+ + 2 H2O - log_k 17.9563 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 + log_k 17.9563 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 2 H+ + 3 Propionate- = Cr(Propionate)3 + 2 H2O - log_k 20.8858 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119713 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.50 25.0 + log_k 20.8858 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119713 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.50 25.0 Mg+2 + Propionate- = Mg(Propionate)+ - log_k 0.9689 - delta_h 4.2677 kJ - -gamma 0 0 - # Id: 4609710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9689 + delta_h 4.2677 kJ + -gamma 0 0 + # Id: 4609710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Ca+2 + Propionate- = Ca(Propionate)+ - log_k 0.9289 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1509710 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9289 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509710 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Sr+2 + Propionate- = Sr(Propionate)+ - log_k 0.8589 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009711 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 0.8589 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009711 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Propionate- = Ba(Propionate)+ - log_k 0.7689 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009711 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.7689 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009711 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Ba+2 + 2 Propionate- = Ba(Propionate)2 - log_k 0.9834 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009712 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9834 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009712 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 H+ + Butyrate- = H(Butyrate) - log_k 4.819 - delta_h 2.8 kJ - -gamma 0 0 - # Id: 3309721 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 4.819 + delta_h 2.8 kJ + -gamma 0 0 + # Id: 3309721 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Pb+2 + Butyrate- = Pb(Butyrate)+ - log_k 2.101 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 + log_k 2.101 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 Zn+2 + Butyrate- = Zn(Butyrate)+ - log_k 1.4289 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 1.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Hg(OH)2 + 2 H+ + Butyrate- = Hg(Butyrate)+ + 2 H2O - log_k 10.3529 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 10.3529 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Cu+2 + Butyrate- = Cu(Butyrate)+ - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ni+2 + Butyrate- = Ni(Butyrate)+ - log_k 0.691 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 2.00 25.0 + log_k 0.691 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 2.00 25.0 Co+2 + Butyrate- = Co(Butyrate)+ - log_k 0.591 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.591 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Co+2 + 2 Butyrate- = Co(Butyrate)2 - log_k 0.7765 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009722 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.7765 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009722 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Mg+2 + Butyrate- = Mg(Butyrate)+ - log_k 0.9589 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9589 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Ca+2 + Butyrate- = Ca(Butyrate)+ - log_k 0.9389 - delta_h 3.3472 kJ - -gamma 0 0 - # Id: 1509720 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.9389 + delta_h 3.3472 kJ + -gamma 0 0 + # Id: 1509720 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Sr+2 + Butyrate- = Sr(Butyrate)+ - log_k 0.7889 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009721 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 0.7889 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009721 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Butyrate- = Ba(Butyrate)+ - log_k 0.7389 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009721 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 0.10 25.0 + log_k 0.7389 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009721 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 0.10 25.0 Ba+2 + 2 Butyrate- = Ba(Butyrate)2 - log_k 0.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009722 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 0.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009722 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Isobutyrate- = H(Isobutyrate) - log_k 4.849 - delta_h 3.2217 kJ - -gamma 0 0 - # Id: 3309731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.849 + delta_h 3.2217 kJ + -gamma 0 0 + # Id: 3309731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isobutyrate- = Zn(Isobutyrate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Isobutyrate- = Cu(Isobutyrate)+ - log_k 2.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Isobutyrate- = Cu(Isobutyrate)2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319732 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319732 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Isobutyrate- = Fe(Isobutyrate)+2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819731 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819731 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Isobutyrate- = Ca(Isobutyrate)+ - log_k 0.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509731 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 0.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509731 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Two_picoline = H(Two_picoline)+ - log_k 5.95 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 3309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.95 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 3309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Two_picoline = Cu(Two_picoline)+2 - log_k 1.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Two_picoline = Cu(Two_picoline)2+2 - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Two_picoline = Cu(Two_picoline)+ - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 2 Two_picoline = Cu(Two_picoline)2+ - log_k 7.65 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 3 Two_picoline = Cu(Two_picoline)3+ - log_k 8.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309803 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309803 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Two_picoline = Ag(Two_picoline)+ - log_k 2.32 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 209801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.32 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 209801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Two_picoline = Ag(Two_picoline)2+ - log_k 4.68 - delta_h -42.6768 kJ - -gamma 0 0 - # Id: 209802 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.68 + delta_h -42.6768 kJ + -gamma 0 0 + # Id: 209802 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Two_picoline = Ni(Two_picoline)+2 - log_k 0.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409801 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409801 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Three_picoline = H(Three_picoline)+ - log_k 5.7 - delta_h -23.8488 kJ - -gamma 0 0 - # Id: 3309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.7 + delta_h -23.8488 kJ + -gamma 0 0 + # Id: 3309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Three_picoline = Zn(Three_picoline)+2 - log_k 1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Three_picoline = Zn(Three_picoline)2+2 - log_k 2.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 3 Three_picoline = Zn(Three_picoline)3+2 - log_k 2.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 4 Three_picoline = Zn(Three_picoline)4+2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Three_picoline = Cd(Three_picoline)+2 - log_k 1.42 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609811 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.42 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609811 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Three_picoline = Cd(Three_picoline)2+2 - log_k 2.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609812 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609812 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Three_picoline = Cd(Three_picoline)3+2 - log_k 3.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 4 Three_picoline = Cd(Three_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Three_picoline = Cu(Three_picoline)+ - log_k 5.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 2 Three_picoline = Cu(Three_picoline)2+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 3 Three_picoline = Cu(Three_picoline)3+ - log_k 8.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 4 Three_picoline = Cu(Three_picoline)4+ - log_k 9 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Three_picoline = Cu(Three_picoline)+2 - log_k 2.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Three_picoline = Cu(Three_picoline)2+2 - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 3 Three_picoline = Cu(Three_picoline)3+2 - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 4 Three_picoline = Cu(Three_picoline)4+2 - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Three_picoline = Ag(Three_picoline)+ - log_k 2.2 - delta_h -21.7568 kJ - -gamma 0 0 - # Id: 209811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.2 + delta_h -21.7568 kJ + -gamma 0 0 + # Id: 209811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Three_picoline = Ag(Three_picoline)2+ - log_k 4.46 - delta_h -49.7896 kJ - -gamma 0 0 - # Id: 209812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.46 + delta_h -49.7896 kJ + -gamma 0 0 + # Id: 209812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Three_picoline = Ni(Three_picoline)+2 - log_k 1.87 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409811 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.87 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409811 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Three_picoline = Ni(Three_picoline)2+2 - log_k 3.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409812 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409812 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 3 Three_picoline = Ni(Three_picoline)3+2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409813 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409813 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 4 Three_picoline = Ni(Three_picoline)4+2 - log_k 4.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409814 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409814 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Three_picoline = Co(Three_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009811 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009811 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 2 Three_picoline = Co(Three_picoline)2+2 - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009812 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009812 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 3 Three_picoline = Co(Three_picoline)3+2 - log_k 2.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009813 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009813 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 H+ + Four_picoline = H(Four_picoline)+ - log_k 6.03 - delta_h -25.3132 kJ - -gamma 0 0 - # Id: 3309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.03 + delta_h -25.3132 kJ + -gamma 0 0 + # Id: 3309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Four_picoline = Zn(Four_picoline)+2 - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Four_picoline = Zn(Four_picoline)2+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 3 Four_picoline = Zn(Four_picoline)3+2 - log_k 2.85 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.85 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Four_picoline = Cd(Four_picoline)+2 - log_k 1.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609821 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609821 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 2 Four_picoline = Cd(Four_picoline)2+2 - log_k 2.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609822 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609822 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 3 Four_picoline = Cd(Four_picoline)3+2 - log_k 3.18 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609823 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 3.18 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609823 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + 4 Four_picoline = Cd(Four_picoline)4+2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + Four_picoline = Cu(Four_picoline)+ - log_k 5.65 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.65 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 2 Four_picoline = Cu(Four_picoline)2+ - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 3 Four_picoline = Cu(Four_picoline)3+ - log_k 8.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+ + 4 Four_picoline = Cu(Four_picoline)4+ - log_k 9.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Four_picoline = Cu(Four_picoline)+2 - log_k 2.88 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.88 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Four_picoline = Cu(Four_picoline)2+2 - log_k 5.16 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.16 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 3 Four_picoline = Cu(Four_picoline)3+2 - log_k 6.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 4 Four_picoline = Cu(Four_picoline)4+2 - log_k 8.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 5 Four_picoline = Cu(Four_picoline)5+2 - log_k 8.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319825 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319825 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Four_picoline = Ag(Four_picoline)+ - log_k 2.03 - delta_h -25.5224 kJ - -gamma 0 0 - # Id: 209821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.03 + delta_h -25.5224 kJ + -gamma 0 0 + # Id: 209821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Four_picoline = Ag(Four_picoline)2+ - log_k 4.39 - delta_h -53.5552 kJ - -gamma 0 0 - # Id: 209822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.39 + delta_h -53.5552 kJ + -gamma 0 0 + # Id: 209822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Four_picoline = Ni(Four_picoline)+2 - log_k 2.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409821 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409821 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Four_picoline = Ni(Four_picoline)2+2 - log_k 3.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409822 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409822 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 3 Four_picoline = Ni(Four_picoline)3+2 - log_k 4.34 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409823 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.34 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409823 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 4 Four_picoline = Ni(Four_picoline)4+2 - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409824 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409824 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Four_picoline = Co(Four_picoline)+2 - log_k 1.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009821 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 1.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009821 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 2 Four_picoline = Co(Four_picoline)2+2 - log_k 2.51 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009822 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.51 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009822 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 3 Four_picoline = Co(Four_picoline)3+2 - log_k 2.94 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009823 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.94 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009823 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Co+2 + 4 Four_picoline = Co(Four_picoline)4+2 - log_k 3.17 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009824 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 3.17 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009824 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 H+ + Formate- = H(Formate) - log_k 3.745 - delta_h 0.1674 kJ - -gamma 0 0 - # Id: 3309831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.745 + delta_h 0.1674 kJ + -gamma 0 0 + # Id: 3309831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Formate- = Pb(Formate)+ - log_k 2.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + Formate- = Zn(Formate)+ - log_k 1.44 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.44 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Formate- = Cd(Formate)+ - log_k 1.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Hg(OH)2 + Formate- + 2 H+ = Hg(Formate)+ + 2 H2O - log_k 9.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Formate- = Cu(Formate)+ - log_k 2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Formate- = Ni(Formate)+ - log_k 1.22 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409831 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 1.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409831 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Formate- = Co(Formate)+ - log_k 1.209 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009831 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 30.0 + log_k 1.209 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009831 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 30.0 Co+2 + 2 Formate- = Co(Formate)2 - log_k 1.1365 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009832 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 1.1365 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009832 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Cr+2 + Formate- = Cr(Formate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Formate- = Mg(Formate)+ - log_k 1.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Formate- = Ca(Formate)+ - log_k 1.43 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 1509831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.43 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 1509831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Formate- = Sr(Formate)+ - log_k 1.39 - delta_h 4 kJ - -gamma 0 0 - # Id: 8009831 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.39 + delta_h 4 kJ + -gamma 0 0 + # Id: 8009831 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ba+2 + Formate- = Ba(Formate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009831 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009831 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Isovalerate- = H(Isovalerate) - log_k 4.781 - delta_h 4.5606 kJ - -gamma 0 0 - # Id: 3309841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.781 + delta_h 4.5606 kJ + -gamma 0 0 + # Id: 3309841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Isovalerate- = Zn(Isovalerate)+ - log_k 1.39 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.39 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Isovalerate- = Cu(Isovalerate)+ - log_k 2.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319841 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319841 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Isovalerate- = Ca(Isovalerate)+ - log_k 0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509841 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509841 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Valerate- = H(Valerate) - log_k 4.843 - delta_h 2.887 kJ - -gamma 0 0 - # Id: 3309851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.843 + delta_h 2.887 kJ + -gamma 0 0 + # Id: 3309851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Valerate- = Cu(Valerate)+ - log_k 2.12 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319851 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.12 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319851 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Valerate- = Ca(Valerate)+ - log_k 0.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 0.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ba+2 + Valerate- = Ba(Valerate)+ - log_k -0.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009851 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k -0.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009851 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Acetate- = H(Acetate) - log_k 4.757 - delta_h 0.41 kJ - -gamma 0 0 - # Id: 3309921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 4.757 + delta_h 0.41 kJ + -gamma 0 0 + # Id: 3309921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sn(OH)2 + 2 H+ + Acetate- = Sn(Acetate)+ + 2 H2O - log_k 10.0213 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 + log_k 10.0213 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 Sn(OH)2 + 2 H+ + 2 Acetate- = Sn(Acetate)2 + 2 H2O - log_k 12.32 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 + log_k 12.32 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 Sn(OH)2 + 2 H+ + 3 Acetate- = Sn(Acetate)3- + 2 H2O - log_k 13.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909923 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 3.00 25.0 + log_k 13.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909923 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 3.00 25.0 Pb+2 + Acetate- = Pb(Acetate)+ - log_k 2.68 - delta_h -0.4 kJ - -gamma 0 0 - # Id: 6009921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.68 + delta_h -0.4 kJ + -gamma 0 0 + # Id: 6009921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Pb+2 + 2 Acetate- = Pb(Acetate)2 - log_k 4.08 - delta_h -0.8 kJ - -gamma 0 0 - # Id: 6009922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 4.08 + delta_h -0.8 kJ + -gamma 0 0 + # Id: 6009922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Tl+ + Acetate- = Tl(Acetate) - log_k -0.11 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k -0.11 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Zn+2 + Acetate- = Zn(Acetate)+ - log_k 1.58 - delta_h 8.3 kJ - -gamma 0 0 - # Id: 9509921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.58 + delta_h 8.3 kJ + -gamma 0 0 + # Id: 9509921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Zn+2 + 2 Acetate- = Zn(Acetate)2 - log_k 2.6434 - delta_h 22 kJ - -gamma 0 0 - # Id: 9509922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 2.6434 + delta_h 22 kJ + -gamma 0 0 + # Id: 9509922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Cd+2 + Acetate- = Cd(Acetate)+ - log_k 1.93 - delta_h 9.6 kJ - -gamma 0 0 - # Id: 1609921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.93 + delta_h 9.6 kJ + -gamma 0 0 + # Id: 1609921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cd+2 + 2 Acetate- = Cd(Acetate)2 - log_k 2.86 - delta_h 15 kJ - -gamma 0 0 - # Id: 1609922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.86 + delta_h 15 kJ + -gamma 0 0 + # Id: 1609922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + Acetate- = Hg(Acetate)+ + 2 H2O - log_k 10.494 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 10.494 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Hg(OH)2 + 2 H+ + 2 Acetate- = Hg(Acetate)2 + 2 H2O - log_k 13.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619921 - # log K source: NIST46.4 - # Delta H source: SCD2.62 - #T and ionic strength: 3.00 25.0 + log_k 13.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619921 + # log K source: NIST46.4 + # Delta H source: SCD2.62 + #T and ionic strength: 3.00 25.0 Cu+2 + Acetate- = Cu(Acetate)+ - log_k 2.21 - delta_h 7.1 kJ - -gamma 0 0 - # Id: 2319921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.21 + delta_h 7.1 kJ + -gamma 0 0 + # Id: 2319921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+2 + 2 Acetate- = Cu(Acetate)2 - log_k 3.4 - delta_h 12 kJ - -gamma 0 0 - # Id: 2319922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 3.4 + delta_h 12 kJ + -gamma 0 0 + # Id: 2319922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Cu+2 + 3 Acetate- = Cu(Acetate)3- - log_k 3.9434 - delta_h 6.2 kJ - -gamma 0 0 - # Id: 2319923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 3.9434 + delta_h 6.2 kJ + -gamma 0 0 + # Id: 2319923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Ag+ + Acetate- = Ag(Acetate) - log_k 0.73 - delta_h 3 kJ - -gamma 0 0 - # Id: 209921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.73 + delta_h 3 kJ + -gamma 0 0 + # Id: 209921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ag+ + 2 Acetate- = Ag(Acetate)2- - log_k 0.64 - delta_h 3 kJ - -gamma 0 0 - # Id: 209922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 0.64 + delta_h 3 kJ + -gamma 0 0 + # Id: 209922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ni+2 + Acetate- = Ni(Acetate)+ - log_k 1.37 - delta_h 8.7 kJ - -gamma 0 0 - # Id: 5409921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.37 + delta_h 8.7 kJ + -gamma 0 0 + # Id: 5409921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Ni+2 + 2 Acetate- = Ni(Acetate)2 - log_k 2.1 - delta_h 10 kJ - -gamma 0 0 - # Id: 5409922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.1 + delta_h 10 kJ + -gamma 0 0 + # Id: 5409922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + Acetate- = Co(Acetate)+ - log_k 1.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Co+2 + 2 Acetate- = Co(Acetate)2 - log_k 0.7565 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 2.00 25.0 + log_k 0.7565 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 2.00 25.0 Fe+2 + Acetate- = Fe(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Fe+3 + Acetate- = Fe(Acetate)+2 - log_k 4.0234 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 4.0234 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+3 + 2 Acetate- = Fe(Acetate)2+ - log_k 7.5723 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 7.5723 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+3 + 3 Acetate- = Fe(Acetate)3 - log_k 9.5867 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 9.5867 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Mn+2 + Acetate- = Mn(Acetate)+ - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Cr+2 + Acetate- = Cr(Acetate)+ - log_k 1.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Cr+2 + 2 Acetate- = Cr(Acetate)2 - log_k 2.92 - delta_h 0 kJ - -gamma 0 0 - # Id: 2109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 2.92 + delta_h 0 kJ + -gamma 0 0 + # Id: 2109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Cr(OH)2+ + 2 H+ + Acetate- = Cr(Acetate)+2 + 2 H2O - log_k 15.0073 - delta_h -125.62 kJ - -gamma 0 0 - # Id: 2119921 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 15.0073 + delta_h -125.62 kJ + -gamma 0 0 + # Id: 2119921 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 2 H+ + 2 Acetate- = Cr(Acetate)2+ + 2 H2O - log_k 17.9963 - delta_h -117.62 kJ - -gamma 0 0 - # Id: 2119922 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 17.9963 + delta_h -117.62 kJ + -gamma 0 0 + # Id: 2119922 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Cr(OH)2+ + 2 H+ + 3 Acetate- = Cr(Acetate)3 + 2 H2O - log_k 20.7858 - delta_h -96.62 kJ - -gamma 0 0 - # Id: 2119923 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.50 25.0 + log_k 20.7858 + delta_h -96.62 kJ + -gamma 0 0 + # Id: 2119923 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.50 25.0 Be+2 + Acetate- = Be(Acetate)+ - log_k 2.0489 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 2.0489 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Be+2 + 2 Acetate- = Be(Acetate)2 - log_k 3.0034 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109922 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 3.0034 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109922 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Mg+2 + Acetate- = Mg(Acetate)+ - log_k 1.27 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609920 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.27 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609920 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ca+2 + Acetate- = Ca(Acetate)+ - log_k 1.18 - delta_h 4 kJ - -gamma 0 0 - # Id: 1509920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 1.18 + delta_h 4 kJ + -gamma 0 0 + # Id: 1509920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Sr+2 + Acetate- = Sr(Acetate)+ - log_k 1.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ba+2 + Acetate- = Ba(Acetate)+ - log_k 1.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 1.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Na+ + Acetate- = Na(Acetate) - log_k -0.18 - delta_h 12 kJ - -gamma 0 0 - # Id: 5009920 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k -0.18 + delta_h 12 kJ + -gamma 0 0 + # Id: 5009920 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 K+ + Acetate- = K(Acetate) - log_k -0.1955 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 4109921 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k -0.1955 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4109921 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 H+ + Tartarate-2 = H(Tartarate)- - log_k 4.366 - delta_h -0.7531 kJ - -gamma 0 0 - # Id: 3309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.366 + delta_h -0.7531 kJ + -gamma 0 0 + # Id: 3309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Tartarate-2 = H2(Tartarate) - log_k 7.402 - delta_h -3.6819 kJ - -gamma 0 0 - # Id: 3309932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.402 + delta_h -3.6819 kJ + -gamma 0 0 + # Id: 3309932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sn(OH)2 + 2 H+ + Tartarate-2 = Sn(Tartarate) + 2 H2O - log_k 13.1518 - delta_h 0 kJ - -gamma 0 0 - # Id: 7909931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 13.1518 + delta_h 0 kJ + -gamma 0 0 + # Id: 7909931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Pb+2 + Tartarate-2 = Pb(Tartarate) - log_k 3.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + 2 Tartarate-2 = Al(Tartarate)2- - log_k 9.37 - delta_h 0 kJ - -gamma 0 0 - # Id: 309931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.37 + delta_h 0 kJ + -gamma 0 0 + # Id: 309931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Tartarate-2 = Tl(Tartarate)- - log_k 1.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Tl+ + Tartarate-2 + H+ = TlH(Tartarate) - log_k 4.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Tartarate-2 = Zn(Tartarate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Tartarate-2 = Zn(Tartarate)2-2 - log_k 5.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Tartarate-2 + H+ = ZnH(Tartarate)+ - log_k 5.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509933 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509933 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Tartarate-2 = Cd(Tartarate) - log_k 2.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Tartarate-2 = Cd(Tartarate)2-2 - log_k 4.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Tartarate-2 + 2 H+ = Hg(Tartarate) + 2 H2O - log_k 14 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Tartarate-2 = Cu(Tartarate) - log_k 3.97 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.97 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Tartarate-2 + H+ = CuH(Tartarate)+ - log_k 6.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Tartarate-2 = Ni(Tartarate) - log_k 3.46 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.46 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Tartarate-2 + H+ = NiH(Tartarate)+ - log_k 5.89 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.89 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Tartarate-2 = Co(Tartarate) - log_k 3.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 3.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Co+2 + 2 Tartarate-2 = Co(Tartarate)2-2 - log_k 4 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 4 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Co+2 + H+ + Tartarate-2 = CoH(Tartarate)+ - log_k 5.754 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009933 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 1.00 20.0 + log_k 5.754 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009933 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 1.00 20.0 Fe+2 + Tartarate-2 = Fe(Tartarate) - log_k 3.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Tartarate-2 = Fe(Tartarate)+ - log_k 7.78 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.78 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Tartarate-2 = Mn(Tartarate) - log_k 3.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Tartarate-2 + H+ = MnH(Tartarate)+ - log_k 6 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Tartarate-2 = Mg(Tartarate) - log_k 2.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Tartarate-2 + H+ = MgH(Tartarate)+ - log_k 5.75 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.75 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Tartarate-2 = Be(Tartarate) - log_k 2.768 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 2.768 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Be+2 + 2 Tartarate-2 = Be(Tartarate)2-2 - log_k 4.008 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 4.008 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Ca+2 + Tartarate-2 = Ca(Tartarate) - log_k 2.8 - delta_h -8.368 kJ - -gamma 0 0 - # Id: 1509931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.8 + delta_h -8.368 kJ + -gamma 0 0 + # Id: 1509931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Tartarate-2 + H+ = CaH(Tartarate)+ - log_k 5.86 - delta_h -9.1211 kJ - -gamma 0 0 - # Id: 1509932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.86 + delta_h -9.1211 kJ + -gamma 0 0 + # Id: 1509932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Tartarate-2 = Sr(Tartarate) - log_k 2.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009931 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 20.0 + log_k 2.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009931 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 20.0 Sr+2 + H+ + Tartarate-2 = SrH(Tartarate)+ - log_k 5.8949 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009932 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 5.8949 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009932 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Tartarate-2 = Ba(Tartarate) - log_k 2.54 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.54 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Tartarate-2 + H+ = BaH(Tartarate)+ - log_k 5.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Tartarate-2 = Na(Tartarate)- - log_k 0.9 - delta_h -0.8368 kJ - -gamma 0 0 - # Id: 5009931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.9 + delta_h -0.8368 kJ + -gamma 0 0 + # Id: 5009931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Tartarate-2 + H+ = NaH(Tartarate) - log_k 4.58 - delta_h -2.8451 kJ - -gamma 0 0 - # Id: 5009932 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.58 + delta_h -2.8451 kJ + -gamma 0 0 + # Id: 5009932 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Tartarate-2 = K(Tartarate)- - log_k 0.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 4109931 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4109931 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Glycine- = H(Glycine) - log_k 9.778 - delta_h -44.3504 kJ - -gamma 0 0 - # Id: 3309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.778 + delta_h -44.3504 kJ + -gamma 0 0 + # Id: 3309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Glycine- = H2(Glycine)+ - log_k 12.128 - delta_h -48.4507 kJ - -gamma 0 0 - # Id: 3309942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.128 + delta_h -48.4507 kJ + -gamma 0 0 + # Id: 3309942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Glycine- = Pb(Glycine)+ - log_k 5.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + 2 Glycine- = Pb(Glycine)2 - log_k 8.86 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.86 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Tl+ + Glycine- = Tl(Glycine) - log_k 1.72 - delta_h 0 kJ - -gamma 0 0 - # Id: 8709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.72 + delta_h 0 kJ + -gamma 0 0 + # Id: 8709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Glycine- = Zn(Glycine)+ - log_k 5.38 - delta_h -11.7152 kJ - -gamma 0 0 - # Id: 9509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.38 + delta_h -11.7152 kJ + -gamma 0 0 + # Id: 9509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Glycine- = Zn(Glycine)2 - log_k 9.81 - delta_h -24.2672 kJ - -gamma 0 0 - # Id: 9509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.81 + delta_h -24.2672 kJ + -gamma 0 0 + # Id: 9509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 3 Glycine- = Zn(Glycine)3- - log_k 12.3 - delta_h -39.748 kJ - -gamma 0 0 - # Id: 9509943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 12.3 + delta_h -39.748 kJ + -gamma 0 0 + # Id: 9509943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Glycine- = Cd(Glycine)+ - log_k 4.69 - delta_h -8.7864 kJ - -gamma 0 0 - # Id: 1609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.69 + delta_h -8.7864 kJ + -gamma 0 0 + # Id: 1609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Glycine- = Cd(Glycine)2 - log_k 8.4 - delta_h -22.5936 kJ - -gamma 0 0 - # Id: 1609942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.4 + delta_h -22.5936 kJ + -gamma 0 0 + # Id: 1609942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 3 Glycine- = Cd(Glycine)3- - log_k 10.7 - delta_h -35.9824 kJ - -gamma 0 0 - # Id: 1609943 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.7 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1609943 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Glycine- + 2 H+ = Hg(Glycine)+ + 2 H2O - log_k 17 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 17 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Hg(OH)2 + 2 Glycine- + 2 H+ = Hg(Glycine)2 + 2 H2O - log_k 25.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 25.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+ + 2 Glycine- = Cu(Glycine)2- - log_k 10.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2309941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2309941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Glycine- = Cu(Glycine)+ - log_k 8.57 - delta_h -25.104 kJ - -gamma 0 0 - # Id: 2319941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.57 + delta_h -25.104 kJ + -gamma 0 0 + # Id: 2319941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Glycine- = Cu(Glycine)2 - log_k 15.7 - delta_h -54.8104 kJ - -gamma 0 0 - # Id: 2319942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.7 + delta_h -54.8104 kJ + -gamma 0 0 + # Id: 2319942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Glycine- = Ag(Glycine) - log_k 3.51 - delta_h -19.2464 kJ - -gamma 0 0 - # Id: 209941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.51 + delta_h -19.2464 kJ + -gamma 0 0 + # Id: 209941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Glycine- = Ag(Glycine)2- - log_k 6.89 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 209942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.89 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 209942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Glycine- = Ni(Glycine)+ - log_k 6.15 - delta_h -18.828 kJ - -gamma 0 0 - # Id: 5409941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.15 + delta_h -18.828 kJ + -gamma 0 0 + # Id: 5409941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Glycine- = Ni(Glycine)2 - log_k 11.12 - delta_h -38.0744 kJ - -gamma 0 0 - # Id: 5409942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.12 + delta_h -38.0744 kJ + -gamma 0 0 + # Id: 5409942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 3 Glycine- = Ni(Glycine)3- - log_k 14.63 - delta_h -62.3416 kJ - -gamma 0 0 - # Id: 5409943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 14.63 + delta_h -62.3416 kJ + -gamma 0 0 + # Id: 5409943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Glycine- = Co(Glycine)+ - log_k 5.07 - delta_h -12 kJ - -gamma 0 0 - # Id: 2009941 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 5.07 + delta_h -12 kJ + -gamma 0 0 + # Id: 2009941 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + 2 Glycine- = Co(Glycine)2 - log_k 9.07 - delta_h -26 kJ - -gamma 0 0 - # Id: 2009942 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 9.07 + delta_h -26 kJ + -gamma 0 0 + # Id: 2009942 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + 3 Glycine- = Co(Glycine)3- - log_k 11.6 - delta_h -41 kJ - -gamma 0 0 - # Id: 2009943 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 11.6 + delta_h -41 kJ + -gamma 0 0 + # Id: 2009943 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + Glycine- + H2O = CoOH(Glycine) + H+ - log_k -5.02 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009944 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k -5.02 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009944 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Fe+2 + Glycine- = Fe(Glycine)+ - log_k 4.31 - delta_h -15.0624 kJ - -gamma 0 0 - # Id: 2809941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.31 + delta_h -15.0624 kJ + -gamma 0 0 + # Id: 2809941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 2 Glycine- = Fe(Glycine)2 - log_k 8.29 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.29 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Glycine- = Fe(Glycine)+2 - log_k 9.38 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.38 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Glycine- + H+ = FeH(Glycine)+3 - log_k 11.55 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.55 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Glycine- = Mn(Glycine)+ - log_k 3.19 - delta_h -1.2552 kJ - -gamma 0 0 - # Id: 4709941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.19 + delta_h -1.2552 kJ + -gamma 0 0 + # Id: 4709941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + 2 Glycine- = Mn(Glycine)2 - log_k 5.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Glycine- + 2 H+ = Cr(Glycine)+2 + 2 H2O - log_k 18.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119941 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 18.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119941 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 2 Glycine- + 2 H+ = Cr(Glycine)2+ + 2 H2O - log_k 25.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119942 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 25.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119942 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 3 Glycine- + 2 H+ = Cr(Glycine)3 + 2 H2O - log_k 31.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119943 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 31.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119943 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Glycine- = Mg(Glycine)+ - log_k 2.08 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 4609941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.08 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 4609941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glycine- = Ca(Glycine)+ - log_k 1.39 - delta_h -4.184 kJ - -gamma 0 0 - # Id: 1509941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 1.39 + delta_h -4.184 kJ + -gamma 0 0 + # Id: 1509941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glycine- + H+ = CaH(Glycine)+2 - log_k 10.1 - delta_h -35.9824 kJ - -gamma 0 0 - # Id: 1509942 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.1 + delta_h -35.9824 kJ + -gamma 0 0 + # Id: 1509942 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Glycine- = Sr(Glycine)+ - log_k 0.91 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009941 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.00 25.0 + log_k 0.91 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009941 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.00 25.0 Ba+2 + Glycine- = Ba(Glycine)+ - log_k 0.77 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009941 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.77 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009941 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Salicylate-2 = H(Salicylate)- - log_k 13.7 - delta_h -35.7732 kJ - -gamma 0 0 - # Id: 3309951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.7 + delta_h -35.7732 kJ + -gamma 0 0 + # Id: 3309951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Salicylate-2 = H2(Salicylate) - log_k 16.8 - delta_h -38.7857 kJ - -gamma 0 0 - # Id: 3309952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.8 + delta_h -38.7857 kJ + -gamma 0 0 + # Id: 3309952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Salicylate-2 = Zn(Salicylate) - log_k 7.71 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.71 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + Salicylate-2 + H+ = ZnH(Salicylate)+ - log_k 15.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Salicylate-2 = Cd(Salicylate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Salicylate-2 + H+ = CdH(Salicylate)+ - log_k 16 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Salicylate-2 = Cu(Salicylate) - log_k 11.3 - delta_h -17.9912 kJ - -gamma 0 0 - # Id: 2319951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.3 + delta_h -17.9912 kJ + -gamma 0 0 + # Id: 2319951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Salicylate-2 = Cu(Salicylate)2-2 - log_k 19.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 19.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Salicylate-2 + H+ = CuH(Salicylate)+ - log_k 14.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2319953 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2319953 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Salicylate-2 = Ni(Salicylate) - log_k 8.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Salicylate-2 = Ni(Salicylate)2-2 - log_k 12.64 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 12.64 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Co+2 + Salicylate-2 = Co(Salicylate) - log_k 7.4289 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009951 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 7.4289 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009951 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Co+2 + 2 Salicylate-2 = Co(Salicylate)2-2 - log_k 11.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 20.0 + log_k 11.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 20.0 Fe+2 + Salicylate-2 = Fe(Salicylate) - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+2 + 2 Salicylate-2 = Fe(Salicylate)2-2 - log_k 11.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2809952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2809952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + Salicylate-2 = Fe(Salicylate)+ - log_k 17.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 17.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Fe+3 + 2 Salicylate-2 = Fe(Salicylate)2- - log_k 29.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2819952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 29.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2819952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + Salicylate-2 = Mn(Salicylate) - log_k 6.5 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.5 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mn+2 + 2 Salicylate-2 = Mn(Salicylate)2-2 - log_k 10.1 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.1 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Be+2 + Salicylate-2 = Be(Salicylate) - log_k 13.3889 - delta_h -31.7732 kJ - -gamma 0 0 - # Id: 1109951 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.10 25.0 + log_k 13.3889 + delta_h -31.7732 kJ + -gamma 0 0 + # Id: 1109951 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.10 25.0 Be+2 + 2 Salicylate-2 = Be(Salicylate)2-2 - log_k 23.25 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109952 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 23.25 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109952 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Mg+2 + Salicylate-2 = Mg(Salicylate) - log_k 5.76 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.76 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Mg+2 + Salicylate-2 + H+ = MgH(Salicylate)+ - log_k 15.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609952 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 15.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609952 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ca+2 + Salicylate-2 = Ca(Salicylate) - log_k 4.05 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509951 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.05 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509951 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Salicylate-2 + H+ = CaH(Salicylate)+ - log_k 14.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509952 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509952 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Salicylate-2 + H+ = BaH(Salicylate)+ - log_k 13.9 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009951 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 13.9 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009951 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: H+ + Glutamate-2 = H(Glutamate)- - log_k 9.96 - delta_h -41.0032 kJ - -gamma 0 0 - # Id: 3309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.96 + delta_h -41.0032 kJ + -gamma 0 0 + # Id: 3309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Glutamate-2 = H2(Glutamate) - log_k 14.26 - delta_h -43.5136 kJ - -gamma 0 0 - # Id: 3309962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 14.26 + delta_h -43.5136 kJ + -gamma 0 0 + # Id: 3309962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 3 H+ + Glutamate-2 = H3(Glutamate)+ - log_k 16.42 - delta_h -46.8608 kJ - -gamma 0 0 - # Id: 3309963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 16.42 + delta_h -46.8608 kJ + -gamma 0 0 + # Id: 3309963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Glutamate-2 = Pb(Glutamate) - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + 2 Glutamate-2 = Pb(Glutamate)2-2 - log_k 8.61 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.61 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + Glutamate-2 + H+ = PbH(Glutamate)+ - log_k 14.08 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 14.08 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Al+3 + Glutamate-2 + H+ = AlH(Glutamate)+2 - log_k 13.07 - delta_h 0 kJ - -gamma 0 0 - # Id: 309961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.07 + delta_h 0 kJ + -gamma 0 0 + # Id: 309961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Glutamate-2 = Zn(Glutamate) - log_k 6.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 6.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 2 Glutamate-2 = Zn(Glutamate)2-2 - log_k 9.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Zn+2 + 3 Glutamate-2 = Zn(Glutamate)3-4 - log_k 9.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 9.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cd+2 + Glutamate-2 = Cd(Glutamate) - log_k 4.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Glutamate-2 = Cd(Glutamate)2-2 - log_k 7.59 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.59 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Hg(OH)2 + Glutamate-2 + 2 H+ = Hg(Glutamate) + 2 H2O - log_k 19.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 19.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Hg(OH)2 + 2 Glutamate-2 + 2 H+ = Hg(Glutamate)2-2 + 2 H2O - log_k 26.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 3619962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 26.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 3619962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cu+2 + Glutamate-2 = Cu(Glutamate) - log_k 9.17 - delta_h -20.92 kJ - -gamma 0 0 - # Id: 2319961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 9.17 + delta_h -20.92 kJ + -gamma 0 0 + # Id: 2319961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Glutamate-2 = Cu(Glutamate)2-2 - log_k 15.78 - delta_h -48.116 kJ - -gamma 0 0 - # Id: 2319962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 15.78 + delta_h -48.116 kJ + -gamma 0 0 + # Id: 2319962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Glutamate-2 + H+ = CuH(Glutamate)+ - log_k 13.3 - delta_h -28.0328 kJ - -gamma 0 0 - # Id: 2319963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 13.3 + delta_h -28.0328 kJ + -gamma 0 0 + # Id: 2319963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + Glutamate-2 = Ag(Glutamate)- - log_k 4.22 - delta_h 0 kJ - -gamma 0 0 - # Id: 209961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.22 + delta_h 0 kJ + -gamma 0 0 + # Id: 209961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ag+ + 2 Glutamate-2 = Ag(Glutamate)2-3 - log_k 7.36 - delta_h 0 kJ - -gamma 0 0 - # Id: 209962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 7.36 + delta_h 0 kJ + -gamma 0 0 + # Id: 209962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: 2 Ag+ + Glutamate-2 = Ag2(Glutamate) - log_k 3.4 - delta_h 0 kJ - -gamma 0 0 - # Id: 209963 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.4 + delta_h 0 kJ + -gamma 0 0 + # Id: 209963 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Glutamate-2 = Ni(Glutamate) - log_k 6.47 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.47 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + 2 Glutamate-2 = Ni(Glutamate)2-2 - log_k 10.7 - delta_h -30.9616 kJ - -gamma 0 0 - # Id: 5409962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 10.7 + delta_h -30.9616 kJ + -gamma 0 0 + # Id: 5409962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Glutamate-2 = Co(Glutamate) - log_k 5.4178 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 5.4178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Co+2 + 2 Glutamate-2 = Co(Glutamate)2-2 - log_k 8.7178 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009962 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 8.7178 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009962 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Mn+2 + Glutamate-2 = Mn(Glutamate) - log_k 4.95 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.95 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mn+2 + 2 Glutamate-2 = Mn(Glutamate)2-2 - log_k 8.48 - delta_h 0 kJ - -gamma 0 0 - # Id: 4709962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 8.48 + delta_h 0 kJ + -gamma 0 0 + # Id: 4709962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + Glutamate-2 + 2 H+ = Cr(Glutamate)+ + 2 H2O - log_k 22.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119961 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 22.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119961 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 2 Glutamate-2 + 2 H+ = Cr(Glutamate)2- + 2 H2O - log_k 30.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119962 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 30.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119962 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + Glutamate-2 + 3 H+ = CrH(Glutamate)+2 + 2 H2O - log_k 25.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119963 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 25.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119963 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Mg+2 + Glutamate-2 = Mg(Glutamate) - log_k 2.8 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.8 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glutamate-2 = Ca(Glutamate) - log_k 2.06 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.06 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Glutamate-2 + H+ = CaH(Glutamate)+ - log_k 11.13 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509962 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 11.13 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509962 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Sr+2 + Glutamate-2 = Sr(Glutamate) - log_k 2.2278 - delta_h 0 kJ - -gamma 0 0 - # Id: 8009961 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 2.2278 + delta_h 0 kJ + -gamma 0 0 + # Id: 8009961 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Ba+2 + Glutamate-2 = Ba(Glutamate) - log_k 2.14 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009961 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.14 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009961 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: H+ + Phthalate-2 = H(Phthalate)- - log_k 5.408 - delta_h 2.1757 kJ - -gamma 0 0 - # Id: 3309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.408 + delta_h 2.1757 kJ + -gamma 0 0 + # Id: 3309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: 2 H+ + Phthalate-2 = H2(Phthalate) - log_k 8.358 - delta_h 4.8534 kJ - -gamma 0 0 - # Id: 3309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 8.358 + delta_h 4.8534 kJ + -gamma 0 0 + # Id: 3309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Phthalate-2 = Pb(Phthalate) - log_k 4.26 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 4.26 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Pb+2 + 2 Phthalate-2 = Pb(Phthalate)2-2 - log_k 4.83 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.83 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Pb+2 + Phthalate-2 + H+ = PbH(Phthalate)+ - log_k 6.98 - delta_h 0 kJ - -gamma 0 0 - # Id: 6009973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.98 + delta_h 0 kJ + -gamma 0 0 + # Id: 6009973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + Phthalate-2 = Al(Phthalate)+ - log_k 4.56 - delta_h 0 kJ - -gamma 0 0 - # Id: 309971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.56 + delta_h 0 kJ + -gamma 0 0 + # Id: 309971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Al+3 + 2 Phthalate-2 = Al(Phthalate)2- - log_k 7.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 309972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 309972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + Phthalate-2 = Zn(Phthalate) - log_k 2.91 - delta_h 13.3888 kJ - -gamma 0 0 - # Id: 9509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.91 + delta_h 13.3888 kJ + -gamma 0 0 + # Id: 9509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Zn+2 + 2 Phthalate-2 = Zn(Phthalate)2-2 - log_k 4.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 9509972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 9509972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Phthalate-2 = Cd(Phthalate) - log_k 3.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + Phthalate-2 + H+ = CdH(Phthalate)+ - log_k 6.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609973 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609973 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cd+2 + 2 Phthalate-2 = Cd(Phthalate)2-2 - log_k 3.7 - delta_h 0 kJ - -gamma 0 0 - # Id: 1609972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 3.7 + delta_h 0 kJ + -gamma 0 0 + # Id: 1609972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Phthalate-2 = Cu(Phthalate) - log_k 4.02 - delta_h 8.368 kJ - -gamma 0 0 - # Id: 2319971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 4.02 + delta_h 8.368 kJ + -gamma 0 0 + # Id: 2319971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + Phthalate-2 + H+ = CuH(Phthalate)+ - log_k 7.1 - delta_h 3.8493 kJ - -gamma 0 0 - # Id: 2319970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 7.1 + delta_h 3.8493 kJ + -gamma 0 0 + # Id: 2319970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cu+2 + 2 Phthalate-2 = Cu(Phthalate)2-2 - log_k 5.3 - delta_h 15.8992 kJ - -gamma 0 0 - # Id: 2319972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 5.3 + delta_h 15.8992 kJ + -gamma 0 0 + # Id: 2319972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Phthalate-2 = Ni(Phthalate) - log_k 2.95 - delta_h 7.5312 kJ - -gamma 0 0 - # Id: 5409971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.95 + delta_h 7.5312 kJ + -gamma 0 0 + # Id: 5409971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ni+2 + Phthalate-2 + H+ = NiH(Phthalate)+ - log_k 6.6 - delta_h 0 kJ - -gamma 0 0 - # Id: 5409972 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.6 + delta_h 0 kJ + -gamma 0 0 + # Id: 5409972 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Co+2 + Phthalate-2 = Co(Phthalate) - log_k 2.83 - delta_h 7.9 kJ - -gamma 0 0 - # Id: 2009971 - # log K source: NIST46.4 - # Delta H source: NIST46.4 - #T and ionic strength: 0.00 25.0 + log_k 2.83 + delta_h 7.9 kJ + -gamma 0 0 + # Id: 2009971 + # log K source: NIST46.4 + # Delta H source: NIST46.4 + #T and ionic strength: 0.00 25.0 Co+2 + H+ + Phthalate-2 = CoH(Phthalate)+ - log_k 7.227 - delta_h 0 kJ - -gamma 0 0 - # Id: 2009972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.50 25.0 + log_k 7.227 + delta_h 0 kJ + -gamma 0 0 + # Id: 2009972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.50 25.0 Mn+2 + Phthalate-2 = Mn(Phthalate) - log_k 2.74 - delta_h 10.0416 kJ - -gamma 0 0 - # Id: 4709971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.74 + delta_h 10.0416 kJ + -gamma 0 0 + # Id: 4709971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Cr(OH)2+ + Phthalate-2 + 2 H+ = Cr(Phthalate)+ + 2 H2O - log_k 16.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 16.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 2 Phthalate-2 + 2 H+ = Cr(Phthalate)2- + 2 H2O - log_k 21.2 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119972 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 21.2 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119972 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Cr(OH)2+ + 3 Phthalate-2 + 2 H+ = Cr(Phthalate)3-3 + 2 H2O - log_k 23.3 - delta_h 0 kJ - -gamma 0 0 - # Id: 2119973 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 23.3 + delta_h 0 kJ + -gamma 0 0 + # Id: 2119973 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Be+2 + Phthalate-2 = Be(Phthalate) - log_k 4.8278 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109971 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 4.8278 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109971 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Be+2 + 2 Phthalate-2 = Be(Phthalate)2-2 - log_k 6.5478 - delta_h 0 kJ - -gamma 0 0 - # Id: 1109972 - # log K source: NIST46.4 - # Delta H source: NIST46.2 - #T and ionic strength: 0.10 25.0 + log_k 6.5478 + delta_h 0 kJ + -gamma 0 0 + # Id: 1109972 + # log K source: NIST46.4 + # Delta H source: NIST46.2 + #T and ionic strength: 0.10 25.0 Mg+2 + Phthalate-2 = Mg(Phthalate) - log_k 2.49 - delta_h 0 kJ - -gamma 0 0 - # Id: 4609971 - # log K source: SCD2.62 - # Delta H source: SCD2.62 - #T and ionic strength: + log_k 2.49 + delta_h 0 kJ + -gamma 0 0 + # Id: 4609971 + # log K source: SCD2.62 + # Delta H source: SCD2.62 + #T and ionic strength: Ca+2 + Phthalate-2 = Ca(Phthalate) - log_k 2.45 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.45 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ca+2 + Phthalate-2 + H+ = CaH(Phthalate)+ - log_k 6.43 - delta_h 0 kJ - -gamma 0 0 - # Id: 1509971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 6.43 + delta_h 0 kJ + -gamma 0 0 + # Id: 1509971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Ba+2 + Phthalate-2 = Ba(Phthalate) - log_k 2.33 - delta_h 0 kJ - -gamma 0 0 - # Id: 1009971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 2.33 + delta_h 0 kJ + -gamma 0 0 + # Id: 1009971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: Na+ + Phthalate-2 = Na(Phthalate)- - log_k 0.8 - delta_h 4.184 kJ - -gamma 0 0 - # Id: 5009970 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.8 + delta_h 4.184 kJ + -gamma 0 0 + # Id: 5009970 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: K+ + Phthalate-2 = K(Phthalate)- - log_k 0.7 - delta_h 3.7656 kJ - -gamma 0 0 - # Id: 4109971 - # log K source: NIST46.2 - # Delta H source: NIST46.2 - #T and ionic strength: + log_k 0.7 + delta_h 3.7656 kJ + -gamma 0 0 + # Id: 4109971 + # log K source: NIST46.2 + # Delta H source: NIST46.2 + #T and ionic strength: PHASES Sulfur - S + H+ + 2 e- = HS- - log_k -2.1449 - delta_h -16.3 kJ + S + H+ + 2 e- = HS- + log_k -2.1449 + delta_h -16.3 kJ Semetal(hex - Se + H+ + 2 e- = HSe- - log_k -7.7084 - delta_h 15.9 kJ + Se + H+ + 2 e- = HSe- + log_k -7.7084 + delta_h 15.9 kJ Semetal(am) - Se + H+ + 2 e- = HSe- - log_k -7.1099 - delta_h 10.8784 kJ + Se + H+ + 2 e- = HSe- + log_k -7.1099 + delta_h 10.8784 kJ Sbmetal - Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e- - log_k -11.6889 - delta_h 83.89 kJ + Sb + 3 H2O = Sb(OH)3 + 3 H+ + 3 e- + log_k -11.6889 + delta_h 83.89 kJ Snmetal(wht) - Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e- - log_k -2.3266 - delta_h -0 kJ + Sn + 2 H2O = Sn(OH)2 + 2 H+ + 2 e- + log_k -2.3266 + delta_h -0 kJ Pbmetal - Pb = Pb+2 + 2 e- - log_k 4.2462 - delta_h 0.92 kJ + Pb = Pb+2 + 2 e- + log_k 4.2462 + delta_h 0.92 kJ Tlmetal - Tl = Tl+ + e- - log_k 5.6762 - delta_h 5.36 kJ + Tl = Tl+ + e- + log_k 5.6762 + delta_h 5.36 kJ Znmetal - Zn = Zn+2 + 2 e- - log_k 25.7886 - delta_h -153.39 kJ + Zn = Zn+2 + 2 e- + log_k 25.7886 + delta_h -153.39 kJ Cdmetal(alpha) - Cd = Cd+2 + 2 e- - log_k 13.5147 - delta_h -75.33 kJ + Cd = Cd+2 + 2 e- + log_k 13.5147 + delta_h -75.33 kJ Cdmetal(gamma) - Cd = Cd+2 + 2 e- - log_k 13.618 - delta_h -75.92 kJ + Cd = Cd+2 + 2 e- + log_k 13.618 + delta_h -75.92 kJ Hgmetal(l) - Hg = 0.5 Hg2+2 + e- - log_k -13.4517 - delta_h 83.435 kJ + Hg = 0.5 Hg2+2 + e- + log_k -13.4517 + delta_h 83.435 kJ Cumetal - Cu = Cu+ + e- - log_k -8.756 - delta_h 71.67 kJ + Cu = Cu+ + e- + log_k -8.756 + delta_h 71.67 kJ Agmetal - Ag = Ag+ + e- - log_k -13.5065 - delta_h 105.79 kJ + Ag = Ag+ + e- + log_k -13.5065 + delta_h 105.79 kJ Crmetal - Cr = Cr+2 + 2 e- - log_k 30.4831 - delta_h -172 kJ + Cr = Cr+2 + 2 e- + log_k 30.4831 + delta_h -172 kJ Vmetal - V = V+3 + 3 e- - log_k 44.0253 - delta_h -259 kJ + V = V+3 + 3 e- + log_k 44.0253 + delta_h -259 kJ Stibnite - Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- - log_k -50.46 - delta_h 293.78 kJ + Sb2S3 + 6 H2O = 2 Sb(OH)3 + 3 H+ + 3 HS- + log_k -50.46 + delta_h 293.78 kJ Orpiment - As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ - log_k -61.0663 - delta_h 350.68 kJ + As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ + log_k -61.0663 + delta_h 350.68 kJ Realgar - AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- - log_k -19.747 - delta_h 127.8 kJ + AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- + log_k -19.747 + delta_h 127.8 kJ SnS - SnS + 2 H2O = Sn(OH)2 + H+ + HS- - log_k -19.114 - delta_h -0 kJ + SnS + 2 H2O = Sn(OH)2 + H+ + HS- + log_k -19.114 + delta_h -0 kJ SnS2 - SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS- - log_k -57.4538 - delta_h -0 kJ + SnS2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HS- + log_k -57.4538 + delta_h -0 kJ Galena - PbS + H+ = Pb+2 + HS- - log_k -13.97 - delta_h 80 kJ + PbS + H+ = Pb+2 + HS- + log_k -13.97 + delta_h 80 kJ Tl2S - Tl2S + H+ = 2 Tl+ + HS- - log_k -7.19 - delta_h 91.52 kJ + Tl2S + H+ = 2 Tl+ + HS- + log_k -7.19 + delta_h 91.52 kJ ZnS(am) - ZnS + H+ = Zn+2 + HS- - log_k -9.052 - delta_h 15.3553 kJ + ZnS + H+ = Zn+2 + HS- + log_k -9.052 + delta_h 15.3553 kJ Sphalerite - ZnS + H+ = Zn+2 + HS- - log_k -11.45 - delta_h 30 kJ + ZnS + H+ = Zn+2 + HS- + log_k -11.45 + delta_h 30 kJ Wurtzite - ZnS + H+ = Zn+2 + HS- - log_k -8.95 - delta_h 21.171 kJ + ZnS + H+ = Zn+2 + HS- + log_k -8.95 + delta_h 21.171 kJ Greenockite - CdS + H+ = Cd+2 + HS- - log_k -14.36 - delta_h 55 kJ + CdS + H+ = Cd+2 + HS- + log_k -14.36 + delta_h 55 kJ Hg2S - Hg2S + H+ = Hg2+2 + HS- - log_k -11.6765 - delta_h 69.7473 kJ + Hg2S + H+ = Hg2+2 + HS- + log_k -11.6765 + delta_h 69.7473 kJ Cinnabar - HgS + 2 H2O = Hg(OH)2 + H+ + HS- - log_k -45.694 - delta_h 253.76 kJ + HgS + 2 H2O = Hg(OH)2 + H+ + HS- + log_k -45.694 + delta_h 253.76 kJ Metacinnabar - HgS + 2 H2O = Hg(OH)2 + H+ + HS- - log_k -45.094 - delta_h 253.72 kJ + HgS + 2 H2O = Hg(OH)2 + H+ + HS- + log_k -45.094 + delta_h 253.72 kJ Chalcocite - Cu2S + H+ = 2 Cu+ + HS- - log_k -34.92 - delta_h 168 kJ + Cu2S + H+ = 2 Cu+ + HS- + log_k -34.92 + delta_h 168 kJ Djurleite - Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- - log_k -33.92 - delta_h 200.334 kJ + Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- + log_k -33.92 + delta_h 200.334 kJ Anilite - Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- - log_k -31.878 - delta_h 182.15 kJ + Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- + log_k -31.878 + delta_h 182.15 kJ BlaubleiII - Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- - log_k -27.279 - delta_h -0 kJ + Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- + log_k -27.279 + delta_h -0 kJ BlaubleiI - Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- - log_k -24.162 - delta_h -0 kJ + Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- + log_k -24.162 + delta_h -0 kJ Covellite - CuS + H+ = Cu+2 + HS- - log_k -22.3 - delta_h 97 kJ + CuS + H+ = Cu+2 + HS- + log_k -22.3 + delta_h 97 kJ Chalcopyrite - CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- - log_k -35.27 - delta_h 148.448 kJ + CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- + log_k -35.27 + delta_h 148.448 kJ Acanthite - Ag2S + H+ = 2 Ag+ + HS- - log_k -36.22 - delta_h 227 kJ + Ag2S + H+ = 2 Ag+ + HS- + log_k -36.22 + delta_h 227 kJ NiS(alpha) - NiS + H+ = Ni+2 + HS- - log_k -5.6 - delta_h -0 kJ + NiS + H+ = Ni+2 + HS- + log_k -5.6 + delta_h -0 kJ NiS(beta) - NiS + H+ = Ni+2 + HS- - log_k -11.1 - delta_h -0 kJ + NiS + H+ = Ni+2 + HS- + log_k -11.1 + delta_h -0 kJ NiS(gamma) - NiS + H+ = Ni+2 + HS- - log_k -12.8 - delta_h -0 kJ + NiS + H+ = Ni+2 + HS- + log_k -12.8 + delta_h -0 kJ CoS(alpha) - CoS + H+ = Co+2 + HS- - log_k -7.44 - delta_h -0 kJ + CoS + H+ = Co+2 + HS- + log_k -7.44 + delta_h -0 kJ CoS(beta) - CoS + H+ = Co+2 + HS- - log_k -11.07 - delta_h -0 kJ + CoS + H+ = Co+2 + HS- + log_k -11.07 + delta_h -0 kJ FeS(ppt) - FeS + H+ = Fe+2 + HS- - log_k -2.95 - delta_h -11 kJ + FeS + H+ = Fe+2 + HS- + log_k -2.95 + delta_h -11 kJ Greigite - Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- - log_k -45.035 - delta_h -0 kJ + Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- + log_k -45.035 + delta_h -0 kJ Mackinawite - FeS + H+ = Fe+2 + HS- - log_k -3.6 - delta_h -0 kJ + FeS + H+ = Fe+2 + HS- + log_k -3.6 + delta_h -0 kJ Pyrite - FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- - log_k -18.5082 - delta_h 49.844 kJ + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + log_k -18.5082 + delta_h 49.844 kJ MnS(grn) - MnS + H+ = Mn+2 + HS- - log_k 0.17 - delta_h -32 kJ + MnS + H+ = Mn+2 + HS- + log_k 0.17 + delta_h -32 kJ MnS(pnk) - MnS + H+ = Mn+2 + HS- - log_k 3.34 - delta_h -0 kJ + MnS + H+ = Mn+2 + HS- + log_k 3.34 + delta_h -0 kJ MoS2 - MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e- - log_k -70.2596 - delta_h 389.02 kJ + MoS2 + 4 H2O = MoO4-2 + 6 H+ + 2 HS- + 2 e- + log_k -70.2596 + delta_h 389.02 kJ BeS - BeS + H+ = Be+2 + HS- - log_k 19.38 - delta_h -0 kJ + BeS + H+ = Be+2 + HS- + log_k 19.38 + delta_h -0 kJ BaS - BaS + H+ = Ba+2 + HS- - log_k 16.18 - delta_h -0 kJ + BaS + H+ = Ba+2 + HS- + log_k 16.18 + delta_h -0 kJ Hg2(Cyanide)2 - Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide- - log_k -39.3 - delta_h -0 kJ + Hg2(Cyanide)2 = Hg2+2 + 2 Cyanide- + log_k -39.3 + delta_h -0 kJ CuCyanide - CuCyanide = Cu+ + Cyanide- - log_k -19.5 - delta_h -19 kJ + CuCyanide = Cu+ + Cyanide- + log_k -19.5 + delta_h -19 kJ AgCyanide - AgCyanide = Ag+ + Cyanide- - log_k -15.74 - delta_h 110.395 kJ + AgCyanide = Ag+ + Cyanide- + log_k -15.74 + delta_h 110.395 kJ Ag2(Cyanide)2 - Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide- - log_k -11.3289 - delta_h -0 kJ + Ag2(Cyanide)2 = 2 Ag+ + 2 Cyanide- + log_k -11.3289 + delta_h -0 kJ NaCyanide(cubic) - NaCyanide = Cyanide- + Na+ - log_k 1.6012 - delta_h 0.969 kJ + NaCyanide = Cyanide- + Na+ + log_k 1.6012 + delta_h 0.969 kJ KCyanide(cubic) - KCyanide = Cyanide- + K+ - log_k 1.4188 - delta_h 11.93 kJ + KCyanide = Cyanide- + K+ + log_k 1.4188 + delta_h 11.93 kJ Pb2Fe(Cyanide)6 - Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide- - log_k -53.42 - delta_h -0 kJ + Pb2Fe(Cyanide)6 = 2 Pb+2 + Fe+2 + 6 Cyanide- + log_k -53.42 + delta_h -0 kJ Zn2Fe(Cyanide)6 - Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide- - log_k -51.08 - delta_h -0 kJ + Zn2Fe(Cyanide)6 = 2 Zn+2 + Fe+2 + 6 Cyanide- + log_k -51.08 + delta_h -0 kJ Cd2Fe(Cyanide)6 - Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide- - log_k -52.78 - delta_h -0 kJ + Cd2Fe(Cyanide)6 = 2 Cd+2 + Fe+2 + 6 Cyanide- + log_k -52.78 + delta_h -0 kJ Ag4Fe(Cyanide)6 - Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide- - log_k -79.47 - delta_h -0 kJ + Ag4Fe(Cyanide)6 = 4 Ag+ + Fe+2 + 6 Cyanide- + log_k -79.47 + delta_h -0 kJ Ag3Fe(Cyanide)6 - Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide- - log_k -72.7867 - delta_h -0 kJ + Ag3Fe(Cyanide)6 = 3 Ag+ + Fe+3 + 6 Cyanide- + log_k -72.7867 + delta_h -0 kJ Mn3(Fe(Cyanide)6)2 - Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide- - log_k -105.4 - delta_h -0 kJ + Mn3(Fe(Cyanide)6)2 = 3 Mn+2 + 2 Fe+3 + 12 Cyanide- + log_k -105.4 + delta_h -0 kJ Sb2Se3 - Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+ - log_k -67.7571 - delta_h 343.046 kJ + Sb2Se3 + 6 H2O = 2 Sb(OH)3 + 3 HSe- + 3 H+ + log_k -67.7571 + delta_h 343.046 kJ SnSe - SnSe + 2 H2O = Sn(OH)2 + H+ + HSe- - log_k -30.494 - delta_h -0 kJ + SnSe + 2 H2O = Sn(OH)2 + H+ + HSe- + log_k -30.494 + delta_h -0 kJ SnSe2 - SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe- - log_k -65.1189 - delta_h -0 kJ + SnSe2 + 6 H2O = Sn(OH)6-2 + 4 H+ + 2 HSe- + log_k -65.1189 + delta_h -0 kJ Clausthalite - PbSe + H+ = Pb+2 + HSe- - log_k -27.1 - delta_h 119.72 kJ + PbSe + H+ = Pb+2 + HSe- + log_k -27.1 + delta_h 119.72 kJ Tl2Se - Tl2Se + H+ = 2 Tl+ + HSe- - log_k -18.1 - delta_h 85.62 kJ + Tl2Se + H+ = 2 Tl+ + HSe- + log_k -18.1 + delta_h 85.62 kJ ZnSe - ZnSe + H+ = Zn+2 + HSe- - log_k -14.4 - delta_h 25.51 kJ + ZnSe + H+ = Zn+2 + HSe- + log_k -14.4 + delta_h 25.51 kJ CdSe - CdSe + H+ = Cd+2 + HSe- - log_k -20.2 - delta_h 75.9814 kJ + CdSe + H+ = Cd+2 + HSe- + log_k -20.2 + delta_h 75.9814 kJ HgSe - HgSe + 2 H2O = Hg(OH)2 + H+ + HSe- - log_k -55.694 - delta_h -0 kJ + HgSe + 2 H2O = Hg(OH)2 + H+ + HSe- + log_k -55.694 + delta_h -0 kJ Cu2Se(alpha) - Cu2Se + H+ = 2 Cu+ + HSe- - log_k -45.8 - delta_h 214.263 kJ + Cu2Se + H+ = 2 Cu+ + HSe- + log_k -45.8 + delta_h 214.263 kJ Cu3Se2 - Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2 - log_k -63.4911 - delta_h 340.327 kJ + Cu3Se2 + 2 H+ = 2 HSe- + 2 Cu+ + Cu+2 + log_k -63.4911 + delta_h 340.327 kJ CuSe - CuSe + H+ = Cu+2 + HSe- - log_k -33.1 - delta_h 121.127 kJ + CuSe + H+ = Cu+2 + HSe- + log_k -33.1 + delta_h 121.127 kJ CuSe2 - CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2 - log_k -33.3655 - delta_h 140.582 kJ + CuSe2 + 2 H+ + 2 e- = 2 HSe- + Cu+2 + log_k -33.3655 + delta_h 140.582 kJ Ag2Se - Ag2Se + H+ = 2 Ag+ + HSe- - log_k -48.7 - delta_h 265.48 kJ + Ag2Se + H+ = 2 Ag+ + HSe- + log_k -48.7 + delta_h 265.48 kJ NiSe - NiSe + H+ = Ni+2 + HSe- - log_k -17.7 - delta_h -0 kJ + NiSe + H+ = Ni+2 + HSe- + log_k -17.7 + delta_h -0 kJ CoSe - CoSe + H+ = Co+2 + HSe- - log_k -16.2 - delta_h -0 kJ + CoSe + H+ = Co+2 + HSe- + log_k -16.2 + delta_h -0 kJ FeSe - FeSe + H+ = Fe+2 + HSe- - log_k -11 - delta_h 2.092 kJ + FeSe + H+ = Fe+2 + HSe- + log_k -11 + delta_h 2.092 kJ Ferroselite - FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2 - log_k -18.5959 - delta_h 47.2792 kJ + FeSe2 + 2 H+ + 2 e- = 2 HSe- + Fe+2 + log_k -18.5959 + delta_h 47.2792 kJ MnSe - MnSe + H+ = Mn+2 + HSe- - log_k 3.5 - delta_h -98.15 kJ + MnSe + H+ = Mn+2 + HSe- + log_k 3.5 + delta_h -98.15 kJ AlSb - AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+ - log_k 65.6241 - delta_h -0 kJ + AlSb + 3 H2O = Sb(OH)3 + 6 e- + Al+3 + 3 H+ + log_k 65.6241 + delta_h -0 kJ ZnSb - ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+ - log_k 11.0138 - delta_h -54.8773 kJ + ZnSb + 3 H2O = Sb(OH)3 + 5 e- + Zn+2 + 3 H+ + log_k 11.0138 + delta_h -54.8773 kJ CdSb - CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2 - log_k -0.3501 - delta_h 22.36 kJ + CdSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Cd+2 + log_k -0.3501 + delta_h 22.36 kJ Cu2Sb:3H2O - Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2 - log_k -34.8827 - delta_h 233.237 kJ + Cu2Sb:3H2O = Sb(OH)3 + 6 e- + 3 H+ + Cu+ + Cu+2 + log_k -34.8827 + delta_h 233.237 kJ Cu3Sb - Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+ - log_k -42.5937 - delta_h 308.131 kJ + Cu3Sb + 3 H2O = Sb(OH)3 + 6 e- + 3 H+ + 3 Cu+ + log_k -42.5937 + delta_h 308.131 kJ #Ag4Sb -# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ -# log_k -56.1818 -# delta_h -0 kJ +# Ag4Sb + 3H2O = Sb(OH)3 + 6e- + 3Ag+ + 3H+ +# log_k -56.1818 +# delta_h -0 kJ Breithauptite - NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2 - log_k -18.5225 - delta_h 96.0019 kJ + NiSb + 3 H2O = Sb(OH)3 + 5 e- + 3 H+ + Ni+2 + log_k -18.5225 + delta_h 96.0019 kJ MnSb - MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+ - log_k -2.9099 - delta_h 21.1083 kJ + MnSb + 3 H2O = Mn+3 + Sb(OH)3 + 6 e- + 3 H+ + log_k -2.9099 + delta_h 21.1083 kJ Mn2Sb - Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+ - log_k 61.0796 - delta_h -0 kJ + Mn2Sb + 3 H2O = 2 Mn+2 + Sb(OH)3 + 7 e- + 3 H+ + log_k 61.0796 + delta_h -0 kJ USb2 - USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+ - log_k 29.5771 - delta_h -103.56 kJ + USb2 + 8 H2O = UO2+2 + 2 Sb(OH)3 + 12 e- + 10 H+ + log_k 29.5771 + delta_h -103.56 kJ U3Sb4 - U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+ - log_k 152.383 - delta_h -986.04 kJ + U3Sb4 + 12 H2O = 3 U+4 + 4 Sb(OH)3 + 24 e- + 12 H+ + log_k 152.383 + delta_h -986.04 kJ Mg2Sb3 - Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e- - log_k 74.6838 - delta_h -0 kJ + Mg2Sb3 + 9 H2O = 2 Mg+2 + 3 Sb(OH)3 + 9 H+ + 13 e- + log_k 74.6838 + delta_h -0 kJ Ca3Sb2 - Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e- - log_k 142.974 - delta_h -732.744 kJ + Ca3Sb2 + 6 H2O = 3 Ca+2 + 2 Sb(OH)3 + 6 H+ + 12 e- + log_k 142.974 + delta_h -732.744 kJ NaSb - NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e- - log_k 23.1658 - delta_h -93.45 kJ + NaSb + 3 H2O = Na+ + Sb(OH)3 + 3 H+ + 4 e- + log_k 23.1658 + delta_h -93.45 kJ Na3Sb - Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e- - log_k 94.4517 - delta_h -432.13 kJ + Na3Sb + 3 H2O = 3 Na+ + Sb(OH)3 + 3 H+ + 6 e- + log_k 94.4517 + delta_h -432.13 kJ SeO2 - SeO2 + H2O = HSeO3- + H+ - log_k 0.1246 - delta_h 1.4016 kJ + SeO2 + H2O = HSeO3- + H+ + log_k 0.1246 + delta_h 1.4016 kJ SeO3 - SeO3 + H2O = SeO4-2 + 2 H+ - log_k 21.044 - delta_h -146.377 kJ + SeO3 + H2O = SeO4-2 + 2 H+ + log_k 21.044 + delta_h -146.377 kJ Sb2O5 - Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+ - log_k -9.6674 - delta_h -0 kJ + Sb2O5 + 7 H2O = 2 Sb(OH)6- + 2 H+ + log_k -9.6674 + delta_h -0 kJ SbO2 - SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+ - log_k -27.8241 - delta_h -0 kJ + SbO2 + 4 H2O = Sb(OH)6- + e- + 2 H+ + log_k -27.8241 + delta_h -0 kJ Sb2O4 - Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3 - log_k 3.4021 - delta_h -68.04 kJ + Sb2O4 + 2 H2O + 2 H+ + 2 e- = 2 Sb(OH)3 + log_k 3.4021 + delta_h -68.04 kJ Sb4O6(cubic) - Sb4O6 + 6 H2O = 4 Sb(OH)3 - log_k -18.2612 - delta_h 61.1801 kJ + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -18.2612 + delta_h 61.1801 kJ Sb4O6(orth) - Sb4O6 + 6 H2O = 4 Sb(OH)3 - log_k -17.9012 - delta_h 37.6801 kJ + Sb4O6 + 6 H2O = 4 Sb(OH)3 + log_k -17.9012 + delta_h 37.6801 kJ Sb(OH)3 - Sb(OH)3 = Sb(OH)3 - log_k -7.1099 - delta_h 30.1248 kJ + Sb(OH)3 = Sb(OH)3 + log_k -7.1099 + delta_h 30.1248 kJ Senarmontite - Sb2O3 + 3 H2O = 2 Sb(OH)3 - log_k -12.3654 - delta_h 30.6478 kJ + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -12.3654 + delta_h 30.6478 kJ Valentinite - Sb2O3 + 3 H2O = 2 Sb(OH)3 - log_k -8.4806 - delta_h 19.0163 kJ + Sb2O3 + 3 H2O = 2 Sb(OH)3 + log_k -8.4806 + delta_h 19.0163 kJ Chalcedony - SiO2 + 2 H2O = H4SiO4 - log_k -3.55 - delta_h 19.7 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -3.55 + delta_h 19.7 kJ Cristobalite - SiO2 + 2 H2O = H4SiO4 - log_k -3.35 - delta_h 20.006 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -3.35 + delta_h 20.006 kJ Quartz - SiO2 + 2 H2O = H4SiO4 - log_k -4 - delta_h 22.36 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -4 + delta_h 22.36 kJ SiO2(am-gel) - SiO2 + 2 H2O = H4SiO4 - log_k -2.71 - delta_h 14 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -2.71 + delta_h 14 kJ SiO2(am-ppt) - SiO2 + 2 H2O = H4SiO4 - log_k -2.74 - delta_h 15.15 kJ + SiO2 + 2 H2O = H4SiO4 + log_k -2.74 + delta_h 15.15 kJ SnO - SnO + H2O = Sn(OH)2 - log_k -4.9141 - delta_h -0 kJ + SnO + H2O = Sn(OH)2 + log_k -4.9141 + delta_h -0 kJ SnO2 - SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+ - log_k -28.9749 - delta_h -0 kJ + SnO2 + 4 H2O = Sn(OH)6-2 + 2 H+ + log_k -28.9749 + delta_h -0 kJ Sn(OH)2 - Sn(OH)2 = Sn(OH)2 - log_k -5.4309 - delta_h -0 kJ + Sn(OH)2 = Sn(OH)2 + log_k -5.4309 + delta_h -0 kJ Sn(OH)4 - Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+ - log_k -22.2808 - delta_h -0 kJ + Sn(OH)4 + 2 H2O = Sn(OH)6-2 + 2 H+ + log_k -22.2808 + delta_h -0 kJ H2Sn(OH)6 - H2Sn(OH)6 = Sn(OH)6-2 + 2 H+ - log_k -23.5281 - delta_h -0 kJ + H2Sn(OH)6 = Sn(OH)6-2 + 2 H+ + log_k -23.5281 + delta_h -0 kJ Massicot - PbO + 2 H+ = Pb+2 + H2O - log_k 12.894 - delta_h -66.848 kJ + PbO + 2 H+ = Pb+2 + H2O + log_k 12.894 + delta_h -66.848 kJ Litharge - PbO + 2 H+ = Pb+2 + H2O - log_k 12.694 - delta_h -65.501 kJ + PbO + 2 H+ = Pb+2 + H2O + log_k 12.694 + delta_h -65.501 kJ PbO:0.3H2O - PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O - log_k 12.98 - delta_h -0 kJ + PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O + log_k 12.98 + delta_h -0 kJ Plattnerite - PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O - log_k 49.6001 - delta_h -296.27 kJ + PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O + log_k 49.6001 + delta_h -296.27 kJ Pb(OH)2 - Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O - log_k 8.15 - delta_h -58.5342 kJ + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + log_k 8.15 + delta_h -58.5342 kJ Pb2O(OH)2 - Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O - log_k 26.188 - delta_h -0 kJ + Pb2O(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O + log_k 26.188 + delta_h -0 kJ Al(OH)3(am) - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - log_k 10.8 - delta_h -111 kJ + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 10.8 + delta_h -111 kJ Boehmite - AlOOH + 3 H+ = Al+3 + 2 H2O - log_k 8.578 - delta_h -117.696 kJ + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 8.578 + delta_h -117.696 kJ Diaspore - AlOOH + 3 H+ = Al+3 + 2 H2O - log_k 6.873 - delta_h -103.052 kJ + AlOOH + 3 H+ = Al+3 + 2 H2O + log_k 6.873 + delta_h -103.052 kJ Gibbsite - Al(OH)3 + 3 H+ = Al+3 + 3 H2O - log_k 8.291 - delta_h -95.3952 kJ + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + log_k 8.291 + delta_h -95.3952 kJ Tl2O - Tl2O + 2 H+ = 2 Tl+ + H2O - log_k 27.0915 - delta_h -96.41 kJ + Tl2O + 2 H+ = 2 Tl+ + H2O + log_k 27.0915 + delta_h -96.41 kJ TlOH - TlOH + H+ = Tl+ + H2O - log_k 12.9186 - delta_h -41.57 kJ + TlOH + H+ = Tl+ + H2O + log_k 12.9186 + delta_h -41.57 kJ Avicennite - Tl2O3 + 3 H2O = 2 Tl(OH)3 - log_k -13 - delta_h -0 kJ + Tl2O3 + 3 H2O = 2 Tl(OH)3 + log_k -13 + delta_h -0 kJ Tl(OH)3 - Tl(OH)3 = Tl(OH)3 - log_k -5.441 - delta_h -0 kJ + Tl(OH)3 = Tl(OH)3 + log_k -5.441 + delta_h -0 kJ Zn(OH)2(am) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 12.474 - delta_h -80.62 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.474 + delta_h -80.62 kJ Zn(OH)2 - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 12.2 - delta_h -0 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 12.2 + delta_h -0 kJ Zn(OH)2(beta) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.754 - delta_h -83.14 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.754 + delta_h -83.14 kJ Zn(OH)2(gamma) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.734 - delta_h -0 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.734 + delta_h -0 kJ Zn(OH)2(epsilon) - Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O - log_k 11.534 - delta_h -81.8 kJ + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + log_k 11.534 + delta_h -81.8 kJ ZnO(active) - ZnO + 2 H+ = Zn+2 + H2O - log_k 11.1884 - delta_h -88.76 kJ + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.1884 + delta_h -88.76 kJ Zincite - ZnO + 2 H+ = Zn+2 + H2O - log_k 11.334 - delta_h -89.62 kJ + ZnO + 2 H+ = Zn+2 + H2O + log_k 11.334 + delta_h -89.62 kJ Cd(OH)2(am) - Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - log_k 13.73 - delta_h -86.9017 kJ + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.73 + delta_h -86.9017 kJ Cd(OH)2 - Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O - log_k 13.644 - delta_h -94.62 kJ + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + log_k 13.644 + delta_h -94.62 kJ Monteponite - CdO + 2 H+ = Cd+2 + H2O - log_k 15.1034 - delta_h -103.4 kJ + CdO + 2 H+ = Cd+2 + H2O + log_k 15.1034 + delta_h -103.4 kJ Hg2(OH)2 - Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O - log_k 5.2603 - delta_h -0 kJ + Hg2(OH)2 + 2 H+ = Hg2+2 + 2 H2O + log_k 5.2603 + delta_h -0 kJ Montroydite - HgO + H2O = Hg(OH)2 - log_k -3.64 - delta_h -38.9 kJ + HgO + H2O = Hg(OH)2 + log_k -3.64 + delta_h -38.9 kJ Hg(OH)2 - Hg(OH)2 = Hg(OH)2 - log_k -3.4963 - delta_h -0 kJ + Hg(OH)2 = Hg(OH)2 + log_k -3.4963 + delta_h -0 kJ Cuprite - Cu2O + 2 H+ = 2 Cu+ + H2O - log_k -1.406 - delta_h -124.02 kJ + Cu2O + 2 H+ = 2 Cu+ + H2O + log_k -1.406 + delta_h -124.02 kJ Cu(OH)2 - Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O - log_k 8.674 - delta_h -56.42 kJ + Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O + log_k 8.674 + delta_h -56.42 kJ Tenorite - CuO + 2 H+ = Cu+2 + H2O - log_k 7.644 - delta_h -64.867 kJ + CuO + 2 H+ = Cu+2 + H2O + log_k 7.644 + delta_h -64.867 kJ Ag2O - Ag2O + 2 H+ = 2 Ag+ + H2O - log_k 12.574 - delta_h -45.62 kJ + Ag2O + 2 H+ = 2 Ag+ + H2O + log_k 12.574 + delta_h -45.62 kJ Ni(OH)2 - Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O - log_k 12.794 - delta_h -95.96 kJ + Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O + log_k 12.794 + delta_h -95.96 kJ Bunsenite - NiO + 2 H+ = Ni+2 + H2O - log_k 12.4456 - delta_h -100.13 kJ + NiO + 2 H+ = Ni+2 + H2O + log_k 12.4456 + delta_h -100.13 kJ CoO - CoO + 2 H+ = Co+2 + H2O - log_k 13.5864 - delta_h -106.295 kJ + CoO + 2 H+ = Co+2 + H2O + log_k 13.5864 + delta_h -106.295 kJ Co(OH)2 - Co(OH)2 + 2 H+ = Co+2 + 2 H2O - log_k 13.094 - delta_h -0 kJ + Co(OH)2 + 2 H+ = Co+2 + 2 H2O + log_k 13.094 + delta_h -0 kJ Co(OH)3 - Co(OH)3 + 3 H+ = Co+3 + 3 H2O - log_k -2.309 - delta_h -92.43 kJ + Co(OH)3 + 3 H+ = Co+3 + 3 H2O + log_k -2.309 + delta_h -92.43 kJ #Wustite-0.11 -# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O -# log_k 11.6879 -# delta_h -103.938 kJ +# WUSTITE-0.11 + 2H+ = 0.947Fe+2 + H2O +# log_k 11.6879 +# delta_h -103.938 kJ Fe(OH)2 - Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O - log_k 13.564 - delta_h -0 kJ + Fe(OH)2 + 2 H+ = Fe+2 + 2 H2O + log_k 13.564 + delta_h -0 kJ Ferrihydrite - Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O - log_k 3.191 - delta_h -73.374 kJ + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + log_k 3.191 + delta_h -73.374 kJ Fe3(OH)8 - Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O - log_k 20.222 - delta_h -0 kJ + Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O + log_k 20.222 + delta_h -0 kJ Goethite - FeOOH + 3 H+ = Fe+3 + 2 H2O - log_k 0.491 - delta_h -60.5843 kJ + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 0.491 + delta_h -60.5843 kJ Pyrolusite - MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O - log_k 41.38 - delta_h -272 kJ + MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O + log_k 41.38 + delta_h -272 kJ Birnessite - MnO2 + 4 H+ + e- = Mn+3 + 2 H2O - log_k 18.091 - delta_h -0 kJ + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 18.091 + delta_h -0 kJ Nsutite - MnO2 + 4 H+ + e- = Mn+3 + 2 H2O - log_k 17.504 - delta_h -0 kJ + MnO2 + 4 H+ + e- = Mn+3 + 2 H2O + log_k 17.504 + delta_h -0 kJ Pyrochroite - Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O - log_k 15.194 - delta_h -97.0099 kJ + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + log_k 15.194 + delta_h -97.0099 kJ Manganite - MnOOH + 3 H+ + e- = Mn+2 + 2 H2O - log_k 25.34 - delta_h -0 kJ + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + log_k 25.34 + delta_h -0 kJ Cr(OH)2 - Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O - log_k 10.8189 - delta_h -35.6058 kJ + Cr(OH)2 + 2 H+ = Cr+2 + 2 H2O + log_k 10.8189 + delta_h -35.6058 kJ Cr(OH)3(am) - Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k -0.75 - delta_h -0 kJ + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k -0.75 + delta_h -0 kJ Cr(OH)3 - Cr(OH)3 + H+ = Cr(OH)2+ + H2O - log_k 1.3355 - delta_h -29.7692 kJ + Cr(OH)3 + H+ = Cr(OH)2+ + H2O + log_k 1.3355 + delta_h -29.7692 kJ CrO3 - CrO3 + H2O = CrO4-2 + 2 H+ - log_k -3.2105 - delta_h -5.2091 kJ + CrO3 + H2O = CrO4-2 + 2 H+ + log_k -3.2105 + delta_h -5.2091 kJ MoO3 - MoO3 + H2O = MoO4-2 + 2 H+ - log_k -8 - delta_h -0 kJ + MoO3 + H2O = MoO4-2 + 2 H+ + log_k -8 + delta_h -0 kJ VO - VO + 2 H+ = V+3 + H2O + e- - log_k 14.7563 - delta_h -113.041 kJ + VO + 2 H+ = V+3 + H2O + e- + log_k 14.7563 + delta_h -113.041 kJ V(OH)3 - V(OH)3 + 3 H+ = V+3 + 3 H2O - log_k 7.591 - delta_h -0 kJ + V(OH)3 + 3 H+ = V+3 + 3 H2O + log_k 7.591 + delta_h -0 kJ VO(OH)2 - VO(OH)2 + 2 H+ = VO+2 + 2 H2O - log_k 5.1506 - delta_h -0 kJ + VO(OH)2 + 2 H+ = VO+2 + 2 H2O + log_k 5.1506 + delta_h -0 kJ Uraninite - UO2 + 4 H+ = U+4 + 2 H2O - log_k -4.6693 - delta_h -77.86 kJ + UO2 + 4 H+ = U+4 + 2 H2O + log_k -4.6693 + delta_h -77.86 kJ UO2(am) - UO2 + 4 H+ = U+4 + 2 H2O - log_k 0.934 - delta_h -109.746 kJ + UO2 + 4 H+ = U+4 + 2 H2O + log_k 0.934 + delta_h -109.746 kJ UO3 - UO3 + 2 H+ = UO2+2 + H2O - log_k 7.7 - delta_h -81.0299 kJ + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.7 + delta_h -81.0299 kJ Gummite - UO3 + 2 H+ = UO2+2 + H2O - log_k 7.6718 - delta_h -81.0299 kJ + UO3 + 2 H+ = UO2+2 + H2O + log_k 7.6718 + delta_h -81.0299 kJ UO2(OH)2(beta) - UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O - log_k 5.6116 - delta_h -56.7599 kJ + UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O + log_k 5.6116 + delta_h -56.7599 kJ Schoepite - UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O - log_k 5.994 - delta_h -49.79 kJ + UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O + log_k 5.994 + delta_h -49.79 kJ Be(OH)2(am) - Be(OH)2 + 2 H+ = Be+2 + 2 H2O - log_k 7.194 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 7.194 + delta_h -0 kJ Be(OH)2(alpha) - Be(OH)2 + 2 H+ = Be+2 + 2 H2O - log_k 6.894 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 6.894 + delta_h -0 kJ Be(OH)2(beta) - Be(OH)2 + 2 H+ = Be+2 + 2 H2O - log_k 6.494 - delta_h -0 kJ + Be(OH)2 + 2 H+ = Be+2 + 2 H2O + log_k 6.494 + delta_h -0 kJ Brucite - Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O - log_k 16.844 - delta_h -113.996 kJ + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 16.844 + delta_h -113.996 kJ Periclase - MgO + 2 H+ = Mg+2 + H2O - log_k 21.5841 - delta_h -151.23 kJ + MgO + 2 H+ = Mg+2 + H2O + log_k 21.5841 + delta_h -151.23 kJ Mg(OH)2(active) - Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O - log_k 18.794 - delta_h -0 kJ + Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O + log_k 18.794 + delta_h -0 kJ Lime - CaO + 2 H+ = Ca+2 + H2O - log_k 32.6993 - delta_h -193.91 kJ + CaO + 2 H+ = Ca+2 + H2O + log_k 32.6993 + delta_h -193.91 kJ Portlandite - Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O - log_k 22.804 - delta_h -128.62 kJ + Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O + log_k 22.804 + delta_h -128.62 kJ Ba(OH)2:8H2O - Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O - log_k 24.394 - delta_h -54.32 kJ + Ba(OH)2:8H2O + 2 H+ = Ba+2 + 10 H2O + log_k 24.394 + delta_h -54.32 kJ Cu(SbO3)2 - Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2 - log_k 45.2105 - delta_h -0 kJ + Cu(SbO3)2 + 6 H+ + 4 e- = 2 Sb(OH)3 + Cu+2 + log_k 45.2105 + delta_h -0 kJ Arsenolite - As4O6 + 6 H2O = 4 H3AsO3 - log_k -2.76 - delta_h 59.9567 kJ + As4O6 + 6 H2O = 4 H3AsO3 + log_k -2.76 + delta_h 59.9567 kJ Claudetite - As4O6 + 6 H2O = 4 H3AsO3 - log_k -3.065 - delta_h 55.6054 kJ + As4O6 + 6 H2O = 4 H3AsO3 + log_k -3.065 + delta_h 55.6054 kJ As2O5 - As2O5 + 3 H2O = 2 H3AsO4 - log_k 6.7061 - delta_h -22.64 kJ + As2O5 + 3 H2O = 2 H3AsO4 + log_k 6.7061 + delta_h -22.64 kJ Pb2O3 - Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O - log_k 61.04 - delta_h -0 kJ + Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O + log_k 61.04 + delta_h -0 kJ Minium - Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O - log_k 73.5219 - delta_h -421.874 kJ + Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O + log_k 73.5219 + delta_h -421.874 kJ Al2O3 - Al2O3 + 6 H+ = 2 Al+3 + 3 H2O - log_k 19.6524 - delta_h -258.59 kJ + Al2O3 + 6 H+ = 2 Al+3 + 3 H2O + log_k 19.6524 + delta_h -258.59 kJ Co3O4 - Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O - log_k -10.4956 - delta_h -107.5 kJ + Co3O4 + 8 H+ = Co+2 + 2 Co+3 + 4 H2O + log_k -10.4956 + delta_h -107.5 kJ CoFe2O4 - CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O - log_k -3.5281 - delta_h -158.82 kJ + CoFe2O4 + 8 H+ = Co+2 + 2 Fe+3 + 4 H2O + log_k -3.5281 + delta_h -158.82 kJ Magnetite - Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O - log_k 3.4028 - delta_h -208.526 kJ + Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O + log_k 3.4028 + delta_h -208.526 kJ Hercynite - FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O - log_k 22.893 - delta_h -313.92 kJ + FeAl2O4 + 8 H+ = Fe+2 + 2 Al+3 + 4 H2O + log_k 22.893 + delta_h -313.92 kJ Hematite - Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - log_k -1.418 - delta_h -128.987 kJ + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k -1.418 + delta_h -128.987 kJ Maghemite - Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O - log_k 6.386 - delta_h -0 kJ + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + log_k 6.386 + delta_h -0 kJ Lepidocrocite - FeOOH + 3 H+ = Fe+3 + 2 H2O - log_k 1.371 - delta_h -0 kJ + FeOOH + 3 H+ = Fe+3 + 2 H2O + log_k 1.371 + delta_h -0 kJ Hausmannite - Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O - log_k 61.03 - delta_h -421 kJ + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + log_k 61.03 + delta_h -421 kJ Bixbyite - Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O - log_k -0.6445 - delta_h -124.49 kJ + Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O + log_k -0.6445 + delta_h -124.49 kJ Cr2O3 - Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+ - log_k -2.3576 - delta_h -50.731 kJ + Cr2O3 + H2O + 2 H+ = 2 Cr(OH)2+ + log_k -2.3576 + delta_h -50.731 kJ #V2O3 -# V2O3 + 3H+ = V+3 + 1.5H2O -# log_k 4.9 -# delta_h -82.5085 kJ +# V2O3 + 3H+ = V+3 + 1.5H2O +# log_k 4.9 +# delta_h -82.5085 kJ V3O5 - V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e- - log_k 1.8361 - delta_h -98.46 kJ + V3O5 + 4 H+ = 3 VO+2 + 2 H2O + 2 e- + log_k 1.8361 + delta_h -98.46 kJ #V2O4 -# V2O4 + 2H+ = VO+2 + H2O -# log_k 4.27 -# delta_h -58.8689 kJ +# V2O4 + 2H+ = VO+2 + H2O +# log_k 4.27 +# delta_h -58.8689 kJ V4O7 - V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e- - log_k 7.1865 - delta_h -163.89 kJ + V4O7 + 6 H+ = 4 VO+2 + 3 H2O + 2 e- + log_k 7.1865 + delta_h -163.89 kJ V6O13 - V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e- - log_k -60.86 - delta_h 271.5 kJ + V6O13 + 2 H+ = 6 VO2+ + H2O + 4 e- + log_k -60.86 + delta_h 271.5 kJ V2O5 - V2O5 + 2 H+ = 2 VO2+ + H2O - log_k -1.36 - delta_h 34 kJ + V2O5 + 2 H+ = 2 VO2+ + H2O + log_k -1.36 + delta_h 34 kJ U4O9 - U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O - log_k -3.0198 - delta_h -426.87 kJ + U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O + log_k -3.0198 + delta_h -426.87 kJ U3O8 - U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O - log_k 21.0834 - delta_h -485.44 kJ + U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O + log_k 21.0834 + delta_h -485.44 kJ Spinel - MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O - log_k 36.8476 - delta_h -388.012 kJ + MgAl2O4 + 8 H+ = Mg+2 + 2 Al+3 + 4 H2O + log_k 36.8476 + delta_h -388.012 kJ Magnesioferrite - Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O - log_k 16.8597 - delta_h -278.92 kJ + Fe2MgO4 + 8 H+ = Mg+2 + 2 Fe+3 + 4 H2O + log_k 16.8597 + delta_h -278.92 kJ Natron - Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O - log_k -1.311 - delta_h 65.8771 kJ + Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O + log_k -1.311 + delta_h 65.8771 kJ Cuprousferrite - CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O - log_k -8.9171 - delta_h -15.89 kJ + CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O + log_k -8.9171 + delta_h -15.89 kJ Cupricferrite - CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O - log_k 5.9882 - delta_h -210.21 kJ + CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O + log_k 5.9882 + delta_h -210.21 kJ FeCr2O4 - FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2 - log_k 7.2003 - delta_h -140.4 kJ + FeCr2O4 + 4 H+ = 2 Cr(OH)2+ + Fe+2 + log_k 7.2003 + delta_h -140.4 kJ MgCr2O4 - MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2 - log_k 16.2007 - delta_h -179.4 kJ + MgCr2O4 + 4 H+ = 2 Cr(OH)2+ + Mg+2 + log_k 16.2007 + delta_h -179.4 kJ SbF3 - SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F- - log_k -10.2251 - delta_h -6.7279 kJ + SbF3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 F- + log_k -10.2251 + delta_h -6.7279 kJ PbF2 - PbF2 = Pb+2 + 2 F- - log_k -7.44 - delta_h 20 kJ + PbF2 = Pb+2 + 2 F- + log_k -7.44 + delta_h 20 kJ ZnF2 - ZnF2 = Zn+2 + 2 F- - log_k -0.5343 - delta_h -59.69 kJ + ZnF2 = Zn+2 + 2 F- + log_k -0.5343 + delta_h -59.69 kJ CdF2 - CdF2 = Cd+2 + 2 F- - log_k -1.2124 - delta_h -46.22 kJ + CdF2 = Cd+2 + 2 F- + log_k -1.2124 + delta_h -46.22 kJ Hg2F2 - Hg2F2 = Hg2+2 + 2 F- - log_k -10.3623 - delta_h -18.486 kJ + Hg2F2 = Hg2+2 + 2 F- + log_k -10.3623 + delta_h -18.486 kJ CuF - CuF = Cu+ + F- - log_k -4.9056 - delta_h 16.648 kJ + CuF = Cu+ + F- + log_k -4.9056 + delta_h 16.648 kJ CuF2 - CuF2 = Cu+2 + 2 F- - log_k 1.115 - delta_h -66.901 kJ + CuF2 = Cu+2 + 2 F- + log_k 1.115 + delta_h -66.901 kJ CuF2:2H2O - CuF2:2H2O = Cu+2 + 2 F- + 2 H2O - log_k -4.55 - delta_h -15.2716 kJ + CuF2:2H2O = Cu+2 + 2 F- + 2 H2O + log_k -4.55 + delta_h -15.2716 kJ AgF:4H2O - AgF:4H2O = Ag+ + F- + 4 H2O - log_k 1.0491 - delta_h 15.4202 kJ + AgF:4H2O = Ag+ + F- + 4 H2O + log_k 1.0491 + delta_h 15.4202 kJ CoF2 - CoF2 = Co+2 + 2 F- - log_k -1.5969 - delta_h -57.368 kJ + CoF2 = Co+2 + 2 F- + log_k -1.5969 + delta_h -57.368 kJ CoF3 - CoF3 = Co+3 + 3 F- - log_k -1.4581 - delta_h -123.692 kJ + CoF3 = Co+3 + 3 F- + log_k -1.4581 + delta_h -123.692 kJ CrF3 - CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+ - log_k -11.3367 - delta_h -23.3901 kJ + CrF3 + 2 H2O = Cr(OH)2+ + 3 F- + 2 H+ + log_k -11.3367 + delta_h -23.3901 kJ VF4 - VF4 + H2O = VO+2 + 4 F- + 2 H+ - log_k 14.93 - delta_h -199.117 kJ + VF4 + H2O = VO+2 + 4 F- + 2 H+ + log_k 14.93 + delta_h -199.117 kJ UF4 - UF4 = U+4 + 4 F- - log_k -29.5371 - delta_h -79.0776 kJ + UF4 = U+4 + 4 F- + log_k -29.5371 + delta_h -79.0776 kJ UF4:2.5H2O - UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O - log_k -32.7179 - delta_h 24.325 kJ + UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O + log_k -32.7179 + delta_h 24.325 kJ MgF2 - MgF2 = Mg+2 + 2 F- - log_k -8.13 - delta_h -8 kJ + MgF2 = Mg+2 + 2 F- + log_k -8.13 + delta_h -8 kJ Fluorite - CaF2 = Ca+2 + 2 F- - log_k -10.5 - delta_h 8 kJ + CaF2 = Ca+2 + 2 F- + log_k -10.5 + delta_h 8 kJ SrF2 - SrF2 = Sr+2 + 2 F- - log_k -8.58 - delta_h 4 kJ + SrF2 = Sr+2 + 2 F- + log_k -8.58 + delta_h 4 kJ BaF2 - BaF2 = Ba+2 + 2 F- - log_k -5.82 - delta_h 4 kJ + BaF2 = Ba+2 + 2 F- + log_k -5.82 + delta_h 4 kJ Cryolite - Na3AlF6 = 3 Na+ + Al+3 + 6 F- - log_k -33.84 - delta_h 38 kJ + Na3AlF6 = 3 Na+ + Al+3 + 6 F- + log_k -33.84 + delta_h 38 kJ SbCl3 - SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ - log_k 0.5719 - delta_h -35.18 kJ + SbCl3 + 3 H2O = Sb(OH)3 + 3 Cl- + 3 H+ + log_k 0.5719 + delta_h -35.18 kJ SnCl2 - SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl- - log_k -9.2752 - delta_h -0 kJ + SnCl2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Cl- + log_k -9.2752 + delta_h -0 kJ Cotunnite - PbCl2 = Pb+2 + 2 Cl- - log_k -4.78 - delta_h 26.166 kJ + PbCl2 = Pb+2 + 2 Cl- + log_k -4.78 + delta_h 26.166 kJ Matlockite - PbClF = Pb+2 + Cl- + F- - log_k -8.9733 - delta_h 33.19 kJ + PbClF = Pb+2 + Cl- + F- + log_k -8.9733 + delta_h 33.19 kJ Phosgenite - PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 - log_k -19.81 - delta_h -0 kJ + PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 + log_k -19.81 + delta_h -0 kJ Laurionite - PbOHCl + H+ = Pb+2 + Cl- + H2O - log_k 0.623 - delta_h -0 kJ + PbOHCl + H+ = Pb+2 + Cl- + H2O + log_k 0.623 + delta_h -0 kJ Pb2(OH)3Cl - Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- - log_k 8.793 - delta_h -0 kJ + Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- + log_k 8.793 + delta_h -0 kJ TlCl - TlCl = Tl+ + Cl- - log_k -3.74 - delta_h 41 kJ + TlCl = Tl+ + Cl- + log_k -3.74 + delta_h 41 kJ ZnCl2 - ZnCl2 = Zn+2 + 2 Cl- - log_k 7.05 - delta_h -72.5 kJ + ZnCl2 = Zn+2 + 2 Cl- + log_k 7.05 + delta_h -72.5 kJ Zn2(OH)3Cl - Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- - log_k 15.191 - delta_h -0 kJ + Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- + log_k 15.191 + delta_h -0 kJ Zn5(OH)8Cl2 - Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- - log_k 38.5 - delta_h -0 kJ + Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- + log_k 38.5 + delta_h -0 kJ CdCl2 - CdCl2 = Cd+2 + 2 Cl- - log_k -0.6588 - delta_h -18.58 kJ + CdCl2 = Cd+2 + 2 Cl- + log_k -0.6588 + delta_h -18.58 kJ CdCl2:1H2O - CdCl2:H2O = Cd+2 + 2 Cl- + H2O - log_k -1.6932 - delta_h -7.47 kJ + CdCl2:H2O = Cd+2 + 2 Cl- + H2O + log_k -1.6932 + delta_h -7.47 kJ CdCl2:2.5H2O - CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O - log_k -1.913 - delta_h 7.2849 kJ + CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O + log_k -1.913 + delta_h 7.2849 kJ CdOHCl - CdOHCl + H+ = Cd+2 + H2O + Cl- - log_k 3.5373 - delta_h -30.93 kJ + CdOHCl + H+ = Cd+2 + H2O + Cl- + log_k 3.5373 + delta_h -30.93 kJ Calomel - Hg2Cl2 = Hg2+2 + 2 Cl- - log_k -17.91 - delta_h 92 kJ + Hg2Cl2 = Hg2+2 + 2 Cl- + log_k -17.91 + delta_h 92 kJ HgCl2 - HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+ - log_k -21.2621 - delta_h 107.82 kJ + HgCl2 + 2 H2O = Hg(OH)2 + 2 Cl- + 2 H+ + log_k -21.2621 + delta_h 107.82 kJ Nantokite - CuCl = Cu+ + Cl- - log_k -6.73 - delta_h 42.662 kJ + CuCl = Cu+ + Cl- + log_k -6.73 + delta_h 42.662 kJ Melanothallite - CuCl2 = Cu+2 + 2 Cl- - log_k 6.2572 - delta_h -63.407 kJ + CuCl2 = Cu+2 + 2 Cl- + log_k 6.2572 + delta_h -63.407 kJ Atacamite - Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- - log_k 7.391 - delta_h -93.43 kJ + Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- + log_k 7.391 + delta_h -93.43 kJ Cerargyrite - AgCl = Ag+ + Cl- - log_k -9.75 - delta_h 65.2 kJ + AgCl = Ag+ + Cl- + log_k -9.75 + delta_h 65.2 kJ CoCl2 - CoCl2 = Co+2 + 2 Cl- - log_k 8.2672 - delta_h -79.815 kJ + CoCl2 = Co+2 + 2 Cl- + log_k 8.2672 + delta_h -79.815 kJ CoCl2:6H2O - CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O - log_k 2.5365 - delta_h 8.0598 kJ + CoCl2:6H2O = Co+2 + 2 Cl- + 6 H2O + log_k 2.5365 + delta_h 8.0598 kJ (Co(NH3)6)Cl3 - (Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl- - log_k 20.0317 - delta_h -33.1 kJ + (Co(NH3)6)Cl3 + 6 H+ = Co+3 + 6 NH4+ + 3 Cl- + log_k 20.0317 + delta_h -33.1 kJ (Co(NH3)5OH2)Cl3 - (Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O - log_k 11.7351 - delta_h -25.37 kJ + (Co(NH3)5OH2)Cl3 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + H2O + log_k 11.7351 + delta_h -25.37 kJ (Co(NH3)5Cl)Cl2 - (Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- - log_k 4.5102 - delta_h -10.74 kJ + (Co(NH3)5Cl)Cl2 + 5 H+ = Co+3 + 5 NH4+ + 3 Cl- + log_k 4.5102 + delta_h -10.74 kJ Fe(OH)2.7Cl.3 - Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- - log_k -3.04 - delta_h -0 kJ + Fe(OH)2.7Cl.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- + log_k -3.04 + delta_h -0 kJ MnCl2:4H2O - MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O - log_k 2.7151 - delta_h -10.83 kJ + MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O + log_k 2.7151 + delta_h -10.83 kJ CrCl2 - CrCl2 = Cr+2 + 2 Cl- - log_k 14.0917 - delta_h -110.76 kJ + CrCl2 = Cr+2 + 2 Cl- + log_k 14.0917 + delta_h -110.76 kJ CrCl3 - CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+ - log_k 15.1145 - delta_h -121.08 kJ + CrCl3 + 2 H2O = Cr(OH)2+ + 3 Cl- + 2 H+ + log_k 15.1145 + delta_h -121.08 kJ VCl2 - VCl2 = V+3 + 2 Cl- + e- - log_k 18.8744 - delta_h -141.16 kJ + VCl2 = V+3 + 2 Cl- + e- + log_k 18.8744 + delta_h -141.16 kJ VCl3 - VCl3 = V+3 + 3 Cl- - log_k 23.4326 - delta_h -179.54 kJ + VCl3 = V+3 + 3 Cl- + log_k 23.4326 + delta_h -179.54 kJ VOCl - VOCl + 2 H+ = V+3 + Cl- + H2O - log_k 11.1524 - delta_h -104.91 kJ + VOCl + 2 H+ = V+3 + Cl- + H2O + log_k 11.1524 + delta_h -104.91 kJ VOCl2 - VOCl2 = VO+2 + 2 Cl- - log_k 12.7603 - delta_h -117.76 kJ + VOCl2 = VO+2 + 2 Cl- + log_k 12.7603 + delta_h -117.76 kJ VO2Cl - VO2Cl = VO2+ + Cl- - log_k 2.8413 - delta_h -40.28 kJ + VO2Cl = VO2+ + Cl- + log_k 2.8413 + delta_h -40.28 kJ Halite - NaCl = Na+ + Cl- - log_k 1.6025 - delta_h 3.7 kJ + NaCl = Na+ + Cl- + log_k 1.6025 + delta_h 3.7 kJ SbBr3 - SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ - log_k 0.9689 - delta_h -20.94 kJ + SbBr3 + 3 H2O = Sb(OH)3 + 3 Br- + 3 H+ + log_k 0.9689 + delta_h -20.94 kJ SnBr2 - SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br- - log_k -9.5443 - delta_h -0 kJ + SnBr2 + 2 H2O = Sn(OH)2 + 2 H+ + 2 Br- + log_k -9.5443 + delta_h -0 kJ SnBr4 - SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br- - log_k -28.8468 - delta_h -0 kJ + SnBr4 + 6 H2O = Sn(OH)6-2 + 6 H+ + 4 Br- + log_k -28.8468 + delta_h -0 kJ PbBr2 - PbBr2 = Pb+2 + 2 Br- - log_k -5.3 - delta_h 35.499 kJ + PbBr2 = Pb+2 + 2 Br- + log_k -5.3 + delta_h 35.499 kJ PbBrF - PbBrF = Pb+2 + Br- + F- - log_k -8.49 - delta_h -0 kJ + PbBrF = Pb+2 + Br- + F- + log_k -8.49 + delta_h -0 kJ TlBr - TlBr = Tl+ + Br- - log_k -5.44 - delta_h 54 kJ + TlBr = Tl+ + Br- + log_k -5.44 + delta_h 54 kJ ZnBr2:2H2O - ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O - log_k 5.2005 - delta_h -30.67 kJ + ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O + log_k 5.2005 + delta_h -30.67 kJ CdBr2:4H2O - CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O - log_k -2.425 - delta_h 30.5001 kJ + CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O + log_k -2.425 + delta_h 30.5001 kJ Hg2Br2 - Hg2Br2 = Hg2+2 + 2 Br- - log_k -22.25 - delta_h 133 kJ + Hg2Br2 = Hg2+2 + 2 Br- + log_k -22.25 + delta_h 133 kJ HgBr2 - HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ - log_k -25.2734 - delta_h 138.492 kJ + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -25.2734 + delta_h 138.492 kJ CuBr - CuBr = Cu+ + Br- - log_k -8.3 - delta_h 54.86 kJ + CuBr = Cu+ + Br- + log_k -8.3 + delta_h 54.86 kJ Cu2(OH)3Br - Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br- - log_k 7.9085 - delta_h -93.43 kJ + Cu2(OH)3Br + 3 H+ = 2 Cu+2 + 3 H2O + Br- + log_k 7.9085 + delta_h -93.43 kJ Bromyrite - AgBr = Ag+ + Br- - log_k -12.3 - delta_h 84.5 kJ + AgBr = Ag+ + Br- + log_k -12.3 + delta_h 84.5 kJ (Co(NH3)6)Br3 - (Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br- - log_k 18.3142 - delta_h -21.1899 kJ + (Co(NH3)6)Br3 + 6 H+ = Co+3 + 6 NH4+ + 3 Br- + log_k 18.3142 + delta_h -21.1899 kJ (Co(NH3)5Cl)Br2 - (Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br- - log_k 5.0295 - delta_h -6.4 kJ + (Co(NH3)5Cl)Br2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 Br- + log_k 5.0295 + delta_h -6.4 kJ CrBr3 - CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+ - log_k 19.9086 - delta_h -141.323 kJ + CrBr3 + 2 H2O = Cr(OH)2+ + 3 Br- + 2 H+ + log_k 19.9086 + delta_h -141.323 kJ AsI3 - AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ - log_k 4.2307 - delta_h 3.15 kJ + AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ + log_k 4.2307 + delta_h 3.15 kJ SbI3 - SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I- - log_k -0.538 - delta_h 13.5896 kJ + SbI3 + 3 H2O = Sb(OH)3 + 3 H+ + 3 I- + log_k -0.538 + delta_h 13.5896 kJ PbI2 - PbI2 = Pb+2 + 2 I- - log_k -8.1 - delta_h 62 kJ + PbI2 = Pb+2 + 2 I- + log_k -8.1 + delta_h 62 kJ TlI - TlI = Tl+ + I- - log_k -7.23 - delta_h 75 kJ + TlI = Tl+ + I- + log_k -7.23 + delta_h 75 kJ ZnI2 - ZnI2 = Zn+2 + 2 I- - log_k 7.3055 - delta_h -58.92 kJ + ZnI2 = Zn+2 + 2 I- + log_k 7.3055 + delta_h -58.92 kJ CdI2 - CdI2 = Cd+2 + 2 I- - log_k -3.5389 - delta_h 13.82 kJ + CdI2 = Cd+2 + 2 I- + log_k -3.5389 + delta_h 13.82 kJ Hg2I2 - Hg2I2 = Hg2+2 + 2 I- - log_k -28.34 - delta_h 163 kJ + Hg2I2 = Hg2+2 + 2 I- + log_k -28.34 + delta_h 163 kJ Coccinite - HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I- - log_k -34.9525 - delta_h 210.72 kJ + HgI2 + 2 H2O = Hg(OH)2 + 2 H+ + 2 I- + log_k -34.9525 + delta_h 210.72 kJ HgI2:2NH3 - HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+ - log_k -16.2293 - delta_h 132.18 kJ + HgI2:2NH3 + 2 H2O = Hg(OH)2 + 2 I- + 2 NH4+ + log_k -16.2293 + delta_h 132.18 kJ HgI2:6NH3 - HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+ - log_k 33.7335 - delta_h -90.3599 kJ + HgI2:6NH3 + 2 H2O + 4 H+ = Hg(OH)2 + 2 I- + 6 NH4+ + log_k 33.7335 + delta_h -90.3599 kJ CuI - CuI = Cu+ + I- - log_k -12 - delta_h 82.69 kJ + CuI = Cu+ + I- + log_k -12 + delta_h 82.69 kJ Iodyrite - AgI = Ag+ + I- - log_k -16.08 - delta_h 110 kJ + AgI = Ag+ + I- + log_k -16.08 + delta_h 110 kJ (Co(NH3)6)I3 - (Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I- - log_k 16.5831 - delta_h -9.6999 kJ + (Co(NH3)6)I3 + 6 H+ = Co+3 + 6 NH4+ + 3 I- + log_k 16.5831 + delta_h -9.6999 kJ (Co(NH3)5Cl)I2 - (Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I- - log_k 5.5981 - delta_h 0.66 kJ + (Co(NH3)5Cl)I2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 I- + log_k 5.5981 + delta_h 0.66 kJ CrI3 - CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+ - log_k 20.4767 - delta_h -134.419 kJ + CrI3 + 2 H2O = Cr(OH)2+ + 3 I- + 2 H+ + log_k 20.4767 + delta_h -134.419 kJ Cerussite - PbCO3 = Pb+2 + CO3-2 - log_k -13.13 - delta_h 24.79 kJ + PbCO3 = Pb+2 + CO3-2 + log_k -13.13 + delta_h 24.79 kJ Pb2OCO3 - Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2 - log_k -0.5578 - delta_h -40.8199 kJ + Pb2OCO3 + 2 H+ = 2 Pb+2 + H2O + CO3-2 + log_k -0.5578 + delta_h -40.8199 kJ Pb3O2CO3 - Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O - log_k 11.02 - delta_h -110.583 kJ + Pb3O2CO3 + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O + log_k 11.02 + delta_h -110.583 kJ Hydrocerussite - Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2 - log_k -18.7705 - delta_h -0 kJ + Pb3(OH)2(CO3)2 + 2 H+ = 3 Pb+2 + 2 H2O + 2 CO3-2 + log_k -18.7705 + delta_h -0 kJ Pb10(OH)6O(CO3)6 - Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O - log_k -8.76 - delta_h -0 kJ + Pb10(OH)6O(CO3)6 + 8 H+ = 10 Pb+2 + 6 CO3-2 + 7 H2O + log_k -8.76 + delta_h -0 kJ Tl2CO3 - Tl2CO3 = 2 Tl+ + CO3-2 - log_k -3.8367 - delta_h 35.49 kJ + Tl2CO3 = 2 Tl+ + CO3-2 + log_k -3.8367 + delta_h 35.49 kJ Smithsonite - ZnCO3 = Zn+2 + CO3-2 - log_k -10 - delta_h -15.84 kJ + ZnCO3 = Zn+2 + CO3-2 + log_k -10 + delta_h -15.84 kJ ZnCO3:1H2O - ZnCO3:H2O = Zn+2 + CO3-2 + H2O - log_k -10.26 - delta_h -0 kJ + ZnCO3:H2O = Zn+2 + CO3-2 + H2O + log_k -10.26 + delta_h -0 kJ Otavite - CdCO3 = Cd+2 + CO3-2 - log_k -12 - delta_h -0.55 kJ + CdCO3 = Cd+2 + CO3-2 + log_k -12 + delta_h -0.55 kJ Hg2CO3 - Hg2CO3 = Hg2+2 + CO3-2 - log_k -16.05 - delta_h 45.14 kJ + Hg2CO3 = Hg2+2 + CO3-2 + log_k -16.05 + delta_h 45.14 kJ Hg3O2CO3 - Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2 - log_k -29.682 - delta_h -0 kJ + Hg3O2CO3 + 4 H2O = 3 Hg(OH)2 + 2 H+ + CO3-2 + log_k -29.682 + delta_h -0 kJ CuCO3 - CuCO3 = Cu+2 + CO3-2 - log_k -11.5 - delta_h -0 kJ + CuCO3 = Cu+2 + CO3-2 + log_k -11.5 + delta_h -0 kJ Malachite - Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2 - log_k -5.306 - delta_h 76.38 kJ + Cu2(OH)2CO3 + 2 H+ = 2 Cu+2 + 2 H2O + CO3-2 + log_k -5.306 + delta_h 76.38 kJ Azurite - Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2 - log_k -16.906 - delta_h -95.22 kJ + Cu3(OH)2(CO3)2 + 2 H+ = 3 Cu+2 + 2 H2O + 2 CO3-2 + log_k -16.906 + delta_h -95.22 kJ Ag2CO3 - Ag2CO3 = 2 Ag+ + CO3-2 - log_k -11.09 - delta_h 42.15 kJ + Ag2CO3 = 2 Ag+ + CO3-2 + log_k -11.09 + delta_h 42.15 kJ NiCO3 - NiCO3 = Ni+2 + CO3-2 - log_k -6.87 - delta_h -41.589 kJ + NiCO3 = Ni+2 + CO3-2 + log_k -6.87 + delta_h -41.589 kJ CoCO3 - CoCO3 = Co+2 + CO3-2 - log_k -9.98 - delta_h -12.7612 kJ + CoCO3 = Co+2 + CO3-2 + log_k -9.98 + delta_h -12.7612 kJ Siderite - FeCO3 = Fe+2 + CO3-2 - log_k -10.24 - delta_h -16 kJ + FeCO3 = Fe+2 + CO3-2 + log_k -10.24 + delta_h -16 kJ Rhodochrosite - MnCO3 = Mn+2 + CO3-2 - log_k -10.58 - delta_h -1.88 kJ + MnCO3 = Mn+2 + CO3-2 + log_k -10.58 + delta_h -1.88 kJ Rutherfordine - UO2CO3 = UO2+2 + CO3-2 - log_k -14.5 - delta_h -3.03 kJ + UO2CO3 = UO2+2 + CO3-2 + log_k -14.5 + delta_h -3.03 kJ Artinite - MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O - log_k 9.6 - delta_h -120.257 kJ + MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O + log_k 9.6 + delta_h -120.257 kJ Hydromagnesite - Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O - log_k -8.766 - delta_h -218.447 kJ + Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O + log_k -8.766 + delta_h -218.447 kJ Magnesite - MgCO3 = Mg+2 + CO3-2 - log_k -7.46 - delta_h 20 kJ + MgCO3 = Mg+2 + CO3-2 + log_k -7.46 + delta_h 20 kJ Nesquehonite - MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O - log_k -4.67 - delta_h -24.2212 kJ + MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O + log_k -4.67 + delta_h -24.2212 kJ Aragonite - CaCO3 = Ca+2 + CO3-2 - log_k -8.3 - delta_h -12 kJ + CaCO3 = Ca+2 + CO3-2 + log_k -8.3 + delta_h -12 kJ Calcite - CaCO3 = Ca+2 + CO3-2 - log_k -8.48 - delta_h -8 kJ + CaCO3 = Ca+2 + CO3-2 + log_k -8.48 + delta_h -8 kJ Dolomite(ordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -17.09 - delta_h -39.5 kJ + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -17.09 + delta_h -39.5 kJ Dolomite(disordered) - CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 - log_k -16.54 - delta_h -46.4 kJ + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + log_k -16.54 + delta_h -46.4 kJ Huntite - CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 - log_k -29.968 - delta_h -107.78 kJ + CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 + log_k -29.968 + delta_h -107.78 kJ Strontianite - SrCO3 = Sr+2 + CO3-2 - log_k -9.27 - delta_h -0 kJ + SrCO3 = Sr+2 + CO3-2 + log_k -9.27 + delta_h -0 kJ Witherite - BaCO3 = Ba+2 + CO3-2 - log_k -8.57 - delta_h 4 kJ + BaCO3 = Ba+2 + CO3-2 + log_k -8.57 + delta_h 4 kJ Thermonatrite - Na2CO3:H2O = 2 Na+ + CO3-2 + H2O - log_k 0.637 - delta_h -10.4799 kJ + Na2CO3:H2O = 2 Na+ + CO3-2 + H2O + log_k 0.637 + delta_h -10.4799 kJ TlNO3 - TlNO3 = Tl+ + NO3- - log_k -1.6127 - delta_h 42.44 kJ + TlNO3 = Tl+ + NO3- + log_k -1.6127 + delta_h 42.44 kJ Zn(NO3)2:6H2O - Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O - log_k 3.3153 - delta_h 24.5698 kJ + Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O + log_k 3.3153 + delta_h 24.5698 kJ Cu2(OH)3NO3 - Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- - log_k 9.251 - delta_h -72.5924 kJ + Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- + log_k 9.251 + delta_h -72.5924 kJ (Co(NH3)6)(NO3)3 - (Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3- - log_k 17.9343 - delta_h 1.59 kJ + (Co(NH3)6)(NO3)3 + 6 H+ = Co+3 + 6 NH4+ + 3 NO3- + log_k 17.9343 + delta_h 1.59 kJ (Co(NH3)5Cl)(NO3)2 - (Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3- - log_k 6.2887 - delta_h 6.4199 kJ + (Co(NH3)5Cl)(NO3)2 + 5 H+ = Co+3 + 5 NH4+ + Cl- + 2 NO3- + log_k 6.2887 + delta_h 6.4199 kJ UO2(NO3)2 - UO2(NO3)2 = UO2+2 + 2 NO3- - log_k 12.1476 - delta_h -83.3999 kJ + UO2(NO3)2 = UO2+2 + 2 NO3- + log_k 12.1476 + delta_h -83.3999 kJ UO2(NO3)2:2H2O - UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O - log_k 4.851 - delta_h -25.355 kJ + UO2(NO3)2:2H2O = UO2+2 + 2 NO3- + 2 H2O + log_k 4.851 + delta_h -25.355 kJ UO2(NO3)2:3H2O - UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O - log_k 3.39 - delta_h -9.1599 kJ + UO2(NO3)2:3H2O = UO2+2 + 2 NO3- + 3 H2O + log_k 3.39 + delta_h -9.1599 kJ UO2(NO3)2:6H2O - UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O - log_k 2.0464 - delta_h 20.8201 kJ + UO2(NO3)2:6H2O = UO2+2 + 2 NO3- + 6 H2O + log_k 2.0464 + delta_h 20.8201 kJ Pb(BO2)2 - Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 - log_k 6.5192 - delta_h -15.6119 kJ + Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 + log_k 6.5192 + delta_h -15.6119 kJ Zn(BO2)2 - Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 - log_k 8.29 - delta_h -0 kJ + Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 + log_k 8.29 + delta_h -0 kJ Cd(BO2)2 - Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 - log_k 9.84 - delta_h -0 kJ + Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 + log_k 9.84 + delta_h -0 kJ Co(BO2)2 - Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3 - log_k 27.0703 - delta_h -0 kJ + Co(BO2)2 + 2 H2O + 2 H+ = Co+2 + 2 H3BO3 + log_k 27.0703 + delta_h -0 kJ SnSO4 - SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2 - log_k -56.9747 - delta_h -0 kJ + SnSO4 + 2 H2O = Sn(OH)2 + 2 H+ + SO4-2 + log_k -56.9747 + delta_h -0 kJ Sn(SO4)2 - Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2 - log_k -15.2123 - delta_h -0 kJ + Sn(SO4)2 + 6 H2O = Sn(OH)6-2 + 6 H+ + 2 SO4-2 + log_k -15.2123 + delta_h -0 kJ Larnakite - PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O - log_k -0.4344 - delta_h -21.83 kJ + PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O + log_k -0.4344 + delta_h -21.83 kJ Pb3O2SO4 - Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O - log_k 10.6864 - delta_h -79.14 kJ + Pb3O2SO4 + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O + log_k 10.6864 + delta_h -79.14 kJ Pb4O3SO4 - Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O - log_k 21.8772 - delta_h -136.45 kJ + Pb4O3SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O + log_k 21.8772 + delta_h -136.45 kJ Anglesite - PbSO4 = Pb+2 + SO4-2 - log_k -7.79 - delta_h 12 kJ + PbSO4 = Pb+2 + SO4-2 + log_k -7.79 + delta_h 12 kJ Pb4(OH)6SO4 - Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O - log_k 21.1 - delta_h -0 kJ + Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O + log_k 21.1 + delta_h -0 kJ AlOHSO4 - AlOHSO4 + H+ = Al+3 + SO4-2 + H2O - log_k -3.23 - delta_h -0 kJ + AlOHSO4 + H+ = Al+3 + SO4-2 + H2O + log_k -3.23 + delta_h -0 kJ Al4(OH)10SO4 - Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O - log_k 22.7 - delta_h -0 kJ + Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O + log_k 22.7 + delta_h -0 kJ Tl2SO4 - Tl2SO4 = 2 Tl+ + SO4-2 - log_k -3.7868 - delta_h 33.1799 kJ + Tl2SO4 = 2 Tl+ + SO4-2 + log_k -3.7868 + delta_h 33.1799 kJ Zn2(OH)2SO4 - Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 - log_k 7.5 - delta_h -0 kJ + Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 + log_k 7.5 + delta_h -0 kJ Zn4(OH)6SO4 - Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ + Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ Zn3O(SO4)2 - Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O - log_k 18.9135 - delta_h -258.08 kJ + Zn3O(SO4)2 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O + log_k 18.9135 + delta_h -258.08 kJ Zincosite - ZnSO4 = Zn+2 + SO4-2 - log_k 3.9297 - delta_h -82.586 kJ + ZnSO4 = Zn+2 + SO4-2 + log_k 3.9297 + delta_h -82.586 kJ ZnSO4:1H2O - ZnSO4:H2O = Zn+2 + SO4-2 + H2O - log_k -0.638 - delta_h -44.0699 kJ + ZnSO4:H2O = Zn+2 + SO4-2 + H2O + log_k -0.638 + delta_h -44.0699 kJ Bianchite - ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O - log_k -1.765 - delta_h -0.6694 kJ + ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O + log_k -1.765 + delta_h -0.6694 kJ Goslarite - ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O - log_k -2.0112 - delta_h 14.21 kJ + ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O + log_k -2.0112 + delta_h 14.21 kJ Cd3(OH)4SO4 - Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 - log_k 22.56 - delta_h -0 kJ + Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 + log_k 22.56 + delta_h -0 kJ Cd3(OH)2(SO4)2 - Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 - log_k 6.71 - delta_h -0 kJ + Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 + log_k 6.71 + delta_h -0 kJ Cd4(OH)6SO4 - Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 - log_k 28.4 - delta_h -0 kJ + Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 + log_k 28.4 + delta_h -0 kJ CdSO4 - CdSO4 = Cd+2 + SO4-2 - log_k -0.1722 - delta_h -51.98 kJ + CdSO4 = Cd+2 + SO4-2 + log_k -0.1722 + delta_h -51.98 kJ CdSO4:1H2O - CdSO4:H2O = Cd+2 + SO4-2 + H2O - log_k -1.7261 - delta_h -31.5399 kJ + CdSO4:H2O = Cd+2 + SO4-2 + H2O + log_k -1.7261 + delta_h -31.5399 kJ CdSO4:2.67H2O - CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O - log_k -1.873 - delta_h -17.9912 kJ + CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O + log_k -1.873 + delta_h -17.9912 kJ Hg2SO4 - Hg2SO4 = Hg2+2 + SO4-2 - log_k -6.13 - delta_h 5.4 kJ + Hg2SO4 = Hg2+2 + SO4-2 + log_k -6.13 + delta_h 5.4 kJ HgSO4 - HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+ - log_k -9.4189 - delta_h 14.6858 kJ + HgSO4 + 2 H2O = Hg(OH)2 + SO4-2 + 2 H+ + log_k -9.4189 + delta_h 14.6858 kJ Cu2SO4 - Cu2SO4 = 2 Cu+ + SO4-2 - log_k -1.95 - delta_h -19.079 kJ + Cu2SO4 = 2 Cu+ + SO4-2 + log_k -1.95 + delta_h -19.079 kJ Antlerite - Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 - log_k 8.788 - delta_h -0 kJ + Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 + log_k 8.788 + delta_h -0 kJ Brochantite - Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 - log_k 15.222 - delta_h -202.86 kJ + Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 + log_k 15.222 + delta_h -202.86 kJ Langite - Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 - log_k 17.4886 - delta_h -165.55 kJ + Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 + log_k 17.4886 + delta_h -165.55 kJ CuOCuSO4 - CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 - log_k 10.3032 - delta_h -137.777 kJ + CuOCuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 + log_k 10.3032 + delta_h -137.777 kJ CuSO4 - CuSO4 = Cu+2 + SO4-2 - log_k 2.9395 - delta_h -73.04 kJ + CuSO4 = Cu+2 + SO4-2 + log_k 2.9395 + delta_h -73.04 kJ Chalcanthite - CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O - log_k -2.64 - delta_h 6.025 kJ + CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O + log_k -2.64 + delta_h 6.025 kJ Ag2SO4 - Ag2SO4 = 2 Ag+ + SO4-2 - log_k -4.82 - delta_h 17 kJ + Ag2SO4 = 2 Ag+ + SO4-2 + log_k -4.82 + delta_h 17 kJ Ni4(OH)6SO4 - Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O - log_k 32 - delta_h -0 kJ + Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O + log_k 32 + delta_h -0 kJ Retgersite - NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O - log_k -2.04 - delta_h 4.6024 kJ + NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O + log_k -2.04 + delta_h 4.6024 kJ Morenosite - NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O - log_k -2.1449 - delta_h 12.1802 kJ + NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O + log_k -2.1449 + delta_h 12.1802 kJ CoSO4 - CoSO4 = Co+2 + SO4-2 - log_k 2.8024 - delta_h -79.277 kJ + CoSO4 = Co+2 + SO4-2 + log_k 2.8024 + delta_h -79.277 kJ CoSO4:6H2O - CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O - log_k -2.4726 - delta_h 1.0801 kJ + CoSO4:6H2O = Co+2 + SO4-2 + 6 H2O + log_k -2.4726 + delta_h 1.0801 kJ Melanterite - FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O - log_k -2.209 - delta_h 20.5 kJ + FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O + log_k -2.209 + delta_h 20.5 kJ Fe2(SO4)3 - Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 - log_k -3.7343 - delta_h -242.028 kJ + Fe2(SO4)3 = 2 Fe+3 + 3 SO4-2 + log_k -3.7343 + delta_h -242.028 kJ H-Jarosite - (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O - log_k -12.1 - delta_h -230.748 kJ + (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O + log_k -12.1 + delta_h -230.748 kJ Na-Jarosite - NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O - log_k -11.2 - delta_h -151.377 kJ + NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -11.2 + delta_h -151.377 kJ K-Jarosite - KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O - log_k -14.8 - delta_h -130.875 kJ + KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O + log_k -14.8 + delta_h -130.875 kJ MnSO4 - MnSO4 = Mn+2 + SO4-2 - log_k 2.5831 - delta_h -64.8401 kJ + MnSO4 = Mn+2 + SO4-2 + log_k 2.5831 + delta_h -64.8401 kJ Mn2(SO4)3 - Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 - log_k -5.711 - delta_h -163.427 kJ + Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 + log_k -5.711 + delta_h -163.427 kJ VOSO4 - VOSO4 = VO+2 + SO4-2 - log_k 3.6097 - delta_h -86.7401 kJ + VOSO4 = VO+2 + SO4-2 + log_k 3.6097 + delta_h -86.7401 kJ Epsomite - MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O - log_k -2.1265 - delta_h 11.5601 kJ + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -2.1265 + delta_h 11.5601 kJ Anhydrite - CaSO4 = Ca+2 + SO4-2 - log_k -4.36 - delta_h -7.2 kJ + CaSO4 = Ca+2 + SO4-2 + log_k -4.36 + delta_h -7.2 kJ Gypsum - CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - log_k -4.61 - delta_h 1 kJ + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + log_k -4.61 + delta_h 1 kJ Celestite - SrSO4 = Sr+2 + SO4-2 - log_k -6.62 - delta_h 2 kJ + SrSO4 = Sr+2 + SO4-2 + log_k -6.62 + delta_h 2 kJ Barite - BaSO4 = Ba+2 + SO4-2 - log_k -9.98 - delta_h 23 kJ + BaSO4 = Ba+2 + SO4-2 + log_k -9.98 + delta_h 23 kJ Mirabilite - Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O - log_k -1.114 - delta_h 79.4416 kJ + Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O + log_k -1.114 + delta_h 79.4416 kJ Thenardite - Na2SO4 = 2 Na+ + SO4-2 - log_k 0.3217 - delta_h -9.121 kJ + Na2SO4 = 2 Na+ + SO4-2 + log_k 0.3217 + delta_h -9.121 kJ K-Alum - KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O - log_k -5.17 - delta_h 30.2085 kJ + KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O + log_k -5.17 + delta_h 30.2085 kJ Alunite - KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O - log_k -1.4 - delta_h -210 kJ + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + log_k -1.4 + delta_h -210 kJ (NH4)2CrO4 - (NH4)2CrO4 = CrO4-2 + 2 NH4+ - log_k 0.4046 - delta_h 9.163 kJ + (NH4)2CrO4 = CrO4-2 + 2 NH4+ + log_k 0.4046 + delta_h 9.163 kJ PbCrO4 - PbCrO4 = Pb+2 + CrO4-2 - log_k -12.6 - delta_h 44.18 kJ + PbCrO4 = Pb+2 + CrO4-2 + log_k -12.6 + delta_h 44.18 kJ Tl2CrO4 - Tl2CrO4 = 2 Tl+ + CrO4-2 - log_k -12.01 - delta_h 74.27 kJ + Tl2CrO4 = 2 Tl+ + CrO4-2 + log_k -12.01 + delta_h 74.27 kJ Hg2CrO4 - Hg2CrO4 = Hg2+2 + CrO4-2 - log_k -8.7 - delta_h -0 kJ + Hg2CrO4 = Hg2+2 + CrO4-2 + log_k -8.7 + delta_h -0 kJ CuCrO4 - CuCrO4 = Cu+2 + CrO4-2 - log_k -5.44 - delta_h -0 kJ + CuCrO4 = Cu+2 + CrO4-2 + log_k -5.44 + delta_h -0 kJ Ag2CrO4 - Ag2CrO4 = 2 Ag+ + CrO4-2 - log_k -11.59 - delta_h 62 kJ + Ag2CrO4 = 2 Ag+ + CrO4-2 + log_k -11.59 + delta_h 62 kJ MgCrO4 - MgCrO4 = CrO4-2 + Mg+2 - log_k 5.3801 - delta_h -88.9518 kJ + MgCrO4 = CrO4-2 + Mg+2 + log_k 5.3801 + delta_h -88.9518 kJ CaCrO4 - CaCrO4 = Ca+2 + CrO4-2 - log_k -2.2657 - delta_h -26.945 kJ + CaCrO4 = Ca+2 + CrO4-2 + log_k -2.2657 + delta_h -26.945 kJ SrCrO4 - SrCrO4 = Sr+2 + CrO4-2 - log_k -4.65 - delta_h -10.1253 kJ + SrCrO4 = Sr+2 + CrO4-2 + log_k -4.65 + delta_h -10.1253 kJ BaCrO4 - BaCrO4 = Ba+2 + CrO4-2 - log_k -9.67 - delta_h 33 kJ + BaCrO4 = Ba+2 + CrO4-2 + log_k -9.67 + delta_h 33 kJ Li2CrO4 - Li2CrO4 = CrO4-2 + 2 Li+ - log_k 4.8568 - delta_h -45.2792 kJ + Li2CrO4 = CrO4-2 + 2 Li+ + log_k 4.8568 + delta_h -45.2792 kJ Na2CrO4 - Na2CrO4 = CrO4-2 + 2 Na+ - log_k 2.9302 - delta_h -19.6301 kJ + Na2CrO4 = CrO4-2 + 2 Na+ + log_k 2.9302 + delta_h -19.6301 kJ Na2Cr2O7 - Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+ - log_k -9.8953 - delta_h 22.1961 kJ + Na2Cr2O7 + H2O = 2 CrO4-2 + 2 Na+ + 2 H+ + log_k -9.8953 + delta_h 22.1961 kJ K2CrO4 - K2CrO4 = CrO4-2 + 2 K+ - log_k -0.5134 - delta_h 18.2699 kJ + K2CrO4 = CrO4-2 + 2 K+ + log_k -0.5134 + delta_h 18.2699 kJ K2Cr2O7 - K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+ - log_k -17.2424 - delta_h 80.7499 kJ + K2Cr2O7 + H2O = 2 CrO4-2 + 2 K+ + 2 H+ + log_k -17.2424 + delta_h 80.7499 kJ Hg2SeO3 - Hg2SeO3 + H+ = Hg2+2 + HSeO3- - log_k -4.657 - delta_h -0 kJ + Hg2SeO3 + H+ = Hg2+2 + HSeO3- + log_k -4.657 + delta_h -0 kJ HgSeO3 - HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3- - log_k -12.43 - delta_h -0 kJ + HgSeO3 + 2 H2O = Hg(OH)2 + H+ + HSeO3- + log_k -12.43 + delta_h -0 kJ Ag2SeO3 - Ag2SeO3 + H+ = 2 Ag+ + HSeO3- - log_k -7.15 - delta_h 39.68 kJ + Ag2SeO3 + H+ = 2 Ag+ + HSeO3- + log_k -7.15 + delta_h 39.68 kJ CuSeO3:2H2O - CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O - log_k 0.5116 - delta_h -36.861 kJ + CuSeO3:2H2O + H+ = Cu+2 + HSeO3- + 2 H2O + log_k 0.5116 + delta_h -36.861 kJ NiSeO3:2H2O - NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O - log_k 2.8147 - delta_h -31.0034 kJ + NiSeO3:2H2O + H+ = HSeO3- + Ni+2 + 2 H2O + log_k 2.8147 + delta_h -31.0034 kJ CoSeO3 - CoSeO3 + H+ = Co+2 + HSeO3- - log_k 1.32 - delta_h -0 kJ + CoSeO3 + H+ = Co+2 + HSeO3- + log_k 1.32 + delta_h -0 kJ Fe2(SeO3)3:2H2O - Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O - log_k -20.6262 - delta_h -0 kJ + Fe2(SeO3)3:2H2O + 3 H+ = 3 HSeO3- + 2 Fe+3 + 2 H2O + log_k -20.6262 + delta_h -0 kJ Fe2(OH)4SeO3 - Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O - log_k 1.5539 - delta_h -0 kJ + Fe2(OH)4SeO3 + 5 H+ = HSeO3- + 2 Fe+3 + 4 H2O + log_k 1.5539 + delta_h -0 kJ MnSeO3 - MnSeO3 + H+ = Mn+2 + HSeO3- - log_k 1.13 - delta_h -0 kJ + MnSeO3 + H+ = Mn+2 + HSeO3- + log_k 1.13 + delta_h -0 kJ MnSeO3:2H2O - MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O - log_k 0.9822 - delta_h 8.4935 kJ + MnSeO3:2H2O + H+ = HSeO3- + Mn+2 + 2 H2O + log_k 0.9822 + delta_h 8.4935 kJ MgSeO3:6H2O - MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O - log_k 3.0554 - delta_h 5.23 kJ + MgSeO3:6H2O + H+ = Mg+2 + HSeO3- + 6 H2O + log_k 3.0554 + delta_h 5.23 kJ CaSeO3:2H2O - CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O - log_k 2.8139 - delta_h -19.4556 kJ + CaSeO3:2H2O + H+ = HSeO3- + Ca+2 + 2 H2O + log_k 2.8139 + delta_h -19.4556 kJ SrSeO3 - SrSeO3 + H+ = Sr+2 + HSeO3- - log_k 2.3 - delta_h -0 kJ + SrSeO3 + H+ = Sr+2 + HSeO3- + log_k 2.3 + delta_h -0 kJ BaSeO3 - BaSeO3 + H+ = Ba+2 + HSeO3- - log_k 1.83 - delta_h 11.98 kJ + BaSeO3 + H+ = Ba+2 + HSeO3- + log_k 1.83 + delta_h 11.98 kJ Na2SeO3:5H2O - Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O - log_k 10.3 - delta_h -0 kJ + Na2SeO3:5H2O + H+ = 2 Na+ + HSeO3- + 5 H2O + log_k 10.3 + delta_h -0 kJ PbSeO4 - PbSeO4 = Pb+2 + SeO4-2 - log_k -6.84 - delta_h 15 kJ + PbSeO4 = Pb+2 + SeO4-2 + log_k -6.84 + delta_h 15 kJ Tl2SeO4 - Tl2SeO4 = 2 Tl+ + SeO4-2 - log_k -4.1 - delta_h 43 kJ + Tl2SeO4 = 2 Tl+ + SeO4-2 + log_k -4.1 + delta_h 43 kJ ZnSeO4:6H2O - ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O - log_k -1.52 - delta_h -0 kJ + ZnSeO4:6H2O = Zn+2 + SeO4-2 + 6 H2O + log_k -1.52 + delta_h -0 kJ CdSeO4:2H2O - CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O - log_k -1.85 - delta_h -0 kJ + CdSeO4:2H2O = Cd+2 + SeO4-2 + 2 H2O + log_k -1.85 + delta_h -0 kJ Ag2SeO4 - Ag2SeO4 = 2 Ag+ + SeO4-2 - log_k -8.91 - delta_h -43.5 kJ + Ag2SeO4 = 2 Ag+ + SeO4-2 + log_k -8.91 + delta_h -43.5 kJ CuSeO4:5H2O - CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O - log_k -2.44 - delta_h -0 kJ + CuSeO4:5H2O = Cu+2 + SeO4-2 + 5 H2O + log_k -2.44 + delta_h -0 kJ NiSeO4:6H2O - NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O - log_k -1.52 - delta_h -0 kJ + NiSeO4:6H2O = Ni+2 + SeO4-2 + 6 H2O + log_k -1.52 + delta_h -0 kJ CoSeO4:6H2O - CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O - log_k -1.53 - delta_h -0 kJ + CoSeO4:6H2O = Co+2 + SeO4-2 + 6 H2O + log_k -1.53 + delta_h -0 kJ MnSeO4:5H2O - MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O - log_k -2.05 - delta_h -0 kJ + MnSeO4:5H2O = Mn+2 + SeO4-2 + 5 H2O + log_k -2.05 + delta_h -0 kJ UO2SeO4:4H2O - UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O - log_k -2.25 - delta_h -0 kJ + UO2SeO4:4H2O = UO2+2 + SeO4-2 + 4 H2O + log_k -2.25 + delta_h -0 kJ MgSeO4:6H2O - MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O - log_k -1.2 - delta_h -0 kJ + MgSeO4:6H2O = Mg+2 + SeO4-2 + 6 H2O + log_k -1.2 + delta_h -0 kJ CaSeO4:2H2O - CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O - log_k -3.02 - delta_h -8.3 kJ + CaSeO4:2H2O = Ca+2 + SeO4-2 + 2 H2O + log_k -3.02 + delta_h -8.3 kJ SrSeO4 - SrSeO4 = Sr+2 + SeO4-2 - log_k -4.4 - delta_h 0.4 kJ + SrSeO4 = Sr+2 + SeO4-2 + log_k -4.4 + delta_h 0.4 kJ BaSeO4 - BaSeO4 = Ba+2 + SeO4-2 - log_k -7.46 - delta_h 22 kJ + BaSeO4 = Ba+2 + SeO4-2 + log_k -7.46 + delta_h 22 kJ BeSeO4:4H2O - BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O - log_k -2.94 - delta_h -0 kJ + BeSeO4:4H2O = Be+2 + SeO4-2 + 4 H2O + log_k -2.94 + delta_h -0 kJ Na2SeO4 - Na2SeO4 = 2 Na+ + SeO4-2 - log_k 1.28 - delta_h -0 kJ + Na2SeO4 = 2 Na+ + SeO4-2 + log_k 1.28 + delta_h -0 kJ K2SeO4 - K2SeO4 = 2 K+ + SeO4-2 - log_k -0.73 - delta_h -0 kJ + K2SeO4 = 2 K+ + SeO4-2 + log_k -0.73 + delta_h -0 kJ (NH4)2SeO4 - (NH4)2SeO4 = 2 NH4+ + SeO4-2 - log_k 0.45 - delta_h -0 kJ + (NH4)2SeO4 = 2 NH4+ + SeO4-2 + log_k 0.45 + delta_h -0 kJ H2MoO4 - H2MoO4 = MoO4-2 + 2 H+ - log_k -12.8765 - delta_h 49 kJ + H2MoO4 = MoO4-2 + 2 H+ + log_k -12.8765 + delta_h 49 kJ PbMoO4 - PbMoO4 = Pb+2 + MoO4-2 - log_k -15.62 - delta_h 53.93 kJ + PbMoO4 = Pb+2 + MoO4-2 + log_k -15.62 + delta_h 53.93 kJ Al2(MoO4)3 - Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3 - log_k 2.3675 - delta_h -260.8 kJ + Al2(MoO4)3 = 3 MoO4-2 + 2 Al+3 + log_k 2.3675 + delta_h -260.8 kJ Tl2MoO4 - Tl2MoO4 = MoO4-2 + 2 Tl+ - log_k -7.9887 - delta_h -0 kJ + Tl2MoO4 = MoO4-2 + 2 Tl+ + log_k -7.9887 + delta_h -0 kJ ZnMoO4 - ZnMoO4 = MoO4-2 + Zn+2 - log_k -10.1254 - delta_h -10.6901 kJ + ZnMoO4 = MoO4-2 + Zn+2 + log_k -10.1254 + delta_h -10.6901 kJ CdMoO4 - CdMoO4 = MoO4-2 + Cd+2 - log_k -14.1497 - delta_h 19.48 kJ + CdMoO4 = MoO4-2 + Cd+2 + log_k -14.1497 + delta_h 19.48 kJ CuMoO4 - CuMoO4 = MoO4-2 + Cu+2 - log_k -13.0762 - delta_h 12.2 kJ + CuMoO4 = MoO4-2 + Cu+2 + log_k -13.0762 + delta_h 12.2 kJ Ag2MoO4 - Ag2MoO4 = 2 Ag+ + MoO4-2 - log_k -11.55 - delta_h 52.7 kJ + Ag2MoO4 = 2 Ag+ + MoO4-2 + log_k -11.55 + delta_h 52.7 kJ NiMoO4 - NiMoO4 = MoO4-2 + Ni+2 - log_k -11.1421 - delta_h 1.3 kJ + NiMoO4 = MoO4-2 + Ni+2 + log_k -11.1421 + delta_h 1.3 kJ CoMoO4 - CoMoO4 = MoO4-2 + Co+2 - log_k -7.7609 - delta_h -23.3999 kJ + CoMoO4 = MoO4-2 + Co+2 + log_k -7.7609 + delta_h -23.3999 kJ FeMoO4 - FeMoO4 = MoO4-2 + Fe+2 - log_k -10.091 - delta_h -11.1 kJ + FeMoO4 = MoO4-2 + Fe+2 + log_k -10.091 + delta_h -11.1 kJ BeMoO4 - BeMoO4 = MoO4-2 + Be+2 - log_k -1.7817 - delta_h -56.4 kJ + BeMoO4 = MoO4-2 + Be+2 + log_k -1.7817 + delta_h -56.4 kJ MgMoO4 - MgMoO4 = Mg+2 + MoO4-2 - log_k -1.85 - delta_h -0 kJ + MgMoO4 = Mg+2 + MoO4-2 + log_k -1.85 + delta_h -0 kJ CaMoO4 - CaMoO4 = Ca+2 + MoO4-2 - log_k -7.95 - delta_h -2 kJ + CaMoO4 = Ca+2 + MoO4-2 + log_k -7.95 + delta_h -2 kJ BaMoO4 - BaMoO4 = MoO4-2 + Ba+2 - log_k -6.9603 - delta_h 10.96 kJ + BaMoO4 = MoO4-2 + Ba+2 + log_k -6.9603 + delta_h 10.96 kJ Li2MoO4 - Li2MoO4 = MoO4-2 + 2 Li+ - log_k 2.4416 - delta_h -33.9399 kJ + Li2MoO4 = MoO4-2 + 2 Li+ + log_k 2.4416 + delta_h -33.9399 kJ Na2MoO4 - Na2MoO4 = MoO4-2 + 2 Na+ - log_k 1.4901 - delta_h -9.98 kJ + Na2MoO4 = MoO4-2 + 2 Na+ + log_k 1.4901 + delta_h -9.98 kJ Na2MoO4:2H2O - Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O - log_k 1.224 - delta_h -0 kJ + Na2MoO4:2H2O = MoO4-2 + 2 Na+ + 2 H2O + log_k 1.224 + delta_h -0 kJ Na2Mo2O7 - Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+ - log_k -16.5966 - delta_h 56.2502 kJ + Na2Mo2O7 + H2O = 2 MoO4-2 + 2 Na+ + 2 H+ + log_k -16.5966 + delta_h 56.2502 kJ K2MoO4 - K2MoO4 = MoO4-2 + 2 K+ - log_k 3.2619 - delta_h -3.38 kJ + K2MoO4 = MoO4-2 + 2 K+ + log_k 3.2619 + delta_h -3.38 kJ PbHPO4 - PbHPO4 = Pb+2 + H+ + PO4-3 - log_k -23.805 - delta_h -0 kJ + PbHPO4 = Pb+2 + H+ + PO4-3 + log_k -23.805 + delta_h -0 kJ Pb3(PO4)2 - Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3 - log_k -43.53 - delta_h -0 kJ + Pb3(PO4)2 = 3 Pb+2 + 2 PO4-3 + log_k -43.53 + delta_h -0 kJ Pyromorphite - Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- - log_k -84.43 - delta_h -0 kJ + Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- + log_k -84.43 + delta_h -0 kJ Hydroxylpyromorphite - Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O - log_k -62.79 - delta_h -0 kJ + Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O + log_k -62.79 + delta_h -0 kJ Plumbgummite - PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O - log_k -32.79 - delta_h -0 kJ + PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O + log_k -32.79 + delta_h -0 kJ Hinsdalite - PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O - log_k -2.5 - delta_h -0 kJ + PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O + log_k -2.5 + delta_h -0 kJ Tsumebite - Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O - log_k -9.79 - delta_h -0 kJ + Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O + log_k -9.79 + delta_h -0 kJ Zn3(PO4)2:4H2O - Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O - log_k -35.42 - delta_h -0 kJ + Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O + log_k -35.42 + delta_h -0 kJ Cd3(PO4)2 - Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 - log_k -32.6 - delta_h -0 kJ + Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 + log_k -32.6 + delta_h -0 kJ Hg2HPO4 - Hg2HPO4 = Hg2+2 + H+ + PO4-3 - log_k -24.775 - delta_h -0 kJ + Hg2HPO4 = Hg2+2 + H+ + PO4-3 + log_k -24.775 + delta_h -0 kJ Cu3(PO4)2 - Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 - log_k -36.85 - delta_h -0 kJ + Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 + log_k -36.85 + delta_h -0 kJ Cu3(PO4)2:3H2O - Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O - log_k -35.12 - delta_h -0 kJ + Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O + log_k -35.12 + delta_h -0 kJ Ag3PO4 - Ag3PO4 = 3 Ag+ + PO4-3 - log_k -17.59 - delta_h -0 kJ + Ag3PO4 = 3 Ag+ + PO4-3 + log_k -17.59 + delta_h -0 kJ Ni3(PO4)2 - Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 - log_k -31.3 - delta_h -0 kJ + Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 + log_k -31.3 + delta_h -0 kJ CoHPO4 - CoHPO4 = Co+2 + PO4-3 + H+ - log_k -19.0607 - delta_h -0 kJ + CoHPO4 = Co+2 + PO4-3 + H+ + log_k -19.0607 + delta_h -0 kJ Co3(PO4)2 - Co3(PO4)2 = 3 Co+2 + 2 PO4-3 - log_k -34.6877 - delta_h -0 kJ + Co3(PO4)2 = 3 Co+2 + 2 PO4-3 + log_k -34.6877 + delta_h -0 kJ Vivianite - Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O - log_k -36 - delta_h -0 kJ + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + log_k -36 + delta_h -0 kJ Strengite - FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O - log_k -26.4 - delta_h -9.3601 kJ + FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O + log_k -26.4 + delta_h -9.3601 kJ Mn3(PO4)2 - Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 - log_k -23.827 - delta_h 8.8701 kJ + Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 + log_k -23.827 + delta_h 8.8701 kJ MnHPO4 - MnHPO4 = Mn+2 + PO4-3 + H+ - log_k -25.4 - delta_h -0 kJ + MnHPO4 = Mn+2 + PO4-3 + H+ + log_k -25.4 + delta_h -0 kJ (VO)3(PO4)2 - (VO)3(PO4)2 = 3 VO+2 + 2 PO4-3 - log_k -25.1 - delta_h -0 kJ + (VO)3(PO4)2 = 3 VO+2 + 2 PO4-3 + log_k -25.1 + delta_h -0 kJ Mg3(PO4)2 - Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3 - log_k -23.28 - delta_h -0 kJ + Mg3(PO4)2 = 3 Mg+2 + 2 PO4-3 + log_k -23.28 + delta_h -0 kJ MgHPO4:3H2O - MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O - log_k -18.175 - delta_h -0 kJ + MgHPO4:3H2O = Mg+2 + H+ + PO4-3 + 3 H2O + log_k -18.175 + delta_h -0 kJ FCO3Apatite - Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- - log_k -114.4 - delta_h 164.808 kJ + Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- + log_k -114.4 + delta_h 164.808 kJ Hydroxylapatite - Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O - log_k -44.333 - delta_h -0 kJ + Ca5(PO4)3OH + H+ = 5 Ca+2 + 3 PO4-3 + H2O + log_k -44.333 + delta_h -0 kJ CaHPO4:2H2O - CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O - log_k -18.995 - delta_h 23 kJ + CaHPO4:2H2O = Ca+2 + H+ + PO4-3 + 2 H2O + log_k -18.995 + delta_h 23 kJ CaHPO4 - CaHPO4 = Ca+2 + H+ + PO4-3 - log_k -19.275 - delta_h 31 kJ + CaHPO4 = Ca+2 + H+ + PO4-3 + log_k -19.275 + delta_h 31 kJ Ca3(PO4)2(beta) - Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3 - log_k -28.92 - delta_h 54 kJ + Ca3(PO4)2 = 3 Ca+2 + 2 PO4-3 + log_k -28.92 + delta_h 54 kJ Ca4H(PO4)3:3H2O - Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O - log_k -47.08 - delta_h -0 kJ + Ca4H(PO4)3:3H2O = 4 Ca+2 + H+ + 3 PO4-3 + 3 H2O + log_k -47.08 + delta_h -0 kJ SrHPO4 - SrHPO4 = Sr+2 + H+ + PO4-3 - log_k -19.295 - delta_h -0 kJ + SrHPO4 = Sr+2 + H+ + PO4-3 + log_k -19.295 + delta_h -0 kJ BaHPO4 - BaHPO4 = Ba+2 + H+ + PO4-3 - log_k -19.775 - delta_h -0 kJ + BaHPO4 = Ba+2 + H+ + PO4-3 + log_k -19.775 + delta_h -0 kJ U(HPO4)2:4H2O - U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O - log_k -51.584 - delta_h 16.0666 kJ + U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O + log_k -51.584 + delta_h 16.0666 kJ (UO2)3(PO4)2 - (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3 - log_k -49.4 - delta_h 397.062 kJ + (UO2)3(PO4)2 = 3 UO2+2 + 2 PO4-3 + log_k -49.4 + delta_h 397.062 kJ UO2HPO4 - UO2HPO4 = UO2+2 + H+ + PO4-3 - log_k -24.225 - delta_h -0 kJ + UO2HPO4 = UO2+2 + H+ + PO4-3 + log_k -24.225 + delta_h -0 kJ Uramphite - (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3 - log_k -51.749 - delta_h 40.5848 kJ + (NH4)2(UO2)2(PO4)2 = 2 UO2+2 + 2 NH4+ + 2 PO4-3 + log_k -51.749 + delta_h 40.5848 kJ Przhevalskite - Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3 - log_k -44.365 - delta_h -46.024 kJ + Pb(UO2)2(PO4)2 = 2 UO2+2 + Pb+2 + 2 PO4-3 + log_k -44.365 + delta_h -46.024 kJ Torbernite - Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3 - log_k -45.279 - delta_h -66.5256 kJ + Cu(UO2)2(PO4)2 = 2 UO2+2 + Cu+2 + 2 PO4-3 + log_k -45.279 + delta_h -66.5256 kJ Bassetite - Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3 - log_k -44.485 - delta_h -83.2616 kJ + Fe(UO2)2(PO4)2 = 2 UO2+2 + Fe+2 + 2 PO4-3 + log_k -44.485 + delta_h -83.2616 kJ Saleeite - Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3 - log_k -43.646 - delta_h -84.4331 kJ + Mg(UO2)2(PO4)2 = 2 UO2+2 + Mg+2 + 2 PO4-3 + log_k -43.646 + delta_h -84.4331 kJ Ningyoite - CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O - log_k -53.906 - delta_h -9.4977 kJ + CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O + log_k -53.906 + delta_h -9.4977 kJ H-Autunite - H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3 - log_k -47.931 - delta_h -15.0624 kJ + H2(UO2)2(PO4)2 = 2 UO2+2 + 2 H+ + 2 PO4-3 + log_k -47.931 + delta_h -15.0624 kJ Autunite - Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3 - log_k -43.927 - delta_h -59.9986 kJ + Ca(UO2)2(PO4)2 = 2 UO2+2 + Ca+2 + 2 PO4-3 + log_k -43.927 + delta_h -59.9986 kJ Sr-Autunite - Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3 - log_k -44.457 - delta_h -54.6012 kJ + Sr(UO2)2(PO4)2 = 2 UO2+2 + Sr+2 + 2 PO4-3 + log_k -44.457 + delta_h -54.6012 kJ Na-Autunite - Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3 - log_k -47.409 - delta_h -1.9246 kJ + Na2(UO2)2(PO4)2 = 2 UO2+2 + 2 Na+ + 2 PO4-3 + log_k -47.409 + delta_h -1.9246 kJ K-Autunite - K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3 - log_k -48.244 - delta_h 24.5182 kJ + K2(UO2)2(PO4)2 = 2 UO2+2 + 2 K+ + 2 PO4-3 + log_k -48.244 + delta_h 24.5182 kJ Uranocircite - Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3 - log_k -44.631 - delta_h -42.2584 kJ + Ba(UO2)2(PO4)2 = 2 UO2+2 + Ba+2 + 2 PO4-3 + log_k -44.631 + delta_h -42.2584 kJ Pb3(AsO4)2 - Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4 - log_k 5.8 - delta_h -0 kJ + Pb3(AsO4)2 + 6 H+ = 3 Pb+2 + 2 H3AsO4 + log_k 5.8 + delta_h -0 kJ AlAsO4:2H2O - AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O - log_k 4.8 - delta_h -0 kJ + AlAsO4:2H2O + 3 H+ = Al+3 + H3AsO4 + 2 H2O + log_k 4.8 + delta_h -0 kJ Zn3(AsO4)2:2.5H2O - Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O - log_k 13.65 - delta_h -0 kJ + Zn3(AsO4)2:2.5H2O + 6 H+ = 3 Zn+2 + 2 H3AsO4 + 2.5 H2O + log_k 13.65 + delta_h -0 kJ Cu3(AsO4)2:2H2O - Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O - log_k 6.1 - delta_h -0 kJ + Cu3(AsO4)2:2H2O + 6 H+ = 3 Cu+2 + 2 H3AsO4 + 2 H2O + log_k 6.1 + delta_h -0 kJ Ag3AsO3 - Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3 - log_k 2.1573 - delta_h -0 kJ + Ag3AsO3 + 3 H+ = 3 Ag+ + H3AsO3 + log_k 2.1573 + delta_h -0 kJ Ag3AsO4 - Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4 - log_k -2.7867 - delta_h -0 kJ + Ag3AsO4 + 3 H+ = 3 Ag+ + H3AsO4 + log_k -2.7867 + delta_h -0 kJ Ni3(AsO4)2:8H2O - Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O - log_k 15.7 - delta_h -0 kJ + Ni3(AsO4)2:8H2O + 6 H+ = 3 Ni+2 + 2 H3AsO4 + 8 H2O + log_k 15.7 + delta_h -0 kJ Co3(AsO4)2 - Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4 - log_k 13.0341 - delta_h -0 kJ + Co3(AsO4)2 + 6 H+ = 3 Co+2 + 2 H3AsO4 + log_k 13.0341 + delta_h -0 kJ FeAsO4:2H2O - FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O - log_k 0.4 - delta_h -0 kJ + FeAsO4:2H2O + 3 H+ = Fe+3 + H3AsO4 + 2 H2O + log_k 0.4 + delta_h -0 kJ Mn3(AsO4)2:8H2O - Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O - log_k 12.5 - delta_h -0 kJ + Mn3(AsO4)2:8H2O + 6 H+ = 3 Mn+2 + 2 H3AsO4 + 8 H2O + log_k 12.5 + delta_h -0 kJ Ca3(AsO4)2:4H2O - Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O - log_k 22.3 - delta_h -0 kJ + Ca3(AsO4)2:4H2O + 6 H+ = 3 Ca+2 + 2 H3AsO4 + 4 H2O + log_k 22.3 + delta_h -0 kJ Ba3(AsO4)2 - Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4 - log_k -8.91 - delta_h 11.0458 kJ + Ba3(AsO4)2 + 6 H+ = 3 Ba+2 + 2 H3AsO4 + log_k -8.91 + delta_h 11.0458 kJ #NH4VO3 -# NH4VO3 + 2H+ = 2VO2+ + H2O -# log_k 3.8 -# delta_h 30 kJ +# NH4VO3 + 2H+ = 2VO2+ + H2O +# log_k 3.8 +# delta_h 30 kJ Pb3(VO4)2 - Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O - log_k 6.14 - delta_h -72.6342 kJ + Pb3(VO4)2 + 8 H+ = 3 Pb+2 + 2 VO2+ + 4 H2O + log_k 6.14 + delta_h -72.6342 kJ Pb2V2O7 - Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O - log_k -1.9 - delta_h -26.945 kJ + Pb2V2O7 + 6 H+ = 2 Pb+2 + 2 VO2+ + 3 H2O + log_k -1.9 + delta_h -26.945 kJ AgVO3 - AgVO3 + 2 H+ = Ag+ + VO2+ + H2O - log_k 0.77 - delta_h -0 kJ + AgVO3 + 2 H+ = Ag+ + VO2+ + H2O + log_k 0.77 + delta_h -0 kJ Ag2HVO4 - Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O - log_k 1.48 - delta_h -0 kJ + Ag2HVO4 + 3 H+ = 2 Ag+ + VO2+ + 2 H2O + log_k 1.48 + delta_h -0 kJ Ag3H2VO5 - Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O - log_k 5.18 - delta_h -0 kJ + Ag3H2VO5 + 4 H+ = 3 Ag+ + VO2+ + 3 H2O + log_k 5.18 + delta_h -0 kJ Fe(VO3)2 - Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O - log_k -3.72 - delta_h -61.6722 kJ + Fe(VO3)2 + 4 H+ = Fe+2 + 2 VO2+ + 2 H2O + log_k -3.72 + delta_h -61.6722 kJ Mn(VO3)2 - Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O - log_k 4.9 - delta_h -92.4664 kJ + Mn(VO3)2 + 4 H+ = Mn+2 + 2 VO2+ + 2 H2O + log_k 4.9 + delta_h -92.4664 kJ Mg(VO3)2 - Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O - log_k 11.28 - delta_h -136.649 kJ + Mg(VO3)2 + 4 H+ = Mg+2 + 2 VO2+ + 2 H2O + log_k 11.28 + delta_h -136.649 kJ Mg2V2O7 - Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O - log_k 26.36 - delta_h -255.224 kJ + Mg2V2O7 + 6 H+ = 2 Mg+2 + 2 VO2+ + 3 H2O + log_k 26.36 + delta_h -255.224 kJ Carnotite - KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O - log_k 0.23 - delta_h -36.4008 kJ + KUO2VO4 + 4 H+ = K+ + UO2+2 + VO2+ + 2 H2O + log_k 0.23 + delta_h -36.4008 kJ Tyuyamunite - Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O - log_k 4.08 - delta_h -153.134 kJ + Ca(UO2)2(VO4)2 + 8 H+ = Ca+2 + 2 UO2+2 + 2 VO2+ + 4 H2O + log_k 4.08 + delta_h -153.134 kJ Ca(VO3)2 - Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O - log_k 5.66 - delta_h -84.7678 kJ + Ca(VO3)2 + 4 H+ = Ca+2 + 2 VO2+ + 2 H2O + log_k 5.66 + delta_h -84.7678 kJ Ca3(VO4)2 - Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O - log_k 38.96 - delta_h -293.466 kJ + Ca3(VO4)2 + 8 H+ = 3 Ca+2 + 2 VO2+ + 4 H2O + log_k 38.96 + delta_h -293.466 kJ Ca2V2O7 - Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O - log_k 17.5 - delta_h -159.494 kJ + Ca2V2O7 + 6 H+ = 2 Ca+2 + 2 VO2+ + 3 H2O + log_k 17.5 + delta_h -159.494 kJ Ca3(VO4)2:4H2O - Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O - log_k 39.86 - delta_h -0 kJ + Ca3(VO4)2:4H2O + 8 H+ = 3 Ca+2 + 2 VO2+ + 8 H2O + log_k 39.86 + delta_h -0 kJ Ca2V2O7:2H2O - Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O - log_k 21.552 - delta_h -0 kJ + Ca2V2O7:2H2O + 6 H+ = 2 Ca+2 + 2 VO2+ + 5 H2O + log_k 21.552 + delta_h -0 kJ Ba3(VO4)2:4H2O - Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O - log_k 32.94 - delta_h -0 kJ + Ba3(VO4)2:4H2O + 8 H+ = 3 Ba+2 + 2 VO2+ + 8 H2O + log_k 32.94 + delta_h -0 kJ Ba2V2O7:2H2O - Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O - log_k 15.872 - delta_h -0 kJ + Ba2V2O7:2H2O + 6 H+ = 2 Ba+2 + 2 VO2+ + 5 H2O + log_k 15.872 + delta_h -0 kJ NaVO3 - NaVO3 + 2 H+ = Na+ + VO2+ + H2O - log_k 3.8582 - delta_h -30.1799 kJ + NaVO3 + 2 H+ = Na+ + VO2+ + H2O + log_k 3.8582 + delta_h -30.1799 kJ Na3VO4 - Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O - log_k 36.6812 - delta_h -184.61 kJ + Na3VO4 + 4 H+ = 3 Na+ + VO2+ + 2 H2O + log_k 36.6812 + delta_h -184.61 kJ Na4V2O7 - Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O - log_k 37.4 - delta_h -201.083 kJ + Na4V2O7 + 6 H+ = 4 Na+ + 2 VO2+ + 3 H2O + log_k 37.4 + delta_h -201.083 kJ Halloysite - Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O - log_k 9.5749 - delta_h -181.43 kJ + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 9.5749 + delta_h -181.43 kJ Kaolinite - Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O - log_k 7.435 - delta_h -148 kJ + Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O + log_k 7.435 + delta_h -148 kJ Greenalite - Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O - log_k 20.81 - delta_h -0 kJ + Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O + log_k 20.81 + delta_h -0 kJ Chrysotile - Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O - log_k 32.2 - delta_h -196 kJ + Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O + log_k 32.2 + delta_h -196 kJ Sepiolite - Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 - log_k 15.76 - delta_h -114.089 kJ + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + log_k 15.76 + delta_h -114.089 kJ Sepiolite(A) - Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 - log_k 18.78 - delta_h -0 kJ + Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 + log_k 18.78 + delta_h -0 kJ PHASES O2(g) - O2 + 4 H+ + 4 e- = 2 H2O - log_k 83.0894 - delta_h -571.66 kJ + O2 + 4 H+ + 4 e- = 2 H2O + log_k 83.0894 + delta_h -571.66 kJ CH4(g) - CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+ - log_k -41.0452 - delta_h 257.133 kJ + CH4 + 3 H2O = CO3-2 + 8 e- + 10 H+ + log_k -41.0452 + delta_h 257.133 kJ CO2(g) - CO2 + H2O = 2 H+ + CO3-2 - log_k -18.147 - delta_h 4.06 kJ + CO2 + H2O = 2 H+ + CO3-2 + log_k -18.147 + delta_h 4.06 kJ H2S(g) - H2S = H+ + HS- - log_k -8.01 - delta_h -0 kJ + H2S = H+ + HS- + log_k -8.01 + delta_h -0 kJ H2Se(g) - H2Se = HSe- + H+ - log_k -4.96 - delta_h -15.3 kJ + H2Se = HSe- + H+ + log_k -4.96 + delta_h -15.3 kJ Hg(g) - Hg = 0.5 Hg2+2 + e- - log_k -7.8733 - delta_h 22.055 kJ + Hg = 0.5 Hg2+2 + e- + log_k -7.8733 + delta_h 22.055 kJ Hg2(g) - Hg2 = Hg2+2 + 2 e- - log_k -14.9554 - delta_h 58.07 kJ + Hg2 = Hg2+2 + 2 e- + log_k -14.9554 + delta_h 58.07 kJ Hg(CH3)2(g) - Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+ - log_k -73.7066 - delta_h 481.99 kJ + Hg(CH3)2 + 8 H2O = Hg(OH)2 + 2 CO3-2 + 16 e- + 20 H+ + log_k -73.7066 + delta_h 481.99 kJ HgF(g) - HgF = 0.5 Hg2+2 + F- - log_k 32.6756 - delta_h -254.844 kJ + HgF = 0.5 Hg2+2 + F- + log_k 32.6756 + delta_h -254.844 kJ HgF2(g) - HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+ - log_k 12.5652 - delta_h -165.186 kJ + HgF2 + 2 H2O = Hg(OH)2 + 2 F- + 2 H+ + log_k 12.5652 + delta_h -165.186 kJ HgCl(g) - HgCl = 0.5 Hg2+2 + Cl- - log_k 19.4966 - delta_h -162.095 kJ + HgCl = 0.5 Hg2+2 + Cl- + log_k 19.4966 + delta_h -162.095 kJ HgBr(g) - HgBr = 0.5 Hg2+2 + Br- - log_k 16.7566 - delta_h -142.157 kJ + HgBr = 0.5 Hg2+2 + Br- + log_k 16.7566 + delta_h -142.157 kJ HgBr2(g) - HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ - log_k -18.3881 - delta_h 54.494 kJ + HgBr2 + 2 H2O = Hg(OH)2 + 2 Br- + 2 H+ + log_k -18.3881 + delta_h 54.494 kJ HgI(g) - HgI = 0.5 Hg2+2 + I- - log_k 11.3322 - delta_h -106.815 kJ + HgI = 0.5 Hg2+2 + I- + log_k 11.3322 + delta_h -106.815 kJ HgI2(g) - HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ - log_k -27.2259 - delta_h 114.429 kJ + HgI2 + 2 H2O = Hg(OH)2 + 2 I- + 2 H+ + log_k -27.2259 + delta_h 114.429 kJ SURFACE_MASTER_SPECIES Hfo_s Hfo_sOH Hfo_w Hfo_wOH @@ -12676,537 +12676,537 @@ Hfo_wOH = Hfo_wOH Hfo_sOH = Hfo_sOH log_k 0 Hfo_sOH + H+ = Hfo_sOH2+ - log_k 7.29 - delta_h 0 kJ - # Id: 8113302 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.29 + delta_h 0 kJ + # Id: 8113302 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH = Hfo_sO- + H+ - log_k -8.93 - delta_h 0 kJ - # Id: 8113301 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -8.93 + delta_h 0 kJ + # Id: 8113301 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H+ = Hfo_wOH2+ - log_k 7.29 - delta_h 0 kJ - # Id: 8123302 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.29 + delta_h 0 kJ + # Id: 8123302 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH = Hfo_wO- + H+ - log_k -8.93 - delta_h 0 kJ - # Id: 8123301 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -8.93 + delta_h 0 kJ + # Id: 8123301 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Ba+2 = Hfo_sOHBa+2 - log_k 5.46 - delta_h 0 kJ - # Id: 8111000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.46 + delta_h 0 kJ + # Id: 8111000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ - log_k -7.2 - delta_h 0 kJ - # Id: 8121000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -7.2 + delta_h 0 kJ + # Id: 8121000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Ca+2 = Hfo_sOHCa+2 - log_k 4.97 - delta_h 0 kJ - # Id: 8111500 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 4.97 + delta_h 0 kJ + # Id: 8111500 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ - log_k -5.85 - delta_h 0 kJ - # Id: 8121500 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -5.85 + delta_h 0 kJ + # Id: 8121500 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ - log_k -4.6 - delta_h 0 kJ - # Id: 8124600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -4.6 + delta_h 0 kJ + # Id: 8124600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Ag+ = Hfo_sOAg + H+ - log_k -1.72 - delta_h 0 kJ - # Id: 8110200 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -1.72 + delta_h 0 kJ + # Id: 8110200 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Ag+ = Hfo_wOAg + H+ - log_k -5.3 - delta_h 0 kJ - # Id: 8120200 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -5.3 + delta_h 0 kJ + # Id: 8120200 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ - log_k 0.37 - delta_h 0 kJ - # Id: 8115400 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.37 + delta_h 0 kJ + # Id: 8115400 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ - log_k -2.5 - delta_h 0 kJ - # Id: 8125400 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -2.5 + delta_h 0 kJ + # Id: 8125400 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ - log_k 0.47 - delta_h 0 kJ - # Id: 8111600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.47 + delta_h 0 kJ + # Id: 8111600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ - log_k -2.9 - delta_h 0 kJ - # Id: 8121600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -2.9 + delta_h 0 kJ + # Id: 8121600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Co+2 = Hfo_sOCo+ + H+ - log_k -0.46 - delta_h 0 kJ - # Id: 8112000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -0.46 + delta_h 0 kJ + # Id: 8112000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Co+2 = Hfo_wOCo+ + H+ - log_k -3.01 - delta_h 0 kJ - # Id: 8122000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -3.01 + delta_h 0 kJ + # Id: 8122000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ - log_k 0.99 - delta_h 0 kJ - # Id: 8119500 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.99 + delta_h 0 kJ + # Id: 8119500 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ - log_k -1.99 - delta_h 0 kJ - # Id: 8129500 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -1.99 + delta_h 0 kJ + # Id: 8129500 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ - log_k 2.89 - delta_h 0 kJ - # Id: 8112310 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.89 + delta_h 0 kJ + # Id: 8112310 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ - log_k 0.6 - delta_h 0 kJ - # Id: 8123100 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.6 + delta_h 0 kJ + # Id: 8123100 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ - log_k 4.65 - delta_h 0 kJ - # Id: 8116000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 4.65 + delta_h 0 kJ + # Id: 8116000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ - log_k 0.3 - delta_h 0 kJ - # Id: 8126000 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.3 + delta_h 0 kJ + # Id: 8126000 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Be+2 = Hfo_sOBe+ + H+ - log_k 5.7 - delta_h 0 kJ - # Id: 8111100 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.7 + delta_h 0 kJ + # Id: 8111100 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Be+2 = Hfo_wOBe+ + H+ - log_k 3.3 - delta_h 0 kJ - # Id: 8121100 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 3.3 + delta_h 0 kJ + # Id: 8121100 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Hg(OH)2 + H+ = Hfo_sOHg+ + 2 H2O - log_k 13.95 - delta_h 0 kJ - # Id: 8113610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 13.95 + delta_h 0 kJ + # Id: 8113610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Hg(OH)2 + H+ = Hfo_wOHg+ + 2 H2O - log_k 12.64 - delta_h 0 kJ - # Id: 8123610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 12.64 + delta_h 0 kJ + # Id: 8123610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Sn(OH)2 + H+ = Hfo_sOSn+ + 2 H2O - log_k 15.1 - delta_h 0 kJ - # Id: 8117900 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 15.1 + delta_h 0 kJ + # Id: 8117900 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Sn(OH)2 + H+ = Hfo_wOSn+ + 2 H2O - log_k 13 - delta_h 0 kJ - # Id: 8127900 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 13 + delta_h 0 kJ + # Id: 8127900 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cr(OH)2+ = Hfo_sOCrOH+ + H2O - log_k 11.63 - delta_h 0 kJ - # Id: 8112110 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 11.63 + delta_h 0 kJ + # Id: 8112110 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3AsO3 = Hfo_sH2AsO3 + H2O - log_k 5.41 - delta_h 0 kJ - # Id: 8110600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.41 + delta_h 0 kJ + # Id: 8110600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O - log_k 5.41 - delta_h 0 kJ - # Id: 8120600 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.41 + delta_h 0 kJ + # Id: 8120600 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3BO3 = Hfo_sH2BO3 + H2O - log_k 0.62 - delta_h 0 kJ - # Id: 8110900 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.62 + delta_h 0 kJ + # Id: 8110900 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O - log_k 0.62 - delta_h 0 kJ - # Id: 8120900 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.62 + delta_h 0 kJ + # Id: 8120900 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + PO4-3 + 3 H+ = Hfo_sH2PO4 + H2O - log_k 31.29 - delta_h 0 kJ - # Id: 8115800 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 31.29 + delta_h 0 kJ + # Id: 8115800 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O - log_k 31.29 - delta_h 0 kJ - # Id: 8125800 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 31.29 + delta_h 0 kJ + # Id: 8125800 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + PO4-3 + 2 H+ = Hfo_sHPO4- + H2O - log_k 25.39 - delta_h 0 kJ - # Id: 8115801 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 25.39 + delta_h 0 kJ + # Id: 8115801 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O - log_k 25.39 - delta_h 0 kJ - # Id: 8125801 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 25.39 + delta_h 0 kJ + # Id: 8125801 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + PO4-3 + H+ = Hfo_sPO4-2 + H2O - log_k 17.72 - delta_h 0 kJ - # Id: 8115802 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 17.72 + delta_h 0 kJ + # Id: 8115802 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O - log_k 17.72 - delta_h 0 kJ - # Id: 8125802 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 17.72 + delta_h 0 kJ + # Id: 8125802 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sH2AsO4 + H2O - log_k 8.61 - delta_h 0 kJ - # Id: 8110610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 8.61 + delta_h 0 kJ + # Id: 8110610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wH2AsO4 + H2O - log_k 8.61 - delta_h 0 kJ - # Id: 8120610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 8.61 + delta_h 0 kJ + # Id: 8120610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sHAsO4- + H2O + H+ - log_k 2.81 - delta_h 0 kJ - # Id: 8110611 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.81 + delta_h 0 kJ + # Id: 8110611 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wHAsO4- + H2O + H+ - log_k 2.81 - delta_h 0 kJ - # Id: 8120611 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.81 + delta_h 0 kJ + # Id: 8120611 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + H3AsO4 = Hfo_sOHAsO4-3 + 3 H+ - log_k -10.12 - delta_h 0 kJ - # Id: 8110613 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -10.12 + delta_h 0 kJ + # Id: 8110613 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + H3AsO4 = Hfo_wOHAsO4-3 + 3 H+ - log_k -10.12 - delta_h 0 kJ - # Id: 8120613 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -10.12 + delta_h 0 kJ + # Id: 8120613 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + VO2+ + 2 H2O = Hfo_sOHVO4-3 + 4 H+ - log_k -16.63 - delta_h 0 kJ - # Id: 8119031 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -16.63 + delta_h 0 kJ + # Id: 8119031 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + VO2+ + 2 H2O = Hfo_wOHVO4-3 + 4 H+ - log_k -16.63 - delta_h 0 kJ - # Id: 8129031 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -16.63 + delta_h 0 kJ + # Id: 8129031 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + SO4-2 + H+ = Hfo_sSO4- + H2O - log_k 7.78 - delta_h 0 kJ - # Id: 8117320 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.78 + delta_h 0 kJ + # Id: 8117320 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O - log_k 7.78 - delta_h 0 kJ - # Id: 8127320 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.78 + delta_h 0 kJ + # Id: 8127320 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + SO4-2 = Hfo_sOHSO4-2 - log_k 0.79 - delta_h 0 kJ - # Id: 8117321 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.79 + delta_h 0 kJ + # Id: 8117321 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 - log_k 0.79 - delta_h 0 kJ - # Id: 8127321 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.79 + delta_h 0 kJ + # Id: 8127321 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + HSeO3- = Hfo_sSeO3- + H2O - log_k 4.29 - delta_h 0 kJ - # Id: 8117610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 4.29 + delta_h 0 kJ + # Id: 8117610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + HSeO3- = Hfo_wSeO3- + H2O - log_k 4.29 - delta_h 0 kJ - # Id: 8127610 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 4.29 + delta_h 0 kJ + # Id: 8127610 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + HSeO3- = Hfo_sOHSeO3-2 + H+ - log_k -3.23 - delta_h 0 kJ - # Id: 8117611 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -3.23 + delta_h 0 kJ + # Id: 8117611 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + HSeO3- = Hfo_wOHSeO3-2 + H+ - log_k -3.23 - delta_h 0 kJ - # Id: 8127611 - # log K source: - # Delta H source: - #T and ionic strength: + log_k -3.23 + delta_h 0 kJ + # Id: 8127611 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + SeO4-2 + H+ = Hfo_sSeO4- + H2O - log_k 7.73 - delta_h 0 kJ - # Id: 8117620 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.73 + delta_h 0 kJ + # Id: 8117620 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O - log_k 7.73 - delta_h 0 kJ - # Id: 8127620 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 7.73 + delta_h 0 kJ + # Id: 8127620 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + SeO4-2 = Hfo_sOHSeO4-2 - log_k 0.8 - delta_h 0 kJ - # Id: 8117621 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.8 + delta_h 0 kJ + # Id: 8117621 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 - log_k 0.8 - delta_h 0 kJ - # Id: 8127621 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 0.8 + delta_h 0 kJ + # Id: 8127621 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + CrO4-2 + H+ = Hfo_sCrO4- + H2O - log_k 10.85 - delta_h 0 kJ - # Id: 8112120 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 10.85 + delta_h 0 kJ + # Id: 8112120 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + CrO4-2 + H+ = Hfo_wCrO4- + H2O - log_k 10.85 - delta_h 0 kJ - # Id: 8122120 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 10.85 + delta_h 0 kJ + # Id: 8122120 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + CrO4-2 = Hfo_sOHCrO4-2 - log_k 3.9 - delta_h 0 kJ - # Id: 8112121 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 3.9 + delta_h 0 kJ + # Id: 8112121 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + CrO4-2 = Hfo_wOHCrO4-2 - log_k 3.9 - delta_h 0 kJ - # Id: 8122121 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 3.9 + delta_h 0 kJ + # Id: 8122121 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + MoO4-2 + H+ = Hfo_sMoO4- + H2O - log_k 9.5 - delta_h 0 kJ - # Id: 8114800 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 9.5 + delta_h 0 kJ + # Id: 8114800 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + MoO4-2 + H+ = Hfo_wMoO4- + H2O - log_k 9.5 - delta_h 0 kJ - # Id: 8124800 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 9.5 + delta_h 0 kJ + # Id: 8124800 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + MoO4-2 = Hfo_sOHMoO4-2 - log_k 2.4 - delta_h 0 kJ - # Id: 8114801 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.4 + delta_h 0 kJ + # Id: 8114801 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + MoO4-2 = Hfo_wOHMoO4-2 - log_k 2.4 - delta_h 0 kJ - # Id: 8124801 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 2.4 + delta_h 0 kJ + # Id: 8124801 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Sb(OH)6- + H+ = Hfo_sSbO(OH)4 + 2 H2O - log_k 8.4 - delta_h 0 kJ - # Id: 8117410 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 8.4 + delta_h 0 kJ + # Id: 8117410 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Sb(OH)6- + H+ = Hfo_wSbO(OH)4 + 2 H2O - log_k 8.4 - delta_h 0 kJ - # Id: 8127410 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 8.4 + delta_h 0 kJ + # Id: 8127410 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Sb(OH)6- = Hfo_sOHSbO(OH)4- + H2O - log_k 1.3 - delta_h 0 kJ - # Id: 8117411 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 1.3 + delta_h 0 kJ + # Id: 8117411 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Sb(OH)6- = Hfo_wOHSbO(OH)4- + H2O - log_k 1.3 - delta_h 0 kJ - # Id: 8127411 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 1.3 + delta_h 0 kJ + # Id: 8127411 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cyanide- + H+ = Hfo_sCyanide + H2O - log_k 13 - delta_h 0 kJ - # Id: 8111430 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 13 + delta_h 0 kJ + # Id: 8111430 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Cyanide- + H+ = Hfo_wCyanide + H2O - log_k 13 - delta_h 0 kJ - # Id: 8121430 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 13 + delta_h 0 kJ + # Id: 8121430 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_sOH + Cyanide- = Hfo_sOHCyanide- - log_k 5.7 - delta_h 0 kJ - # Id: 8111431 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.7 + delta_h 0 kJ + # Id: 8111431 + # log K source: + # Delta H source: + #T and ionic strength: Hfo_wOH + Cyanide- = Hfo_wOHCyanide- - log_k 5.7 - delta_h 0 kJ - # Id: 8121431 - # log K source: - # Delta H source: - #T and ionic strength: + log_k 5.7 + delta_h 0 kJ + # Id: 8121431 + # log K source: + # Delta H source: + #T and ionic strength: END diff --git a/database/phreeqc.dat b/database/phreeqc.dat index 13300c55..3d961755 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -1,8 +1,8 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b # Created 22 May 2024 19:55:37 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -70,7 +70,7 @@ H+ = H+ -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 # Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. +# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. # For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) @@ -80,7 +80,7 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 @@ -111,9 +111,9 @@ Ca+2 = Ca+2 -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 -gamma 5.26 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 + -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956 + -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762 + -dw 0.794e-9 18 0.681 2.069 0.965 0.271 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -147,19 +147,19 @@ CO3-2 = CO3-2 -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 - -gamma 5 -0.04 - -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 - -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 + -gamma 5.0 -0.04 + -Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl + -viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2 + -dw 1.07e-9 -77.4 10.14 0.5 0.5549 NO3- = NO3- -gamma 3 0 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 -dw 1.9e-9 104 1.11 -# AmmH+ = AmmH+ +#AmmH+ = AmmH+ # -gamma 2.5 0 # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 -# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 +# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 # -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt @@ -174,7 +174,7 @@ F- = F- -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3 0 + -gamma 3 0.045 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 @@ -203,21 +203,21 @@ Mtg = Mtg # CH4 -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 1.85e-9 Ntg = Ntg # N2 - -Vm 7 # Pray et al., 1952, IEC 44 1146 + -Vm 7 # Pray et al., 1952, IEC 44, 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 H2Sg = H2Sg # H2S -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 - -delta_h 134.79 kcal + -log_k -86.06; -delta_h 138.43 kcal + -analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5 -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -dw 2.35e-9 2 H+ + 2 e- = H2 @@ -304,11 +304,11 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O -Vm 7 # Pray et al., 1952, IEC 44 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - -log_k 119.077 - -delta_h -187.055 kcal + -log_k 119.077 + -delta_h -187.055 kcal -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ @@ -316,15 +316,15 @@ NH4+ = NH3 + H+ -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769 -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ - -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 - -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 - -dw 0.9e-9 100 2.1 2 0 + -gamma 3.64 -4.75e-2 + -log_k 1.276; -delta_h -3.24 kcal + -Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289 + -viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61 + -dw 1.56e-9 498 25 0.5 0.684 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -376,13 +376,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+ -log_k 10.91; -delta_h 4.38 kcal -analytic -6.009 3.377e-2 2044 -gamma 6 0 - -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -Vm 3.19 .01 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal - -dw 4.71e-10 - -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt + -gamma 0 4.45e-2 + -log_k 2.14; -delta_h 24.4 + -analytical_expression 1.478 8.29e-3 -538.2 + -vm 2.7 2 2 -3.7 + -dw 4.71e-9 Ca+2 + HSO4- = CaHSO4+ -log_k 1.08 Ca+2 + PO4-3 = CaPO4- @@ -419,19 +420,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+ -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -gamma 0 0.2 - -log_k 2.42; -delta_h 19 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 8.65 -10.21 29.58 -18.6 1.061 - -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -gamma 0 0.20 + -log_k 2.42; -delta_h 19.0 + -analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 11.92 -27.758 29.752 -10.302 -0.1 + -viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796 -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 -gamma 7 0.047 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 - -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 - -dw 0.845e-9 -200 8 0 0.965 + -log_k 0.52; -delta_h -13.6 + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2 + -viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3 + -dw 1.11e-9 -500 3.5 0.5 0.731 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.1 kcal @@ -457,12 +458,19 @@ Na+ + HCO3- = NaHCO3 -viscosity -4e-2 -2.717 1.67e-5 -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -gamma 5.5 0 - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 - -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 - -dw 1.13e-9 -23 8.5 0.392 0.521 + -gamma 3.5 0.1072 + -log_k 0.94; -delta_h 8.23 + -analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476 + -viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387 + -dw 4e-10 -200 3.5 0.5 0.5 +2 Na+ + SO4-2 = Na2SO4 + -gamma 0 8.85e-2 + -log_k -2.37; -delta_h 82 + -analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl + -Vm 9.405 -15.5 25 8.4 0.25 + -viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175 + -dw 0.8e-9 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 @@ -477,11 +485,11 @@ K+ + HCO3- = KHCO3 -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- -gamma 5.4 0.19 - -log_k 0.6; -delta_h -10.4 kJ + -log_k 1.18; -delta_h 3 -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC - -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 - -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 - -dw 0.9e-9 63 8.48 0 1.8 + -Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497 + -viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195 + -dw 1.22e-9 100 25 0.5 2.5 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 @@ -501,9 +509,8 @@ Fe+2 + CO3-2 = FeCO3 Fe+2 + HCO3- = FeHCO3+ -log_k 2 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.23 kcal - -Vm -13 0 123 + -log_k 2.25; -delta_h 3.23 kcal + -Vm 5.8 6.5 3.7 -3 -0.09 Fe+2 + HSO4- = FeHSO4+ -log_k 1.08 Fe+2 + 2 HS- = Fe(HS)2 @@ -605,9 +612,9 @@ Mn+2 + HCO3- = MnHCO3+ -log_k 1.95 -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.37 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -gamma 0 -0.098 + -log_k 1.408; -delta_h 21.55 + -Vm 1.88 6.5 10 -3 0.1 Mn+2 + 2 NO3- = Mn(NO3)2 -log_k 0.6 -delta_h -0.396 kcal @@ -700,7 +707,8 @@ Ba+2 + HCO3- = BaHCO3+ -delta_h 5.56 kcal -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 3.457; -delta_h 26.15 + -vm -6.25 24.66 -4.38 10.97 0.5 Sr+2 + H2O = SrOH+ + H+ -log_k -13.29 -gamma 5 0 @@ -819,12 +827,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2 Zn+2 + HCO3- = ZnHCO3+ -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 - -delta_h 1.36 kcal - -Vm 2.51 0 18.8 + -gamma 0 0.1 + -log_k 2.26; -delta_h 16.15 + -Vm 0.409 6.5 2 -3 0 Zn+2 + 2 SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 + -gamma 0.59 0.1 + -log_k 1.15; -delta_h 17.52 + -Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256 Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2 Br- = ZnBr2 @@ -870,12 +879,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2 Cd+2 + HCO3- = CdHCO3+ -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 - -delta_h 1.08 kcal - -Vm 10.4 0 57.9 + -gamma 0 0.1 + -log_k 1.016; -delta_h 6.84 + -Vm 2.11 6.5 10 -3 0.1 Cd+2 + 2 SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 + -gamma 5.201 -0.1 + -log_k 2.688; -delta_h 0.19 + -Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5 Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal @@ -995,29 +1005,24 @@ Witherite -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 - -delta_h -0.109 kcal - -analytic 68.2401 0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) + -log_k -4.55; -delta_h -6.70 + -analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.71 kcal - -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 + log_k -4.25; -delta_h -22.4 + -analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 -log_k -6.63 -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -log_k -9.89; -delta_h 11.82 + -analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960 -Vm 52.9 Arcanite K2SO4 = SO4-2 + 2 K+ @@ -1027,12 +1032,14 @@ Arcanite -Vm 65.5 Mirabilite Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + -log_k -0.706; -delta_h 124 + -analytical_expression -53.037 0.1242 4562 # ref. 3 Vm 216 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 - -Vm 52.9 + -log_k 0.65; -delta_h -23.1 + -analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3 + Vm 52.9 Epsomite MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O log_k -1.74; -delta_h 10.57 kJ @@ -1905,7 +1912,6 @@ Pyrolusite 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end - END # ============================================================================================= #(a) means amorphous. (d) means disordered, or less crystalline. @@ -1947,17 +1953,17 @@ END # Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic). # a0 is the ion-size parameter in the extended Debye-H�ckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. -# For details, consult ref. 1. +# a0 = -gamma x for cations, = 0 for anions (or fitted). +# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: -# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. diff --git a/database/phreeqc_rates.dat b/database/phreeqc_rates.dat index 6a3303a5..ff9da0e4 100644 --- a/database/phreeqc_rates.dat +++ b/database/phreeqc_rates.dat @@ -1,10 +1,10 @@ -# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: +# phreeqc_rates.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on: # diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES # -#element species alk gfw_formula element_gfw +#element species alk gfw_formula element_gfw # H H+ -1 H 1.008 H(0) H2 0 H @@ -40,7 +40,7 @@ N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 AmmH 17.031 +#Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 @@ -66,7 +66,7 @@ H+ = H+ -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 # Dw(25 C) dw_T a a2 visc a3 a_v_dif # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc -# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. +# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. # For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+) # a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.) @@ -76,7 +76,7 @@ H+ = H+ # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. e- = e- H2O = H2O - -dw 2.299e-9 -254 + -dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740. # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence Li+ = Li+ -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 @@ -107,9 +107,9 @@ Ca+2 = Ca+2 -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 -gamma 5.26 0.121 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 + -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956 + -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762 + -dw 0.794e-9 18 0.681 2.069 0.965 0.271 Ba+2 = Ba+2 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -143,20 +143,20 @@ CO3-2 = CO3-2 -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 SO4-2 = SO4-2 - -gamma 5 -0.04 - -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC - -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 - -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 + -gamma 5.0 -0.04 + -Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl + -viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2 + -dw 1.07e-9 -77.4 10.14 0.5 0.5549 NO3- = NO3- -gamma 3 0 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 -dw 1.9e-9 104 1.11 -# AmmH+ = AmmH+ - # -gamma 2.50 - # -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - # -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 - # -dw 1.98e-9 203 1.47 2.644 6.81e-2 +#AmmH+ = AmmH+ +# -gamma 2.5 0 +# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 +# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 +# -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 @@ -170,7 +170,7 @@ F- = F- -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 -dw 1.46e-9 -36 4.352 Br- = Br- - -gamma 3 0 + -gamma 3 0.045 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 -dw 2.09e-9 208 3.5 0 0.5737 @@ -206,14 +206,14 @@ H2Sg = H2Sg # H2S -dw 2.1e-9 # aqueous species H2O = OH- + H+ - -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH -dw 5.27e-9 478 0.8695 2 H2O = O2 + 4 H+ + 4 e- - -log_k -86.08 - -delta_h 134.79 kcal + -log_k -86.06; -delta_h 138.43 kcal + -analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5 -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt -dw 2.35e-9 2 H+ + 2 e- = H2 @@ -300,11 +300,11 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O -Vm 7 # Pray et al., 1952, IEC 44 1146 -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O - -log_k 119.077 - -delta_h -187.055 kcal + -log_k 119.077 + -delta_h -187.055 kcal -gamma 2.5 0 -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 - -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898 -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ @@ -312,15 +312,15 @@ NH4+ = NH3 + H+ -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -Vm 6.69 2.8 3.58 -2.88 1.43 - -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -viscosity 0 -2.24e-2 0.101 8.66e-3 2.86e-2 -0.143 -0.769 -dw 2.28e-9 #AmmH+ + SO4-2 = AmmHSO4- NH4+ + SO4-2 = NH4SO4- - -gamma 2.08 -0.0416 - -log_k 1.211; -delta_h 8.56 kJ - -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 - -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 - -dw 0.9e-9 100 2.1 2 0 + -gamma 3.64 -4.75e-2 + -log_k 1.276; -delta_h -3.24 kcal + -Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289 + -viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61 + -dw 1.56e-9 498 25 0.5 0.684 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal @@ -372,13 +372,14 @@ Ca+2 + CO3-2 + H+ = CaHCO3+ -log_k 10.91; -delta_h 4.38 kcal -analytic -6.009 3.377e-2 2044 -gamma 6 0 - -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -Vm 3.19 .01 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 - -log_k 2.25 - -delta_h 1.325 kcal - -dw 4.71e-10 - -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt + -gamma 0 4.45e-2 + -log_k 2.14; -delta_h 24.4 + -analytical_expression 1.478 8.29e-3 -538.2 + -vm 2.7 2 2 -3.7 + -dw 4.71e-9 Ca+2 + HSO4- = CaHSO4+ -log_k 1.08 Ca+2 + PO4-3 = CaPO4- @@ -415,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+ -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt -dw 4.78e-10 Mg+2 + SO4-2 = MgSO4 - -gamma 0 0.2 - -log_k 2.42; -delta_h 19 kJ - -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm 8.65 -10.21 29.58 -18.6 1.061 - -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -gamma 0 0.20 + -log_k 2.42; -delta_h 19.0 + -analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 11.92 -27.758 29.752 -10.302 -0.1 + -viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796 -dw 4.45e-10 SO4-2 + MgSO4 = Mg(SO4)2-2 -gamma 7 0.047 - -log_k 0.52; -delta_h -13.6 kJ - -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC - -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 - -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 - -dw 0.845e-9 -200 8 0 0.965 + -log_k 0.52; -delta_h -13.6 + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2 + -viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3 + -dw 1.11e-9 -500 3.5 0.5 0.731 Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.1 kcal @@ -453,12 +454,19 @@ Na+ + HCO3- = NaHCO3 -viscosity -4e-2 -2.717 1.67e-5 -dw 6.73e-10 Na+ + SO4-2 = NaSO4- - -gamma 5.5 0 - -log_k 0.6; -delta_h -14.4 kJ - -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC - -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 - -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 - -dw 1.13e-9 -23 8.5 0.392 0.521 + -gamma 3.5 0.1072 + -log_k 0.94; -delta_h 8.23 + -analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476 + -viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387 + -dw 4e-10 -200 3.5 0.5 0.5 +2 Na+ + SO4-2 = Na2SO4 + -gamma 0 8.85e-2 + -log_k -2.37; -delta_h 82 + -analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl + -Vm 9.405 -15.5 25 8.4 0.25 + -viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175 + -dw 0.8e-9 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 @@ -473,11 +481,11 @@ K+ + HCO3- = KHCO3 -viscosity 0.7 -1.289 9e-2 K+ + SO4-2 = KSO4- -gamma 5.4 0.19 - -log_k 0.6; -delta_h -10.4 kJ + -log_k 1.18; -delta_h 3 -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC - -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 - -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 - -dw 0.9e-9 63 8.48 0 1.8 + -Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497 + -viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195 + -dw 1.22e-9 100 25 0.5 2.5 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 @@ -497,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3 Fe+2 + HCO3- = FeHCO3+ -log_k 2 Fe+2 + SO4-2 = FeSO4 - -log_k 2.25 - -delta_h 3.23 kcal - -Vm -13 0 123 + -log_k 2.25; -delta_h 3.23 kcal + -Vm 5.8 6.5 3.7 -3 -0.09 Fe+2 + HSO4- = FeHSO4+ -log_k 1.08 Fe+2 + 2 HS- = Fe(HS)2 @@ -601,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+ -log_k 1.95 -gamma 5 0 Mn+2 + SO4-2 = MnSO4 - -log_k 2.25 - -delta_h 3.37 kcal - -Vm -1.31 -1.83 62.3 -2.7 + -gamma 0 -0.098 + -log_k 1.408; -delta_h 21.55 + -Vm 1.88 6.5 10 -3 0.1 Mn+2 + 2 NO3- = Mn(NO3)2 -log_k 0.6 -delta_h -0.396 kcal @@ -672,7 +679,7 @@ H4SiO4 = H3SiO4- + H+ -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -gamma 4 0 - -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ -log_k -23 -delta_h 17.6 kcal @@ -696,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+ -delta_h 5.56 kcal -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 - -log_k 2.7 + -log_k 3.457; -delta_h 26.15 + -vm -6.25 24.66 -4.38 10.97 0.5 Sr+2 + H2O = SrOH+ + H+ -log_k -13.29 -gamma 5 0 @@ -815,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2 Zn+2 + HCO3- = ZnHCO3+ -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 - -log_k 2.37 - -delta_h 1.36 kcal - -Vm 2.51 0 18.8 + -gamma 0 0.1 + -log_k 2.26; -delta_h 16.15 + -Vm 0.409 6.5 2 -3 0 Zn+2 + 2 SO4-2 = Zn(SO4)2-2 - -log_k 3.28 - -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 + -gamma 0.59 0.1 + -log_k 1.15; -delta_h 17.52 + -Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256 Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2 Br- = ZnBr2 @@ -866,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2 Cd+2 + HCO3- = CdHCO3+ -log_k 1.5 Cd+2 + SO4-2 = CdSO4 - -log_k 2.46 - -delta_h 1.08 kcal - -Vm 10.4 0 57.9 + -gamma 0 0.1 + -log_k 1.016; -delta_h 6.84 + -Vm 2.11 6.5 10 -3 0.1 Cd+2 + 2 SO4-2 = Cd(SO4)2-2 - -log_k 3.5 - -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 + -gamma 5.201 -0.1 + -log_k 2.688; -delta_h 0.19 + -Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5 Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal @@ -991,29 +1001,24 @@ Witherite -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O - -log_k -4.58 - -delta_h -0.109 kcal - -analytic 68.2401 0 -3221.51 -25.0627 - -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 - -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) + -log_k -4.55; -delta_h -6.70 + -analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 Anhydrite CaSO4 = Ca+2 + SO4-2 - -log_k -4.36 - -delta_h -1.71 kcal - -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 + log_k -4.25; -delta_h -22.4 + -analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 -Vm 46.1 # 136.14 / 2.95 Celestite SrSO4 = Sr+2 + SO4-2 -log_k -6.63 -delta_h -4.037 kcal -# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 - -log_k -9.97 - -delta_h 6.35 kcal - -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -log_k -9.89; -delta_h 11.82 + -analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960 -Vm 52.9 Arcanite K2SO4 = SO4-2 + 2 K+ @@ -1023,12 +1028,14 @@ Arcanite -Vm 65.5 Mirabilite Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O - -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + -log_k -0.706; -delta_h 124 + -analytical_expression -53.037 0.1242 4562 # ref. 3 Vm 216 Thenardite Na2SO4 = 2 Na+ + SO4-2 - -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 - -Vm 52.9 + -log_k 0.65; -delta_h -23.1 + -analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3 + Vm 52.9 Epsomite MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O log_k -1.74; -delta_h 10.57 kJ @@ -1240,7 +1247,7 @@ CH4(g) #Amm(g) # Amm = Amm NH3(g) - NH3 = NH3 + NH3 = NH3 -log_k 1.7966 -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 -T_c 405.6; -P_c 111.3; -Omega 0.25 @@ -3133,17 +3140,17 @@ Wollastonite -6.97 700 56 0.4 0 0 # Av is the Debye-H�ckel limiting slope (DH_AV in PHREEQC basic). # a0 is the ion-size parameter in the extended Debye-H�ckel equation: # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), -# a0 = -gamma x for cations, = 0 for anions. -# For details, consult ref. 1. +# a0 = -gamma x for cations, = 0 for anions (or fitted). +# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp. # ============================================================================================= # The viscosity is calculated with a (modified) Jones-Dole equation: # viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) # Parameters are for calculating the B and D terms: -# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 -# # b0 b1 b2 d1 d2 d3 tan +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 4. diff --git a/database/pitzer.dat b/database/pitzer.dat index e10eb31b..0cae2436 100644 --- a/database/pitzer.dat +++ b/database/pitzer.dat @@ -1,8 +1,4 @@ -# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024 19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133 -# Created 22 May 2024 19:49:25 -# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat - -# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using +# pitzer.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using # diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -73,13 +69,13 @@ Mg+2 = Mg+2 -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 -dw 0.705e-9 -4 5.569 0 1.047 Ca+2 = Ca+2 - -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M -dw 0.792e-9 34 5.411 0 1.046 Sr+2 = Sr+2 - -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 - -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 - -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 + -Vm -5.6e-2 -10.15 9.90 -2.36 0.807 5.26 2.72 -82.7 -1.37e-2 0.956 + -viscosity 0.493 -0.255 2.3e-3 4.2e-3 -3.8e-3 1.762 + -dw 0.794e-9 18 0.681 2.069 0.965 0.271 Ba+2 = Ba+2 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 -viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768 @@ -217,11 +213,11 @@ Anthophyllite log_k 66.8 -delta_H -483 kJ/mol Vm 269 -Antigorite - Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat - log_k 477.19 - -delta_H -3364 kJ/mol - Vm 1745 +# Antigorite + # Mg48Si34O85(OH)62 + 96 H+ = 34 H4SiO4 + 48 Mg+2 + 11 H2O # llnl.dat + # log_k 477.19 # seawater is impossibly supersaturated + # -delta_H -3364 kJ/mol + # Vm 1745 Aragonite CaCO3 = CO3-2 + Ca+2 log_k -8.336 @@ -1030,7 +1026,7 @@ END # # b0 b1 b2 d1 d2 d3 tan # z_i is absolute charge number, m_i is molality of i # B_i = b0 + b1 exp(-b2 * tc) -# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species # D_i = d1 * exp(-d2 tc) # n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 � m_i)^d3) / (2 + fI), fI is an ionic strength term. # For details, consult ref. 5. diff --git a/database/sit.dat b/database/sit.dat index 91e80e4c..c6344511 100644 --- a/database/sit.dat +++ b/database/sit.dat @@ -6,153 +6,153 @@ SOLUTION_SPECIES # Name : ThermoChimie project # Database date: 22/08/2023 0:00:00 # Generated by XCheck Tool v5.2.0 -# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html +# Comment: tidied with lsp.exe from https://phreeplot.org/lsp/lsp.html # Redox states modified by David Parkhurst May 18, 2024 # GFW of S(6) and Si modified by David Parkhurst May 18, 2024 SOLUTION_MASTER_SPECIES -#element species alk gfw_formula element_gfw -E e- 1 0 0 -# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations -Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436 -Adipate Adipate-2 1 Adipate 144.0700 -Acetate Acetate- 1 Acetate 59.0100 -Ag Ag+ -2 Ag 107.8682 -Al Al+3 0 Al 26.9815 -Am Am+3 0 Am 243.0000 -Am(+3) Am+3 0 Am 243.0000 -Am(+2) Am+2 0 Am 243.0000 -Am(+4) Am+4 0 Am 243.0000 -Am(+5) AmO2+ 0 Am 243.0000 -Am(+6) AmO2+2 0 Am 243.0000 -As AsO4-3 2 As 74.9216 -As(+5) AsO4-3 2 As 74.9216 -As(+3) H3(AsO3) 0 As 74.9216 -B B(OH)4- 1 B 10.8110 -Ba Ba+2 0 Ba 137.3270 -Be Be+2 0 Be 9.0122 -Br Br- 0 Br 79.9040 -C CO3-2 2 C 12.0110 +#element species alk gfw_formula element_gfw +E e- 1 0 0 +# DLP: Set Alkalinity to 1 to account for non-master species with e- in equations +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.0436 +Adipate Adipate-2 1 Adipate 144.0700 +Acetate Acetate- 1 Acetate 59.0100 +Ag Ag+ -2 Ag 107.8682 +Al Al+3 0 Al 26.9815 +Am Am+3 0 Am 243.0000 +Am(+3) Am+3 0 Am 243.0000 +Am(+2) Am+2 0 Am 243.0000 +Am(+4) Am+4 0 Am 243.0000 +Am(+5) AmO2+ 0 Am 243.0000 +Am(+6) AmO2+2 0 Am 243.0000 +As AsO4-3 2 As 74.9216 +As(+5) AsO4-3 2 As 74.9216 +As(+3) H3(AsO3) 0 As 74.9216 +B B(OH)4- 1 B 10.8110 +Ba Ba+2 0 Ba 137.3270 +Be Be+2 0 Be 9.0122 +Br Br- 0 Br 79.9040 +C CO3-2 2 C 12.0110 C(2) CO 0 C # DLP -C(+4) CO3-2 2 C 12.0110 -C(-4) CH4 0 C 12.0110 -Ca Ca+2 0 Ca 40.0780 -Cd Cd+2 -1 Cd 112.4110 -Cit Cit-3 1 Cit 189.1013 -Cl Cl- 0 Cl 35.4527 +C(+4) CO3-2 2 C 12.0110 +C(-4) CH4 0 C 12.0110 +Ca Ca+2 0 Ca 40.0780 +Cd Cd+2 -1 Cd 112.4110 +Cit Cit-3 1 Cit 189.1013 +Cl Cl- 0 Cl 35.4527 Cl(-1) Cl- 0 Cl # DLP Cl(0) Cl2 0 Cl # DLP Cl(7) ClO4- 0 Cl # DLP -Cm Cm+3 0 Cm 247.0000 -Co Co+2 0 Co 58.9332 -Cr CrO4-2 1 Cr 51.9961 -Cr(+6) CrO4-2 1 Cr 51.9961 -Cr(+2) Cr+2 -1 Cr 51.9961 -Cr(+3) Cr+3 2 Cr 51.9961 -Cs Cs+ 0 Cs 132.9054 -Cu Cu+2 0 Cu 63.5460 -Cu(+2) Cu+2 0 Cu 63.5460 -Cu(+1) Cu+ -2 Cu 63.5460 -Edta Edta-4 2 Edta 288.2134 -Eu Eu+3 0 Eu 151.9650 -Eu(+3) Eu+3 0 Eu 151.9650 -Eu(+2) Eu+2 0 Eu 151.9650 -F F- 0 F 18.9984 -Fe Fe+2 0 Fe 55.8470 -Fe(+2) Fe+2 0 Fe 55.8470 -Fe(+3) Fe+3 -2 Fe 55.8470 -Glu HGlu- 0 Glu 194.1380 -H H+ -1 H 1.0079 -H(+1) H+ -1 H 1.0079 -H(0) H2 0 H 1.0079 -Hf Hf+4 -4 Hf 178.4900 -Hg Hg+2 -2 Hg 200.5900 -Hg(+2) Hg+2 -2 Hg 200.5900 -Hg(+1) Hg2+2 0 Hg 200.5900 -Ho Ho+3 0 Ho 164.9303 -I I- 0 I 126.9045 -I(-1) I- 0 I 126.9045 -I(1) IO- 0 I # DLP -I(+5) IO3- 0 I 126.9045 +Cm Cm+3 0 Cm 247.0000 +Co Co+2 0 Co 58.9332 +Cr CrO4-2 1 Cr 51.9961 +Cr(+6) CrO4-2 1 Cr 51.9961 +Cr(+2) Cr+2 -1 Cr 51.9961 +Cr(+3) Cr+3 2 Cr 51.9961 +Cs Cs+ 0 Cs 132.9054 +Cu Cu+2 0 Cu 63.5460 +Cu(+2) Cu+2 0 Cu 63.5460 +Cu(+1) Cu+ -2 Cu 63.5460 +Edta Edta-4 2 Edta 288.2134 +Eu Eu+3 0 Eu 151.9650 +Eu(+3) Eu+3 0 Eu 151.9650 +Eu(+2) Eu+2 0 Eu 151.9650 +F F- 0 F 18.9984 +Fe Fe+2 0 Fe 55.8470 +Fe(+2) Fe+2 0 Fe 55.8470 +Fe(+3) Fe+3 -2 Fe 55.8470 +Glu HGlu- 0 Glu 194.1380 +H H+ -1 H 1.0079 +H(+1) H+ -1 H 1.0079 +H(0) H2 0 H 1.0079 +Hf Hf+4 -4 Hf 178.4900 +Hg Hg+2 -2 Hg 200.5900 +Hg(+2) Hg+2 -2 Hg 200.5900 +Hg(+1) Hg2+2 0 Hg 200.5900 +Ho Ho+3 0 Ho 164.9303 +I I- 0 I 126.9045 +I(-1) I- 0 I 126.9045 +I(1) IO- 0 I # DLP +I(+5) IO3- 0 I 126.9045 I(7) IO4- 0 I # DLP -Isa HIsa- 0 Isa 178.1421 -K K+ 0 K 39.0983 -Li Li+ 0 Li 6.9410 -Malonate Malonate-2 1 Malonate 102.0464 -Mg Mg+2 0 Mg 24.3050 -Mn Mn+2 0 Mn 54.9380 +Isa HIsa- 0 Isa 178.1421 +K K+ 0 K 39.0983 +Li Li+ 0 Li 6.9410 +Malonate Malonate-2 1 Malonate 102.0464 +Mg Mg+2 0 Mg 24.3050 +Mn Mn+2 0 Mn 54.9380 Mn(+2) Mn+2 0 Mn # DLP Mn(+3) Mn+3 0 Mn # DLP Mn(+5) MnO4-3 0 Mn # DLP Mn(+6) MnO4-2 0 Mn # DLP -Mn(+7) MnO4- 0 Mn # DLP -Mo MoO4-2 0 Mo 95.9400 +Mn(+7) MnO4- 0 Mn # DLP +Mo MoO4-2 0 Mo 95.9400 Mo(6) MoO4-2 0 Mo # DLP -Mo(3) Mo+3 0 Mo # DLP -N NO3- 0 N 14.0067 -N(+5) NO3- 0 N 14.0067 -N(-3) NH3 1 N 14.0067 -Na Na+ 0 Na 22.9898 -Nb Nb(OH)6- 1 Nb 92.9064 -Ni Ni+2 0 Ni 58.6900 -Np NpO2+2 0 Np 237.0480 -Np(+6) NpO2+2 0 Np 237.0480 -Np(+3) Np+3 0 Np 237.0480 -Np(+4) Np+4 -3 Np 237.0480 -Np(+5) NpO2+ 0 Np 237.0480 -Nta Nta-3 1 Nta 188.1165 -O H2O 0 O 15.9994 -O(-2) H2O 0 O 15.9994 -O(0) O2 0 O 15.9994 -Ox Ox-2 0 Ox 88.0196 -P H2(PO4)- 0 P 30.9738 -Pa Pa+4 -3 Pa 231.0359 -Pa(+4) Pa+4 -3 Pa 231.0359 -Pa(+5) PaO2+ 0 Pa 231.0359 -Pb Pb+2 -1 Pb 207.2000 -Pd Pd+2 -4 Pd 106.4200 -Phthalat Phthalat-2 2 Phthalat 164.0840 -Pu PuO2+2 0 Pu 244.0000 -Pu(+6) PuO2+2 0 Pu 244.0000 -Pu(+3) Pu+3 0 Pu 244.0000 -Pu(+4) Pu+4 -3 Pu 244.0000 -Pu(+5) PuO2+ -1 Pu 244.0000 -Pyrophos Pyrophos-4 2 Pyrophos 173.9500 -Ra Ra+2 0 Ra 226.0250 -Rb Rb+ 0 Rb 85.4678 -S SO4-2 0 S 32.0660 -S(+6) SO4-2 0 SO4 32.0660 # DLP -S(-2) HS- 1 S 32.0660 -S(+2) S2O3-2 0 S 32.0660 -S(+3) S2O4-2 0 S 32.0660 -S(+4) SO3-2 1 S 32.0660 +Mo(3) Mo+3 0 Mo # DLP +N NO3- 0 N 14.0067 +N(+5) NO3- 0 N 14.0067 +N(-3) NH3 1 N 14.0067 +Na Na+ 0 Na 22.9898 +Nb Nb(OH)6- 1 Nb 92.9064 +Ni Ni+2 0 Ni 58.6900 +Np NpO2+2 0 Np 237.0480 +Np(+6) NpO2+2 0 Np 237.0480 +Np(+3) Np+3 0 Np 237.0480 +Np(+4) Np+4 -3 Np 237.0480 +Np(+5) NpO2+ 0 Np 237.0480 +Nta Nta-3 1 Nta 188.1165 +O H2O 0 O 15.9994 +O(-2) H2O 0 O 15.9994 +O(0) O2 0 O 15.9994 +Ox Ox-2 0 Ox 88.0196 +P H2(PO4)- 0 P 30.9738 +Pa Pa+4 -3 Pa 231.0359 +Pa(+4) Pa+4 -3 Pa 231.0359 +Pa(+5) PaO2+ 0 Pa 231.0359 +Pb Pb+2 -1 Pb 207.2000 +Pd Pd+2 -4 Pd 106.4200 +Phthalat Phthalat-2 2 Phthalat 164.0840 +Pu PuO2+2 0 Pu 244.0000 +Pu(+6) PuO2+2 0 Pu 244.0000 +Pu(+3) Pu+3 0 Pu 244.0000 +Pu(+4) Pu+4 -3 Pu 244.0000 +Pu(+5) PuO2+ -1 Pu 244.0000 +Pyrophos Pyrophos-4 2 Pyrophos 173.9500 +Ra Ra+2 0 Ra 226.0250 +Rb Rb+ 0 Rb 85.4678 +S SO4-2 0 S 32.0660 +S(+6) SO4-2 0 SO4 32.0660 # DLP +S(-2) HS- 1 S 32.0660 +S(+2) S2O3-2 0 S 32.0660 +S(+3) S2O4-2 0 S 32.0660 +S(+4) SO3-2 1 S 32.0660 S(8) HSO5- 0 S # DLP -Sb Sb(OH)3 0 Sb 121.7600 -Sb(+3) Sb(OH)3 0 Sb 121.7600 -Sb(+5) Sb(OH)5 -6 Sb 121.7600 -Se SeO4-2 0 Se 78.9600 -Se(+6) SeO4-2 0 Se 78.9600 -Se(-2) HSe- -1 Se 78.9600 -Se(+4) SeO3-2 1 Se 78.9600 +Sb Sb(OH)3 0 Sb 121.7600 +Sb(+3) Sb(OH)3 0 Sb 121.7600 +Sb(+5) Sb(OH)5 -6 Sb 121.7600 +Se SeO4-2 0 Se 78.9600 +Se(+6) SeO4-2 0 Se 78.9600 +Se(-2) HSe- -1 Se 78.9600 +Se(+4) SeO3-2 1 Se 78.9600 Si H4(SiO4) 0 SiO2 28.0855 # DLP -Sm Sm+3 0 Sm 150.3600 -Sn Sn+2 -2 Sn 118.7100 -Sn(+2) Sn+2 -2 Sn 118.7100 -Sn(+4) Sn+4 -4 Sn 118.7100 -Sr Sr+2 0 Sr 87.6200 -Succinat Succinat-2 1 Succinat 116.0700 -Suberate Suberate-2 1 Suberate 172.1804 -Tc TcO(OH)2 0 Tc 98.0000 -Tc(+4) TcO(OH)2 0 Tc 98.0000 -Tc(+7) TcO4- 0 Tc 98.0000 -Tc(+6) TcO4-2 0 Tc 98.0000 -Th Th+4 0 Th 232.0381 -U UO2+2 0 U 238.0289 -U(+6) UO2+2 0 U 238.0289 -U(+3) U+3 0 U 238.0289 -U(+4) U+4 -3 U 238.0289 -U(+5) UO2+ 0 U 238.0289 -Zn Zn+2 0 Zn 65.3900 -Zr Zr+4 -4 Zr 91.2200 +Sm Sm+3 0 Sm 150.3600 +Sn Sn+2 -2 Sn 118.7100 +Sn(+2) Sn+2 -2 Sn 118.7100 +Sn(+4) Sn+4 -4 Sn 118.7100 +Sr Sr+2 0 Sr 87.6200 +Succinat Succinat-2 1 Succinat 116.0700 +Suberate Suberate-2 1 Suberate 172.1804 +Tc TcO(OH)2 0 Tc 98.0000 +Tc(+4) TcO(OH)2 0 Tc 98.0000 +Tc(+7) TcO4- 0 Tc 98.0000 +Tc(+6) TcO4-2 0 Tc 98.0000 +Th Th+4 0 Th 232.0381 +U UO2+2 0 U 238.0289 +U(+6) UO2+2 0 U 238.0289 +U(+3) U+3 0 U 238.0289 +U(+4) U+4 -3 U 238.0289 +U(+5) UO2+ 0 U 238.0289 +Zn Zn+2 0 Zn 65.3900 +Zr Zr+4 -4 Zr 91.2200 SIT -epsilon @@ -4547,12 +4547,12 @@ H+ + S2O4-2 = HS2O4- delta_h 118.877 #kJ/mol # Enthalpy of formation: -51.463 kJ/mol 92JOH/OEL -analytic 26.56356E-1 00E+0 -62.09378E+2 00E+0 00E+0 - + - 2 e- + 2 Cl- + I- = ICl2- # DLP: This species will be in the I(-1) and Cl(-1) mole balances log_k -26.8 #96FAL/REA -analytic -26.8E+0 00E+0 00E+0 00E+0 00E+0 - + - 2 H+ - 2 e- + I- + H2O = IO- log_k -44 #96FAL/REA -analytic -44E+0 00E+0 00E+0 00E+0 00E+0 @@ -14345,4 +14345,3 @@ SO2 = 2 H+ + SO3-2 - H2O delta_h -48.42 #kJ/mol # Enthalpy of formation: -296.810 kJ/mol 89COX/WAG -analytic -17.42282E+0 00E+0 25.29153E+2 00E+0 00E+0 - diff --git a/database/stimela.dat b/database/stimela.dat new file mode 100644 index 00000000..09f9c650 --- /dev/null +++ b/database/stimela.dat @@ -0,0 +1,2129 @@ +# 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 + +# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b +# Created 22 May 2024 19:55:37 +# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc.dat + +# phreeqc.dat for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on: +# diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS. +# Details are given at the end of this file. + +SOLUTION_MASTER_SPECIES +# Modified acc. TSAW calculated +#element species alk gfw_formula element_gfw # phreeqc.dat (if modified) +# +H H+ -1 H 1.0080 1.008 1,008 +H(0) H2 0 H +H(1) H+ -1 0 +E e- 0 0.0 0 +O H2O 0 O 15.999 # 16 15,999 +O(0) O2 0 O +O(-2) H2O 0 0 +Ca Ca+2 0 Ca 40.078 # 40.08 40,078 +Mg Mg+2 0 Mg 24.305 # 24.312 +Na Na+ 0 Na 22.990 # 22.9898 +K K+ 0 K 39.098 # 39.102 +Fe Fe+2 0 Fe 55.845 # 55.847 +Fe(+2) Fe+2 0 Fe +Fe(+3) Fe+3 -2 Fe +Mn Mn+2 0 Mn 54.938 +Mn(+2) Mn+2 0 Mn +Mn(+3) Mn+3 0 Mn +Al Al+3 0 Al 26.982 # 26.9815 +Ba Ba+2 0 Ba 137.33 # 137.34 +Sr Sr+2 0 Sr 87.62 +Si H4SiO4 0 SiO2 28.085 # 28.0843 +Cl Cl- 0 Cl 35.45 # 35.453 +C CO3-2 2 HCO3 12.011 # 12.0111 12,011 +C(+4) CO3-2 2 HCO3 +C(-4) CH4 0 CH4 +Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.043 # 50.05 50,043 +S SO4-2 0 SO4 32.06 # 32.064 32,06 +S(6) SO4-2 0 SO4 +S(-2) HS- 1 S +N NO3- 0 N 14.007 # 14.0067 14,007 +N(+5) NO3- 0 N +N(+3) NO2- 0 N +N(0) N2 0 N +N(-3) NH4+ 0 N # 14.0067 +# begin modification stimela.dat +# uncommented Amm definitions +Amm AmmH+ 0 AmmH 17.031 # 17,031 +# end modification stimela.dat +B H3BO3 0 B 10.81 +P PO4-3 2 P 30.974 # 30.9738 +F F- 0 F 18.998 # 18.9984 +Li Li+ 0 Li 6.94 # 6.939 +Br Br- 0 Br 79.904 +Zn Zn+2 0 Zn 65.38 # 65.37 +Cd Cd+2 0 Cd 112.41 # 112.4 +Pb Pb+2 0 Pb 207.2 # 207.19 +Cu Cu+2 0 Cu 63.546 +Cu(+2) Cu+2 0 Cu +Cu(+1) Cu+1 0 Cu +# redox-uncoupled gases +Hdg Hdg 0 Hdg 2.016 # H2 gas 2,016 +Oxg Oxg 0 Oxg 31.998 # 32 O2 gas 31,998 +Mtg Mtg 0 Mtg 16.043 # 16.032 CH4 gas 16,043 +Sg H2Sg 0 H2Sg 34.076 # 34.064 H2S gas 34,076 +Ntg Ntg 0 Ntg 28.014 # 28.0134 N2 gas 28,014 +# begin modification stimela.dat +# added redox-uncoupled (inert) elements: [Fe+2], [Mn+2] and [N+3] +[Fe+2] [Fe+2]+2 0 Fe 55.845 +[Mn+2] [Mn+2]+2 0 Mn 54.938 +[N+3] [N+3]O2- 0 N 14.007 +# redox_uncoupled elements Amm (NH3), Mtg (CH4) and Sg (H2S) are not readable chemical formula +# replaced with uniform notation for redox-uncoupled (inert) elements: [N-3], [C-4] and [S-2] +[N-3] [N-3]H4+ 0 NH4 14.007 # Amm = [N-3]H3 +[C-4] [C-4]H4 0 CH4 12.011 # Mtg = [C-4]H4 +[S-2] H2[S-2] 0 H2S 32.06 # Sg = [S-2] +# uniform notation omitted for Oxg (O2), Hdg (H2) and Ntg (N2), to limit modifications from phreeqc.dat +# end modification stimela.dat +SOLUTION_SPECIES +H+ = H+ + -gamma 9 0 + -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4 + -dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0 + # Dw(25 C) dw_T a a2 visc a3 a_v_dif + # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc + # a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion. + + # 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 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.) + # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database) + + # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. +e- = e- +H2O = H2O + -dw 2.299e-9 -254 + # H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence +Li+ = Li+ + -gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2 + -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 + -viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl + -dw 1.03e-9 -14 4.03 0.8341 1.679 +Na+ = Na+ + -gamma 4 0.075 + -gamma 4.08 0.082 # halite solubility + -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 + # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 # for densities (rho) when I > 3. + -viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062 + -dw 1.33e-9 75 3.627 0 0.7037 +K+ = K+ + -gamma 3.5 0.015 + -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 + -viscosity 0.116 -0.191 1.52e-2 1.4e-2 2.59e-2 0.9028 + -dw 1.96e-9 254 3.484 0 0.1964 +Mg+2 = Mg+2 + -gamma 5.5 0.2 + -Vm -1.41 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 + -viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461 + -dw 0.705e-9 -4 5.569 0 1.047 +Ca+2 = Ca+2 + -gamma 5 0.165 + -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.6 -57.1 -6.12e-3 1 + -viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.3 # ref. 4, CaCl2 < 6 M + -dw 0.792e-9 34 5.411 0 1.046 +Sr+2 = Sr+2 + -gamma 5.26 0.121 + -Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97 + -viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876 + -dw 0.794e-9 149 0.805 1.961 1e-9 0.7876 +Ba+2 = Ba+2 + -gamma 5 0 + -gamma 4 0.153 # Barite solubility + -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 + -dw 0.848e-9 174 10.53 0 3 +Fe+2 = Fe+2 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +Mn+2 = Mn+2 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +Al+3 = Al+3 + -gamma 9 0 + -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353 + -dw 0.559e-9 +H4SiO4 = H4SiO4 + -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1 + -dw 1.1e-9 +Cl- = Cl- + -gamma 3.5 0.015 + -gamma 3.63 0.017 # cf. pitzer.dat + -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 + -viscosity 0 0 0 0 0 0 1 # the reference solute + -dw 2.033e-9 216 3.16 0.2071 0.7432 +CO3-2 = CO3-2 + -gamma 5.4 0 + -Vm 6.09 -2.78 -0.405 -5.3 5.02 0 0.169 101 -1.38e-2 0.9316 + -viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147 + -dw 0.955e-9 -103 2.246 7.13e-2 0.3686 +SO4-2 = SO4-2 + -gamma 5 -0.04 + -Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC + -viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605 + -dw 1.07e-9 -114 17 6.02e-2 4.94e-2 +NO3- = NO3- + -gamma 3 0 + -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 + -viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381 + -dw 1.9e-9 104 1.11 +# begin modification stimela.dat +# uncommented Amm definitions +AmmH+ = AmmH+ + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +# added [N-3]H4+, [N+3]O2-, [Fe+2]+2 and [Mn+2]+2 +[N-3]H4+ = [N-3]H4+ + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +[N+3]O2- = [N+3]O2- + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 +[Fe+2]+2 = [Fe+2]+2 + -gamma 6 0 + -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 + -dw 0.719e-9 +[Mn+2]+2 = [Mn+2]+2 + -gamma 6 0 + -Vm -1.1 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 + -dw 0.688e-9 +# end modification stimela.dat +H3BO3 = H3BO3 + -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt + -dw 1.1e-9 +PO4-3 = PO4-3 + -gamma 4 0 + -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 + -dw 0.612e-9 +F- = F- + -gamma 3.5 0 + -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 + -viscosity 0 2.85e-2 1.35e-2 6.11e-2 4.38e-3 1.384 0.586 + -dw 1.46e-9 -36 4.352 +Br- = Br- + -gamma 3 0 + -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 + -viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859 + -dw 2.09e-9 208 3.5 0 0.5737 +Zn+2 = Zn+2 + -gamma 5 0 + -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 + -dw 0.715e-9 +Cd+2 = Cd+2 + -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 + -dw 0.717e-9 +Pb+2 = Pb+2 + -Vm -0.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt + -dw 0.945e-9 +Cu+2 = Cu+2 + -gamma 6 0 + -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 + -dw 0.733e-9 +# redox-uncoupled gases +Hdg = Hdg # H2 + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +Oxg = Oxg # O2 + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +Mtg = Mtg # CH4 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +Ntg = Ntg # N2 + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +H2Sg = H2Sg # H2S + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +# begin modification stimela.dat +[C-4]H4 = [C-4]H4 # CH4 + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +H2[S-2] = H2[S-2] # H2S + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +# end modification stimela.dat +# aqueous species +H2O = OH- + H+ + -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 + -gamma 3.5 0 + -Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1 + -viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH + -dw 5.27e-9 478 0.8695 +2 H2O = O2 + 4 H+ + 4 e- + -log_k -86.08 + -delta_h 134.79 kcal + -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt + -dw 2.35e-9 +2 H+ + 2 e- = H2 + -log_k -3.15 + -delta_h -1.759 kcal + -Vm 6.52 0.78 0.12 # supcrt + -dw 5.13e-9 +H+ + Cl- = HCl + -log_k -0.5 + -analytical_expression 0.334 -2.684e-3 1.015 # from Pitzer.dat, up to 15 M HCl, 0 - 50°C + -gamma 0 0.4256 + -viscosity 0.921 -0.765 8.32e-3 8.25e-4 2.53e-3 4.223 +CO3-2 + H+ = HCO3- + -log_k 10.329; -delta_h -3.561 kcal + -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 + -Vm 10.26 -2.92 -12.58 -0.241 2.23 0 -5.49 320 2.83e-2 1.144 + -viscosity -0.6 1.366 -1.216e-2 0e-2 3.139e-2 -1.135 1.253 + -dw 1.18e-9 -190 11.386 +CO3-2 + 2 H+ = CO2 + H2O + -log_k 16.681 + -delta_h -5.738 kcal + -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 + -Vm 7.29 0.92 2.07 -1.23 -1.6 # McBride et al. 2015, JCED 60, 171 + -gamma 0 0.066 # Rumpf et al. 1994, J. Sol. Chem. 23, 431 + -viscosity 6.8e-3 9.03e-2 3.27e-2 0 0 0 0.18 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +2 CO2 = (CO2)2 # activity correction for CO2 solubility at high P, T + -log_k -1.8 + -analytical_expression 8.68 -0.0103 -2190 + -Vm 14.58 1.84 4.14 -2.46 -3.2 + -viscosity 1.36e-2 0.1806 3.27e-2 0 0 0 0.36 + -dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519 +CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O + -log_k 41.071 + -delta_h -61.039 kcal + -Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 1.85e-9 +SO4-2 + H+ = HSO4- + -log_k 1.988; -delta_h 3.85 kcal + -analytic -56.889 0.006473 2307.9 19.8858 + -Vm 8.2 9.259 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 + -viscosity 0.5 -6.97e-2 6.07e-2 1e-5 -0.1333 0.4865 0.7987 + -dw 1.22e-9 1000 15 2.861 +HS- = S-2 + H+ + -log_k -12.918 + -delta_h 12.1 kcal + -gamma 5 0 + -dw 0.731e-9 +SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O + -log_k 33.65 + -delta_h -60.14 kcal + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +HS- + H+ = H2S + -log_k 6.994; -delta_h -5.3 kcal + -analytical -11.17 0.02386 3279 + -Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125 + -dw 2.1e-9 +2 H2S = (H2S)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +H2Sg = HSg- + H+ + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 +2 H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +# begin modification stimela.dat +H2[S-2] = H[S-2]- + H+ + -log_k -6.994; -delta_h 5.3 kcal + -analytical_expression 11.17 -0.02386 -3279 + -gamma 3.5 0 + -Vm 5.0119 4.9799 3.4765 -2.9849 1.441 # supcrt + -dw 1.73e-9 1.73e-9 +2 H2[S-2] = (H2[S-2])2 # activity correction for H2S solubility at high P, T + -analytical_expression 10.227 -0.01384 -2200 + -Vm 36.41 -71.95 0 0 2.58 + -dw 2.1e-9 +# end modification stimela.dat +NO3- + 2 H+ + 2 e- = NO2- + H2O + -log_k 28.57 + -delta_h -43.76 kcal + -gamma 3 0 + -Vm 5.5864 5.859 3.4472 -3.0212 1.1847 # supcrt + -dw 1.91e-9 +2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O + -log_k 207.08 + -delta_h -312.13 kcal + -Vm 7 # Pray et al., 1952, IEC 44 1146 + -dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519 +NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O + -log_k 119.077 + -delta_h -187.055 kcal + -gamma 2.5 0 + -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569 + -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 +# begin modification stimela.dat +# uncommented Amm definitions +AmmH+ = Amm + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +# definition [N-3]H3 +[N-3]H4+ = [N-3]H3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +# end modification stimela.dat +NH4+ = NH3 + H+ + -log_k -9.252 + -delta_h 12.48 kcal + -analytic 0.6322 -0.001225 -2835.76 + -Vm 6.69 2.8 3.58 -2.88 1.43 + -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 + -dw 2.28e-9 +# begin modification stimela.dat +# uncommented Amm definitions +AmmH+ + SO4-2 = AmmHSO4- + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 +# definition [N-3]H4SO4- +[N-3]H4+ + SO4-2 = [N-3]H4SO4- + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 +# end modification stimela.dat +NH4+ + SO4-2 = NH4SO4- + -gamma 2.08 -0.0416 + -log_k 1.211; -delta_h 8.56 kJ + -Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172 + -viscosity 0 0.116 -8.6e-3 0.159 -9.3e-3 0.522 0.627 + -dw 0.9e-9 100 2.1 2 0 +H3BO3 = H2BO3- + H+ + -log_k -9.24 + -delta_h 3.224 kcal +H3BO3 + F- = BF(OH)3- + -log_k -0.4 + -delta_h 1.85 kcal +H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O + -log_k 7.63 + -delta_h 1.618 kcal +H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O + -log_k 13.67 + -delta_h -1.614 kcal +H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O + -log_k 20.28 + -delta_h -1.846 kcal +PO4-3 + H+ = HPO4-2 + -log_k 12.346 + -delta_h -3.53 kcal + -gamma 5 0 + -dw 0.69e-9 + -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 +PO4-3 + 2 H+ = H2PO4- + -log_k 19.553 + -delta_h -4.52 kcal + -gamma 5.4 0 + -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 + -dw 0.846e-9 +PO4-3 + 3 H+ = H3PO4 + log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 + delta_h -10.1 kJ + -Vm 7.47 12.4 6.29 -3.29 0 +H+ + F- = HF + -log_k 3.18 + -delta_h 3.18 kcal + -analytic -2.033 0.012645 429.01 + -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt +H+ + 2 F- = HF2- + -log_k 3.76 + -delta_h 4.55 kcal + -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt +Ca+2 + H2O = CaOH+ + H+ + -log_k -12.78 +Ca+2 + CO3-2 = CaCO3 + -log_k 3.224; -delta_h 3.545 kcal + -analytic -1228.732 -0.29944 35512.75 485.818 + -dw 4.46e-10 # complexes: calc'd with the Pikal formula + -Vm -.243 -8.3748 9.0417 -2.4328 -.03 # supcrt +Ca+2 + CO3-2 + H+ = CaHCO3+ + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 + -gamma 6 0 + -Vm 30.19 .01 5.75 -2.78 .308 5.4 + -dw 5.06e-10 +Ca+2 + SO4-2 = CaSO4 + -log_k 2.25 + -delta_h 1.325 kcal + -dw 4.71e-10 + -Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt +Ca+2 + HSO4- = CaHSO4+ + -log_k 1.08 +Ca+2 + PO4-3 = CaPO4- + -log_k 6.459 + -delta_h 3.1 kcal + -gamma 5.4 0 +Ca+2 + HPO4-2 = CaHPO4 + -log_k 2.739 + -delta_h 3.3 kcal +Ca+2 + H2PO4- = CaH2PO4+ + -log_k 1.408 + -delta_h 3.4 kcal + -gamma 5.4 0 +# Ca+2 + F- = CaF+ + # -log_k 0.94 + # -delta_h 4.120 kcal + # -gamma 5.5 0.0 + # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt +Mg+2 + H2O = MgOH+ + H+ + -log_k -11.44 + -delta_h 15.952 kcal + -gamma 6.5 0 +Mg+2 + CO3-2 = MgCO3 + -log_k 2.98 + -delta_h 2.713 kcal + -analytic 0.991 0.00667 + -Vm -0.5837 -9.2067 9.3687 -2.3984 -.03 # supcrt + -dw 4.21e-10 +Mg+2 + H+ + CO3-2 = MgHCO3+ + -log_k 11.399 + -delta_h -2.771 kcal + -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 + -gamma 4 0 + -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt + -dw 4.78e-10 +Mg+2 + SO4-2 = MgSO4 + -gamma 0 0.2 + -log_k 2.42; -delta_h 19 kJ + -analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm 8.65 -10.21 29.58 -18.6 1.061 + -viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696 + -dw 4.45e-10 +SO4-2 + MgSO4 = Mg(SO4)2-2 + -gamma 7 0.047 + -log_k 0.52; -delta_h -13.6 kJ + -analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC + -Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2 + -viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3 + -dw 0.845e-9 -200 8 0 0.965 +Mg+2 + PO4-3 = MgPO4- + -log_k 6.589 + -delta_h 3.1 kcal + -gamma 5.4 0 +Mg+2 + HPO4-2 = MgHPO4 + -log_k 2.87 + -delta_h 3.3 kcal +Mg+2 + H2PO4- = MgH2PO4+ + -log_k 1.513 + -delta_h 3.4 kcal + -gamma 5.4 0 +Mg+2 + F- = MgF+ + -log_k 1.82 + -delta_h 3.2 kcal + -gamma 4.5 0 + -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt +# Na+ + OH- = NaOH + # -log_k -14.7 # remove this complex +Na+ + HCO3- = NaHCO3 + -log_k -0.06; -delta_h 21 kJ + -gamma 0 0.2 + -Vm 7.95 0 0 0 0.609 + -viscosity -4e-2 -2.717 1.67e-5 + -dw 6.73e-10 +Na+ + SO4-2 = NaSO4- + -gamma 5.5 0 + -log_k 0.6; -delta_h -14.4 kJ + -analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC + -Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325 + -viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208 + -dw 1.13e-9 -23 8.5 0.392 0.521 +Na+ + HPO4-2 = NaHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 +Na+ + F- = NaF + -log_k -0.24 + -Vm 2.7483 -1.0708 6.1709 -2.7347 -.03 # supcrt +K+ + HCO3- = KHCO3 + -log_k -0.35; -delta_h 12 kJ + -gamma 0 9.4e-3 + -Vm 9.48 0 0 0 -0.542 + -viscosity 0.7 -1.289 9e-2 +K+ + SO4-2 = KSO4- + -gamma 5.4 0.19 + -log_k 0.6; -delta_h -10.4 kJ + -analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC + -Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919 + -viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69 + -dw 0.9e-9 63 8.48 0 1.8 +K+ + HPO4-2 = KHPO4- + -log_k 0.29 + -gamma 5.4 0 + -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 +Fe+2 + H2O = FeOH+ + H+ + -log_k -9.5 + -delta_h 13.2 kcal + -gamma 5 0 +Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ + -log_k -31 + -delta_h 30.3 kcal + -gamma 5 0 +Fe+2 + Cl- = FeCl+ + -log_k 0.14 +Fe+2 + CO3-2 = FeCO3 + -log_k 4.38 +Fe+2 + HCO3- = FeHCO3+ + -log_k 2 +Fe+2 + SO4-2 = FeSO4 + -log_k 2.25 + -delta_h 3.23 kcal + -Vm -13 0 123 +Fe+2 + HSO4- = FeHSO4+ + -log_k 1.08 +Fe+2 + 2 HS- = Fe(HS)2 + -log_k 8.95 +Fe+2 + 3 HS- = Fe(HS)3- + -log_k 10.987 +Fe+2 + HPO4-2 = FeHPO4 + -log_k 3.6 +Fe+2 + H2PO4- = FeH2PO4+ + -log_k 2.7 + -gamma 5.4 0 +Fe+2 + F- = FeF+ + -log_k 1 +Fe+2 = Fe+3 + e- + -log_k -13.02 + -delta_h 9.68 kcal + -gamma 9 0 +Fe+3 + H2O = FeOH+2 + H+ + -log_k -2.19 + -delta_h 10.4 kcal + -gamma 5 0 +Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ + -log_k -5.67 + -delta_h 17.1 kcal + -gamma 5.4 0 +Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ + -log_k -12.56 + -delta_h 24.8 kcal +Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ + -log_k -21.6 + -delta_h 31.9 kcal + -gamma 5.4 0 +Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ + -log_k -20.57 + -delta_h 28.565 kcal +2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ + -log_k -2.95 + -delta_h 13.5 kcal +3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ + -log_k -6.3 + -delta_h 14.3 kcal +Fe+3 + Cl- = FeCl+2 + -log_k 1.48 + -delta_h 5.6 kcal + -gamma 5 0 +Fe+3 + 2 Cl- = FeCl2+ + -log_k 2.13 + -gamma 5 0 +Fe+3 + 3 Cl- = FeCl3 + -log_k 1.13 +Fe+3 + SO4-2 = FeSO4+ + -log_k 4.04 + -delta_h 3.91 kcal + -gamma 5 0 +Fe+3 + HSO4- = FeHSO4+2 + -log_k 2.48 +Fe+3 + 2 SO4-2 = Fe(SO4)2- + -log_k 5.38 + -delta_h 4.6 kcal +Fe+3 + HPO4-2 = FeHPO4+ + -log_k 5.43 + -delta_h 5.76 kcal + -gamma 5 0 +Fe+3 + H2PO4- = FeH2PO4+2 + -log_k 5.43 + -gamma 5.4 0 +Fe+3 + F- = FeF+2 + -log_k 6.2 + -delta_h 2.7 kcal + -gamma 5 0 +Fe+3 + 2 F- = FeF2+ + -log_k 10.8 + -delta_h 4.8 kcal + -gamma 5 0 +Fe+3 + 3 F- = FeF3 + -log_k 14 + -delta_h 5.4 kcal +Mn+2 + H2O = MnOH+ + H+ + -log_k -10.59 + -delta_h 14.4 kcal + -gamma 5 0 +Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ + -log_k -34.8 + -gamma 5 0 +Mn+2 + Cl- = MnCl+ + -log_k 0.61 + -gamma 5 0 + -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 +Mn+2 + 2 Cl- = MnCl2 + -log_k 0.25 + -Vm 1e-5 0 144 +Mn+2 + 3 Cl- = MnCl3- + -log_k -0.31 + -gamma 5 0 + -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 +Mn+2 + CO3-2 = MnCO3 + -log_k 4.9 +Mn+2 + HCO3- = MnHCO3+ + -log_k 1.95 + -gamma 5 0 +Mn+2 + SO4-2 = MnSO4 + -log_k 2.25 + -delta_h 3.37 kcal + -Vm -1.31 -1.83 62.3 -2.7 +Mn+2 + 2 NO3- = Mn(NO3)2 + -log_k 0.6 + -delta_h -0.396 kcal + -Vm 6.16 0 29.4 0 0.9 +Mn+2 + F- = MnF+ + -log_k 0.84 + -gamma 5 0 +Mn+2 = Mn+3 + e- + -log_k -25.51 + -delta_h 25.8 kcal + -gamma 9 0 +Al+3 + H2O = AlOH+2 + H+ + -log_k -5 + -delta_h 11.49 kcal + -analytic -38.253 0 -656.27 14.327 + -gamma 5.4 0 + -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # Barta and Hepler, 1986, Can. J. Chem. 64, 353 +Al+3 + 2 H2O = Al(OH)2+ + 2 H+ + -log_k -10.1 + -delta_h 26.9 kcal + -gamma 5.4 0 + -analytic 88.5 0 -9391.6 -27.121 +Al+3 + 3 H2O = Al(OH)3 + 3 H+ + -log_k -16.9 + -delta_h 39.89 kcal + -analytic 226.374 0 -18247.8 -73.597 +Al+3 + 4 H2O = Al(OH)4- + 4 H+ + -log_k -22.7 + -delta_h 42.3 kcal + -analytic 51.578 0 -11168.9 -14.865 + -gamma 4.5 0 + -dw 1.04e-9 # Mackin & Aller, 1983, GCA 47, 959 +Al+3 + SO4-2 = AlSO4+ + -log_k 3.5 + -delta_h 2.29 kcal + -gamma 4.5 0 +Al+3 + 2 SO4-2 = Al(SO4)2- + -log_k 5 + -delta_h 3.11 kcal + -gamma 4.5 0 +Al+3 + HSO4- = AlHSO4+2 + -log_k 0.46 +Al+3 + F- = AlF+2 + -log_k 7 + -delta_h 1.06 kcal + -gamma 5.4 0 +Al+3 + 2 F- = AlF2+ + -log_k 12.7 + -delta_h 1.98 kcal + -gamma 5.4 0 +Al+3 + 3 F- = AlF3 + -log_k 16.8 + -delta_h 2.16 kcal +Al+3 + 4 F- = AlF4- + -log_k 19.4 + -delta_h 2.2 kcal + -gamma 4.5 0 +# Al+3 + 5 F- = AlF5-2 + # log_k 20.6 + # delta_h 1.840 kcal +# Al+3 + 6 F- = AlF6-3 + # log_k 20.6 + # delta_h -1.670 kcal +H4SiO4 = H3SiO4- + H+ + -log_k -9.83 + -delta_h 6.12 kcal + -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 + -gamma 4 0 + -Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1 +H4SiO4 = H2SiO4-2 + 2 H+ + -log_k -23 + -delta_h 17.6 kcal + -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 + -gamma 5.4 0 +H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O + -log_k 30.18 + -delta_h -16.26 kcal + -gamma 5 0 + -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt +Ba+2 + H2O = BaOH+ + H+ + -log_k -13.47 + -gamma 5 0 +Ba+2 + CO3-2 = BaCO3 + -log_k 2.71 + -delta_h 3.55 kcal + -analytic 0.113 0.008721 + -Vm .2907 -7.0717 8.5295 -2.4867 -.03 # supcrt +Ba+2 + HCO3- = BaHCO3+ + -log_k 0.982 + -delta_h 5.56 kcal + -analytic -3.0938 0.013669 +Ba+2 + SO4-2 = BaSO4 + -log_k 2.7 +Sr+2 + H2O = SrOH+ + H+ + -log_k -13.29 + -gamma 5 0 +Sr+2 + CO3-2 + H+ = SrHCO3+ + -log_k 11.509 + -delta_h 2.489 kcal + -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 + -gamma 5.4 0 +Sr+2 + CO3-2 = SrCO3 + -log_k 2.81 + -delta_h 5.22 kcal + -analytic -1.019 0.012826 + -Vm -.1787 -8.2177 8.9799 -2.4393 -.03 # supcrt +Sr+2 + SO4-2 = SrSO4 + -log_k 2.29 + -delta_h 2.08 kcal + -Vm 6.791 -.9666 6.13 -2.739 -.001 # celestite solubility +Li+ + SO4-2 = LiSO4- + -log_k 0.64 + -gamma 5 0 +Cu+2 + e- = Cu+ + -log_k 2.72 + -delta_h 1.65 kcal + -gamma 2.5 0 +Cu+ + 2 Cl- = CuCl2- + -log_k 5.5 + -delta_h -0.42 kcal + -gamma 4 0 +Cu+ + 3 Cl- = CuCl3-2 + -log_k 5.7 + -delta_h 0.26 kcal + -gamma 5 0 +Cu+2 + CO3-2 = CuCO3 + -log_k 6.73 +Cu+2 + 2 CO3-2 = Cu(CO3)2-2 + -log_k 9.83 +Cu+2 + HCO3- = CuHCO3+ + -log_k 2.7 +Cu+2 + Cl- = CuCl+ + -log_k 0.43 + -delta_h 8.65 kcal + -gamma 4 0 + -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 +Cu+2 + 2 Cl- = CuCl2 + -log_k 0.16 + -delta_h 10.56 kcal + -Vm 26.8 0 -136 +Cu+2 + 3 Cl- = CuCl3- + -log_k -2.29 + -delta_h 13.69 kcal + -gamma 4 0 +Cu+2 + 4 Cl- = CuCl4-2 + -log_k -4.59 + -delta_h 17.78 kcal + -gamma 5 0 +Cu+2 + F- = CuF+ + -log_k 1.26 + -delta_h 1.62 kcal +Cu+2 + H2O = CuOH+ + H+ + -log_k -8 + -gamma 4 0 +Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ + -log_k -13.68 +Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ + -log_k -26.9 +Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ + -log_k -39.6 +2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ + -log_k -10.359 + -delta_h 17.539 kcal + -analytical 2.497 0 -3833 +Cu+2 + SO4-2 = CuSO4 + -log_k 2.31 + -delta_h 1.22 kcal + -Vm 5.21 0 -14.6 +Cu+2 + 3 HS- = Cu(HS)3- + -log_k 25.9 +Zn+2 + H2O = ZnOH+ + H+ + -log_k -8.96 + -delta_h 13.4 kcal +Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ + -log_k -16.9 +Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ + -log_k -28.4 +Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ + -log_k -41.2 +Zn+2 + Cl- = ZnCl+ + -log_k 0.43 + -delta_h 7.79 kcal + -gamma 4 0 + -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 +Zn+2 + 2 Cl- = ZnCl2 + -log_k 0.45 + -delta_h 8.5 kcal + -Vm -10.1 4.57 241 -2.97 -1e-3 +Zn+2 + 3 Cl- = ZnCl3- + -log_k 0.5 + -delta_h 9.56 kcal + -gamma 4 0 + -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 +Zn+2 + 4 Cl- = ZnCl4-2 + -log_k 0.2 + -delta_h 10.96 kcal + -gamma 5 0 + -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 +Zn+2 + H2O + Cl- = ZnOHCl + H+ + -log_k -7.48 +Zn+2 + 2 HS- = Zn(HS)2 + -log_k 14.94 +Zn+2 + 3 HS- = Zn(HS)3- + -log_k 16.1 +Zn+2 + CO3-2 = ZnCO3 + -log_k 5.3 +Zn+2 + 2 CO3-2 = Zn(CO3)2-2 + -log_k 9.63 +Zn+2 + HCO3- = ZnHCO3+ + -log_k 2.1 +Zn+2 + SO4-2 = ZnSO4 + -log_k 2.37 + -delta_h 1.36 kcal + -Vm 2.51 0 18.8 +Zn+2 + 2 SO4-2 = Zn(SO4)2-2 + -log_k 3.28 + -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 +Zn+2 + Br- = ZnBr+ + -log_k -0.58 +Zn+2 + 2 Br- = ZnBr2 + -log_k -0.98 +Zn+2 + F- = ZnF+ + -log_k 1.15 + -delta_h 2.22 kcal +Cd+2 + H2O = CdOH+ + H+ + -log_k -10.08 + -delta_h 13.1 kcal +Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ + -log_k -20.35 +Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ + -log_k -33.3 +Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ + -log_k -47.35 +2 Cd+2 + H2O = Cd2OH+3 + H+ + -log_k -9.39 + -delta_h 10.9 kcal +Cd+2 + H2O + Cl- = CdOHCl + H+ + -log_k -7.404 + -delta_h 4.355 kcal +Cd+2 + NO3- = CdNO3+ + -log_k 0.4 + -delta_h -5.2 kcal + -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 +Cd+2 + Cl- = CdCl+ + -log_k 1.98 + -delta_h 0.59 kcal + -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 +Cd+2 + 2 Cl- = CdCl2 + -log_k 2.6 + -delta_h 1.24 kcal + -Vm 5.53 +Cd+2 + 3 Cl- = CdCl3- + -log_k 2.4 + -delta_h 3.9 kcal + -Vm 4.6 0 83.9 0 0 0 0 0 0 1 +Cd+2 + CO3-2 = CdCO3 + -log_k 2.9 +Cd+2 + 2 CO3-2 = Cd(CO3)2-2 + -log_k 6.4 +Cd+2 + HCO3- = CdHCO3+ + -log_k 1.5 +Cd+2 + SO4-2 = CdSO4 + -log_k 2.46 + -delta_h 1.08 kcal + -Vm 10.4 0 57.9 +Cd+2 + 2 SO4-2 = Cd(SO4)2-2 + -log_k 3.5 + -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 +Cd+2 + Br- = CdBr+ + -log_k 2.17 + -delta_h -0.81 kcal +Cd+2 + 2 Br- = CdBr2 + -log_k 2.9 +Cd+2 + F- = CdF+ + -log_k 1.1 +Cd+2 + 2 F- = CdF2 + -log_k 1.5 +Cd+2 + HS- = CdHS+ + -log_k 10.17 +Cd+2 + 2 HS- = Cd(HS)2 + -log_k 16.53 +Cd+2 + 3 HS- = Cd(HS)3- + -log_k 18.71 +Cd+2 + 4 HS- = Cd(HS)4-2 + -log_k 20.9 +Pb+2 + H2O = PbOH+ + H+ + -log_k -7.71 +Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ + -log_k -17.12 +Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ + -log_k -28.06 +Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ + -log_k -39.7 +2 Pb+2 + H2O = Pb2OH+3 + H+ + -log_k -6.36 +Pb+2 + Cl- = PbCl+ + -log_k 1.6 + -delta_h 4.38 kcal + -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt +Pb+2 + 2 Cl- = PbCl2 + -log_k 1.8 + -delta_h 1.08 kcal + -Vm 6.5402 8.1879 2.5318 -3.1175 -.03 # supcrt +Pb+2 + 3 Cl- = PbCl3- + -log_k 1.7 + -delta_h 2.17 kcal + -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt +Pb+2 + 4 Cl- = PbCl4-2 + -log_k 1.38 + -delta_h 3.53 kcal + -Vm 16.415 32.2997 -6.9452 -4.1143 2.3118 # supcrt +Pb+2 + CO3-2 = PbCO3 + -log_k 7.24 +Pb+2 + 2 CO3-2 = Pb(CO3)2-2 + -log_k 10.64 +Pb+2 + HCO3- = PbHCO3+ + -log_k 2.9 +Pb+2 + SO4-2 = PbSO4 + -log_k 2.75 +Pb+2 + 2 SO4-2 = Pb(SO4)2-2 + -log_k 3.47 +Pb+2 + 2 HS- = Pb(HS)2 + -log_k 15.27 +Pb+2 + 3 HS- = Pb(HS)3- + -log_k 16.57 +3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ + -log_k -23.88 + -delta_h 26.5 kcal +Pb+2 + NO3- = PbNO3+ + -log_k 1.17 +Pb+2 + Br- = PbBr+ + -log_k 1.77 + -delta_h 2.88 kcal +Pb+2 + 2 Br- = PbBr2 + -log_k 1.44 +Pb+2 + F- = PbF+ + -log_k 1.25 +Pb+2 + 2 F- = PbF2 + -log_k 2.56 +Pb+2 + 3 F- = PbF3- + -log_k 3.42 +Pb+2 + 4 F- = PbF4-2 + -log_k 3.1 + +PHASES +Calcite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.48 + -delta_h -2.297 kcal +# begin modification stimela.dat +# analytic not modified, kept as in version 3.6.2, which is in accordance to Standard Methods 2330 (2016) +# -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic -171.9065 -0.077993 2839.319 71.595 # changed in version 3.7.0, March 10 2021 +# end modification stimela.dat + -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) +Aragonite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 + -delta_h -2.589 kcal + -analytic -171.9773 -0.077993 2903.293 71.595 + -Vm 34.04 +# begin modification stimela.dat +# adding Vaterite from Aragonite according Standard Methods 2330 (2010) +Vaterite + CaCO3 = CO3-2 + Ca+2 + -log_k -8.336 # overruled by -analytic + -delta_h -2.589 kcal # overruled by -analytic + -analytic -172.1295 -0.077993 3074.688 71.595 + -Vm 39.41 cm3/mol # MW (100.09 g/mol) / rho (2.54 g/cm3) +# end modification stimela.dat +Dolomite + CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 + -log_k -17.09 + -delta_h -9.436 kcal + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275 + -Vm 64.5 +Siderite + FeCO3 = Fe+2 + CO3-2 + -log_k -10.89 + -delta_h -2.48 kcal + -Vm 29.2 +Rhodochrosite + MnCO3 = Mn+2 + CO3-2 + -log_k -11.13 + -delta_h -1.43 kcal + -Vm 31.1 +Strontianite + SrCO3 = Sr+2 + CO3-2 + -log_k -9.271 + -delta_h -0.4 kcal + -analytic 155.0305 0 -7239.594 -56.58638 + -Vm 39.69 +Witherite + BaCO3 = Ba+2 + CO3-2 + -log_k -8.562 + -delta_h 0.703 kcal + -analytic 607.642 0.121098 -20011.25 -236.4948 + -Vm 46 +Gypsum + CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O + -log_k -4.58 + -delta_h -0.109 kcal + -analytic 68.2401 0 -3221.51 -25.0627 + -analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62 + -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) +Anhydrite + CaSO4 = Ca+2 + SO4-2 + -log_k -4.36 + -delta_h -1.71 kcal + -analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323 + -Vm 46.1 # 136.14 / 2.95 +Celestite + SrSO4 = Sr+2 + SO4-2 + -log_k -6.63 + -delta_h -4.037 kcal + # -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0 + -analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464 + -Vm 46.4 +Barite + BaSO4 = Ba+2 + SO4-2 + -log_k -9.97 + -delta_h 6.35 kcal + -analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960 + -Vm 52.9 +Arcanite + K2SO4 = SO4-2 + 2 K+ + log_k -1.776; -delta_h 5 kcal + -analytical_expression 674.142 0.30423 -18037 -280.236 0 -1.44055e-4 # ref. 3 + # Note, the Linke and Seidell data may give subsaturation in other xpt's, SI = -0.06 + -Vm 65.5 +Mirabilite + Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O + -analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3 + Vm 216 +Thenardite + Na2SO4 = 2 Na+ + SO4-2 + -analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3 + -Vm 52.9 +Epsomite + MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O + log_k -1.74; -delta_h 10.57 kJ + -analytical_expression -3.59 6.21e-3 + Vm 147 +Hexahydrite + MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O + log_k -1.57; -delta_h 2.35 kJ + -analytical_expression -1.978 1.38e-3 + Vm 132 +Kieserite + MgSO4:H2O = Mg+2 + SO4-2 + H2O + log_k -1.16; -delta_h 9.22 kJ + -analytical_expression 29.485 -5.07e-2 0 -2.662 -7.95e5 + Vm 53.8 +Hydroxyapatite + Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 + -log_k -3.421 + -delta_h -36.155 kcal + -Vm 128.9 +Fluorite + CaF2 = Ca+2 + 2 F- + -log_k -10.6 + -delta_h 4.69 kcal + -analytic 66.348 0 -4298.2 -25.271 + -Vm 15.7 +SiO2(a) + SiO2 + 2 H2O = H4SiO4 + -log_k -2.71 + -delta_h 3.34 kcal + -analytic -0.26 0 -731 +Chalcedony + SiO2 + 2 H2O = H4SiO4 + -log_k -3.55 + -delta_h 4.72 kcal + -analytic -0.09 0 -1032 + -Vm 23.1 +Quartz + SiO2 + 2 H2O = H4SiO4 + -log_k -3.98 + -delta_h 5.99 kcal + -analytic 0.41 0 -1309 + -Vm 22.67 +Gibbsite + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 8.11 + -delta_h -22.8 kcal + -Vm 32.22 +Al(OH)3(a) + Al(OH)3 + 3 H+ = Al+3 + 3 H2O + -log_k 10.8 + -delta_h -26.5 kcal +Kaolinite + Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 + -log_k 7.435 + -delta_h -35.3 kcal + -Vm 99.35 +Albite + NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 + -log_k -18.002 + -delta_h 25.896 kcal + -Vm 101.31 +Anorthite + CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 + -log_k -19.714 + -delta_h 11.58 kcal + -Vm 105.05 +K-feldspar + KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 + -log_k -20.573 + -delta_h 30.82 kcal + -Vm 108.15 +K-mica + KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 + -log_k 12.703 + -delta_h -59.376 kcal +Chlorite(14A) + Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O + -log_k 68.38 + -delta_h -151.494 kcal +Ca-Montmorillonite + Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ + -log_k -45.027 + -delta_h 58.373 kcal + -Vm 156.16 +Talc + Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 + -log_k 21.399 + -delta_h -46.352 kcal + -Vm 68.34 +Illite + K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ + -log_k -40.267 + -delta_h 54.684 kcal + -Vm 141.48 +Chrysotile + Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 + -log_k 32.2 + -delta_h -46.8 kcal + -analytic 13.248 0 10217.1 -6.1894 + -Vm 106.5808 # 277.11/2.60 +Sepiolite + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 15.76 + -delta_h -10.7 kcal + -Vm 143.765 +Sepiolite(d) + Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5 H2O = 2 Mg+2 + 3 H4SiO4 + -log_k 18.66 +Hematite + Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O + -log_k -4.008 + -delta_h -30.845 kcal + -Vm 30.39 +Goethite + FeOOH + 3 H+ = Fe+3 + 2 H2O + -log_k -1 + -delta_h -14.48 kcal + -Vm 20.84 +Fe(OH)3(a) + Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O + -log_k 4.891 +Pyrite + FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- + -log_k -18.479 + -delta_h 11.3 kcal + -Vm 23.48 +FeS(ppt) + FeS + H+ = Fe+2 + HS- + -log_k -3.915 +Mackinawite + FeS + H+ = Fe+2 + HS- + -log_k -4.648 + -Vm 20.45 +Sulfur + S + 2 H+ + 2 e- = H2S + -log_k 4.882 + -delta_h -9.5 kca +Vivianite + Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O + -log_k -36 +Pyrolusite # H2O added for surface calc's + MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O + -log_k 41.38 + -delta_h -65.11 kcal +Hausmannite + Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O + -log_k 61.03 + -delta_h -100.64 kcal +Manganite + MnOOH + 3 H+ + e- = Mn+2 + 2 H2O + -log_k 25.34 +Pyrochroite + Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O + -log_k 15.2 +Halite + NaCl = Cl- + Na+ + log_k 1.57 + -delta_h 1.37 + #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. + -Vm 27.1 +Sylvite + KCl = K+ + Cl- + log_k 0.9 + -delta_h 8.5 + # -analytic 3.984 0.0 -919.55 + Vm 37.5 +# Gases... +CO2(g) + CO2 = CO2 + -log_k -1.468 + -delta_h -4.776 kcal + -analytic 10.5624 -2.3547e-2 -3972.8 0 5.8746e5 1.9194e-5 + -T_c 304.2 # critical T, K + -P_c 72.86 # critical P, atm + -Omega 0.225 # acentric factor +H2O(g) + H2O = H2O + -log_k 1.506; delta_h -44.03 kJ + -T_c 647.3; -P_c 217.6; -Omega 0.344 + -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 +O2(g) + O2 = O2 + -log_k -2.8983 + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 +H2(g) + H2 = H2 + -log_k -3.105 + -delta_h -4.184 kJ + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 +N2(g) + N2 = N2 + -log_k -3.1864 + -analytic -58.453 1.818e-3 3199 17.909 -27460 + -T_c 126.2; -P_c 33.5; -Omega 0.039 +H2S(g) + H2S = H+ + HS- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +CH4(g) + CH4 = CH4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +# begin modification stimela.dat +# uncommented Amm definitions +Amm(g) + Amm = Amm + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# end modification stimela.dat +NH3(g) + NH3 = NH3 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +# redox-uncoupled gases +Oxg(g) + Oxg = Oxg + -analytic -7.5001 7.8981e-3 0 0 2.0027e5 + -T_c 154.6; -P_c 49.8; -Omega 0.021 +Hdg(g) + Hdg = Hdg + -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 + -T_c 33.2; -P_c 12.8; -Omega -0.225 +Ntg(g) + Ntg = Ntg + -analytic -58.453 1.818e-3 3199 17.909 -27460 + T_c 126.2; -P_c 33.5; -Omega 0.039 +Mtg(g) + Mtg = Mtg + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +H2Sg(g) + H2Sg = H+ + HSg- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +# begin modification stimela.dat +# uniform notation of elements in redox-uncoupled gases +[N-3]H3(g) + [N-3]H3 = [N-3]H3 + -log_k 1.7966 + -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 + -T_c 405.6; -P_c 111.3; -Omega 0.25 +[C-4]H4(g) + [C-4]H4 = [C-4]H4 + -log_k -2.8 + -analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C + -T_c 190.6; -P_c 45.4; -Omega 0.008 +H2[S-2](g) + H2[S-2] = H+ + H[S-2]- + log_k -7.93 + -delta_h 9.1 + -analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816 + -T_c 373.2; -P_c 88.2; -Omega 0.1 +# end modification stimela.dat +Melanterite + FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 + -log_k -2.209 + -delta_h 4.91 kcal + -analytic 1.447 -0.004153 0 0 -214949 +Alunite + KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O + -log_k -1.4 + -delta_h -50.25 kcal +Jarosite-K + KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 + -log_k -9.21 + -delta_h -31.28 kcal +Zn(OH)2(e) + Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O + -log_k 11.5 +Smithsonite + ZnCO3 = Zn+2 + CO3-2 + -log_k -10 + -delta_h -4.36 kcal +Sphalerite + ZnS + H+ = Zn+2 + HS- + -log_k -11.618 + -delta_h 8.25 kcal +Willemite 289 + Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 + -log_k 15.33 + -delta_h -33.37 kcal +Cd(OH)2 + Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O + -log_k 13.65 +Otavite 315 + CdCO3 = Cd+2 + CO3-2 + -log_k -12.1 + -delta_h -0.019 kcal +CdSiO3 328 + CdSiO3 + H2O + 2 H+ = Cd+2 + H4SiO4 + -log_k 9.06 + -delta_h -16.63 kcal +CdSO4 329 + CdSO4 = Cd+2 + SO4-2 + -log_k -0.1 + -delta_h -14.74 kcal +Cerussite 365 + PbCO3 = Pb+2 + CO3-2 + -log_k -13.13 + -delta_h 4.86 kcal +Anglesite 384 + PbSO4 = Pb+2 + SO4-2 + -log_k -7.79 + -delta_h 2.15 kcal +Pb(OH)2 389 + Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O + -log_k 8.15 + -delta_h -13.99 kcal +GAS_BINARY_PARAMETERS +H2O(g) CO2(g) 0.19 +H2O(g) H2S(g) 0.19 +H2O(g) H2Sg(g) 0.19 +H2O(g) CH4(g) 0.49 +H2O(g) Mtg(g) 0.49 +H2O(g) Methane(g) 0.49 +H2O(g) N2(g) 0.49 +H2O(g) Ntg(g) 0.49 +H2O(g) Ethane(g) 0.49 +H2O(g) Propane(g) 0.55 +# begin modification stimela.dat +# define for added redox-uncoupled gases +H2O(g) H2[S-2](g) 0.19 +H2O(g) [C-4]H4(g) 0.49 +# end modification stimela.dat + +EXCHANGE_MASTER_SPECIES + X X- +EXCHANGE_SPECIES + X- = X- + -log_k 0 + + Na+ + X- = NaX + -log_k 0 + -gamma 4.08 0.082 + + K+ + X- = KX + -log_k 0.7 + -gamma 3.5 0.015 + -delta_h -4.3 # Jardine & Sparks, 1984 + + Li+ + X- = LiX + -log_k -0.08 + -gamma 6 0 + -delta_h 1.4 # Merriam & Thomas, 1956 + +# !!!!! +# H+ + X- = HX +# -log_k 1.0 +# -gamma 9.0 0 + +# begin modification stimela.dat +# uncommented Amm definitions + AmmH+ + X- = AmmHX + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 +# definition [N-3]H4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 +# end modification stimela.dat + NH4+ + X- = NH4X + -log_k 0.6 + -gamma 2.5 0 + -delta_h -2.4 # Laudelout et al., 1968 + + Ca+2 + 2 X- = CaX2 + -log_k 0.8 + -gamma 5 0.165 + -delta_h 7.2 # Van Bladel & Gheyl, 1980 + + Mg+2 + 2 X- = MgX2 + -log_k 0.6 + -gamma 5.5 0.2 + -delta_h 7.4 # Laudelout et al., 1968 + + Sr+2 + 2 X- = SrX2 + -log_k 0.91 + -gamma 5.26 0.121 + -delta_h 5.5 # Laudelout et al., 1968 + + Ba+2 + 2 X- = BaX2 + -log_k 0.91 + -gamma 4 0.153 + -delta_h 4.5 # Laudelout et al., 1968 + + Mn+2 + 2 X- = MnX2 + -log_k 0.52 + -gamma 6 0 + + Fe+2 + 2 X- = FeX2 + -log_k 0.44 + -gamma 6 0 + + Cu+2 + 2 X- = CuX2 + -log_k 0.6 + -gamma 6 0 + + Zn+2 + 2 X- = ZnX2 + -log_k 0.8 + -gamma 5 0 + + Cd+2 + 2 X- = CdX2 + -log_k 0.8 + -gamma 0 0 + + Pb+2 + 2 X- = PbX2 + -log_k 1.05 + -gamma 0 0 + + Al+3 + 3 X- = AlX3 + -log_k 0.41 + -gamma 9 0 + + AlOH+2 + 2 X- = AlOHX2 + -log_k 0.89 + -gamma 0 0 + +SURFACE_MASTER_SPECIES + Hfo_s Hfo_sOH + Hfo_w Hfo_wOH +SURFACE_SPECIES +# All surface data from +# Dzombak and Morel, 1990 +# +# +# Acid-base data from table 5.7 +# +# strong binding site--Hfo_s, + + Hfo_sOH = Hfo_sOH + -log_k 0 + + Hfo_sOH + H+ = Hfo_sOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_sOH = Hfo_sO- + H+ + -log_k -8.93 # = -pKa2,int + +# weak binding site--Hfo_w + + Hfo_wOH = Hfo_wOH + -log_k 0 + + Hfo_wOH + H+ = Hfo_wOH2+ + -log_k 7.29 # = pKa1,int + + Hfo_wOH = Hfo_wO- + H+ + -log_k -8.93 # = -pKa2,int +############################################### +# CATIONS # +############################################### +# +# Cations from table 10.1 or 10.5 +# +# Calcium + Hfo_sOH + Ca+2 = Hfo_sOHCa+2 + -log_k 4.97 + + Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ + -log_k -5.85 +# Strontium + Hfo_sOH + Sr+2 = Hfo_sOHSr+2 + -log_k 5.01 + + Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ + -log_k -6.58 + + Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2 H+ + -log_k -17.6 +# Barium + Hfo_sOH + Ba+2 = Hfo_sOHBa+2 + -log_k 5.46 + + Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ + -log_k -7.2 # table 10.5 +# +# Cations from table 10.2 +# +# Cadmium + Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ + -log_k 0.47 + + Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ + -log_k -2.91 +# Zinc + Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ + -log_k 0.99 + + Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ + -log_k -1.99 +# Copper + Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ + -log_k 2.89 + + Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ + -log_k 0.6 # table 10.5 +# Lead + Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ + -log_k 4.65 + + Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ + -log_k 0.3 # table 10.5 +# +# Derived constants table 10.5 +# +# Magnesium + Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ + -log_k -4.6 +# Manganese + Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ + -log_k -0.4 # table 10.5 + + Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ + -log_k -3.5 # table 10.5 +# Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, EST 36, 3096 + Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ + -log_k -0.95 +# Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M + Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ + -log_k -2.98 + + Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2 H+ + -log_k -11.55 +############################################### +# ANIONS # +############################################### +# +# Anions from table 10.6 +# +# Phosphate + Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O + -log_k 31.29 + + Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O + -log_k 25.39 + + Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O + -log_k 17.72 +# +# Anions from table 10.7 +# +# Borate + Hfo_wOH + H3BO3 = Hfo_wH2BO3 + H2O + -log_k 0.62 +# +# Anions from table 10.8 +# +# Sulfate + Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O + -log_k 7.78 + + Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 + -log_k 0.79 +# +# Derived constants table 10.10 +# + Hfo_wOH + F- + H+ = Hfo_wF + H2O + -log_k 8.7 + + Hfo_wOH + F- = Hfo_wOHF- + -log_k 1.6 +# +# Carbonate: Van Geen et al., 1994 reoptimized for D&M model +# + Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O + -log_k 12.56 + + Hfo_wOH + CO3-2 + 2 H+ = Hfo_wHCO3 + H2O + -log_k 20.62 +# +# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422. +# + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 + +MEAN_GAMMAS +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 + +RATES + +########### +#Quartz +########### +# +####### +# Example of quartz kinetic rates block: +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 + +Quartz + -start +1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 +2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol +3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) +4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz +5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 + +10 dif_temp = 1/TK - 1/298 +20 pk_w = 13.7 + 4700.4 * dif_temp +40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) +# Integrate... +50 SAVE moles * TIME + -end + +########### +#K-feldspar +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L +# GFW Kspar 0.278 kg/mol +# +# Moles of Kspar per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space +# Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere +# Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar +# +# +# Example of KINETICS data block for K-feldspar rate: +# KINETICS 1 +# K-feldspar +# -m0 2.18 # 10% Kspar, 0.1 mm cubes +# -m 2.18 # Moles per L pore space +# -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 + +K-feldspar + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM K-Feldspar parameters +10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) +280 moles = rate * TIME +290 SAVE moles + -end + + +########### +#Albite +########### +# +# Sverdrup and Warfvinge, 1995, Estimating field weathering rates +# using laboratory kinetics: Reviews in mineralogy and geochemistry, +# vol. 31, p. 485-541. +# +# As described in: +# Appelo and Postma, 2005, Geochemistry, groundwater +# and pollution, 2nd Edition: A.A. Balkema Publishers, +# p. 162-163 and 395-399. +# +# Example of KINETICS data block for Albite rate: +# KINETICS 1 +# Albite +# -m0 0.46 # 2% Albite, 0.1 mm cubes +# -m 0.46 # Moles per L pore space +# -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate +# -time 1.5 year in 40 +# +# Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) +# Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L +# GFW Albite 0.262 kg/mol +# +# Moles of Albite per liter pore space calculation: +# Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space +# Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space +# Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space +# +# Specific area calculation: +# Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere +# Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere +# Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere +# Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere +# Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite + +Albite + -start +1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 +2 REM PARM(1) = Specific area of Albite m^2/mol Albite +3 REM PARM(2) = Adjusts lab rate to field rate +4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) +5 REM Albite parameters +10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 +20 RESTORE 10 +30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH +40 DATA 3500, 2000, 2500, 2000 +50 RESTORE 40 +60 READ e_H, e_H2O, e_OH, e_CO2 +70 pk_CO2 = 13 +80 n_CO2 = 0.6 +100 REM Generic rate follows +110 dif_temp = 1/TK - 1/281 +120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") +130 REM rate by H+ +140 pk_H = pk_H + e_H * dif_temp +150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) +160 REM rate by hydrolysis +170 pk_H2O = pk_H2O + e_H2O * dif_temp +180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) +190 REM rate by OH- +200 pk_OH = pk_OH + e_OH * dif_temp +210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH +220 REM rate by CO2 +230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp +240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 +250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 +260 area = PARM(1) * M0 *(M/M0)^0.67 +270 rate = PARM(2) * area * rate * (1-SR("Albite")) +280 moles = rate * TIME +290 SAVE moles + -end + +######## +#Calcite +######## +# Example of KINETICS data block for calcite rate, +# in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 +# KINETICS 1 +# Calcite +# -tol 1e-8 +# -m0 3.e-3 +# -m 3.e-3 +# -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor +# -time 1 day + +Calcite + -start +1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite +2 REM PARM(2) = exponent for M/M0 + +10 si_cc = SI("Calcite") +20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 +30 k1 = 10^(0.198 - 444 / TK ) +40 k2 = 10^(2.84 - 2177 /TK ) +50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) +60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) +80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M +110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) +120 rate = rate * (1 - 10^(2/3*si_cc)) +130 moles = rate * 0.001 * TIME # convert from mmol to mol +200 SAVE moles + -end + +####### +#Pyrite +####### +# +# Williamson, M.A. and Rimstidt, J.D., 1994, +# Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, +# rate equation is mol m^-2 s^-1. +# +# Example of KINETICS data block for pyrite rate: +# KINETICS 1 +# Pyrite +# -tol 1e-8 +# -m0 5.e-4 +# -m 5.e-4 +# -parms 0.3 0.67 .5 -0.11 +# -time 1 day in 10 +Pyrite + -start +1 REM Williamson and Rimstidt, 1994 +2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) +3 REM PARM(2) = exp for (M/M0) +4 REM PARM(3) = exp for O2 +5 REM PARM(4) = exp for H+ + +10 REM Dissolution in presence of DO +20 if (M <= 0) THEN GOTO 200 +30 if (SI("Pyrite") >= 0) THEN GOTO 200 +40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") +50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) +60 moles = 10^(log_area + log_rate) * TIME +200 SAVE moles + -end + +########## +#Organic_C +########## +# +# Example of KINETICS data block for SOC (sediment organic carbon): +# KINETICS 1 +# Organic_C +# -formula C +# -tol 1e-8 +# -m 5e-3 # SOC in mol +# -time 30 year in 15 +Organic_C + -start +1 REM Additive Monod kinetics for SOC (sediment organic carbon) +2 REM Electron acceptors: O2, NO3, and SO4 + +10 if (M <= 0) THEN GOTO 200 +20 mO2 = MOL("O2") +30 mNO3 = TOT("N(5)") +40 mSO4 = TOT("S(6)") +50 k_O2 = 1.57e-9 # 1/sec +60 k_NO3 = 1.67e-11 # 1/sec +70 k_SO4 = 1.e-13 # 1/sec +80 rate = k_O2 * mO2/(2.94e-4 + mO2) +90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) +100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) +110 moles = rate * M * (M/M0) * TIME +200 SAVE moles + -end + +########### +#Pyrolusite +########### +# +# Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. +# Rate equation given as mol L^-1 s^-1 +# +# Example of KINETICS data block for Pyrolusite +# KINETICS 1-12 +# Pyrolusite +# -tol 1.e-7 +# -m0 0.1 +# -m 0.1 +# -time 0.5 day in 10 +Pyrolusite + -start +10 if (M <= 0) THEN GOTO 200 +20 sr_pl = SR("Pyrolusite") +30 if (sr_pl > 1) THEN GOTO 100 +40 REM sr_pl <= 1, undersaturated +50 Fe_t = TOT("Fe(2)") +60 if Fe_t < 1e-8 then goto 200 +70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) +80 GOTO 200 +100 REM sr_pl > 1, supersaturated +110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME +200 SAVE moles * SOLN_VOL + -end + +END +# ============================================================================================= +#(a) means amorphous. (d) means disordered, or less crystalline. +#(14A) refers to 14 angstrom spacing of clay planes. FeS(ppt), +#precipitated, indicates an initial precipitate that is less crystalline. +#Zn(OH)2(e) indicates a specific crystal form, epsilon. +# ============================================================================================= +# For the reaction aA + bB = cC + dD, +# with delta_v = c*Vm(C) + d*Vm(D) - a*Vm(A) - b*Vm(B), +# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT). +# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin. +# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS. +# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are +# hard-coded in calc_PR(): +# kij CH4 CO2 H2S N2 +# H2O 0.49 0.19 0.19 0.49 +# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file. +# ============================================================================================= +# The molar volumes of solids are entered with +# -Vm vm cm3/mol +# vm is the molar volume, cm3/mol (default), but dm3/mol and m3/mol are permitted. +# Data for minerals' vm (= MW (g/mol) / rho (g/cm3)) are defined using rho from +# Deer, Howie and Zussman, The rock-forming minerals, Longman. +# -------------------- +# Temperature- and pressure-dependent volumina of aqueous species are calculated with a Redlich- +# type equation (cf. Redlich and Meyer, Chem. Rev. 64, 221), from parameters entered with +# -Vm a1 a2 a3 a4 W a0 i1 i2 i3 i4 +# The volume (cm3/mol) is +# Vm(T, pb, I) = 41.84 * (a1 * 0.1 + a2 * 100 / (2600 + pb) + a3 / (T - 228) + +# a4 * 1e4 / (2600 + pb) / (T - 228) - W * QBrn) +# + z^2 / 2 * Av * f(I^0.5) +# + (i1 + i2 / (T - 228) + i3 * (T - 228)) * I^i4 +# Volumina at I = 0 are obtained using supcrt92 formulas (Johnson et al., 1992, CG 18, 899). +# 41.84 transforms cal/bar/mol into cm3/mol. +# pb is pressure in bar. +# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation, +# W is fitted on measured solution densities. +# z is charge of the solute species. +# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). +# a0 is the ion-size parameter in the extended Debye-Hückel equation: +# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5), +# a0 = -gamma x for cations, = 0 for anions. +# For details, consult ref. 1. +# ============================================================================================= +# The viscosity is calculated with a (modified) Jones-Dole equation: +# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i) +# Parameters are for calculating the B and D terms: +# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0 +# # b0 b1 b2 d1 d2 d3 tan +# z_i is absolute charge number, m_i is molality of i +# B_i = b0 + b1 exp(-b2 * tc) +# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions +# D_i = d1 * exp(-d2 tc) +# n_i = (I^d3 * (1 + fI) + ((z_i^2 + z_i) / 2 · m_i)^d3) / (2 + fI), fI is an ionic strength term. +# For details, consult ref. 4. +# +# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. +# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725. +# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113. +# ref. 4: Appelo and Parkhurst in prep., for details see subroutine viscosity in transport.cpp +# +# ============================================================================================= +# It remains the responsibility of the user to check the calculated results, for example with +# measured solubilities as a function of (P, T). diff --git a/database/wateq4f.dat b/database/wateq4f.dat index 3e69cd86..ef4fc54e 100644 --- a/database/wateq4f.dat +++ b/database/wateq4f.dat @@ -7,72 +7,72 @@ SOLUTION_MASTER_SPECIES -Ag Ag+ 0 107.868 107.868 -Al Al+3 0 26.9815 26.9815 -Alkalinity CO3-2 1 50.05 50.05 -As H3AsO4 -1 74.9216 74.9216 -As(+3) H3AsO3 0 74.9216 74.9216 -As(+5) H3AsO4 -1 74.9216 -B H3BO3 0 10.81 10.81 -Ba Ba+2 0 137.34 137.34 -Br Br- 0 79.904 79.904 -C CO3-2 2 61.0173 12.0111 -C(+4) CO3-2 2 61.0173 -C(-4) CH4 0 16.042 -Ca Ca+2 0 40.08 40.08 -Cd Cd+2 0 112.4 112.4 -Cl Cl- 0 35.453 35.453 -Cs Cs+ 0 132.905 132.905 -Cu Cu+2 0 63.546 63.546 -Cu(+1) Cu+1 0 63.546 -Cu(+2) Cu+2 0 63.546 -E e- 1 0 0 -F F- 0 18.9984 18.9984 -Fe Fe+2 0 55.847 55.847 -Fe(+2) Fe+2 0 55.847 -Fe(+3) Fe+3 -2 55.847 -Fulvate Fulvate-2 0 650 650 -H H+ -1 1.008 1.008 -H(0) H2 0 1.008 -H(1) H+ -1 1.008 -Humate Humate-2 0 2000 2000 -I I- 0 126.9044 126.9044 -K K+ 0 39.102 39.102 -Li Li+ 0 6.939 6.939 -Mg Mg+2 0 24.312 24.312 -Mn Mn+2 0 54.938 54.938 -Mn(2) Mn+2 0 54.938 -Mn(3) Mn+3 0 54.938 -Mn(6) MnO4-2 0 54.938 -Mn(7) MnO4- 0 54.938 -N NO3- 0 14.0067 14.0067 -N(-3) NH4+ 0 14.0067 -N(0) N2 0 14.0067 -N(+3) NO2- 0 14.0067 -N(+5) NO3- 0 14.0067 -Na Na+ 0 22.9898 22.9898 -Ni Ni+2 0 58.71 58.71 -O H2O 0 16 16 -O(-2) H2O 0 18.016 -O(0) O2 0 16 -P PO4-3 2 30.9738 30.9738 -Pb Pb+2 0 207.19 207.19 -Rb Rb+ 0 85.47 85.47 -S SO4-2 0 96.0616 32.064 -S(-2) H2S 0 32.064 -S(6) SO4-2 0 96.0616 -Se SeO4-2 0 78.96 78.96 -Se(-2) HSe- 0 78.96 -Se(4) SeO3-2 0 78.96 -Se(6) SeO4-2 0 78.96 -Si H4SiO4 0 60.0843 28.0843 -Sr Sr+2 0 87.62 87.62 -Zn Zn+2 0 65.37 65.37 -U UO2+2 0 238.029 238.029 -U(3) U+3 0 238.029 238.029 -U(4) U+4 0 238.029 238.029 -U(5) UO2+ 0 238.029 238.029 -U(6) UO2+2 0 238.029 238.029 +Ag Ag+ 0 107.868 107.868 +Al Al+3 0 26.9815 26.9815 +Alkalinity CO3-2 1 50.05 50.05 +As H3AsO4 -1 74.9216 74.9216 +As(+3) H3AsO3 0 74.9216 74.9216 +As(+5) H3AsO4 -1 74.9216 +B H3BO3 0 10.81 10.81 +Ba Ba+2 0 137.34 137.34 +Br Br- 0 79.904 79.904 +C CO3-2 2 61.0173 12.0111 +C(+4) CO3-2 2 61.0173 +C(-4) CH4 0 16.042 +Ca Ca+2 0 40.08 40.08 +Cd Cd+2 0 112.4 112.4 +Cl Cl- 0 35.453 35.453 +Cs Cs+ 0 132.905 132.905 +Cu Cu+2 0 63.546 63.546 +Cu(+1) Cu+1 0 63.546 +Cu(+2) Cu+2 0 63.546 +E e- 1 0 0 +F F- 0 18.9984 18.9984 +Fe Fe+2 0 55.847 55.847 +Fe(+2) Fe+2 0 55.847 +Fe(+3) Fe+3 -2 55.847 +Fulvate Fulvate-2 0 650 650 +H H+ -1 1.008 1.008 +H(0) H2 0 1.008 +H(1) H+ -1 1.008 +Humate Humate-2 0 2000 2000 +I I- 0 126.9044 126.9044 +K K+ 0 39.102 39.102 +Li Li+ 0 6.939 6.939 +Mg Mg+2 0 24.312 24.312 +Mn Mn+2 0 54.938 54.938 +Mn(2) Mn+2 0 54.938 +Mn(3) Mn+3 0 54.938 +Mn(6) MnO4-2 0 54.938 +Mn(7) MnO4- 0 54.938 +N NO3- 0 14.0067 14.0067 +N(-3) NH4+ 0 14.0067 +N(0) N2 0 14.0067 +N(+3) NO2- 0 14.0067 +N(+5) NO3- 0 14.0067 +Na Na+ 0 22.9898 22.9898 +Ni Ni+2 0 58.71 58.71 +O H2O 0 16 16 +O(-2) H2O 0 18.016 +O(0) O2 0 16 +P PO4-3 2 30.9738 30.9738 +Pb Pb+2 0 207.19 207.19 +Rb Rb+ 0 85.47 85.47 +S SO4-2 0 96.0616 32.064 +S(-2) H2S 0 32.064 +S(6) SO4-2 0 96.0616 +Se SeO4-2 0 78.96 78.96 +Se(-2) HSe- 0 78.96 +Se(4) SeO3-2 0 78.96 +Se(6) SeO4-2 0 78.96 +Si H4SiO4 0 60.0843 28.0843 +Sr Sr+2 0 87.62 87.62 +Zn Zn+2 0 65.37 65.37 +U UO2+2 0 238.029 238.029 +U(3) U+3 0 238.029 238.029 +U(4) U+4 0 238.029 238.029 +U(5) UO2+ 0 238.029 238.029 +U(6) UO2+2 0 238.029 238.029 SOLUTION_SPECIES @@ -1345,53 +1345,53 @@ SOLUTION_SPECIES Fe+2 + 3 HS- = Fe(HS)3- log_k 10.987 -#H2AsO3- 478 - H3AsO3 = H2AsO3- + H+ - log_k -9.15 - delta_h 27.54 kJ +#H2AsO3- 478 + H3AsO3 = H2AsO3- + H+ + log_k -9.15 + delta_h 27.54 kJ -#HAsO3-2 479 - H3AsO3 = HAsO3-2 + 2 H+ - log_k -23.85 - delta_h 59.41 kJ +#HAsO3-2 479 + H3AsO3 = HAsO3-2 + 2 H+ + log_k -23.85 + delta_h 59.41 kJ -#AsO3-3 480 - H3AsO3 = AsO3-3 + 3 H+ - log_k -39.55 - delta_h 84.73 kJ +#AsO3-3 480 + H3AsO3 = AsO3-3 + 3 H+ + log_k -39.55 + delta_h 84.73 kJ #H4AsO3+ 481 H3AsO3 + H+ = H4AsO3+ log_k -0.305 -#H2AsO4- 482 - H3AsO4 = H2AsO4- + H+ - log_k -2.3 - delta_h -7.066 kJ +#H2AsO4- 482 + H3AsO4 = H2AsO4- + H+ + log_k -2.3 + delta_h -7.066 kJ -#HAsO4-2 483 - H3AsO4 = HAsO4-2 + 2 H+ - log_k -9.46 - delta_h -3.846 kJ +#HAsO4-2 483 + H3AsO4 = HAsO4-2 + 2 H+ + log_k -9.46 + delta_h -3.846 kJ -#AsO43- 484 - H3AsO4 = AsO4-3 + 3 H+ - log_k -21.11 - delta_h 14.354 kJ +#AsO43- 484 + H3AsO4 = AsO4-3 + 3 H+ + log_k -21.11 + delta_h 14.354 kJ #As3 secondary master species 487 - H3AsO4 + H2 = H3AsO3 + H2O - log_k 22.5 - delta_h -117.480344 kJ + H3AsO4 + H2 = H3AsO3 + H2O + log_k 22.5 + delta_h -117.480344 kJ -#As3S4(HS)-2 631 - 3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O - log_k 72.314 +#As3S4(HS)-2 631 + 3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O + log_k 72.314 -gamma 5 0 -#AsS(OH)(HS)- 637 - H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O - log_k 18.038 +#AsS(OH)(HS)- 637 + H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O + log_k 18.038 -gamma 5 0 # @@ -3136,8 +3136,8 @@ Basaluminite 472 As_native 557 As + 3 H2O = H3AsO3 + 3 H+ + 3 e- - log_k -12.532 - delta_h 115.131 kJ + log_k -12.532 + delta_h 115.131 kJ As2O5(cr) 488 As2O5 + 3 H2O = 2 H3AsO4 @@ -3180,17 +3180,17 @@ Arsenolite 497 # As4O6 + 6H2O = 4H3AsO3 # log_k -2.801 # delta_h 14.330 kcal - As2O3 + 3 H2O = 2 H3AsO3 - log_k -1.38 - delta_h 30.041 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.38 + delta_h 30.041 kJ Claudetite 498 # As4O6 + 6H2O = 4H3AsO3 # log_k -3.065 # delta_h 13.290 kcal - As2O3 + 3 H2O = 2 H3AsO3 - log_k -1.34 - delta_h 28.443 kJ + As2O3 + 3 H2O = 2 H3AsO3 + log_k -1.34 + delta_h 28.443 kJ AsI3 499 AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ @@ -3201,20 +3201,20 @@ Orpiment 500 As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ # log_k -60.971 # delta_h 82.890 kcal - log_k -46.3 - delta_h 263.1 kJ + log_k -46.3 + delta_h 263.1 kJ As2S3(am) 132 As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ - log_k -44.9 - delta_h 244.2 kJ + log_k -44.9 + delta_h 244.2 kJ Realgar 501 AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- # log_k -19.747 # delta_h 30.545 kcal - log_k -19.944 - delta_h 129.2625 kJ + log_k -19.944 + delta_h 129.2625 kJ BlaubleiI 533 Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- @@ -3432,7 +3432,7 @@ O2(g) O2 = O2 # log_k -2.960 # delta_h -1.844 kcal - # log K from llnl.dat Aug 23, 2005 + # log K from llnl.dat Aug 23, 2005 log_k -2.8983 -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 @@ -3727,9 +3727,9 @@ SURFACE_SPECIES # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422. # - Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28 - Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 - Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 + Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28 + Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 + Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 RATES ########### @@ -3738,12 +3738,12 @@ RATES # ####### # Example of quartz kinetic rates block: -# KINETICS -# Quartz -# -m0 158.8 # 90 % Qu -# -parms 0.146 1.5 -# -step 3.1536e8 in 10 -# -tol 1e-12 +# KINETICS +# Quartz +# -m0 158.8 # 90 % Qu +# -parms 0.146 1.5 +# -step 3.1536e8 in 10 +# -tol 1e-12 Quartz -start @@ -3756,7 +3756,7 @@ Quartz 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) -# Integrate... +# Integrate... 50 SAVE moles * TIME -end @@ -4033,4 +4033,3 @@ Pyrolusite 200 SAVE moles * SOLN_VOL -end END - diff --git a/examples/c/.github/subtrees.json b/examples/c/.github/subtrees.json new file mode 100644 index 00000000..fe51488c --- /dev/null +++ b/examples/c/.github/subtrees.json @@ -0,0 +1 @@ +[] diff --git a/examples/c/.github/superprojects.json b/examples/c/.github/superprojects.json new file mode 100644 index 00000000..c04bbc0d --- /dev/null +++ b/examples/c/.github/superprojects.json @@ -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" + ] + } +} diff --git a/examples/c/.github/workflows/lint-subtrees.yml b/examples/c/.github/workflows/lint-subtrees.yml new file mode 100644 index 00000000..71d8e58f --- /dev/null +++ b/examples/c/.github/workflows/lint-subtrees.yml @@ -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 }} diff --git a/examples/c/.github/workflows/lint-superprojects.yml b/examples/c/.github/workflows/lint-superprojects.yml new file mode 100644 index 00000000..b46ff4bc --- /dev/null +++ b/examples/c/.github/workflows/lint-superprojects.yml @@ -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 }} diff --git a/examples/c/.github/workflows/subtree.yml b/examples/c/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/examples/c/.github/workflows/subtree.yml @@ -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 }} diff --git a/examples/com/.github/subtrees.json b/examples/com/.github/subtrees.json new file mode 100644 index 00000000..fe51488c --- /dev/null +++ b/examples/com/.github/subtrees.json @@ -0,0 +1 @@ +[] diff --git a/examples/com/.github/superprojects.json b/examples/com/.github/superprojects.json new file mode 100644 index 00000000..b865fe72 --- /dev/null +++ b/examples/com/.github/superprojects.json @@ -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" + ] + } +} diff --git a/examples/com/.github/workflows/lint-subtrees.yml b/examples/com/.github/workflows/lint-subtrees.yml new file mode 100644 index 00000000..71d8e58f --- /dev/null +++ b/examples/com/.github/workflows/lint-subtrees.yml @@ -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 }} diff --git a/examples/com/.github/workflows/lint-superprojects.yml b/examples/com/.github/workflows/lint-superprojects.yml new file mode 100644 index 00000000..b46ff4bc --- /dev/null +++ b/examples/com/.github/workflows/lint-superprojects.yml @@ -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 }} diff --git a/examples/com/.github/workflows/subtree.yml b/examples/com/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/examples/com/.github/workflows/subtree.yml @@ -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 }} diff --git a/examples/com/python/parallel_advect.py b/examples/com/python/parallel_advect.py index a1229d8b..74b01084 100644 --- a/examples/com/python/parallel_advect.py +++ b/examples/com/python/parallel_advect.py @@ -214,7 +214,7 @@ class ReactionModel(object): class PhreeqcCalculator(object): """All PHREEQC calculations happen here. - This is the only place where we interact wit IPhreeqc. + This is the only place where we interact with IPhreeqc. Each instance of this class might run in a different process using `multiprocessing`. """ diff --git a/examples/fortran/.github/subtrees.json b/examples/fortran/.github/subtrees.json new file mode 100644 index 00000000..fe51488c --- /dev/null +++ b/examples/fortran/.github/subtrees.json @@ -0,0 +1 @@ +[] diff --git a/examples/fortran/.github/superprojects.json b/examples/fortran/.github/superprojects.json new file mode 100644 index 00000000..951d3f2d --- /dev/null +++ b/examples/fortran/.github/superprojects.json @@ -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" + ] + } +} diff --git a/examples/fortran/.github/workflows/lint-subtrees.yml b/examples/fortran/.github/workflows/lint-subtrees.yml new file mode 100644 index 00000000..71d8e58f --- /dev/null +++ b/examples/fortran/.github/workflows/lint-subtrees.yml @@ -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 }} diff --git a/examples/fortran/.github/workflows/lint-superprojects.yml b/examples/fortran/.github/workflows/lint-superprojects.yml new file mode 100644 index 00000000..b46ff4bc --- /dev/null +++ b/examples/fortran/.github/workflows/lint-superprojects.yml @@ -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 }} diff --git a/examples/fortran/.github/workflows/subtree.yml b/examples/fortran/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/examples/fortran/.github/workflows/subtree.yml @@ -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 }} diff --git a/gtest/CMakeLists.txt b/gtest/CMakeLists.txt index 565ab4a6..3446347d 100644 --- a/gtest/CMakeLists.txt +++ b/gtest/CMakeLists.txt @@ -128,6 +128,12 @@ configure_file( COPYONLY ) +configure_file( + ../database/stimela.dat + stimela.dat + COPYONLY + ) + configure_file( ../database/ColdChem.dat ColdChem.dat diff --git a/gtest/TestIPhreeqc.cpp b/gtest/TestIPhreeqc.cpp index d387b741..46a6a685 100644 --- a/gtest/TestIPhreeqc.cpp +++ b/gtest/TestIPhreeqc.cpp @@ -26,7 +26,7 @@ TEST(TestIPhreeqc, TestLoadDatabase) std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat", "Amm.dat", "frezchem.dat", "iso.dat", "llnl.dat", "minteq.dat", "minteq.v4.dat", - "sit.dat","ColdChem.dat","core10.dat", + "sit.dat", "stimela.dat" ,"ColdChem.dat","core10.dat", "Tipping_Hurley.dat" }; @@ -283,7 +283,7 @@ TEST(TestIPhreeqc, TestSetErrorOn) ASSERT_EQ(false, ::FileExists("missing.file")); IPhreeqc obj; - ASSERT_EQ(true, obj.GetErrorOn()); // intial setting is true + ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true obj.SetErrorOn(false); ASSERT_EQ(false, obj.GetErrorOn()); @@ -314,7 +314,7 @@ TEST(TestIPhreeqc, TestSetErrorOn2) obj.SetErrorFileOn(true); obj.SetErrorFileName(ERR_FILENAME); - ASSERT_EQ(true, obj.GetErrorOn()); // intial setting is true + ASSERT_EQ(true, obj.GetErrorOn()); // initial setting is true obj.SetErrorOn(false); ASSERT_EQ(false, obj.GetErrorOn()); @@ -3829,7 +3829,7 @@ TEST(TestIPhreeqc, TestCErrorReporter) TEST(TestIPhreeqc, TestDelete) { const char input[] = - "SOLUTION 1 # definition of intial condition 1\n" + "SOLUTION 1 # definition of initial condition 1\n" "COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n" "END\n" "DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n" diff --git a/gtest/TestIPhreeqcLib.cpp b/gtest/TestIPhreeqcLib.cpp index c25cf48c..1244c335 100644 --- a/gtest/TestIPhreeqcLib.cpp +++ b/gtest/TestIPhreeqcLib.cpp @@ -128,7 +128,7 @@ TEST(TestIPhreeqcLib, TestLoadDatabase) std::string FILES[] = { "phreeqc.dat", "pitzer.dat", "wateq4f.dat", "Amm.dat", "frezchem.dat", "iso.dat", "llnl.dat", "minteq.dat", "minteq.v4.dat", - "sit.dat","ColdChem.dat","core10.dat", + "sit.dat", "stimela.dat", "ColdChem.dat","core10.dat", "Tipping_Hurley.dat" }; @@ -190,7 +190,7 @@ TEST(TestIPhreeqcLib, TestSetErrorOn) int n = ::CreateIPhreeqc(); ASSERT_TRUE(n >= 0); - ASSERT_EQ(1, ::GetErrorOn(n)); // intial setting is true + ASSERT_EQ(1, ::GetErrorOn(n)); // initial setting is true ASSERT_EQ(IPQ_OK, ::SetErrorOn(n, 0)); ASSERT_EQ(0, ::GetErrorOn(n)); @@ -4005,7 +4005,7 @@ TEST(TestIPhreeqcLib, TestIEEE) TEST(TestIPhreeqcLib, TestDelete) { const char input[] = - "SOLUTION 1 # definition of intial condition 1\n" + "SOLUTION 1 # definition of initial condition 1\n" "COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n" "END\n" "DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n" diff --git a/jenkins-dist.sh b/jenkins-dist.sh index 3dfe3c8b..c360a650 100755 --- a/jenkins-dist.sh +++ b/jenkins-dist.sh @@ -17,7 +17,7 @@ # from the top-level of a branches/0.24.2 working copy will create # the 0.24.2 release tarball. # -# When building a alpha, beta or rc tarballs pass the apppropriate flag +# When building a alpha, beta or rc tarballs pass the appropriate flag # followed by the number for that release. For example you'd do # the following for a Beta 1 release: # ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1 diff --git a/packages/dist.sh b/packages/dist.sh index 1b1d8ad2..8cb2f8a3 100755 --- a/packages/dist.sh +++ b/packages/dist.sh @@ -17,7 +17,7 @@ # from the top-level of a branches/0.24.2 working copy will create # the 0.24.2 release tarball. # -# When building a alpha, beta or rc tarballs pass the apppropriate flag +# When building a alpha, beta or rc tarballs pass the appropriate flag # followed by the number for that release. For example you'd do # the following for a Beta 1 release: # ./dist.sh -v 1.1.0 -r 10277 -pr branches/1.1.x -beta 1 diff --git a/phreeqc3-doc/.github/subtrees.json b/phreeqc3-doc/.github/subtrees.json new file mode 100644 index 00000000..fe51488c --- /dev/null +++ b/phreeqc3-doc/.github/subtrees.json @@ -0,0 +1 @@ +[] diff --git a/phreeqc3-doc/.github/superprojects.json b/phreeqc3-doc/.github/superprojects.json new file mode 100644 index 00000000..837f958a --- /dev/null +++ b/phreeqc3-doc/.github/superprojects.json @@ -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" + ] + } +} diff --git a/phreeqc3-doc/.github/workflows/lint-subtrees.yml b/phreeqc3-doc/.github/workflows/lint-subtrees.yml new file mode 100644 index 00000000..71d8e58f --- /dev/null +++ b/phreeqc3-doc/.github/workflows/lint-subtrees.yml @@ -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 }} diff --git a/phreeqc3-doc/.github/workflows/lint-superprojects.yml b/phreeqc3-doc/.github/workflows/lint-superprojects.yml new file mode 100644 index 00000000..b46ff4bc --- /dev/null +++ b/phreeqc3-doc/.github/workflows/lint-superprojects.yml @@ -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 }} diff --git a/phreeqc3-doc/.github/workflows/subtree.yml b/phreeqc3-doc/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/phreeqc3-doc/.github/workflows/subtree.yml @@ -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 }} diff --git a/phreeqc3-doc/README.IPhreeqc.TXT b/phreeqc3-doc/README.IPhreeqc.TXT index 3e7a8630..2bfe0e69 100644 --- a/phreeqc3-doc/README.IPhreeqc.TXT +++ b/phreeqc3-doc/README.IPhreeqc.TXT @@ -228,6 +228,7 @@ E. Linux compiling, testing, and installing the IPhreeqc library phreeqc.dat pitzer.dat sit.dat + stimela.dat Tipping_Hurley.dat wateq4f.dat @@ -361,6 +362,7 @@ F. Windows compiling, testing, and installing the IPhreeqc library phreeqc.dat pitzer.dat sit.dat + stimela.dat wateq4f.dat Install\doc files: diff --git a/phreeqc3-doc/README.Phreeqc.TXT b/phreeqc3-doc/README.Phreeqc.TXT index 910bd0d7..3c5a9a75 100644 --- a/phreeqc3-doc/README.Phreeqc.TXT +++ b/phreeqc3-doc/README.Phreeqc.TXT @@ -203,8 +203,8 @@ D.4. Compile and install PHREEQC Install\Database files: Amm.dat - ColdChem.dat - core10.dat + ColdChem.dat + core10.dat frezchem.dat iso.dat llnl.dat @@ -213,7 +213,8 @@ D.4. Compile and install PHREEQC phreeqc.dat pitzer.dat sit.dat - Tipping_Hurley.dat + stimela.dat + Tipping_Hurley.dat wateq4f.dat Install\doc files: @@ -351,6 +352,7 @@ E.8. Install the program. phreeqc.dat pitzer.dat sit.dat + stimela.dat wateq4f.dat Example input files: diff --git a/phreeqc3-doc/RELEASE.TXT b/phreeqc3-doc/RELEASE.TXT index 145842f6..b81cd9d2 100644 --- a/phreeqc3-doc/RELEASE.TXT +++ b/phreeqc3-doc/RELEASE.TXT @@ -1,4 +1,143 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ + ----------------- + August 23, 2025 + ----------------- + PHREEQC: Sulfate solubilities refit for phreeqc.dat, Amm.dat, and phreeqc_rates.dat. + + ----------------- + August 5, 2025 + ----------------- + PHREEQC: Added two options to SIT parameters: -EPSILON1 and -EPSILON2. The + total epsilon parameter for a pair of ions is calculated as + epsilon + epsilon1*I + epsilon2*log10(I), where I is ionic strength. + + ----------------- + July 24, 2025 + ----------------- + PhreeqcRM: Isotopes were not included in the list of species generated by FindComponents. + Added a calculation necessary to produce the correct list including isotopic species. + + ----------------- + April 22, 2025 + ----------------- + PhreeqcRM: Fixed test case AdvectBMI_py.py. The test case was incorrect and + did not advect calcium through the column. Replaced the concentration pointer + with explicit calls to get_value("Concentration", c) and set_value("Concentration", c) + to correct the problem. + + ----------------- + April 22, 2025 + ----------------- + PHREEQC: Fixed MIX to allow negative mixing fractions. + + ----------------- + March 11, 2025 + ----------------- + PHREEQC: Adjustments to Sr+2 and NH4+ viscosity, + molar volume, and diffusion coefficient parameters + in Amm.dat and phreeqc.dat. Tidied databases for + readability: + Amm.dat, + database.zip, + iso.dat, + llnl.dat, + minteq.dat, + minteq.v4.dat, + phreeqc.dat, + phreeqc_rates.dat, and + pitzer.dat, + sit.dat, + Tipping_Hurley.dat, + wateq4f.dat. + + ----------------- + March 10, 2025 + ----------------- + PHREEQC: Version at hydrochemistry.eu has additional + print of viscosity contribution of species. + + ----------------- + March 10, 2025 + ----------------- + PHREEQC: Bug_fix for t_sc("") in basicsubs. + +Version 3.8.7: February 25, 2025 + ----------------- + February 20, 2025 + ----------------- + PhreeqcRM: Downgraded compiler standard from C++14 to C++11 for compatibility. + + ----------------- + February 12, 2025 + ----------------- + PHREEQC: Added database stimela.dat, a database for use in + drinking-water and waste-water treatment from Peter de Moel and Omnisys. + Here is an excerpt of the initial lines of the database. + +# stimela.dat (version 3.8.6) (stimela version of phreeqc.dat) +# under development by Peter de Moel (Omnisys) for Stimela platform at Delft University of Technology +# based on: phreeqc.dat (file date 2025-01-07, in IPhreeqcCOM-3.8.6-17100-x64.msi) +# Stimela is focussed on modelling for water and waste water treatment +# Further info on using PHREEQC for water treatment, and PHREEQC in Excel can be found on https://ac4e.omnisys.nl/ + +# list of modifications: +# - added Amm (with master species AmmH+) as used in amm.dat for redox-uncoupled NH3 (for using Tony Appelo's input files) +# - added [N-3] (with master species [N-3]H4+) as alternative for redox-uncoupled Amm (for readable chemical formula) +# - added [Fe+2], [Mn+2] and [N+3] (with master species [Fe+2]+2 , [Mn+2]+2 and [N+3]O2-) for redox-uncoupled Fe+2, Mn+2 and NO2- +# - added [C-4] and [S-2] (with master species [C-4]H4 and H2[S-2]) as alternatives for redox-uncoupled Mtg and Sg) +# - added solid Vaterite (CaCO3) (included in Standard Methods 2330 (2010)) +# - unchanged analytic for solid Calcite (phreeqc 3.7.0. introduced modified version, deviated from Standard Methods 2330 - 2016) +# - modified values for element_gfw according to Abridged Standard Atomic Weights from TSAW 2013 (CIAAW/IUPAC) (https://www.ciaaw.org/abridged-atomic-weights.htm) +# end of list of modifications + + ----------------- + February 12, 2025 + ----------------- + PHREEQC: Fixed bug in GasComp.cxx. The order of the options + was incorrect, which caused -p (pressure) to be misinterpreted + when reading GAS_PHASE_RAW. + + ----------------- + February 11, 2025 + ----------------- + PhreeqcRM: Increased minimum CMake version to 3.22 + ENVIRONMENT_MODIFICATION requires 3.22 + + ----------------- + February 10, 2025 + ----------------- + PhreeqcRM: Fixed CMake builds that set PHREEQCRM_STATIC_RUNTIME=ON. + When PHREEQCRM_STATIC_RUNTIME=ON, the Runtime Library is configured as /MD for Release builds and /MDd for Debug builds + + ----------------- + February 05, 2025 + ----------------- + PhreeqcRM: Fixed a Python crash that occurred when BMIPhreeqcRM::LoadDatabase was called before BMIPhreeqcRM::initialize(). + Updated to C++14 for autotools and CMake builds + BMIPhreeqcRM::LoadDatabase now throws if initialize() hasn't been called + + +Version 3.8.6: January 7, 2025 + ----------------- + January 7, 2025 + ----------------- + PHREEQC: Refactored github actions to test CMake build based on autotools + distribution. + + ----------------- + January 4, 2025 + ----------------- + PHREEQC: Fixed examples to have fewer warnings. Fixed headers of + some database files. Changed some output from warnings to comments. + + ----------------- + January 3, 2025 + ----------------- + PHREEQC: Fixed version and date string replacements in source distribution. + + +Version 3.8.5: November 20, 2024 + ----------------- November 15, 2024 ----------------- diff --git a/phreeqc3-examples/.github/subtrees.json b/phreeqc3-examples/.github/subtrees.json new file mode 100644 index 00000000..fe51488c --- /dev/null +++ b/phreeqc3-examples/.github/subtrees.json @@ -0,0 +1 @@ +[] diff --git a/phreeqc3-examples/.github/workflows/lint-subtrees.yml b/phreeqc3-examples/.github/workflows/lint-subtrees.yml new file mode 100644 index 00000000..71d8e58f --- /dev/null +++ b/phreeqc3-examples/.github/workflows/lint-subtrees.yml @@ -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 }} diff --git a/phreeqc3-examples/.github/workflows/subtree.yml b/phreeqc3-examples/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/phreeqc3-examples/.github/workflows/subtree.yml @@ -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 }} diff --git a/phreeqc3-examples/CMakeLists.txt b/phreeqc3-examples/CMakeLists.txt index 4da5d523..64a40b1b 100644 --- a/phreeqc3-examples/CMakeLists.txt +++ b/phreeqc3-examples/CMakeLists.txt @@ -1,4 +1,4 @@ -cmake_minimum_required (VERSION 3.9) +cmake_minimum_required (VERSION 3.10) SET(phreeqc_EXAMPLES co2.dat diff --git a/phreeqc3-examples/Makefile.am b/phreeqc3-examples/Makefile.am index 2987311e..39faa04d 100644 --- a/phreeqc3-examples/Makefile.am +++ b/phreeqc3-examples/Makefile.am @@ -8,6 +8,8 @@ examplesdir = $(docdir)/examples dist_examples_DATA = $(EXAMPLES) EXAMPLES= \ + co2.dat \ + co2_VP.dat \ co2.tsv \ ex1 \ ex2 \ diff --git a/phreeqc3-examples/ex1.out b/phreeqc3-examples/ex1.out index a6dea035..576651ca 100644 --- a/phreeqc3-examples/ex1.out +++ b/phreeqc3-examples/ex1.out @@ -113,7 +113,7 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) N(-3) 1.724e-06 1.724e-06 N(5) 4.847e-06 4.847e-06 Na 4.854e-01 4.854e-01 - O(0) 4.381e-04 4.381e-04 Equilibrium with O2(g) + O(0) 4.378e-04 4.378e-04 Equilibrium with O2(g) S(6) 2.926e-02 2.926e-02 Si 7.382e-05 7.382e-05 U 1.437e-08 1.437e-08 @@ -122,210 +122,212 @@ Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979) pH = 8.220 pe = 8.451 - Specific Conductance (µS/cm, 25°C) = 52856 - Density (g/cm³) = 1.02328 - Volume (L) = 1.01278 - Viscosity (mPa s) = 0.96030 + Specific Conductance (µS/cm, 25°C) = 52941 + Density (g/cm³) = 1.02326 + Volume (L) = 1.01280 + Viscosity (mPa s) = 0.95735 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.704e-01 + Ionic strength (mol/kgw) = 6.736e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.238e-03 - Total CO2 (mol/kg) = 2.238e-03 + Total carbon (mol/kg) = 2.240e-03 + Total CO2 (mol/kg) = 2.240e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 Total H = 1.110148e+02 - Total O = 5.563071e+01 + Total O = 5.563072e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) - N(-3)/N(5) 4.6753 0.2766 - O(-2)/O(0) 12.4061 0.7339 + N(-3)/N(5) 4.6758 0.2766 + O(-2)/O(0) 12.4018 0.7336 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 -C(4) 2.238e-03 - HCO3- 1.541e-03 1.041e-03 -2.812 -2.983 -0.170 25.99 - MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 - NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 - MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 - CO3-2 3.888e-05 8.103e-06 -4.410 -5.091 -0.681 -0.52 - CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 - CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 - CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43 - KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 - UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) - UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) - MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) - MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) - UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) - (CO2)2 3.254e-12 3.797e-12 -11.488 -11.421 0.067 68.87 - FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) - FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) + OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 +C(4) 2.240e-03 + HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99 + MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82 + NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73 + MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09 + CO3-2 3.913e-05 8.141e-06 -4.408 -5.089 -0.682 -0.51 + CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60 + CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96 + CO2 1.305e-05 1.445e-05 -4.885 -4.840 0.044 34.43 + KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03 + UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0) + UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0) + MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0) + MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0) + UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0) + (CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87 + FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0) + FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0) Ca 1.066e-02 - Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70 - CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 - CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 - CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 - CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0) - CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) + Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70 + CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22 + CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60 + CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96 + CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0) + CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 - MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 - HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) - MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 - MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 - FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) - FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) - FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) - FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) -Fe(2) 6.342e-19 - Fe+2 4.879e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72 - FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) - FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 - FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) - FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) - FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0) - Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0) - Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0) - FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) + Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79 + MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79 + HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0) + MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89 + MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79 + FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) + FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) + FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0) + FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0) +Fe(2) 6.509e-19 + Fe+2 4.937e-19 1.132e-19 -18.307 -18.946 -0.640 -20.71 + FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0) + FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28 + FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0) + FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0) + FeOH+ 8.782e-21 5.825e-21 -20.056 -20.235 -0.178 (0) + Fe(OH)2 6.910e-24 8.069e-24 -23.161 -23.093 0.067 (0) + Fe(OH)3- 7.355e-26 4.879e-26 -25.133 -25.312 -0.178 (0) + FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0) Fe(3) 3.711e-08 - Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0) - Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0) - Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0) - FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0) - FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) - FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) - FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) - Fe+3 3.421e-19 2.725e-20 -18.466 -19.565 -1.099 (0) - Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) - FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) - Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0) - FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) - Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0) + Fe(OH)3 2.772e-08 3.237e-08 -7.557 -7.490 0.067 (0) + Fe(OH)4- 7.112e-09 4.804e-09 -8.148 -8.318 -0.170 (0) + Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0) + FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0) + FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) + FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0) + FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) + Fe+3 3.429e-19 2.727e-20 -18.465 -19.564 -1.099 (0) + Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0) + FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0) + Fe2(OH)2+4 2.364e-24 2.209e-26 -23.626 -25.656 -2.029 (0) + FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0) + Fe3(OH)4+5 1.056e-29 7.126e-33 -28.976 -32.147 -3.171 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61 + H2 0.000e+00 0.000e+00 -44.461 -44.394 0.067 28.61 K 1.058e-02 - K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 - KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 - KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 + K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66 + KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14 + KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03 Mg 5.507e-02 - Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 - MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 - MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 - Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 - MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 - MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) + Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41 + MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40 + MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82 + Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71 + MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09 + MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0) Mn(2) 3.773e-09 - Mn+2 2.125e-09 4.877e-10 -8.673 -9.312 -0.639 -16.37 - MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 - MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) - MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 - MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 - MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) - MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 - MnOH+ 3.075e-12 2.040e-12 -11.512 -11.690 -0.178 (0) - Mn(OH)3- 5.021e-20 3.332e-20 -19.299 -19.477 -0.178 (0) - Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 -Mn(3) 5.345e-26 - Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0) + Mn+2 2.180e-09 4.998e-10 -8.662 -9.301 -0.640 -16.36 + MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79 + MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0) + MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89 + MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0) + MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15 + MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79 + MnOH+ 3.152e-12 2.091e-12 -11.501 -11.680 -0.178 (0) + Mn(OH)3- 5.147e-20 3.414e-20 -19.288 -19.467 -0.178 (0) + Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04 +Mn(3) 5.486e-26 + Mn+3 5.486e-26 4.363e-27 -25.261 -26.360 -1.099 (0) N(-3) 1.724e-06 - NH4+ 1.601e-06 9.008e-07 -5.796 -6.045 -0.250 18.48 - NH3 7.301e-08 8.519e-08 -7.137 -7.070 0.067 24.42 - NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92 + NH4+ 1.585e-06 8.912e-07 -5.800 -6.050 -0.250 18.48 + NH3 7.217e-08 8.428e-08 -7.142 -7.074 0.067 24.42 + NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85 N(5) 4.847e-06 - NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29 - Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 + NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29 + Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04 Na 4.854e-01 - Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 - NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 - NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 -O(0) 4.381e-04 - O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40 + Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50 + NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71 + NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73 + Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96 +O(0) 4.378e-04 + O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40 S(6) 2.926e-02 - NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 - SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42 - MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 - CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 - KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 - Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 - NH4SO4- 4.978e-08 2.520e-08 -7.303 -7.599 -0.296 26.92 - HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 - MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 - CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) - FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) - FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 - Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) - FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) - FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) + SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12 + NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71 + MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40 + CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22 + KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14 + Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71 + Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96 + NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85 + HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96 + CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0) + MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15 + FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0) + Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0) + FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28 + FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0) + FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0) Si 7.382e-05 - H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) -U(4) 9.680e-22 - U(OH)5- 9.679e-22 7.224e-22 -21.014 -21.141 -0.127 (0) - U(OH)4 1.546e-25 1.804e-25 -24.811 -24.744 0.067 (0) - U+4 0.000e+00 0.000e+00 -47.019 -49.052 -2.032 (0) -U(5) 1.519e-18 - UO2+ 1.519e-18 1.134e-18 -17.818 -17.945 -0.127 (0) + H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.208e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) +U(4) 9.579e-22 + U(OH)5- 9.578e-22 7.152e-22 -21.019 -21.146 -0.127 (0) + U(OH)4 1.530e-25 1.786e-25 -24.815 -24.748 0.067 (0) + U+4 0.000e+00 0.000e+00 -47.027 -49.056 -2.029 (0) +U(5) 1.505e-18 + UO2+ 1.505e-18 1.124e-18 -17.822 -17.949 -0.127 (0) U(6) 1.437e-08 - UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) - UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) - UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) - UO2OH+ 3.172e-14 2.368e-14 -13.499 -13.626 -0.127 (0) - UO2+2 2.837e-16 8.807e-17 -15.547 -16.055 -0.508 (0) - (UO2)2(OH)2+2 1.566e-21 4.860e-22 -20.805 -21.313 -0.508 (0) - (UO2)3(OH)5+ 2.388e-23 1.782e-23 -22.622 -22.749 -0.127 (0) + UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0) + UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0) + UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0) + UO2OH+ 3.147e-14 2.350e-14 -13.502 -13.629 -0.127 (0) + UO2+2 2.812e-16 8.742e-17 -15.551 -16.058 -0.507 (0) + (UO2)2(OH)2+2 1.540e-21 4.789e-22 -20.812 -21.320 -0.507 (0) + (UO2)3(OH)5+ 2.334e-23 1.743e-23 -22.632 -22.759 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.09 -5.37 -4.28 CaSO4 - Aragonite 0.64 -7.69 -8.34 CaCO3 - Arcanite -5.26 -7.14 -1.88 K2SO4 - Calcite 0.79 -7.69 -8.48 CaCO3 + Anhydrite -0.94 -5.25 -4.31 CaSO4 + Aragonite 0.64 -7.70 -8.34 CaCO3 + Arcanite -5.15 -7.03 -1.88 K2SO4 + Calcite 0.78 -7.70 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 + Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4 CO2(g) -3.37 -4.84 -1.47 CO2 - Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2 - Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O + Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2 + Epsomite -2.82 -4.56 -1.74 MgSO4:7H2O Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Goethite 6.08 5.08 -1.00 FeOOH - Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O - H2(g) -41.30 -44.40 -3.10 H2 + Gypsum -0.72 -5.27 -4.55 CaSO4:2H2O + H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.49 -0.92 1.57 NaCl - Hausmannite 1.57 62.60 61.03 Mn3O4 + Halite -2.48 -0.91 1.57 NaCl + Hausmannite 1.60 62.63 61.03 Mn3O4 Hematite 14.17 10.17 -4.01 Fe2O3 - Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O - Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6 - Kieserite -3.45 -4.62 -1.16 MgSO4:H2O + Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O + Jarosite-K -7.70 -16.91 -9.21 KFe3(SO4)2(OH)6 + Kieserite -3.35 -4.51 -1.16 MgSO4:H2O Manganite 2.40 27.74 25.34 MnOOH - Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O - Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O + Melanterite -19.44 -21.65 -2.21 FeSO4:7H2O + Mirabilite -2.96 -3.67 -0.71 Na2SO4:10H2O NH3(g) -8.87 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 - Pyrochroite -8.09 7.11 15.20 Mn(OH)2 - Pyrolusite 6.97 48.35 41.38 MnO2:H2O + Pyrochroite -8.08 7.12 15.20 Mn(OH)2 + Pyrolusite 6.98 48.36 41.38 MnO2:H2O Quartz -0.09 -4.07 -3.98 SiO2 - Rhodochrosite -3.27 -14.40 -11.13 MnCO3 - Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O + Rhodochrosite -3.26 -14.39 -11.13 MnCO3 + Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O Siderite -13.15 -24.04 -10.89 FeCO3 - SiO2(a) -1.36 -4.07 -2.71 SiO2 + SiO2(a) -1.35 -4.07 -2.71 SiO2 Sylvite -3.54 -2.64 0.90 KCl - Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 - Thenardite -3.41 -3.71 -0.30 Na2SO4 + Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2 + Thenardite -4.23 -3.58 0.65 Na2SO4 Uraninite -12.70 -16.19 -3.49 UO2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. diff --git a/phreeqc3-examples/ex10.out b/phreeqc3-examples/ex10.out index 0734f3a0..12c635b6 100644 --- a/phreeqc3-examples/ex10.out +++ b/phreeqc3-examples/ex10.out @@ -123,7 +123,7 @@ Initial solution 1. pe = 4.000 Specific Conductance (µS/cm, 25°C) = 701 Density (g/cm³) = 0.99755 - Volume (L) = 1.00310 + Volume (L) = 1.00309 Viscosity (mPa s) = 0.89463 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.134e-02 @@ -151,18 +151,18 @@ C(4) 7.864e-03 HCO3- 7.466e-03 6.720e-03 -2.127 -2.173 -0.046 24.65 CO2 1.643e-04 1.645e-04 -3.784 -3.784 0.001 34.43 CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60 - CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 122.69 + CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 9.73 CO3-2 4.409e-05 2.895e-05 -4.356 -4.538 -0.183 -3.64 (CO2)2 4.956e-10 4.969e-10 -9.305 -9.304 0.001 68.87 Ca 3.932e-03 Ca+2 3.742e-03 2.455e-03 -2.427 -2.610 -0.183 -17.91 CaCO3 1.191e-04 1.194e-04 -3.924 -3.923 0.001 -14.60 - CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 122.69 + CaHCO3+ 7.058e-05 6.365e-05 -4.151 -4.196 -0.045 9.73 CaOH+ 4.173e-08 3.742e-08 -7.380 -7.427 -0.047 (0) H(0) 1.674e-27 H2 8.369e-28 8.391e-28 -27.077 -27.076 0.001 28.61 -O(0) 1.181e-38 - O2 5.903e-39 5.918e-39 -38.229 -38.228 0.001 30.40 +O(0) 1.229e-38 + O2 6.145e-39 6.161e-39 -38.212 -38.210 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -174,7 +174,7 @@ O(0) 1.181e-38 CO2(g) -2.32 -3.78 -1.47 CO2 H2(g) -23.98 -27.08 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.34 -38.23 -2.89 O2 + O2(g) -35.32 -38.21 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -206,10 +206,10 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02 ----------------------------Description of solution---------------------------- pH = 6.058 Charge balance - pe = 11.902 Adjusted to redox equilibrium + pe = 11.900 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1684 - Density (g/cm³) = 0.99860 - Volume (L) = 1.00434 + Density (g/cm³) = 0.99865 + Volume (L) = 1.00430 Viscosity (mPa s) = 0.92188 Activity of water = 0.999 Ionic strength (mol/kgw) = 2.900e-02 @@ -217,7 +217,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02 Total alkalinity (eq/kg) = 1.986e-02 Total CO2 (mol/kg) = 5.262e-02 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.002e-11 + Electrical balance (eq) = 1.000e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110200e+02 @@ -232,23 +232,23 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.875e-02 OH- 1.365e-08 1.155e-08 -7.865 -7.937 -0.073 -3.95 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.774 -120.771 0.003 35.46 + CH4 0.000e+00 0.000e+00 -120.758 -120.755 0.003 35.46 C(4) 5.262e-02 CO2 3.273e-02 3.287e-02 -1.485 -1.483 0.002 34.43 HCO3- 1.946e-02 1.669e-02 -1.711 -1.778 -0.067 24.73 - CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 122.73 + CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 9.76 (CO2)2 1.970e-05 1.984e-05 -4.705 -4.703 0.003 68.87 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 CO3-2 1.652e-06 8.940e-07 -5.782 -6.049 -0.267 -3.39 Ca 9.930e-03 Ca+2 9.536e-03 5.160e-03 -2.021 -2.287 -0.267 -17.74 - CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 122.73 + CaHCO3+ 3.858e-04 3.321e-04 -3.414 -3.479 -0.065 9.76 CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003 -14.60 CaOH+ 1.148e-09 9.773e-10 -8.940 -9.010 -0.070 (0) -H(0) 1.692e-39 - H2 8.460e-40 8.517e-40 -39.073 -39.070 0.003 28.61 -O(0) 1.139e-14 - O2 5.697e-15 5.735e-15 -14.244 -14.241 0.003 30.40 +H(0) 1.708e-39 + H2 8.539e-40 8.596e-40 -39.069 -39.066 0.003 28.61 +O(0) 1.164e-14 + O2 5.822e-15 5.861e-15 -14.235 -14.232 0.003 30.40 ------------------------------Saturation indices------------------------------- @@ -256,11 +256,11 @@ O(0) 1.139e-14 Aragonite 0.00 -8.34 -8.34 CaCO3 Calcite 0.14 -8.34 -8.48 CaCO3 - CH4(g) -117.97 -120.77 -2.80 CH4 + CH4(g) -117.95 -120.75 -2.80 CH4 CO2(g) -0.01 -1.48 -1.47 CO2 Pressure 1.0 atm, phi 0.995 - H2(g) -35.97 -39.07 -3.10 H2 + H2(g) -35.96 -39.07 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -11.35 -14.24 -2.89 O2 + O2(g) -11.34 -14.23 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex11 b/phreeqc3-examples/ex11 index 963492ce..4e79007a 100644 --- a/phreeqc3-examples/ex11 +++ b/phreeqc3-examples/ex11 @@ -58,13 +58,13 @@ USER_GRAPH 1 END TRANSPORT -cells 40 - -lengths 0.002 + -lengths 40*0.002 -shifts 100 -time_step 720.0 -flow_direction forward -boundary_conditions flux flux -diffusion_coefficient 0.0e-9 - -dispersivities 0.002 + -dispersivities 40*0.002 -correct_disp true -punch_cells 40 -punch_frequency 1 diff --git a/phreeqc3-examples/ex11.out b/phreeqc3-examples/ex11.out index cdb77f30..527623a2 100644 --- a/phreeqc3-examples/ex11.out +++ b/phreeqc3-examples/ex11.out @@ -60,7 +60,7 @@ Initial solution 0. CaCl2 ----------------------------Description of solution---------------------------- pH = 6.995 Charge balance - pe = 13.632 Equilibrium with O2(g) + pe = 13.628 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 155 Density (g/cm³) = 0.99710 Volume (L) = 1.00298 @@ -68,9 +68,9 @@ Initial solution 0. CaCl2 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.800e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.854e-20 + Total alkalinity (eq/kg) = 1.017e-19 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.979e-18 + Electrical balance (eq) = 2.860e-18 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110124e+02 @@ -91,7 +91,7 @@ Cl 1.200e-03 Cl- 1.200e-03 1.144e-03 -2.921 -2.941 -0.021 18.08 HCl 3.981e-11 3.988e-11 -10.400 -10.399 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.395 -44.395 0.000 28.61 O(0) 5.351e-04 O2 2.675e-04 2.676e-04 -3.573 -3.572 0.000 30.40 @@ -99,7 +99,7 @@ O(0) 5.351e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.30 -44.40 -3.10 H2 + H2(g) -41.29 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -119,7 +119,7 @@ Initial solution 1. Initial solution for column ----------------------------Description of solution---------------------------- pH = 6.997 Charge balance - pe = 13.630 Equilibrium with O2(g) + pe = 13.626 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 145 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 @@ -127,9 +127,9 @@ Initial solution 1. Initial solution for column Activity of water = 1.000 Ionic strength (mol/kgw) = 1.200e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -1.027e-18 + Total alkalinity (eq/kg) = -9.275e-19 Temperature (°C) = 25.00 - Electrical balance (eq) = -9.088e-17 + Electrical balance (eq) = -9.115e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 3 (7 overall) Total H = 1.110124e+02 @@ -144,7 +144,7 @@ Initial solution 1. Initial solution for column OH- 1.045e-07 1.005e-07 -6.981 -6.998 -0.017 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.404 -44.404 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.395 -44.395 0.000 28.61 K 2.000e-04 K+ 2.000e-04 1.923e-04 -3.699 -3.716 -0.017 9.01 N(5) 1.200e-03 @@ -158,7 +158,7 @@ O(0) 5.351e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.30 -44.40 -3.10 H2 + H2(g) -41.29 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.68 -3.57 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -209,9 +209,6 @@ Reading input data for simulation 3. print_frequency 20 PRINT reset false -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. -WARNING: + Calculating transport: 40 (mobile) cells, 100 shifts, 4 mixruns... - diff --git a/phreeqc3-examples/ex11trn.sel b/phreeqc3-examples/ex11trn.sel index c7d13157..2519ff56 100644 --- a/phreeqc3-examples/ex11trn.sel +++ b/phreeqc3-examples/ex11trn.sel @@ -7,96 +7,96 @@ 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 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 - 9 1.000000000001e-03 1.500942119489e-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 - 11 1.000000000001e-03 4.494808745371e-13 2.000000000001e-04 0.000000000000e+00 2.875000000000e-01 - 12 1.000000000001e-03 1.148716249618e-11 2.000000000001e-04 0.000000000000e+00 3.125000000000e-01 - 13 1.000000000001e-03 1.502206823478e-10 2.000000000001e-04 0.000000000000e+00 3.375000000000e-01 - 14 1.000000000001e-03 1.222542814082e-09 2.000000000001e-04 0.000000000000e+00 3.625000000000e-01 - 15 1.000000000001e-03 6.992469594648e-09 2.000000000001e-04 0.000000000000e+00 3.875000000000e-01 - 16 1.000000000001e-03 3.048043444697e-08 2.000000000001e-04 0.000000000000e+00 4.125000000000e-01 - 17 1.000000000000e-03 1.071736887963e-07 2.000000000002e-04 0.000000000000e+00 4.375000000000e-01 - 18 1.000000000000e-03 3.167880513057e-07 2.000000000004e-04 0.000000000000e+00 4.625000000000e-01 - 19 9.999999999996e-04 8.119152414853e-07 2.000000000010e-04 0.000000000000e+00 4.875000000000e-01 - 20 9.999999999969e-04 1.847753785443e-06 2.000000000038e-04 0.000000000000e+00 5.125000000000e-01 - 21 9.999999999827e-04 3.804229077195e-06 2.000000000179e-04 0.000000000000e+00 5.375000000000e-01 - 22 9.999999999205e-04 7.191769368188e-06 2.000000000800e-04 0.000000000000e+00 5.625000000000e-01 - 23 9.999999996780e-04 1.263506022590e-05 2.000000003226e-04 0.000000000000e+00 5.875000000000e-01 - 24 9.999999988273e-04 2.083413717341e-05 2.000000011732e-04 0.000000000000e+00 6.125000000000e-01 - 25 9.999999961127e-04 3.250742767801e-05 2.000000038882e-04 0.000000000000e+00 6.375000000000e-01 - 26 9.999999881436e-04 4.832522920786e-05 2.000000118574e-04 0.000000000000e+00 6.625000000000e-01 - 27 9.999999664326e-04 6.884373212029e-05 2.000000335677e-04 0.000000000000e+00 6.875000000000e-01 - 28 9.999999111053e-04 9.444901160399e-05 2.000000888947e-04 0.000000000000e+00 7.125000000000e-01 - 29 9.999997782999e-04 1.253179893826e-04 2.000002216984e-04 0.000000000000e+00 7.375000000000e-01 - 30 9.999994762263e-04 1.614000573149e-04 2.000005237713e-04 0.000000000000e+00 7.625000000000e-01 - 31 9.999988216501e-04 2.024196971846e-04 2.000011783465e-04 0.000000000000e+00 7.875000000000e-01 - 32 9.999974639177e-04 2.478976466374e-04 2.000025360780e-04 0.000000000000e+00 8.125000000000e-01 - 33 9.999947567695e-04 2.971862880219e-04 2.000052432252e-04 0.000000000000e+00 8.375000000000e-01 - 34 9.999895484279e-04 3.495140484286e-04 2.000104515658e-04 0.000000000000e+00 8.625000000000e-01 - 35 9.999798465390e-04 4.040335770972e-04 2.000201534538e-04 0.000000000000e+00 8.875000000000e-01 - 36 9.999622949296e-04 4.598690859751e-04 2.000377050623e-04 0.000000000000e+00 9.125000000000e-01 - 37 9.999313715129e-04 5.161592448424e-04 2.000686284782e-04 0.000000000000e+00 9.375000000000e-01 - 38 9.998781779394e-04 5.720931802492e-04 2.001218220509e-04 0.000000000000e+00 9.625000000000e-01 - 39 9.997886375328e-04 6.269382550211e-04 2.002113624569e-04 0.000000000000e+00 9.875000000000e-01 - 40 9.996408433311e-04 6.800592808323e-04 2.003591566592e-04 0.000000000000e+00 1.012500000000e+00 - 41 9.994011963772e-04 7.309295762325e-04 2.005988036124e-04 0.000000000000e+00 1.037500000000e+00 - 42 9.990188398148e-04 7.791348087968e-04 2.009811601742e-04 0.000000000000e+00 1.062500000000e+00 - 43 9.984177243185e-04 8.243708674758e-04 2.015822756708e-04 0.000000000000e+00 1.087500000000e+00 - 44 9.974854440232e-04 8.664371340741e-04 2.025145559656e-04 0.000000000000e+00 1.112500000000e+00 - 45 9.960577965326e-04 9.052265038233e-04 2.039422034560e-04 0.000000000000e+00 1.137500000000e+00 - 46 9.938979448378e-04 9.407133877483e-04 2.061020551494e-04 0.000000000000e+00 1.162500000000e+00 - 47 9.906693148732e-04 9.729407531498e-04 2.093306851137e-04 0.000000000000e+00 1.187500000000e+00 - 48 9.859023902769e-04 1.002007055046e-03 2.140976097098e-04 0.000000000000e+00 1.212500000000e+00 - 49 9.789581361256e-04 1.028053705197e-03 2.210418638608e-04 0.000000000000e+00 1.237500000000e+00 - 50 9.689960048283e-04 1.051253532901e-03 2.310039951580e-04 0.000000000000e+00 1.262500000000e+00 - 51 9.549633447242e-04 1.071800523379e-03 2.450366552618e-04 0.000000000000e+00 1.287500000000e+00 - 52 9.356347670797e-04 1.089900980030e-03 2.643652329060e-04 0.000000000000e+00 1.312500000000e+00 - 53 9.097384638237e-04 1.105766147280e-03 2.902615361617e-04 0.000000000000e+00 1.337500000000e+00 - 54 8.761960899973e-04 1.119606249493e-03 3.238039099878e-04 0.000000000000e+00 1.362500000000e+00 - 55 8.344533301406e-04 1.131625845338e-03 3.655466698441e-04 0.000000000000e+00 1.387500000000e+00 - 56 7.847919650475e-04 1.142020362045e-03 4.152080349369e-04 0.000000000000e+00 1.412500000000e+00 - 57 7.284538372959e-04 1.150973656035e-03 4.715461626881e-04 3.531139650213e-28 1.437500000000e+00 - 58 6.674661295231e-04 1.158656441394e-03 5.325338704605e-04 4.216133178352e-26 1.462500000000e+00 - 59 6.042301758578e-04 1.165225432017e-03 5.957698241254e-04 2.112623929847e-24 1.487500000000e+00 - 60 5.410707042902e-04 1.170823053923e-03 6.589292956926e-04 9.154192241148e-23 1.512500000000e+00 - 61 4.799177066706e-04 1.175577598779e-03 7.200822933118e-04 3.514353871102e-21 1.537500000000e+00 - 62 4.221746364521e-04 1.179603706071e-03 7.778253635299e-04 1.207213754642e-19 1.562500000000e+00 - 63 3.687296865690e-04 1.183003078326e-03 8.312703134126e-04 3.694071268301e-18 1.587500000000e+00 - 64 3.200378094467e-04 1.185865350144e-03 8.799621905343e-04 1.035721724513e-16 1.612500000000e+00 - 65 2.762284431584e-04 1.188269047043e-03 9.237715568171e-04 2.657316487700e-15 1.637500000000e+00 - 66 2.371960440990e-04 1.190282583741e-03 9.628039557559e-04 6.272120678985e-14 1.662500000000e+00 - 67 2.026802660677e-04 1.191965263410e-03 9.973197311041e-04 1.404108206640e-12 1.687500000000e+00 - 68 1.723175379753e-04 1.193368249524e-03 1.027682402586e-03 2.970943178734e-11 1.712500000000e+00 - 69 1.456986526365e-04 1.194535490349e-03 1.054300174205e-03 5.865691832666e-10 1.737500000000e+00 - 70 1.223834694923e-04 1.195504582884e-03 1.077593516927e-03 1.150677988345e-08 1.762500000000e+00 - 71 1.019262303182e-04 1.196307568531e-03 1.097657241059e-03 2.082643005567e-07 1.787500000000e+00 - 72 8.381480436917e-05 1.196971656899e-03 1.109525476375e-03 3.329859617448e-06 1.812500000000e+00 - 73 6.668225222783e-05 1.197519877322e-03 1.024937206784e-03 5.419027048446e-05 1.837500000000e+00 - 74 5.053198367604e-05 1.197971659937e-03 7.350507107061e-04 2.072086528030e-04 1.862500000000e+00 - 75 3.879701357395e-05 1.198343349753e-03 5.356918142767e-04 3.127555860708e-04 1.887500000000e+00 - 76 3.007678322722e-05 1.198648658204e-03 4.021188008094e-04 3.839022079790e-04 1.912500000000e+00 - 77 2.344463549483e-05 1.198899057198e-03 3.068522371411e-04 4.348515636801e-04 1.937500000000e+00 - 78 1.834047972307e-05 1.199104120993e-03 2.366187847945e-04 4.725203677398e-04 1.962500000000e+00 - 79 1.438416333582e-05 1.199271821253e-03 1.838015689086e-04 5.009071338768e-04 1.987500000000e+00 - 80 1.130287552755e-05 1.199408780437e-03 1.435541337153e-04 5.225714953778e-04 2.012500000000e+00 - 81 8.894854154099e-06 1.199520488471e-03 1.125953626079e-04 5.392548916185e-04 2.037500000000e+00 - 82 7.008145850810e-06 1.199611487223e-03 8.861328635354e-05 5.521892838974e-04 2.062500000000e+00 - 83 5.526939767886e-06 1.199685527005e-03 6.993373977306e-05 5.622696602292e-04 2.087500000000e+00 - 84 4.362237388672e-06 1.199745698858e-03 5.532050326743e-05 5.701586296717e-04 2.112500000000e+00 - 85 3.445231625616e-06 1.199794545990e-03 4.384740222256e-05 5.763536830758e-04 2.137500000000e+00 - 86 2.722483623513e-06 1.199834157394e-03 3.481279241283e-05 5.812323619826e-04 2.162500000000e+00 - 87 2.152343734153e-06 1.199866246232e-03 2.768046312193e-05 5.850835965725e-04 2.187500000000e+00 - 88 1.702259902002e-06 1.199892215323e-03 2.203774543638e-05 5.881299973317e-04 2.212500000000e+00 - 89 1.346733078607e-06 1.199913211686e-03 1.756522033724e-05 5.905440232928e-04 2.237500000000e+00 - 90 1.065752199293e-06 1.199930171882e-03 1.401446577327e-05 5.924598910143e-04 2.262500000000e+00 - 91 8.435890597776e-07 1.199943859609e-03 1.119149963194e-05 5.939824556550e-04 2.287500000000e+00 - 92 6.678659094763e-07 1.199954896813e-03 8.944331673377e-06 5.951939012093e-04 2.312500000000e+00 - 93 5.288312745990e-07 1.199963789378e-03 7.153523668294e-06 5.961588225292e-04 2.337500000000e+00 - 94 4.187957414427e-07 1.199970948301e-03 5.724978921457e-06 5.969281126691e-04 2.362500000000e+00 - 95 3.316912256408e-07 1.199976707113e-03 4.584400974714e-06 5.975419539002e-04 2.387500000000e+00 - 96 2.627259549757e-07 1.199981336185e-03 3.673012861562e-06 5.980321305921e-04 2.412500000000e+00 - 97 2.081138874134e-07 1.199985054462e-03 2.944235324406e-06 5.984238253944e-04 2.437500000000e+00 - 98 1.648621779965e-07 1.199988039067e-03 2.361099157053e-06 5.987370193327e-04 2.462500000000e+00 - 99 1.306040218716e-07 1.199990433149e-03 1.894222604012e-06 5.989875866872e-04 2.487500000000e+00 - 100 1.034670378746e-07 1.199992352295e-03 1.520225735974e-06 5.991881536132e-04 2.512500000000e+00 + 8 1.000000000001e-03 3.099695935216e-22 2.000000000001e-04 0.000000000000e+00 2.125000000000e-01 + 9 1.000000000001e-03 1.500905973391e-17 2.000000000001e-04 0.000000000000e+00 2.375000000000e-01 + 10 1.000000000001e-03 6.337810130194e-15 2.000000000001e-04 0.000000000000e+00 2.625000000000e-01 + 11 1.000000000001e-03 4.494806174889e-13 2.000000000001e-04 0.000000000000e+00 2.875000000000e-01 + 12 1.000000000001e-03 1.148716182625e-11 2.000000000001e-04 0.000000000000e+00 3.125000000000e-01 + 13 1.000000000001e-03 1.502206811058e-10 2.000000000001e-04 0.000000000000e+00 3.375000000000e-01 + 14 1.000000000001e-03 1.222542811910e-09 2.000000000001e-04 0.000000000000e+00 3.625000000000e-01 + 15 1.000000000001e-03 6.992469583284e-09 2.000000000002e-04 0.000000000000e+00 3.875000000000e-01 + 16 1.000000000000e-03 3.048043440204e-08 2.000000000003e-04 0.000000000000e+00 4.125000000000e-01 + 17 1.000000000000e-03 1.071736884874e-07 2.000000000005e-04 0.000000000000e+00 4.375000000000e-01 + 18 9.999999999997e-04 3.167880505857e-07 2.000000000010e-04 0.000000000000e+00 4.625000000000e-01 + 19 9.999999999987e-04 8.119152403764e-07 2.000000000020e-04 0.000000000000e+00 4.875000000000e-01 + 20 9.999999999961e-04 1.847753784000e-06 2.000000000046e-04 0.000000000000e+00 5.125000000000e-01 + 21 9.999999999821e-04 3.804229075475e-06 2.000000000187e-04 0.000000000000e+00 5.375000000000e-01 + 22 9.999999999200e-04 7.191769366246e-06 2.000000000808e-04 0.000000000000e+00 5.625000000000e-01 + 23 9.999999996775e-04 1.263506022269e-05 2.000000003233e-04 0.000000000000e+00 5.875000000000e-01 + 24 9.999999988269e-04 2.083413717053e-05 2.000000011739e-04 0.000000000000e+00 6.125000000000e-01 + 25 9.999999961119e-04 3.250742767479e-05 2.000000038888e-04 0.000000000000e+00 6.375000000000e-01 + 26 9.999999881427e-04 4.832522920503e-05 2.000000118579e-04 0.000000000000e+00 6.625000000000e-01 + 27 9.999999664322e-04 6.884373211788e-05 2.000000335683e-04 0.000000000000e+00 6.875000000000e-01 + 28 9.999999111049e-04 9.444901160173e-05 2.000000888954e-04 0.000000000000e+00 7.125000000000e-01 + 29 9.999997783005e-04 1.253179893805e-04 2.000002216994e-04 0.000000000000e+00 7.375000000000e-01 + 30 9.999994762268e-04 1.614000573129e-04 2.000005237726e-04 0.000000000000e+00 7.625000000000e-01 + 31 9.999988216503e-04 2.024196971827e-04 2.000011783485e-04 0.000000000000e+00 7.875000000000e-01 + 32 9.999974639172e-04 2.478976466357e-04 2.000025360800e-04 0.000000000000e+00 8.125000000000e-01 + 33 9.999947567688e-04 2.971862880203e-04 2.000052432271e-04 0.000000000000e+00 8.375000000000e-01 + 34 9.999895484269e-04 3.495140484272e-04 2.000104515676e-04 0.000000000000e+00 8.625000000000e-01 + 35 9.999798465377e-04 4.040335770959e-04 2.000201534554e-04 0.000000000000e+00 8.875000000000e-01 + 36 9.999622949280e-04 4.598690859739e-04 2.000377050639e-04 0.000000000000e+00 9.125000000000e-01 + 37 9.999313715110e-04 5.161592448413e-04 2.000686284796e-04 0.000000000000e+00 9.375000000000e-01 + 38 9.998781779370e-04 5.720931802482e-04 2.001218220523e-04 0.000000000000e+00 9.625000000000e-01 + 39 9.997886375300e-04 6.269382550202e-04 2.002113624581e-04 0.000000000000e+00 9.875000000000e-01 + 40 9.996408433268e-04 6.800592808307e-04 2.003591566602e-04 0.000000000000e+00 1.012500000000e+00 + 41 9.994011963725e-04 7.309295762311e-04 2.005988036133e-04 0.000000000000e+00 1.037500000000e+00 + 42 9.990188398097e-04 7.791348087955e-04 2.009811601751e-04 0.000000000000e+00 1.062500000000e+00 + 43 9.984177243120e-04 8.243708674740e-04 2.015822756719e-04 0.000000000000e+00 1.087500000000e+00 + 44 9.974854440159e-04 8.664371340724e-04 2.025145559672e-04 0.000000000000e+00 1.112500000000e+00 + 45 9.960577965245e-04 9.052265038216e-04 2.039422034574e-04 0.000000000000e+00 1.137500000000e+00 + 46 9.938979448300e-04 9.407133877476e-04 2.061020551507e-04 0.000000000000e+00 1.162500000000e+00 + 47 9.906693148653e-04 9.729407531493e-04 2.093306851145e-04 0.000000000000e+00 1.187500000000e+00 + 48 9.859023902690e-04 1.002007055046e-03 2.140976097102e-04 0.000000000000e+00 1.212500000000e+00 + 49 9.789581361180e-04 1.028053705196e-03 2.210418638607e-04 0.000000000000e+00 1.237500000000e+00 + 50 9.689960048214e-04 1.051253532901e-03 2.310039951572e-04 0.000000000000e+00 1.262500000000e+00 + 51 9.549633447183e-04 1.071800523379e-03 2.450366552601e-04 0.000000000000e+00 1.287500000000e+00 + 52 9.356347670752e-04 1.089900980030e-03 2.643652329033e-04 0.000000000000e+00 1.312500000000e+00 + 53 9.097384638210e-04 1.105766147279e-03 2.902615361578e-04 0.000000000000e+00 1.337500000000e+00 + 54 8.761960899965e-04 1.119606249493e-03 3.238039099829e-04 0.000000000000e+00 1.362500000000e+00 + 55 8.344533301419e-04 1.131625845338e-03 3.655466698383e-04 0.000000000000e+00 1.387500000000e+00 + 56 7.847919650505e-04 1.142020362045e-03 4.152080349307e-04 0.000000000000e+00 1.412500000000e+00 + 57 7.284538373002e-04 1.150973656035e-03 4.715461626821e-04 3.527692751705e-28 1.437500000000e+00 + 58 6.674661295281e-04 1.158656441394e-03 5.325338704552e-04 4.210831843280e-26 1.462500000000e+00 + 59 6.042301758632e-04 1.165225432016e-03 5.957698241215e-04 2.111264378881e-24 1.487500000000e+00 + 60 5.410707042956e-04 1.170823053923e-03 6.589292956904e-04 9.153155104822e-23 1.512500000000e+00 + 61 4.799177066756e-04 1.175577598779e-03 7.200822933117e-04 3.514330827253e-21 1.537500000000e+00 + 62 4.221746364565e-04 1.179603706072e-03 7.778253635321e-04 1.207213314352e-19 1.562500000000e+00 + 63 3.687296865729e-04 1.183003078326e-03 8.312703134170e-04 3.694071124104e-18 1.587500000000e+00 + 64 3.200378094500e-04 1.185865350144e-03 8.799621905409e-04 1.035721709812e-16 1.612500000000e+00 + 65 2.762284431611e-04 1.188269047044e-03 9.237715568259e-04 2.657316467811e-15 1.637500000000e+00 + 66 2.371960441011e-04 1.190282583742e-03 9.628039557667e-04 6.272120651918e-14 1.662500000000e+00 + 67 2.026802660693e-04 1.191965263410e-03 9.973197311165e-04 1.404108203279e-12 1.687500000000e+00 + 68 1.723175379765e-04 1.193368249524e-03 1.027682402599e-03 2.970943173885e-11 1.712500000000e+00 + 69 1.456986526374e-04 1.194535490349e-03 1.054300174220e-03 5.865691827083e-10 1.737500000000e+00 + 70 1.223834694930e-04 1.195504582884e-03 1.077593516943e-03 1.150677987322e-08 1.762500000000e+00 + 71 1.019262303188e-04 1.196307568530e-03 1.097657241077e-03 2.082643003552e-07 1.787500000000e+00 + 72 8.381480436988e-05 1.196971656898e-03 1.109525476398e-03 3.329859614474e-06 1.812500000000e+00 + 73 6.668225222962e-05 1.197519877322e-03 1.024937206893e-03 5.419027043882e-05 1.837500000000e+00 + 74 5.053198367741e-05 1.197971659937e-03 7.350507108179e-04 2.072086527560e-04 1.862500000000e+00 + 75 3.879701357474e-05 1.198343349752e-03 5.356918143586e-04 3.127555860395e-04 1.887500000000e+00 + 76 3.007678322769e-05 1.198648658204e-03 4.021188008750e-04 3.839022079564e-04 1.912500000000e+00 + 77 2.344463549509e-05 1.198899057198e-03 3.068522371966e-04 4.348515636630e-04 1.937500000000e+00 + 78 1.834047972320e-05 1.199104120993e-03 2.366187848432e-04 4.725203677266e-04 1.962500000000e+00 + 79 1.438416333586e-05 1.199271821253e-03 1.838015689528e-04 5.009071338667e-04 1.987500000000e+00 + 80 1.130287552753e-05 1.199408780438e-03 1.435541337563e-04 5.225714953698e-04 2.012500000000e+00 + 81 8.894854154048e-06 1.199520488471e-03 1.125953626463e-04 5.392548916117e-04 2.037500000000e+00 + 82 7.008145850738e-06 1.199611487223e-03 8.861328638935e-05 5.521892838915e-04 2.062500000000e+00 + 83 5.526939767802e-06 1.199685527006e-03 6.993373980612e-05 5.622696602240e-04 2.087500000000e+00 + 84 4.362237388583e-06 1.199745698858e-03 5.532050329786e-05 5.701586296671e-04 2.112500000000e+00 + 85 3.445231625528e-06 1.199794545990e-03 4.384740225026e-05 5.763536830716e-04 2.137500000000e+00 + 86 2.722483623426e-06 1.199834157394e-03 3.481279243709e-05 5.812323619783e-04 2.162500000000e+00 + 87 2.152343734072e-06 1.199866246232e-03 2.768046314401e-05 5.850835965688e-04 2.187500000000e+00 + 88 1.702259901924e-06 1.199892215323e-03 2.203774545530e-05 5.881299973283e-04 2.212500000000e+00 + 89 1.346733078537e-06 1.199913211686e-03 1.756522035378e-05 5.905440232898e-04 2.237500000000e+00 + 90 1.065752199229e-06 1.199930171882e-03 1.401446578768e-05 5.924598910117e-04 2.262500000000e+00 + 91 8.435890597178e-07 1.199943859609e-03 1.119149964379e-05 5.939824556526e-04 2.287500000000e+00 + 92 6.678659094228e-07 1.199954896813e-03 8.944331683465e-06 5.951939012073e-04 2.312500000000e+00 + 93 5.288312745517e-07 1.199963789378e-03 7.153523676926e-06 5.961588225274e-04 2.337500000000e+00 + 94 4.187957414013e-07 1.199970948301e-03 5.724978928847e-06 5.969281126675e-04 2.362500000000e+00 + 95 3.316912256047e-07 1.199976707113e-03 4.584400981034e-06 5.975419538989e-04 2.387500000000e+00 + 96 2.627259549445e-07 1.199981336185e-03 3.673012866959e-06 5.980321305909e-04 2.412500000000e+00 + 97 2.081138873864e-07 1.199985054462e-03 2.944235329006e-06 5.984238253934e-04 2.437500000000e+00 + 98 1.648621779734e-07 1.199988039067e-03 2.361099160966e-06 5.987370193318e-04 2.462500000000e+00 + 99 1.306040218517e-07 1.199990433149e-03 1.894222607335e-06 5.989875866865e-04 2.487500000000e+00 + 100 1.034670378576e-07 1.199992352295e-03 1.520225738791e-06 5.991881536126e-04 2.512500000000e+00 diff --git a/phreeqc3-examples/ex12 b/phreeqc3-examples/ex12 index ec562301..512e4b75 100644 --- a/phreeqc3-examples/ex12 +++ b/phreeqc3-examples/ex12 @@ -47,8 +47,8 @@ TRANSPORT # Make column temperature 0C, displace Cl -shifts 60 -flow_direction forward -boundary_conditions flux flux - -lengths 0.333333 - -dispersivities 0.0 # No dispersion + -lengths 60*0.333333 + -dispersivities 60*0.0 # No dispersion -diffusion_coefficient 0.0 # No diffusion -thermal_diffusion 1.0 # No retardation for heat END diff --git a/phreeqc3-examples/ex12.out b/phreeqc3-examples/ex12.out index 9058b864..36435bf9 100644 --- a/phreeqc3-examples/ex12.out +++ b/phreeqc3-examples/ex12.out @@ -52,13 +52,9 @@ Reading input data for simulation 1. KX 0.048 PRINT reset false -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. -WARNING: + Calculating transport: 60 (mobile) cells, 60 shifts, 0 mixruns... -WARNING: Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns... - diff --git a/phreeqc3-examples/ex12.sel b/phreeqc3-examples/ex12.sel index 50a93134..610d09be 100644 --- a/phreeqc3-examples/ex12.sel +++ b/phreeqc3-examples/ex12.sel @@ -64,63 +64,63 @@ 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.166666 2.173421535646e+01 2.173403615953e+01 2.265963837554e+00 2.269804797032e+01 - 0.499999 1.732877881136e+01 1.732819001087e+01 6.671809981447e+00 2.011807085412e+01 - 0.833333 1.328084086481e+01 1.327978568454e+01 1.072021430458e+01 1.760856603204e+01 - 1.16667 9.764795284605e+00 9.763307030585e+00 1.423669295683e+01 1.521227157407e+01 - 1.5 6.876991639258e+00 6.875215357913e+00 1.712478462908e+01 1.296595961051e+01 - 1.83333 4.633455927868e+00 4.631602980060e+00 1.936839700747e+01 1.089879733963e+01 - 2.16666 2.983966658160e+00 2.982242889576e+00 2.101775709910e+01 9.031344427781e+00 - 2.5 1.835677067321e+00 1.834226374349e+00 2.216577361580e+01 7.375229710910e+00 - 2.83333 1.078314727984e+00 1.077198297073e+00 2.292280169464e+01 5.933476222844e+00 - 3.16666 6.047305559881e-01 6.039382767914e-01 2.339606171644e+01 4.701379781820e+00 - 3.5 3.237709471477e-01 3.232490525632e-01 2.367675094204e+01 3.667800399953e+00 - 3.83333 1.655104664919e-01 1.651896628002e-01 2.383481033299e+01 2.816701882844e+00 - 4.16666 8.080257208790e-02 8.061777229753e-02 2.391938222449e+01 2.128773573946e+00 - 4.5 3.768568648974e-02 3.758557520676e-02 2.396241442239e+01 1.582986272153e+00 - 4.83333 1.679767757983e-02 1.674652868459e-02 2.398325346955e+01 1.157966472262e+00 - 5.16666 7.158752068527e-03 7.134045500783e-03 2.399286595322e+01 8.331126368298e-01 - 5.49999 2.918449216371e-03 2.907143229955e-03 2.399709285586e+01 5.894176946328e-01 - 5.83333 1.138722696853e-03 1.133812460285e-03 2.399886618691e+01 4.099979928622e-01 - 6.16666 4.254688739372e-04 4.234417524596e-04 2.399957655782e+01 2.803568840129e-01 - 6.49999 1.523139983733e-04 1.515173752178e-04 2.399984848233e+01 1.884293356574e-01 - 6.83333 5.227267561574e-05 5.197429168637e-05 2.399994802552e+01 1.244625136586e-01 - 7.16666 1.720732481390e-05 1.710067686712e-05 2.399998289920e+01 8.078763518547e-02 - 7.49999 5.436192377492e-06 5.399780020770e-06 2.399999460014e+01 5.153271367855e-02 - 7.83333 1.649130960882e-06 1.637243353861e-06 2.399999836271e+01 3.231654723819e-02 - 8.16666 4.806491384918e-07 4.769347036557e-07 2.399999952303e+01 1.995365519988e-02 - 8.49999 1.346725367296e-07 1.335606226401e-07 2.399999986642e+01 1.218958904340e-02 - 8.83332 3.634765900813e-08 3.602792250445e-08 2.399999996396e+01 7.477287156789e-03 - 9.16666 9.688623041821e-09 9.597781456237e-09 2.399999999039e+01 4.798487471577e-03 - 9.49999 3.521368977494e-09 3.486221174512e-09 2.399999999651e+01 3.529761278078e-03 - 9.83332 5.266906602284e-09 5.215747970494e-09 2.399999999478e+01 3.350250042338e-03 - 10.1667 1.826871464878e-08 1.810246493779e-08 2.399999998189e+01 4.187235209478e-03 - 10.5 6.734356351424e-08 6.676736728859e-08 2.399999993322e+01 6.195716015130e-03 - 10.8333 2.402639315261e-07 2.383343475339e-07 2.399999976165e+01 9.768664014259e-03 - 11.1667 8.242843021403e-07 8.180891310115e-07 2.399999918189e+01 1.557505013666e-02 - 11.5 2.716922550563e-06 2.697877300187e-06 2.399999730208e+01 2.462264894765e-02 - 11.8333 8.598959195576e-06 8.542946913518e-06 2.399999145699e+01 3.834165440595e-02 - 12.1667 2.611819664726e-05 2.596074280454e-05 2.399997403917e+01 5.868305693760e-02 - 12.5 7.608967018345e-05 7.566701745618e-05 2.399992433285e+01 8.822247450201e-02 - 12.8333 2.124941138848e-04 2.114118449125e-04 2.399978858795e+01 1.302558794738e-01 - 13.1667 5.685367830447e-04 5.658959587685e-04 2.399943410375e+01 1.888688939345e-01 - 13.5 1.456506511482e-03 1.450373187822e-03 2.399854962640e+01 2.689568433456e-01 - 13.8333 3.570772370464e-03 3.557230846966e-03 2.399644276858e+01 3.761696764504e-01 - 14.1667 8.372702448878e-03 8.344318209114e-03 2.399165568100e+01 5.167554989993e-01 - 14.5 1.876668623866e-02 1.871028306262e-02 2.398128971588e+01 6.972801618698e-01 - 14.8333 4.018855159260e-02 4.008246069532e-02 2.395991753791e+01 9.242091443387e-01 - 15.1667 8.218587186998e-02 8.199729506180e-02 2.391800270313e+01 1.203352315083e+00 - 15.5 1.604262489166e-01 1.601100284715e-01 2.383988996925e+01 1.539191520809e+00 - 15.8333 2.987859018794e-01 2.982865097097e-01 2.370171348749e+01 1.934133647612e+00 - 16.1667 5.307585250826e-01 5.300169112943e-01 2.346998308535e+01 2.387754908519e+00 - 16.5 8.989956902585e-01 8.979611508074e-01 2.310203884528e+01 2.896121734266e+00 - 16.8333 1.451582042860e+00 1.450226361452e+00 2.254977363414e+01 3.451285434102e+00 - 17.1666 2.233972730531e+00 2.232300602876e+00 2.176769939234e+01 4.041047732562e+00 - 17.5 3.276610345963e+00 3.274658958333e+00 2.072534103671e+01 4.649079608378e+00 - 17.8333 4.580032364282e+00 4.577856581120e+00 1.942214341402e+01 5.255445898757e+00 - 18.1666 6.101263068319e+00 6.098911107801e+00 1.790108888775e+01 5.837544906627e+00 - 18.5 7.746550871479e+00 7.744044086582e+00 1.625595590970e+01 6.371420572385e+00 - 18.8333 9.375124347455e+00 9.372456106636e+00 1.462754389061e+01 6.833351769771e+00 - 19.1666 1.081616435426e+01 1.081332243663e+01 1.318667756164e+01 7.201577340319e+00 - 19.5 1.189711476997e+01 1.189411416971e+01 1.210588582943e+01 7.457984760712e+00 - 19.8333 1.247718192013e+01 1.247408415261e+01 1.152591584704e+01 7.589581188890e+00 + 0.166666 2.173421535646e+01 2.173403615952e+01 2.265963837553e+00 2.269804797032e+01 + 0.499999 1.732877881136e+01 1.732819001086e+01 6.671809981446e+00 2.011807085410e+01 + 0.833333 1.328084086481e+01 1.327978568452e+01 1.072021430458e+01 1.760856603200e+01 + 1.16667 9.764795284605e+00 9.763307030575e+00 1.423669295682e+01 1.521227157402e+01 + 1.5 6.876991639258e+00 6.875215357908e+00 1.712478462907e+01 1.296595961048e+01 + 1.83333 4.633455927868e+00 4.631602980059e+00 1.936839700746e+01 1.089879733960e+01 + 2.16666 2.983966658160e+00 2.982242889579e+00 2.101775709909e+01 9.031344427757e+00 + 2.5 1.835677067321e+00 1.834226374356e+00 2.216577361579e+01 7.375229710892e+00 + 2.83333 1.078314727984e+00 1.077198297082e+00 2.292280169463e+01 5.933476222831e+00 + 3.16666 6.047305559881e-01 6.039382768019e-01 2.339606171642e+01 4.701379781811e+00 + 3.5 3.237709471477e-01 3.232490525737e-01 2.367675094202e+01 3.667800399947e+00 + 3.83333 1.655104664919e-01 1.651896628094e-01 2.383481033297e+01 2.816701882840e+00 + 4.16666 8.080257208790e-02 8.061777230439e-02 2.391938222446e+01 2.128773573943e+00 + 4.5 3.768568648974e-02 3.758557521047e-02 2.396241442236e+01 1.582986272151e+00 + 4.83333 1.679767757983e-02 1.674652868515e-02 2.398325346951e+01 1.157966472261e+00 + 5.16666 7.158752068527e-03 7.134045498639e-03 2.399286595319e+01 8.331126368288e-01 + 5.49999 2.918449216371e-03 2.907143228024e-03 2.399709285582e+01 5.894176946317e-01 + 5.83333 1.138722696853e-03 1.133812458958e-03 2.399886618686e+01 4.099979928610e-01 + 6.16666 4.254688739372e-04 4.234417516203e-04 2.399957655776e+01 2.803568840115e-01 + 6.49999 1.523139983733e-04 1.515173747129e-04 2.399984848228e+01 1.884293356558e-01 + 6.83333 5.227267561574e-05 5.197429139505e-05 2.399994802546e+01 1.244625136568e-01 + 7.16666 1.720732481390e-05 1.710067670559e-05 2.399998289914e+01 8.078763518346e-02 + 7.49999 5.436192377492e-06 5.399779934721e-06 2.399999460008e+01 5.153271367642e-02 + 7.83333 1.649130960882e-06 1.637243309891e-06 2.399999836265e+01 3.231654723603e-02 + 8.16666 4.806491384918e-07 4.769346821798e-07 2.399999952298e+01 1.995365519780e-02 + 8.49999 1.346725367296e-07 1.335606127303e-07 2.399999986637e+01 1.218958904147e-02 + 8.83332 3.634765900813e-08 3.602791839459e-08 2.399999996391e+01 7.477287155024e-03 + 9.16666 9.688623041821e-09 9.597780290504e-09 2.399999999035e+01 4.798487469933e-03 + 9.49999 3.521368977494e-09 3.486222293220e-09 2.399999999646e+01 3.529761276501e-03 + 9.83332 5.266906602284e-09 5.215749226507e-09 2.399999999473e+01 3.350250040814e-03 + 10.1667 1.826871464878e-08 1.810246324016e-08 2.399999998184e+01 4.187235208024e-03 + 10.5 6.734356351424e-08 6.676736160418e-08 2.399999993318e+01 6.195716013747e-03 + 10.8333 2.402639315261e-07 2.383343345219e-07 2.399999976160e+01 9.768664012917e-03 + 11.1667 8.242843021403e-07 8.180891038829e-07 2.399999918184e+01 1.557505013534e-02 + 11.5 2.716922550563e-06 2.697877246518e-06 2.399999730203e+01 2.462264894634e-02 + 11.8333 8.598959195576e-06 8.542946811951e-06 2.399999145694e+01 3.834165440468e-02 + 12.1667 2.611819664726e-05 2.596074262029e-05 2.399997403911e+01 5.868305693642e-02 + 12.5 7.608967018345e-05 7.566701713579e-05 2.399992433280e+01 8.822247450093e-02 + 12.8333 2.124941138848e-04 2.114118443810e-04 2.399978858791e+01 1.302558794728e-01 + 13.1667 5.685367830447e-04 5.658959579464e-04 2.399943410371e+01 1.888688939337e-01 + 13.5 1.456506511482e-03 1.450373186789e-03 2.399854962636e+01 2.689568433448e-01 + 13.8333 3.570772370464e-03 3.557230846911e-03 2.399644276854e+01 3.761696764497e-01 + 14.1667 8.372702448878e-03 8.344318210639e-03 2.399165568097e+01 5.167554989985e-01 + 14.5 1.876668623866e-02 1.871028306587e-02 2.398128971585e+01 6.972801618690e-01 + 14.8333 4.018855159260e-02 4.008246070012e-02 2.395991753788e+01 9.242091443376e-01 + 15.1667 8.218587186998e-02 8.199729506765e-02 2.391800270312e+01 1.203352315082e+00 + 15.5 1.604262489166e-01 1.601100284779e-01 2.383988996924e+01 1.539191520807e+00 + 15.8333 2.987859018794e-01 2.982865097159e-01 2.370171348748e+01 1.934133647610e+00 + 16.1667 5.307585250826e-01 5.300169113002e-01 2.346998308534e+01 2.387754908516e+00 + 16.5 8.989956902585e-01 8.979611508127e-01 2.310203884528e+01 2.896121734263e+00 + 16.8333 1.451582042860e+00 1.450226361457e+00 2.254977363414e+01 3.451285434098e+00 + 17.1666 2.233972730531e+00 2.232300602882e+00 2.176769939234e+01 4.041047732557e+00 + 17.5 3.276610345963e+00 3.274658958341e+00 2.072534103671e+01 4.649079608373e+00 + 17.8333 4.580032364282e+00 4.577856581130e+00 1.942214341402e+01 5.255445898751e+00 + 18.1666 6.101263068319e+00 6.098911107813e+00 1.790108888775e+01 5.837544906621e+00 + 18.5 7.746550871479e+00 7.744044086595e+00 1.625595590970e+01 6.371420572379e+00 + 18.8333 9.375124347455e+00 9.372456106649e+00 1.462754389060e+01 6.833351769764e+00 + 19.1666 1.081616435426e+01 1.081332243664e+01 1.318667756164e+01 7.201577340311e+00 + 19.5 1.189711476997e+01 1.189411416972e+01 1.210588582943e+01 7.457984760704e+00 + 19.8333 1.247718192013e+01 1.247408415262e+01 1.152591584704e+01 7.589581188882e+00 diff --git a/phreeqc3-examples/ex12a b/phreeqc3-examples/ex12a index cfbe4262..d0209b7c 100644 --- a/phreeqc3-examples/ex12a +++ b/phreeqc3-examples/ex12a @@ -56,9 +56,9 @@ TRANSPORT # Diffuse 24C, NaCl solution from column ends -shifts 1 -flow_direction diffusion -boundary_conditions constant closed - -lengths 1.0 + -lengths 20*1.0 -thermal_diffusion 3.0 # Heat is retarded equal to Na - -dispersivities 0.0 # No dispersion + -dispersivities 20*0.0 # No dispersion -diffusion_coefficient 0.3e-9 # m^2/s -time_step 1.0e+10 # 317 years, 19 substeps will be used SELECTED_OUTPUT @@ -121,7 +121,8 @@ END # TRANSPORT # no need to redefine parameters that don't change from 20 cell model -cells 60 - -lengths 0.33333333333333333 + -lengths 60*0.33333333333333333 + -disp 60*0.0 -punch_cells 1-60 SELECTED_OUTPUT -active true # See also PRINT; selected_output false diff --git a/phreeqc3-examples/ex12a.out b/phreeqc3-examples/ex12a.out index b66ac9d5..3e639b14 100644 --- a/phreeqc3-examples/ex12a.out +++ b/phreeqc3-examples/ex12a.out @@ -72,14 +72,12 @@ Reading input data for simulation 1. shifts 1 flow_direction diffusion boundary_conditions constant closed - lengths 1.0 + lengths 20*1.0 thermal_diffusion 3.0 # Heat is retarded equal to Na - dispersivities 0.0 # No dispersion + dispersivities 20*0.0 # No dispersion diffusion_coefficient 0.3e-9 # m^2/s time_step 1.0e+10 # 317 years, 19 substeps will be used SELECTED_OUTPUT -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. file ex12a.sel high_precision true reset false @@ -115,9 +113,8 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. 2060 erfc = b * (a1 + b * (a2 + b * (a3 + b * (a4 + b * a5)))) * EXP(-(z * z)) 2080 RETURN END -WARNING: -Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns... +Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns... SELECTED_OUTPUT active false # See also PRINT; selected_output false @@ -133,16 +130,14 @@ Calculating transport: 20 (mobile) cells, 1 shifts, 14 mixruns... END TRANSPORT # no need to redefine parameters that don't change from 20 cell model cells 60 - lengths 0.33333333333333333 + lengths 60*0.33333333333333333 + disp 60*0.0 punch_cells 1-60 SELECTED_OUTPUT -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. -WARNING: No dispersivities were read; disp = 0 assumed. active true # See also PRINT; selected_output false END -WARNING: -Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns... +Calculating transport: 60 (mobile) cells, 1 shifts, 122 mixruns... SOLUTION # Initial solution calculation for pure water PRINT diff --git a/phreeqc3-examples/ex12a.sel b/phreeqc3-examples/ex12a.sel index 4ad41f40..74a0fb7c 100644 --- a/phreeqc3-examples/ex12a.sel +++ b/phreeqc3-examples/ex12a.sel @@ -1,46 +1,46 @@ dist_x temp Na_mmol K_mmol Cl_mmol error_Cl error_Na 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 3.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 4.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 5.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 6.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 7.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 8.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 9.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 10.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 11.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 12.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 13.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 14.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 15.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 16.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 - 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00 + 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 1.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 2.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 3.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 4.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 5.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 6.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 7.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 8.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 9.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 10.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 11.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 12.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 13.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 14.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 15.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 16.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 17.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 + 18.5 0.000000000000e+00 0.000000000000e+00 2.400000000012e+01 0.000000000000e+00 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 0 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 -2.400000337355e-11 -2.400000684299e-11 - 0.5 1.686181418171e+01 1.686133609177e+01 7.138663899854e+00 2.011377529319e+01 4.381717856952e-06 5.068336357464e-04 - 1.5 6.421492325340e+00 6.419558988189e+00 1.758044099840e+01 1.294968671940e+01 1.730376476416e-05 5.127073405313e-04 - 2.5 1.759908542190e+00 1.758534659759e+00 2.224146533044e+01 7.342808261286e+00 3.561257293540e-05 9.186006161036e-05 - 3.5 3.571924633149e-01 3.567054178264e-01 2.364329457693e+01 3.623408283676e+00 4.959925524514e-05 -3.682506955347e-05 - 4.5 5.490209784602e-02 5.479279662416e-02 2.394520720113e+01 1.538555967128e+00 5.006313596864e-05 -1.968447681416e-05 - 5.5 6.484238384543e-03 6.467124486998e-03 2.399353287476e+01 5.556625533105e-01 3.820767165789e-05 -4.051252484614e-06 - 6.5 5.926340099388e-04 5.906785140030e-04 2.399940932133e+01 1.684990632467e-01 2.262672987221e-05 -4.873052767777e-07 - 7.5 4.190926759329e-05 4.174299654826e-05 2.399995825704e+01 4.224784404200e-02 1.054699173428e-05 -3.900783491551e-08 - 8.5 2.276345752225e-06 2.265781717011e-06 2.399999773430e+01 8.664946370886e-03 3.823149392516e-06 -2.221207693063e-09 - 9.5 1.396593678491e-07 1.389123928275e-07 2.399999986118e+01 2.055609847092e-03 - 10.5 1.138869022165e-06 1.133447609651e-06 2.399999886664e+01 4.374443607422e-03 - 11.5 2.090811414807e-05 2.082226931298e-05 2.399997917780e+01 2.044715368546e-02 - 12.5 2.951795283095e-04 2.941575642002e-04 2.399970584241e+01 7.995922685932e-02 - 13.5 3.221164571556e-03 3.212049565193e-03 2.399678795014e+01 2.567109777338e-01 - 14.5 2.715473190776e-02 2.709461903675e-02 2.397290538002e+01 6.850286499837e-01 - 15.5 1.753541124074e-01 1.750694114109e-01 2.382493058642e+01 1.533872870595e+00 - 16.5 8.525032219987e-01 8.515834471049e-01 2.314841654903e+01 2.902126148036e+00 - 17.5 3.032149930886e+00 3.030261194920e+00 2.096973880000e+01 4.663139220088e+00 - 18.5 7.550952819370e+00 7.548456392624e+00 1.645154360352e+01 6.385483516912e+00 - 19.5 1.235834674267e+01 1.235529368931e+01 1.164470631041e+01 7.468268986451e+00 + 0.5 1.686181418171e+01 1.686133609177e+01 7.138663899857e+00 2.011377529319e+01 4.381717856911e-06 5.068336357465e-04 + 1.5 6.421492325340e+00 6.419558988190e+00 1.758044099841e+01 1.294968671940e+01 1.730376476405e-05 5.127073405303e-04 + 2.5 1.759908542190e+00 1.758534659760e+00 2.224146533045e+01 7.342808261286e+00 3.561257293522e-05 9.186006160950e-05 + 3.5 3.571924633149e-01 3.567054178272e-01 2.364329457695e+01 3.623408283676e+00 4.959925524492e-05 -3.682506955420e-05 + 4.5 5.490209784602e-02 5.479279662349e-02 2.394520720116e+01 1.538555967128e+00 5.006313596843e-05 -1.968447681349e-05 + 5.5 6.484238384543e-03 6.467124486913e-03 2.399353287478e+01 5.556625533107e-01 3.820767165772e-05 -4.051252484529e-06 + 6.5 5.926340099388e-04 5.906785139699e-04 2.399940932136e+01 1.684990632468e-01 2.262672987207e-05 -4.873052767447e-07 + 7.5 4.190926759329e-05 4.174299653563e-05 2.399995825706e+01 4.224784404205e-02 1.054699173424e-05 -3.900783490287e-08 + 8.5 2.276345752225e-06 2.265781715229e-06 2.399999773432e+01 8.664946370898e-03 3.823149392504e-06 -2.221207691281e-09 + 9.5 1.396593678491e-07 1.389123927339e-07 2.399999986120e+01 2.055609847093e-03 + 10.5 1.138869022165e-06 1.133447608928e-06 2.399999886666e+01 4.374443607424e-03 + 11.5 2.090811414807e-05 2.082226930681e-05 2.399997917782e+01 2.044715368547e-02 + 12.5 2.951795283095e-04 2.941575641842e-04 2.399970584244e+01 7.995922685934e-02 + 13.5 3.221164571556e-03 3.212049565156e-03 2.399678795017e+01 2.567109777338e-01 + 14.5 2.715473190776e-02 2.709461903648e-02 2.397290538005e+01 6.850286499837e-01 + 15.5 1.753541124074e-01 1.750694114115e-01 2.382493058644e+01 1.533872870595e+00 + 16.5 8.525032219987e-01 8.515834471066e-01 2.314841654904e+01 2.902126148036e+00 + 17.5 3.032149930886e+00 3.030261194922e+00 2.096973880002e+01 4.663139220088e+00 + 18.5 7.550952819370e+00 7.548456392627e+00 1.645154360353e+01 6.385483516912e+00 + 19.5 1.235834674267e+01 1.235529368932e+01 1.164470631042e+01 7.468268986451e+00 0.166667 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 0.833333 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00 @@ -101,64 +101,64 @@ 19.1667 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01 - 0.166667 2.173421305774e+01 2.173403386063e+01 2.265966136452e+00 2.269804666231e+01 - 0.5 1.732877229921e+01 1.732818349806e+01 6.671816494265e+00 2.011806700218e+01 9.000885942481e-08 3.998622946025e-05 - 0.833333 1.328083118520e+01 1.327977600374e+01 1.072022398538e+01 1.760855984595e+01 - 1.16667 9.764783867926e+00 9.763295612551e+00 1.423670437487e+01 1.521226338238e+01 - 1.5 6.876979953496e+00 6.875203671273e+00 1.712479631572e+01 1.296594983169e+01 1.040652470932e-06 5.706265744738e-05 - 1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775690e+01 1.089878644681e+01 - 2.16667 2.983957613890e+00 2.982233846716e+00 2.101776614196e+01 9.031332911150e+00 - 2.5 1.835670035543e+00 1.834219344984e+00 2.216578064517e+01 7.375218041922e+00 3.202792299458e-06 1.617537638523e-05 - 2.83333 1.078309641974e+00 1.077193213980e+00 2.292280677773e+01 5.933464823767e+00 - 3.16667 6.047271174932e-01 6.039348411906e-01 2.339606515204e+01 4.701369003156e+00 - 3.5 3.237687664602e-01 3.232468743679e-01 2.367675312023e+01 3.667790507028e+00 5.217031892212e-06 -3.366526094922e-06 - 3.83333 1.655091654568e-01 1.651883636811e-01 2.383481163211e+01 2.816693051604e+00 - 4.16667 8.080184013938e-02 8.061704168687e-02 2.391938295510e+01 2.128765894911e+00 - 4.5 3.768529740313e-02 3.758518697825e-02 2.396241481061e+01 1.582979760724e+00 5.639342372492e-06 -2.476867168244e-06 - 4.83333 1.679748180460e-02 1.674633341902e-02 2.398325366481e+01 1.157961083143e+00 - 5.16667 7.158658677381e-03 7.133952391644e-03 2.399286604633e+01 8.331082803354e-01 - 5.5 2.918406918575e-03 2.907101078212e-03 2.399709289802e+01 5.894142528789e-01 4.455972089512e-06 -4.912290758281e-07 - 5.83333 1.138704484326e-03 1.133794318823e-03 2.399886620505e+01 4.099953343114e-01 - 6.16667 4.254614095066e-04 4.234343206137e-04 2.399957656525e+01 2.803548753976e-01 - 6.5 1.523110829998e-04 1.515144739607e-04 2.399984848524e+01 1.884278508358e-01 2.697942283073e-06 -4.814123673548e-08 - 6.83333 5.227158937090e-05 5.197321123247e-05 2.399994802660e+01 1.244614394110e-01 - 7.16667 1.720693832796e-05 1.710029263504e-05 2.399998289958e+01 8.078687428981e-02 - 7.5 5.436060938942e-06 5.399649415898e-06 2.399999460027e+01 5.153218579103e-02 1.262649985252e-06 -2.664487783141e-09 - 7.83333 1.649088196500e-06 1.637200882995e-06 2.399999836275e+01 3.231618817631e-02 - 8.16667 4.806358161413e-07 4.769214798035e-07 2.399999952305e+01 1.995341519604e-02 - 8.5 1.346685591699e-07 1.335566766312e-07 2.399999986642e+01 1.218943044882e-02 2.986653145795e-07 -8.898265268248e-11 - 8.83333 3.634651795932e-08 3.602679113545e-08 2.399999996396e+01 7.477181955864e-03 - 9.16667 9.688299811041e-09 9.597461159246e-09 2.399999999039e+01 4.798414843917e-03 - 9.5 3.521245211305e-09 3.486098607351e-09 2.399999999651e+01 3.529705336616e-03 - 9.83333 5.266729327194e-09 5.215572366278e-09 2.399999999478e+01 3.350197792357e-03 - 10.1667 1.826814043527e-08 1.810189577526e-08 2.399999998189e+01 4.187174719459e-03 - 10.5 6.734157443551e-08 6.676539459886e-08 2.399999993322e+01 6.195634766519e-03 - 10.8333 2.402572726978e-07 2.383277400061e-07 2.399999976166e+01 9.768547401637e-03 - 11.1667 8.242629303642e-07 8.180679126566e-07 2.399999918191e+01 1.557488011882e-02 - 11.5 2.716856872536e-06 2.697812059732e-06 2.399999730215e+01 2.462240289906e-02 - 11.8333 8.598766108992e-06 8.542755015543e-06 2.399999145719e+01 3.834130428025e-02 - 12.1667 2.611765409409e-05 2.596020332213e-05 2.399997403971e+01 5.868256892109e-02 - 12.5 7.608821448518e-05 7.566556929143e-05 2.399992433429e+01 8.822180939210e-02 - 12.8333 2.124903883306e-04 2.114081368791e-04 2.399978859166e+01 1.302549940497e-01 - 13.1667 5.685276981636e-04 5.658869124423e-04 2.399943411280e+01 1.888677435760e-01 - 13.5 1.456485428304e-03 1.450352184743e-03 2.399854964740e+01 2.689553860821e-01 - 13.8333 3.570725868134e-03 3.557184501357e-03 2.399644281492e+01 3.761678784769e-01 - 14.1667 8.372605104386e-03 8.344221152564e-03 2.399165577806e+01 5.167533414733e-01 - 14.5 1.876649315304e-02 1.871009047208e-02 2.398128990847e+01 6.972776485204e-01 - 14.8333 4.018818935056e-02 4.008209924661e-02 2.395991789935e+01 9.242063091066e-01 - 15.1667 8.218523045868e-02 8.199665482934e-02 2.391800334337e+01 1.203349228728e+00 - 15.5 1.604251797218e-01 1.601089608909e-01 2.383989103683e+01 1.539188295218e+00 - 15.8333 2.987842293275e-01 2.982848391787e-01 2.370171515802e+01 1.934130436525e+00 - 16.1667 5.307560799654e-01 5.300144684670e-01 2.346998552817e+01 2.387751903539e+00 - 16.5 8.989923689127e-01 8.979578317801e-01 2.310204216431e+01 2.896119155486e+00 - 16.8333 1.451577886699e+00 1.450222207355e+00 2.254977778824e+01 3.451283515303e+00 - 17.1667 2.233968006248e+00 2.232295880177e+00 2.176770411504e+01 4.041046701772e+00 - 17.5 3.276605593426e+00 3.274654206826e+00 2.072534578822e+01 4.649079665430e+00 - 17.8333 4.580028375190e+00 4.577852592597e+00 1.942214740254e+01 5.255447192243e+00 - 18.1667 6.101260771518e+00 6.098908811274e+00 1.790109118428e+01 5.837547513122e+00 - 18.5 7.746551131291e+00 7.744044346459e+00 1.625595564982e+01 6.371424480909e+00 - 18.8333 9.375127720227e+00 9.372459479193e+00 1.462754051805e+01 6.833356874077e+00 - 19.1667 1.081617087842e+01 1.081332896013e+01 1.318667103814e+01 7.201583440738e+00 - 19.5 1.189712386893e+01 1.189412326748e+01 1.210587673167e+01 7.457991576092e+00 - 19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377780e+00 + 0.166667 2.173421305774e+01 2.173403386062e+01 2.265966136452e+00 2.269804666230e+01 + 0.5 1.732877229921e+01 1.732818349805e+01 6.671816494264e+00 2.011806700216e+01 9.000888655936e-08 3.998622946965e-05 + 0.833333 1.328083118520e+01 1.327977600372e+01 1.072022398538e+01 1.760855984591e+01 + 1.16667 9.764783867926e+00 9.763295612541e+00 1.423670437486e+01 1.521226338233e+01 + 1.5 6.876979953496e+00 6.875203671269e+00 1.712479631571e+01 1.296594983166e+01 1.040652508347e-06 5.706265745151e-05 + 1.83333 4.633445178267e+00 4.631592230628e+00 1.936840775689e+01 1.089878644678e+01 + 2.16667 2.983957613890e+00 2.982233846720e+00 2.101776614195e+01 9.031332911126e+00 + 2.5 1.835670035543e+00 1.834219344991e+00 2.216578064515e+01 7.375218041904e+00 3.202792317384e-06 1.617537637820e-05 + 2.83333 1.078309641974e+00 1.077193213990e+00 2.292280677772e+01 5.933464823754e+00 + 3.16667 6.047271174932e-01 6.039348412011e-01 2.339606515202e+01 4.701369003147e+00 + 3.5 3.237687664602e-01 3.232468743784e-01 2.367675312021e+01 3.667790507022e+00 5.217031898322e-06 -3.366526105468e-06 + 3.83333 1.655091654568e-01 1.651883636903e-01 2.383481163209e+01 2.816693051599e+00 + 4.16667 8.080184013938e-02 8.061704169374e-02 2.391938295507e+01 2.128765894909e+00 + 4.5 3.768529740313e-02 3.758518698196e-02 2.396241481059e+01 1.582979760722e+00 5.639342374260e-06 -2.476867171957e-06 + 4.83333 1.679748180460e-02 1.674633341958e-02 2.398325366478e+01 1.157961083142e+00 + 5.16667 7.158658677381e-03 7.133952389501e-03 2.399286604629e+01 8.331082803344e-01 + 5.5 2.918406918575e-03 2.907101076281e-03 2.399709289797e+01 5.894142528778e-01 4.455972090574e-06 -4.912290738971e-07 + 5.83333 1.138704484326e-03 1.133794317495e-03 2.399886620500e+01 4.099953343102e-01 + 6.16667 4.254614095066e-04 4.234343197745e-04 2.399957656520e+01 2.803548753963e-01 + 6.5 1.523110829998e-04 1.515144734559e-04 2.399984848518e+01 1.884278508342e-01 2.697942284667e-06 -4.814123623066e-08 + 6.83333 5.227158937090e-05 5.197321094117e-05 2.399994802654e+01 1.244614394092e-01 + 7.16667 1.720693832796e-05 1.710029247352e-05 2.399998289953e+01 8.078687428780e-02 + 7.5 5.436060938942e-06 5.399649329853e-06 2.399999460021e+01 5.153218578890e-02 1.262649987381e-06 -2.664487697096e-09 + 7.83333 1.649088196500e-06 1.637200839026e-06 2.399999836269e+01 3.231618817415e-02 + 8.16667 4.806358161413e-07 4.769214583283e-07 2.399999952299e+01 1.995341519396e-02 + 8.5 1.346685591699e-07 1.335566667217e-07 2.399999986637e+01 1.218943044689e-02 2.986653165113e-07 -8.898264277299e-11 + 8.83333 3.634651795932e-08 3.602678702572e-08 2.399999996391e+01 7.477181954098e-03 + 9.16667 9.688299811041e-09 9.597459993551e-09 2.399999999035e+01 4.798414842273e-03 + 9.5 3.521245211305e-09 3.486099726033e-09 2.399999999646e+01 3.529705335038e-03 + 9.83333 5.266729327194e-09 5.215573622272e-09 2.399999999473e+01 3.350197790833e-03 + 10.1667 1.826814043527e-08 1.810189407769e-08 2.399999998184e+01 4.187174718005e-03 + 10.5 6.734157443551e-08 6.676538891465e-08 2.399999993318e+01 6.195634765137e-03 + 10.8333 2.402572726978e-07 2.383277269947e-07 2.399999976161e+01 9.768547400295e-03 + 11.1667 8.242629303642e-07 8.180678855293e-07 2.399999918186e+01 1.557488011750e-02 + 11.5 2.716856872536e-06 2.697812006066e-06 2.399999730210e+01 2.462240289775e-02 + 11.8333 8.598766108992e-06 8.542754913983e-06 2.399999145713e+01 3.834130427899e-02 + 12.1667 2.611765409409e-05 2.596020313789e-05 2.399997403965e+01 5.868256891991e-02 + 12.5 7.608821448518e-05 7.566556897109e-05 2.399992433424e+01 8.822180939102e-02 + 12.8333 2.124903883306e-04 2.114081363477e-04 2.399978859161e+01 1.302549940488e-01 + 13.1667 5.685276981636e-04 5.658869116205e-04 2.399943411275e+01 1.888677435751e-01 + 13.5 1.456485428304e-03 1.450352183710e-03 2.399854964736e+01 2.689553860813e-01 + 13.8333 3.570725868134e-03 3.557184501303e-03 2.399644281489e+01 3.761678784761e-01 + 14.1667 8.372605104386e-03 8.344221154090e-03 2.399165577803e+01 5.167533414725e-01 + 14.5 1.876649315304e-02 1.871009047534e-02 2.398128990844e+01 6.972776485195e-01 + 14.8333 4.018818935056e-02 4.008209925142e-02 2.395991789933e+01 9.242063091055e-01 + 15.1667 8.218523045868e-02 8.199665483520e-02 2.391800334335e+01 1.203349228726e+00 + 15.5 1.604251797218e-01 1.601089608972e-01 2.383989103682e+01 1.539188295216e+00 + 15.8333 2.987842293275e-01 2.982848391849e-01 2.370171515801e+01 1.934130436523e+00 + 16.1667 5.307560799654e-01 5.300144684729e-01 2.346998552817e+01 2.387751903536e+00 + 16.5 8.989923689127e-01 8.979578317854e-01 2.310204216430e+01 2.896119155483e+00 + 16.8333 1.451577886699e+00 1.450222207360e+00 2.254977778823e+01 3.451283515299e+00 + 17.1667 2.233968006248e+00 2.232295880183e+00 2.176770411504e+01 4.041046701768e+00 + 17.5 3.276605593426e+00 3.274654206834e+00 2.072534578821e+01 4.649079665426e+00 + 17.8333 4.580028375190e+00 4.577852592607e+00 1.942214740254e+01 5.255447192237e+00 + 18.1667 6.101260771518e+00 6.098908811286e+00 1.790109118428e+01 5.837547513116e+00 + 18.5 7.746551131291e+00 7.744044346473e+00 1.625595564982e+01 6.371424480902e+00 + 18.8333 9.375127720227e+00 9.372459479205e+00 1.462754051805e+01 6.833356874070e+00 + 19.1667 1.081617087842e+01 1.081332896014e+01 1.318667103814e+01 7.201583440730e+00 + 19.5 1.189712386893e+01 1.189412326749e+01 1.210587673166e+01 7.457991576084e+00 + 19.8333 1.247719246828e+01 1.247409469920e+01 1.152590530045e+01 7.589588377772e+00 -99 2.500000000000e+01 0.000000000000e+00 0.000000000000e+00 0.000000000000e+00 diff --git a/phreeqc3-examples/ex13a b/phreeqc3-examples/ex13a index 129b568c..97d393df 100644 --- a/phreeqc3-examples/ex13a +++ b/phreeqc3-examples/ex13a @@ -34,8 +34,8 @@ TRANSPORT -time_step 3600 -boundary_conditions flux flux -diffusion_coefficient 0.0 - -lengths 0.1 - -dispersivities 0.015 + -lengths 20*0.1 + -dispersivities 20*0.015 -stagnant 1 6.8e-6 0.3 0.1 # 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im) END diff --git a/phreeqc3-examples/ex13a.out b/phreeqc3-examples/ex13a.out index 466f1b4d..83ef0187 100644 --- a/phreeqc3-examples/ex13a.out +++ b/phreeqc3-examples/ex13a.out @@ -55,7 +55,7 @@ Initial solution 0. ----------------------------Description of solution---------------------------- pH = 7.000 - pe = 13.622 Equilibrium with O2(g) + pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 191 Density (g/cm³) = 0.99712 Volume (L) = 1.00302 @@ -83,7 +83,7 @@ Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 N(5) 1.000e-03 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 Na 1.000e-03 @@ -95,7 +95,7 @@ O(0) 5.110e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -7.61 -6.04 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -141,7 +141,7 @@ Initial solution 1. ----------------------------Description of solution---------------------------- pH = 7.000 - pe = 13.622 Equilibrium with O2(g) + pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 @@ -166,7 +166,7 @@ Initial solution 1. H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(5) 1.000e-03 @@ -178,7 +178,7 @@ O(0) 5.111e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -215,7 +215,7 @@ X 1.000e-03 mol Species Moles alents Fraction Gamma KX 1.000e-03 1.000e-03 1.000e+00 -0.016 - NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 + NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016 -----------------------------Solution composition------------------------------ @@ -227,7 +227,7 @@ X 1.000e-03 mol ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium + pe = 13.618 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 @@ -252,16 +252,16 @@ X 1.000e-03 mol H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 -N(0) 1.351e-19 - N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-16 - NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 + NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89 + NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42 +N(0) 1.494e-19 + N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29 +N(3) 2.163e-16 + NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97 N(5) 1.000e-03 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 O(0) 5.111e-04 @@ -271,10 +271,10 @@ O(0) 5.111e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 + N2(g) -15.95 -19.13 -3.18 N2 + NH3(g) -66.92 -65.12 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -298,15 +298,12 @@ Reading input data for simulation 3. time_step 3600 boundary_conditions flux flux diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 + lengths 20*0.1 + dispersivities 20*0.015 stagnant 1 6.8e-6 0.3 0.1 END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -WARNING: -Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... SOLUTION 0 # Original solution with KNO3 reenters units mmol/l @@ -339,7 +336,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 -end END -WARNING: + Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... - diff --git a/phreeqc3-examples/ex13ac b/phreeqc3-examples/ex13ac index eeb735ac..2f5b8d8f 100644 --- a/phreeqc3-examples/ex13ac +++ b/phreeqc3-examples/ex13ac @@ -34,8 +34,8 @@ TRANSPORT -time_step 3600 -boundary_conditions flux flux -diffusion_coefficient 0.0 - -lengths 0.1 - -dispersivities 0.015 + -lengths 20*0.1 + -dispersivities 20*0.015 -stagnant 1 6.8e-6 0.3 0.1 # 1 stagnant layer^, ^alpha, ^epsil(m), ^epsil(im) END @@ -228,8 +228,8 @@ TRANSPORT -time_step 3600 -boundary_conditions flux flux -diffusion_coefficient 0.0 - -lengths 0.1 - -dispersivities 0.015 + -lengths 20*0.1 + -dispersivities 20*0.015 -stagnant 5 END SOLUTION 0 # Original solution reenters diff --git a/phreeqc3-examples/ex13ac.out b/phreeqc3-examples/ex13ac.out index 270f50d0..1e3746be 100644 --- a/phreeqc3-examples/ex13ac.out +++ b/phreeqc3-examples/ex13ac.out @@ -55,7 +55,7 @@ Initial solution 0. ----------------------------Description of solution---------------------------- pH = 7.000 - pe = 13.622 Equilibrium with O2(g) + pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 191 Density (g/cm³) = 0.99712 Volume (L) = 1.00302 @@ -83,7 +83,7 @@ Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 N(5) 1.000e-03 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 Na 1.000e-03 @@ -95,7 +95,7 @@ O(0) 5.110e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -7.61 -6.04 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -141,7 +141,7 @@ Initial solution 1. ----------------------------Description of solution---------------------------- pH = 7.000 - pe = 13.622 Equilibrium with O2(g) + pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 @@ -166,7 +166,7 @@ Initial solution 1. H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(5) 1.000e-03 @@ -178,7 +178,7 @@ O(0) 5.111e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -215,7 +215,7 @@ X 1.000e-03 mol Species Moles alents Fraction Gamma KX 1.000e-03 1.000e-03 1.000e+00 -0.016 - NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 + NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016 -----------------------------Solution composition------------------------------ @@ -227,7 +227,7 @@ X 1.000e-03 mol ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium + pe = 13.618 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 @@ -252,16 +252,16 @@ X 1.000e-03 mol H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 -N(0) 1.351e-19 - N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-16 - NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 + NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89 + NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42 +N(0) 1.494e-19 + N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29 +N(3) 2.163e-16 + NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97 N(5) 1.000e-03 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 O(0) 5.111e-04 @@ -271,10 +271,10 @@ O(0) 5.111e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 + N2(g) -15.95 -19.13 -3.18 N2 + NH3(g) -66.92 -65.12 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -298,15 +298,12 @@ Reading input data for simulation 3. time_step 3600 boundary_conditions flux flux diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 + lengths 20*0.1 + dispersivities 20*0.015 stagnant 1 6.8e-6 0.3 0.1 END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -WARNING: -Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... SOLUTION 0 # Original solution with KNO3 reenters units mmol/l @@ -340,9 +337,8 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Diamond, symbol_size = 7 -end END -WARNING: -Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... +Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... PRINT user_graph false @@ -819,15 +815,12 @@ Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... time_step 3600 boundary_conditions flux flux diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 + lengths 20*0.1 + dispersivities 20*0.015 stagnant 5 END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -WARNING: -Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... SOLUTION 0 # Original solution reenters units mmol/l @@ -858,7 +851,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus -end END -WARNING: + Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... - diff --git a/phreeqc3-examples/ex13b b/phreeqc3-examples/ex13b index 259d0236..500f8a3d 100644 --- a/phreeqc3-examples/ex13b +++ b/phreeqc3-examples/ex13b @@ -55,8 +55,8 @@ TRANSPORT -time_step 3600 -boundary_conditions flux flux -diffusion_coefficient 0.0 - -lengths 0.1 - -dispersivities 0.015 + -lengths 20*0.1 + -dispersivities 20*0.015 -stagnant 1 END SOLUTION 0 # Original solution reenters diff --git a/phreeqc3-examples/ex13b.out b/phreeqc3-examples/ex13b.out index f344d133..4880bf4e 100644 --- a/phreeqc3-examples/ex13b.out +++ b/phreeqc3-examples/ex13b.out @@ -55,7 +55,7 @@ Initial solution 0. ----------------------------Description of solution---------------------------- pH = 7.000 - pe = 13.622 Equilibrium with O2(g) + pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 191 Density (g/cm³) = 0.99712 Volume (L) = 1.00302 @@ -83,7 +83,7 @@ Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 N(5) 1.000e-03 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 Na 1.000e-03 @@ -95,7 +95,7 @@ O(0) 5.110e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -7.61 -6.04 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -141,7 +141,7 @@ Initial solution 1. ----------------------------Description of solution---------------------------- pH = 7.000 - pe = 13.622 Equilibrium with O2(g) + pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 @@ -166,7 +166,7 @@ Initial solution 1. H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(5) 1.000e-03 @@ -178,7 +178,7 @@ O(0) 5.111e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -215,7 +215,7 @@ X 1.000e-03 mol Species Moles alents Fraction Gamma KX 1.000e-03 1.000e-03 1.000e+00 -0.016 - NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 + NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016 -----------------------------Solution composition------------------------------ @@ -227,7 +227,7 @@ X 1.000e-03 mol ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium + pe = 13.618 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 @@ -252,16 +252,16 @@ X 1.000e-03 mol H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 -N(0) 1.351e-19 - N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-16 - NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 + NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89 + NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42 +N(0) 1.494e-19 + N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29 +N(3) 2.163e-16 + NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97 N(5) 1.000e-03 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 O(0) 5.111e-04 @@ -271,10 +271,10 @@ O(0) 5.111e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 + N2(g) -15.95 -19.13 -3.18 N2 + NH3(g) -66.92 -65.12 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -418,15 +418,12 @@ Reading input data for simulation 3. time_step 3600 boundary_conditions flux flux diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 + lengths 20*0.1 + dispersivities 20*0.015 stagnant 1 END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -WARNING: -Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... SOLUTION 0 # Original solution reenters units mmol/l @@ -459,7 +456,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 -end END -WARNING: + Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... - diff --git a/phreeqc3-examples/ex13c b/phreeqc3-examples/ex13c index f5abdca9..49cf2903 100644 --- a/phreeqc3-examples/ex13c +++ b/phreeqc3-examples/ex13c @@ -155,8 +155,8 @@ TRANSPORT -time_step 3600 -boundary_conditions flux flux -diffusion_coefficient 0.0 - -lengths 0.1 - -dispersivities 0.015 + -lengths 20*0.1 + -dispersivities 20*0.015 -stagnant 5 END SOLUTION 0 # Original solution reenters diff --git a/phreeqc3-examples/ex13c.out b/phreeqc3-examples/ex13c.out index 133a732a..c48ea760 100644 --- a/phreeqc3-examples/ex13c.out +++ b/phreeqc3-examples/ex13c.out @@ -55,7 +55,7 @@ Initial solution 0. ----------------------------Description of solution---------------------------- pH = 7.000 - pe = 13.622 Equilibrium with O2(g) + pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 191 Density (g/cm³) = 0.99712 Volume (L) = 1.00302 @@ -83,7 +83,7 @@ Cl 1.000e-03 Cl- 1.000e-03 9.576e-04 -3.000 -3.019 -0.019 18.08 HCl 3.294e-11 3.299e-11 -10.482 -10.482 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 N(5) 1.000e-03 NO3- 1.000e-03 9.572e-04 -3.000 -3.019 -0.019 29.50 Na 1.000e-03 @@ -95,7 +95,7 @@ O(0) 5.110e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -7.61 -6.04 1.57 NaCl O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -141,7 +141,7 @@ Initial solution 1. ----------------------------Description of solution---------------------------- pH = 7.000 - pe = 13.622 Equilibrium with O2(g) + pe = 13.618 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 @@ -166,7 +166,7 @@ Initial solution 1. H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(5) 1.000e-03 @@ -178,7 +178,7 @@ O(0) 5.111e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -215,7 +215,7 @@ X 1.000e-03 mol Species Moles alents Fraction Gamma KX 1.000e-03 1.000e-03 1.000e+00 -0.016 - NH4X 5.034e-63 5.034e-63 5.034e-60 -0.016 + NH4X 5.455e-63 5.455e-63 5.455e-60 -0.016 -----------------------------Solution composition------------------------------ @@ -227,7 +227,7 @@ X 1.000e-03 mol ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 13.622 Adjusted to redox equilibrium + pe = 13.618 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 141 Density (g/cm³) = 0.99711 Volume (L) = 1.00301 @@ -252,16 +252,16 @@ X 1.000e-03 mol H+ 1.035e-07 1.000e-07 -6.985 -7.000 -0.015 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 K 1.000e-03 K+ 1.000e-03 9.649e-04 -3.000 -3.016 -0.016 9.01 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -62.898 -62.914 -0.016 17.89 - NH3 0.000e+00 0.000e+00 -65.158 -65.158 0.000 24.42 -N(0) 1.351e-19 - N2 6.757e-20 6.759e-20 -19.170 -19.170 0.000 29.29 -N(3) 2.120e-16 - NO2- 2.120e-16 2.045e-16 -15.674 -15.689 -0.016 24.97 + NH4+ 0.000e+00 0.000e+00 -62.863 -62.879 -0.016 17.89 + NH3 0.000e+00 0.000e+00 -65.123 -65.123 0.000 24.42 +N(0) 1.494e-19 + N2 7.471e-20 7.473e-20 -19.127 -19.127 0.000 29.29 +N(3) 2.163e-16 + NO2- 2.163e-16 2.086e-16 -15.665 -15.681 -0.016 24.97 N(5) 1.000e-03 NO3- 1.000e-03 9.647e-04 -3.000 -3.016 -0.016 29.49 O(0) 5.111e-04 @@ -271,10 +271,10 @@ O(0) 5.111e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.29 -44.39 -3.10 H2 + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -15.99 -19.17 -3.18 N2 - NH3(g) -66.95 -65.16 1.80 NH3 + N2(g) -15.95 -19.13 -3.18 N2 + NH3(g) -66.92 -65.12 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -738,15 +738,12 @@ Reading input data for simulation 3. time_step 3600 boundary_conditions flux flux diffusion_coefficient 0.0 - lengths 0.1 - dispersivities 0.015 + lengths 20*0.1 + dispersivities 20*0.015 stagnant 5 END -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -WARNING: -Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... +Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... SOLUTION 0 # Original solution reenters units mmol/l @@ -779,7 +776,6 @@ Calculating transport: 20 (mobile) cells, 5 shifts, 1 mixruns... 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 -end END -WARNING: + Calculating transport: 20 (mobile) cells, 10 shifts, 1 mixruns... - diff --git a/phreeqc3-examples/ex14.out b/phreeqc3-examples/ex14.out index c9a70376..281b98ce 100644 --- a/phreeqc3-examples/ex14.out +++ b/phreeqc3-examples/ex14.out @@ -88,20 +88,20 @@ Initial solution 1. Brine ----------------------------Description of solution---------------------------- pH = 5.713 - pe = 14.962 Equilibrium with O2(g) - Specific Conductance (µS/cm, 25°C) = 242995 - Density (g/cm³) = 1.21629 - Volume (L) = 1.13700 - Viscosity (mPa s) = 1.95446 + pe = 14.957 Equilibrium with O2(g) + Specific Conductance (µS/cm, 25°C) = 243334 + Density (g/cm³) = 1.21644 + Volume (L) = 1.13686 + Viscosity (mPa s) = 1.95122 Activity of water = 0.785 - Ionic strength (mol/kgw) = 7.270e+00 + Ionic strength (mol/kgw) = 7.267e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.608e-03 + Total alkalinity (eq/kg) = 3.607e-03 Total CO2 (mol/kg) = 3.960e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.249e-13 + Electrical balance (eq) = -1.687e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 14 + Iterations = 11 Total H = 1.110160e+02 Total O = 5.553674e+01 @@ -111,86 +111,88 @@ Initial solution 1. Brine Species Molality Activity Molality Activity Gamma cm³/mol H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00 - OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33 + OH- 8.877e-09 4.101e-09 -8.052 -8.387 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 - H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) - H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0) - HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0) - AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0) + H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) + H3AsO4 8.666e-12 4.619e-11 -11.062 -10.335 0.727 (0) + HAsO4-2 8.529e-12 7.772e-09 -11.069 -8.109 2.960 (0) + AsO4-3 2.782e-21 1.269e-14 -20.556 -13.896 6.659 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.496 -143.769 0.727 35.46 + CH4 0.000e+00 0.000e+00 -144.460 -143.734 0.727 35.46 C(4) 3.960e-03 - MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 - CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05 - CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43 - HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32 - NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 - CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 - MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 - CO3-2 4.143e-08 4.635e-09 -7.383 -8.334 -0.951 10.19 - (CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87 + MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01 + CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08 + CO2 3.528e-04 1.064e-03 -3.453 -2.973 0.480 34.43 + HCO3- 3.317e-04 1.918e-04 -3.479 -3.717 -0.238 37.31 + NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73 + CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60 + MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 + CO3-2 4.152e-08 4.646e-09 -7.382 -8.333 -0.951 10.19 + (CO2)2 3.902e-09 2.080e-08 -8.409 -7.682 0.727 68.87 Ca 4.655e-01 - Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79 - CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05 - CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 - CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60 - CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 0.740 (0) - CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) + Ca+2 4.625e-01 7.095e-01 -0.335 -0.149 0.186 -13.79 + CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22 + CaHCO3+ 8.668e-04 5.250e-04 -3.062 -3.280 -0.218 10.08 + CaCO3 1.039e-06 5.537e-06 -5.983 -5.257 0.727 -14.60 + CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0) + CaOH+ 8.684e-09 4.771e-08 -8.061 -7.321 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 - HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0) + HCl 2.243e-09 2.778e-06 -8.649 -5.556 3.093 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 + H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61 Mg 1.609e-01 - Mg+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22 - MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01 - MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 - MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0) - MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 - Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 + Mg+2 1.583e-01 5.202e-01 -0.800 -0.284 0.517 -17.22 + MgHCO3+ 2.344e-03 1.168e-03 -2.630 -2.933 -0.303 6.01 + MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40 + Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94 + MgOH+ 1.223e-06 7.653e-07 -5.913 -6.116 -0.204 (0) + MgCO3 4.327e-07 2.306e-06 -6.364 -5.637 0.727 -17.09 Na 5.402e+00 - Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 - NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 - NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73 -O(0) 9.585e-05 - O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 + Na+ 5.400e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63 + NaHCO3 6.306e-05 1.791e-03 -4.200 -2.747 1.453 31.73 + Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96 +O(0) 9.591e-05 + O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27 - HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12 - S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) - (H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09 + H2S 0.000e+00 0.000e+00 -140.852 -140.126 0.727 36.27 + HS- 0.000e+00 0.000e+00 -141.019 -141.354 -0.335 23.12 + S-2 0.000e+00 0.000e+00 -147.546 -148.559 -1.013 (0) + (H2S)2 0.000e+00 0.000e+00 -282.256 -281.530 0.727 30.09 S(6) 4.725e-03 - NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 - CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50 - SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 - MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92 - Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97 - CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0) - HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16 + CaSO4 2.094e-03 4.409e-03 -2.679 -2.356 0.323 7.22 + NaSO4- 1.511e-03 4.196e-03 -2.821 -2.377 0.444 35.63 + SO4-2 8.970e-04 4.455e-05 -3.047 -4.351 -1.304 35.42 + MgSO4 2.136e-04 6.068e-03 -3.670 -2.217 1.453 -0.40 + Na2SO4 4.989e-06 2.194e-05 -5.302 -4.659 0.643 47.96 + Mg(SO4)2-2 2.355e-06 8.904e-07 -5.628 -6.050 -0.422 56.94 + CaHSO4+ 1.302e-08 7.155e-08 -7.885 -7.145 0.740 (0) + HSO4- 1.527e-09 8.387e-09 -8.816 -8.076 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.74 -5.01 -4.28 CaSO4 - Aragonite -0.14 -8.48 -8.34 CaCO3 + Anhydrite -0.19 -4.50 -4.31 CaSO4 + Aragonite -0.15 -8.48 -8.34 CaCO3 Calcite -0.00 -8.48 -8.48 CaCO3 - CH4(g) -140.97 -143.77 -2.80 CH4 - CO2(g) -1.51 -2.97 -1.47 CO2 + CH4(g) -140.93 -143.73 -2.80 CH4 + CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2 - Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O - Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O - H2(g) -41.40 -44.50 -3.10 H2 + Epsomite -3.63 -5.37 -1.74 MgSO4:7H2O + Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O + H2(g) -41.39 -44.49 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -139.68 -147.62 -7.94 H2S + H2S(g) -139.13 -147.07 -7.94 H2S Halite 0.08 1.65 1.57 NaCl - Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O - Kieserite -4.09 -5.26 -1.16 MgSO4:H2O - Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O + Hexahydrite -3.70 -5.27 -1.57 MgSO4:6H2O + Kieserite -3.58 -4.74 -1.16 MgSO4:H2O + Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 - Sulfur -104.21 -99.33 4.88 S - Thenardite -2.51 -2.81 -0.30 Na2SO4 + Sulfur -103.67 -98.79 4.88 S + Thenardite -2.94 -2.29 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -230,8 +232,8 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e-01 1.065e-01 6.536e-03 -Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 1.059e-01 5.898e-03 +Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -2.953e-03 -----------------------------Solution composition------------------------------ @@ -239,27 +241,27 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03 As 2.500e-08 2.500e-08 C 3.968e-03 3.968e-03 - Ca 4.622e-01 4.622e-01 + Ca 4.626e-01 4.626e-01 Cl 6.642e+00 6.642e+00 - Mg 1.642e-01 1.642e-01 + Mg 1.639e-01 1.639e-01 Na 5.402e+00 5.402e+00 S 4.725e-03 4.725e-03 ----------------------------Description of solution---------------------------- pH = 5.720 Charge balance - pe = 14.955 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 242932 - Density (g/cm³) = 1.21626 - Volume (L) = 1.13699 - Viscosity (mPa s) = 1.95495 + pe = 14.950 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 243276 + Density (g/cm³) = 1.21641 + Volume (L) = 1.13685 + Viscosity (mPa s) = 1.95167 Activity of water = 0.785 - Ionic strength (mol/kgw) = 7.270e+00 + Ionic strength (mol/kgw) = 7.267e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.625e-03 + Total alkalinity (eq/kg) = 3.623e-03 Total CO2 (mol/kg) = 3.968e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.117e-09 + Electrical balance (eq) = 2.017e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110160e+02 @@ -270,87 +272,89 @@ Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00 - OH- 9.023e-09 4.168e-09 -8.045 -8.380 -0.335 6.33 + H+ 2.710e-06 1.904e-06 -5.567 -5.720 -0.153 0.00 + OH- 9.029e-09 4.171e-09 -8.044 -8.380 -0.335 6.33 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07 As 2.500e-08 - H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0) - HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0) - H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0) - AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0) + H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0) + HAsO4-2 8.675e-12 7.905e-09 -11.062 -8.102 2.960 (0) + H3AsO4 8.520e-12 4.541e-11 -11.070 -10.343 0.727 (0) + AsO4-3 2.878e-21 1.313e-14 -20.541 -13.882 6.659 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -144.506 -143.780 0.727 35.46 + CH4 0.000e+00 0.000e+00 -144.470 -143.744 0.727 35.46 C(4) 3.968e-03 - MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 - CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05 - CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43 - HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32 - NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 - CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 - MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 - CO3-2 4.181e-08 4.678e-09 -7.379 -8.330 -0.951 10.19 - (CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87 -Ca 4.622e-01 - Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79 - CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05 - CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 - CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60 - CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 0.740 (0) - CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) + MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01 + CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08 + CO2 3.448e-04 1.040e-03 -3.462 -2.983 0.480 34.43 + HCO3- 3.297e-04 1.907e-04 -3.482 -3.720 -0.238 37.31 + NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73 + CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60 + MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 + CO3-2 4.198e-08 4.697e-09 -7.377 -8.328 -0.951 10.19 + (CO2)2 3.727e-09 1.986e-08 -8.429 -7.702 0.727 68.87 +Ca 4.626e-01 + Ca+2 4.596e-01 7.050e-01 -0.338 -0.152 0.186 -13.79 + CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22 + CaHCO3+ 8.562e-04 5.186e-04 -3.067 -3.285 -0.218 10.08 + CaCO3 1.044e-06 5.563e-06 -5.981 -5.255 0.727 -14.60 + CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0) + CaOH+ 8.776e-09 4.822e-08 -8.057 -7.317 0.740 (0) Cl 6.642e+00 Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27 - HCl 2.202e-09 2.734e-06 -8.657 -5.563 3.094 (0) + HCl 2.205e-09 2.731e-06 -8.657 -5.564 3.093 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61 -Mg 1.642e-01 - Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22 - MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01 - MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 - MgOH+ 1.271e-06 7.954e-07 -5.896 -6.099 -0.204 (0) - MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 - Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 + H2 0.000e+00 0.000e+00 -45.217 -44.490 0.727 28.61 +Mg 1.639e-01 + Mg+2 1.613e-01 5.298e-01 -0.792 -0.276 0.517 -17.22 + MgHCO3+ 2.373e-03 1.182e-03 -2.625 -2.927 -0.303 6.01 + MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40 + Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94 + MgOH+ 1.267e-06 7.927e-07 -5.897 -6.101 -0.204 (0) + MgCO3 4.455e-07 2.375e-06 -6.351 -5.624 0.727 -17.09 Na 5.402e+00 - Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52 - NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 - NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73 -O(0) 9.585e-05 - O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40 + Na+ 5.400e+00 1.072e+01 0.732 1.030 0.298 1.52 + NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63 + NaHCO3 6.268e-05 1.781e-03 -4.203 -2.749 1.453 31.73 + Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96 +O(0) 9.591e-05 + O2 4.796e-05 2.556e-04 -4.319 -3.592 0.727 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27 - HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12 - S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0) - (H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09 + H2S 0.000e+00 0.000e+00 -140.866 -140.140 0.727 36.27 + HS- 0.000e+00 0.000e+00 -141.026 -141.361 -0.335 23.12 + S-2 0.000e+00 0.000e+00 -147.545 -148.559 -1.013 (0) + (H2S)2 0.000e+00 0.000e+00 -282.284 -281.557 0.727 30.09 S(6) 4.725e-03 - NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76 - CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50 - SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83 - MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92 - Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97 - CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0) - HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16 + CaSO4 2.085e-03 4.390e-03 -2.681 -2.358 0.323 7.22 + NaSO4- 1.514e-03 4.204e-03 -2.820 -2.376 0.444 35.63 + SO4-2 8.987e-04 4.464e-05 -3.046 -4.350 -1.304 35.42 + MgSO4 2.180e-04 6.192e-03 -3.662 -2.208 1.453 -0.40 + Na2SO4 4.999e-06 2.198e-05 -5.301 -4.658 0.643 47.96 + Mg(SO4)2-2 2.408e-06 9.104e-07 -5.618 -6.041 -0.422 56.94 + CaHSO4+ 1.275e-08 7.003e-08 -7.895 -7.155 0.740 (0) + HSO4- 1.504e-09 8.262e-09 -8.823 -8.083 0.740 42.16 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.74 -5.02 -4.28 CaSO4 + Anhydrite -0.19 -4.50 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -140.98 -143.78 -2.80 CH4 - CO2(g) -1.52 -2.98 -1.47 CO2 + CH4(g) -140.94 -143.74 -2.80 CH4 + CO2(g) -1.51 -2.98 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 - Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O - Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O - H2(g) -41.40 -44.50 -3.10 H2 + Epsomite -3.63 -5.36 -1.74 MgSO4:7H2O + Gypsum -0.16 -4.71 -4.55 CaSO4:2H2O + H2(g) -41.39 -44.49 -3.10 H2 H2O(g) -1.61 -0.11 1.50 H2O - H2S(g) -139.70 -147.63 -7.94 H2S + H2S(g) -139.15 -147.08 -7.94 H2S Halite 0.08 1.65 1.57 NaCl - Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O - Kieserite -4.09 -5.25 -1.16 MgSO4:H2O - Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O + Hexahydrite -3.69 -5.26 -1.57 MgSO4:6H2O + Kieserite -3.57 -4.73 -1.16 MgSO4:H2O + Mirabilite -2.64 -3.34 -0.71 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -104.22 -99.34 4.88 S - Thenardite -2.51 -2.81 -0.30 Na2SO4 + Sulfur -103.68 -98.80 4.88 S + Thenardite -2.94 -2.29 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -383,9 +387,9 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - NaX 9.010e-01 9.010e-01 9.010e-01 0.298 - CaX2 4.053e-02 8.105e-02 8.105e-02 0.186 - MgX2 8.970e-03 1.794e-02 1.794e-02 0.517 + NaX 9.013e-01 9.013e-01 9.013e-01 0.298 + CaX2 4.039e-02 8.078e-02 8.078e-02 0.186 + MgX2 8.941e-03 1.788e-02 1.788e-02 0.517 ------------------------------------------------------ Beginning of initial surface-composition calculations. @@ -396,7 +400,7 @@ Surface 1. Diffuse Double Layer Surface-Complexation Model Surf - 5.630e-02 Surface charge, eq + 5.629e-02 Surface charge, eq 3.018e-01 sigma, C/m² 4.360e-02 psi, V -1.697e+00 -F*psi/RT @@ -411,11 +415,11 @@ Surf Species Moles Fraction Molality Molality SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226 - SurfOH 8.727e-03 0.125 8.727e-03 -2.059 - SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029 - SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150 - SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686 - SurfO- 2.938e-05 0.000 2.938e-05 -4.532 + SurfOH 8.733e-03 0.125 8.733e-03 -2.059 + SurfHAsO4- 9.358e-04 0.013 9.358e-04 -3.029 + SurfOHAsO4-3 7.091e-04 0.010 7.091e-04 -3.149 + SurfH2AsO4 2.059e-04 0.003 2.059e-04 -3.686 + SurfO- 2.942e-05 0.000 2.942e-05 -4.531 ------------------ End of simulation. @@ -462,18 +466,18 @@ Initial solution 0. 20 x precipitation ----------------------------Description of solution---------------------------- pH = 4.600 - pe = 16.022 Equilibrium with O2(g) + pe = 16.018 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 81 Density (g/cm³) = 0.99708 Volume (L) = 1.00298 - Viscosity (mPa s) = 0.89050 + Viscosity (mPa s) = 0.89049 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.036e-03 + Ionic strength (mol/kgw) = 1.041e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.630e-05 + Total alkalinity (eq/kg) = -2.631e-05 Total CO2 (mol/kg) = 1.096e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.978e-16 + Electrical balance (eq) = 1.884e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 @@ -488,78 +492,80 @@ Initial solution 0. 20 x precipitation OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46 + CH4 0.000e+00 0.000e+00 -145.518 -145.518 0.000 35.46 C(4) 1.096e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58 - CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64 - MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 - NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 + CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67 + MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48 + NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73 (CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87 - CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93 - CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 - MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 + CO3-2 4.107e-13 3.558e-13 -12.386 -12.449 -0.062 -3.93 + CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60 + MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Ca 1.916e-04 - Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14 - CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 - CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) - CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64 - CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0) - CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60 + Ca+2 1.872e-04 1.621e-04 -3.728 -3.790 -0.062 -18.14 + CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22 + CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0) + CaHCO3+ 1.235e-10 1.192e-10 -9.908 -9.924 -0.015 9.67 + CaOH+ 1.111e-12 1.071e-12 -11.954 -11.970 -0.016 (0) + CaCO3 9.689e-14 9.691e-14 -13.014 -13.014 0.000 -14.60 Cl 1.337e-04 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08 - HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0) + HCl 1.114e-09 1.116e-09 -8.953 -8.953 0.000 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61 + H2 0.000e+00 0.000e+00 -44.385 -44.385 0.000 28.61 Mg 3.580e-05 - Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82 - MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 - Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 - MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48 - MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0) - MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 + Mg+2 3.426e-05 2.970e-05 -4.465 -4.527 -0.062 -21.82 + MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40 + Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95 + MgHCO3+ 6.869e-11 6.624e-11 -10.163 -10.179 -0.016 5.48 + MgOH+ 4.448e-12 4.293e-12 -11.352 -11.367 -0.015 (0) + MgCO3 1.008e-14 1.009e-14 -13.996 -13.996 0.000 -17.09 Na 1.227e-04 - Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48 - NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 - NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73 + Na+ 1.225e-04 1.181e-04 -3.912 -3.928 -0.016 -1.48 + NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59 + NaHCO3 1.960e-11 1.961e-11 -10.708 -10.708 0.000 31.73 + Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96 O(0) 5.111e-04 O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27 - HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60 - S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0) - (H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09 + H2S 0.000e+00 0.000e+00 -137.253 -137.253 0.000 36.27 + HS- 0.000e+00 0.000e+00 -139.578 -139.594 -0.016 20.60 + S-2 0.000e+00 0.000e+00 -147.850 -147.912 -0.063 (0) + (H2S)2 0.000e+00 0.000e+00 -275.783 -275.783 0.000 30.09 S(6) 2.351e-04 - SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61 - CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50 - MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92 - HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28 - NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88 - Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49 - CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0) + SO4-2 2.283e-04 1.977e-04 -3.641 -3.704 -0.063 14.53 + CaSO4 4.471e-06 4.471e-06 -5.350 -5.350 0.000 7.22 + MgSO4 1.537e-06 1.538e-06 -5.813 -5.813 0.000 -0.40 + HSO4- 5.007e-07 4.828e-07 -6.300 -6.316 -0.016 40.28 + NaSO4- 2.127e-07 2.051e-07 -6.672 -6.688 -0.016 16.59 + Mg(SO4)2-2 1.153e-09 1.001e-09 -8.938 -8.999 -0.061 33.95 + CaHSO4+ 9.760e-10 9.411e-10 -9.011 -9.026 -0.016 (0) + Na2SO4 1.181e-14 1.181e-14 -13.928 -13.928 0.000 47.96 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -3.22 -7.50 -4.28 CaSO4 - Aragonite -7.91 -16.24 -8.34 CaCO3 + Anhydrite -3.18 -7.49 -4.31 CaSO4 + Aragonite -7.90 -16.24 -8.34 CaCO3 Calcite -7.76 -16.24 -8.48 CaCO3 - CH4(g) -142.75 -145.55 -2.80 CH4 + CH4(g) -142.72 -145.52 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 - Dolomite -16.13 -33.22 -17.08 CaMg(CO3)2 + Dolomite -16.13 -33.21 -17.08 CaMg(CO3)2 Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O - Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O - H2(g) -41.29 -44.39 -3.10 H2 + Gypsum -2.95 -7.49 -4.55 CaSO4:2H2O + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -136.30 -144.23 -7.94 H2S + H2S(g) -136.26 -144.19 -7.94 H2S Halite -9.39 -7.82 1.57 NaCl - Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O + Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O Kieserite -7.07 -8.23 -1.16 MgSO4:H2O - Mirabilite -10.32 -11.56 -1.24 Na2SO4:10H2O + Mirabilite -10.85 -11.56 -0.71 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 - Sulfur -100.93 -96.05 4.88 S - Thenardite -11.26 -11.56 -0.30 Na2SO4 + Sulfur -100.90 -96.02 4.88 S + Thenardite -12.21 -11.56 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -578,122 +584,124 @@ Using pure phase assemblage 0. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.032e-03 -Calcite 0.00 -8.48 -8.48 1.000e-01 9.974e-02 -2.569e-04 -Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03 +CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.031e-03 +Calcite 0.00 -8.48 -8.48 1.000e-01 9.975e-02 -2.516e-04 +Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.377e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.051e-03 7.051e-03 - Ca 1.824e-03 1.824e-03 + C 7.049e-03 7.049e-03 + Ca 1.821e-03 1.821e-03 Cl 1.337e-04 1.337e-04 - Mg 1.411e-03 1.411e-03 + Mg 1.413e-03 1.413e-03 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- - pH = 7.047 Charge balance - pe = 13.576 Adjusted to redox equilibrium + pH = 7.046 Charge balance + pe = 13.571 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 602 Density (g/cm³) = 0.99746 Volume (L) = 1.00305 - Viscosity (mPa s) = 0.89550 + Viscosity (mPa s) = 0.89566 Activity of water = 1.000 - Ionic strength (mol/kgw) = 9.649e-03 + Ionic strength (mol/kgw) = 9.663e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 5.989e-03 - Total CO2 (mol/kg) = 7.051e-03 + Total alkalinity (eq/kg) = 5.987e-03 + Total CO2 (mol/kg) = 7.049e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 2.051e-15 + Electrical balance (eq) = 1.893e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 - Total O = 5.552478e+01 + Total O = 5.552477e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04 - H+ 9.823e-08 8.983e-08 -7.008 -7.047 -0.039 0.00 + OH- 1.249e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04 + H+ 9.828e-08 8.987e-08 -7.008 -7.046 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 -C(4) 7.051e-03 - HCO3- 5.875e-03 5.326e-03 -2.231 -2.274 -0.043 24.65 + CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46 +C(4) 7.049e-03 + HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65 CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43 - MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 - CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69 + MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53 + CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CO3-2 4.119e-06 2.780e-06 -5.385 -5.556 -0.171 -3.67 + CO3-2 4.116e-06 2.778e-06 -5.386 -5.556 -0.171 -3.67 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 - NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 + NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73 (CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87 -Ca 1.824e-03 - Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93 - CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69 - CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 +Ca 1.821e-03 + Ca+2 1.768e-03 1.192e-03 -2.753 -2.924 -0.171 -17.93 + CaHCO3+ 2.696e-05 2.448e-05 -4.569 -4.611 -0.042 9.72 + CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22 CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CaOH+ 2.435e-09 2.200e-09 -8.613 -8.658 -0.044 (0) - CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) + CaOH+ 2.437e-09 2.201e-09 -8.613 -8.657 -0.044 (0) + CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0) Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 - HCl 3.698e-12 3.733e-12 -11.432 -11.428 0.004 (0) + HCl 3.699e-12 3.735e-12 -11.432 -11.428 0.004 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 -Mg 1.411e-03 - Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62 - MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53 - MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 + H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61 +Mg 1.413e-03 + Mg+2 1.320e-03 8.958e-04 -2.879 -3.048 -0.168 -21.62 + MgHCO3+ 6.180e-05 5.580e-05 -4.209 -4.253 -0.044 5.53 + MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40 MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09 - MgOH+ 3.979e-08 3.617e-08 -7.400 -7.442 -0.041 (0) - Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 + MgOH+ 3.981e-08 3.618e-08 -7.400 -7.441 -0.041 (0) + Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85 Na 1.227e-04 - Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 - NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73 - NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 + Na+ 1.220e-04 1.104e-04 -3.914 -3.957 -0.044 -1.38 + NaHCO3 5.096e-07 5.119e-07 -6.293 -6.291 0.002 31.73 + NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98 + Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96 O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 - H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27 - S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) - (H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09 + HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67 + H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27 + S-2 0.000e+00 0.000e+00 -147.943 -148.115 -0.173 (0) + (H2S)2 0.000e+00 0.000e+00 -285.976 -285.975 0.001 30.09 S(6) 2.351e-04 - SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 - MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92 - CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50 - NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 - Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69 - HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34 - CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0) + SO4-2 1.852e-04 1.243e-04 -3.732 -3.905 -0.173 14.68 + MgSO4 2.903e-05 2.916e-05 -4.537 -4.535 0.002 -0.40 + CaSO4 2.065e-05 2.068e-05 -4.685 -4.685 0.000 7.22 + NaSO4- 1.334e-07 1.206e-07 -6.875 -6.919 -0.044 16.98 + Mg(SO4)2-2 1.739e-08 1.194e-08 -7.760 -7.923 -0.163 37.85 + HSO4- 1.203e-09 1.086e-09 -8.920 -8.964 -0.044 40.34 + CaHSO4+ 1.724e-11 1.557e-11 -10.764 -10.808 -0.044 (0) + Na2SO4 6.478e-15 6.491e-15 -14.189 -14.188 0.001 47.96 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -2.56 -6.84 -4.28 CaSO4 + Anhydrite -2.51 -6.83 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -140.75 -143.56 -2.80 CH4 + CH4(g) -140.72 -143.52 -2.80 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 - Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O - Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O - H2(g) -41.29 -44.39 -3.10 H2 + Epsomite -5.22 -6.95 -1.74 MgSO4:7H2O + Gypsum -2.28 -6.83 -4.55 CaSO4:2H2O + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -141.40 -149.34 -7.94 H2S + H2S(g) -141.35 -149.29 -7.94 H2S Halite -9.45 -7.88 1.57 NaCl - Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O - Kieserite -5.80 -6.96 -1.16 MgSO4:H2O - Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O + Hexahydrite -5.39 -6.95 -1.57 MgSO4:6H2O + Kieserite -5.79 -6.95 -1.16 MgSO4:H2O + Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -106.03 -101.15 4.88 S - Thenardite -11.53 -11.83 -0.30 Na2SO4 + Sulfur -105.99 -101.11 4.88 S + Thenardite -12.47 -11.82 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -941,16 +949,16 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. Phase SI log IAP log K(T, P) Initial Final Delta Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 -Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 3.988e-07 +Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 4.124e-07 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Surf - 2.452e-03 Surface charge, eq - 1.314e-02 sigma, C/m² - 5.022e-02 psi, V + 2.454e-03 Surface charge, eq + 1.315e-02 sigma, C/m² + 5.023e-02 psi, V -1.955e+00 -F*psi/RT 1.416e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g @@ -962,12 +970,12 @@ Surf Mole Log Species Moles Fraction Molality Molality - SurfOH 5.085e-02 0.726 5.086e-02 -1.294 + SurfOH 5.085e-02 0.726 5.085e-02 -1.294 SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899 - SurfO- 4.692e-03 0.067 4.693e-03 -2.329 - SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738 - SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598 - SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694 + SurfO- 4.691e-03 0.067 4.691e-03 -2.329 + SurfOHAsO4-3 1.827e-03 0.026 1.827e-03 -2.738 + SurfHAsO4- 2.523e-06 0.000 2.523e-06 -5.598 + SurfH2AsO4 2.027e-08 0.000 2.027e-08 -7.693 -----------------------------Exchange composition------------------------------ @@ -976,37 +984,37 @@ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma - CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171 - MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168 - NaX 9.536e-04 9.536e-04 9.536e-04 -0.043 + CaX2 3.366e-01 6.733e-01 6.733e-01 -0.171 + MgX2 1.629e-01 3.258e-01 3.258e-01 -0.168 + NaX 9.540e-04 9.540e-04 9.540e-04 -0.043 -----------------------------Solution composition------------------------------ Elements Molality Moles - As 1.837e-10 1.837e-10 - C 7.050e-03 7.050e-03 - Ca 1.803e-03 1.803e-03 + As 1.838e-10 1.838e-10 + C 7.048e-03 7.048e-03 + Ca 1.799e-03 1.799e-03 Cl 1.337e-04 1.337e-04 - Mg 1.431e-03 1.431e-03 + Mg 1.434e-03 1.434e-03 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- pH = 7.046 Charge balance - pe = 13.576 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 602 + pe = 13.572 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 601 Density (g/cm³) = 0.99746 Volume (L) = 1.00305 - Viscosity (mPa s) = 0.89550 + Viscosity (mPa s) = 0.89566 Activity of water = 1.000 - Ionic strength (mol/kgw) = 9.645e-03 + Ionic strength (mol/kgw) = 9.659e-03 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 5.987e-03 - Total CO2 (mol/kg) = 7.050e-03 + Total alkalinity (eq/kg) = 5.985e-03 + Total CO2 (mol/kg) = 7.048e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 7.167e-09 + Electrical balance (eq) = 7.192e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 11 Total H = 1.110125e+02 @@ -1018,86 +1026,88 @@ X 1.000e+00 mol Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04 - H+ 9.833e-08 8.993e-08 -7.007 -7.046 -0.039 0.00 + H+ 9.838e-08 8.997e-08 -7.007 -7.046 -0.039 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -As 1.837e-10 - HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0) - H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0) - AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0) - H3AsO4 9.752e-16 9.773e-16 -15.011 -15.010 0.001 (0) +As 1.838e-10 + HAsO4-2 1.145e-10 7.627e-11 -9.941 -10.118 -0.177 (0) + H2AsO4- 6.927e-11 6.258e-11 -10.159 -10.204 -0.044 (0) + AsO4-3 6.694e-15 2.681e-15 -14.174 -14.572 -0.397 (0) + H3AsO4 9.762e-16 9.783e-16 -15.010 -15.010 0.001 (0) C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46 -C(4) 7.050e-03 - HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65 + CH4 0.000e+00 0.000e+00 -143.521 -143.520 0.001 35.46 +C(4) 7.048e-03 + HCO3- 5.871e-03 5.322e-03 -2.231 -2.274 -0.043 24.65 CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43 - MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 - CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69 - CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 - CO3-2 4.113e-06 2.776e-06 -5.386 -5.557 -0.171 -3.67 - MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 - NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 + MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53 + CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72 + CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60 + CO3-2 4.110e-06 2.774e-06 -5.386 -5.557 -0.171 -3.67 + MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09 + NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73 (CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87 -Ca 1.803e-03 - Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93 - CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69 - CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 - CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60 +Ca 1.799e-03 + Ca+2 1.747e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93 + CaHCO3+ 2.664e-05 2.418e-05 -4.575 -4.617 -0.042 9.72 + CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22 + CaCO3 5.478e-06 5.490e-06 -5.261 -5.260 0.001 -14.60 CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0) - CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) + CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -0.044 (0) Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14 - HCl 3.702e-12 3.737e-12 -11.432 -11.427 0.004 (0) + HCl 3.703e-12 3.739e-12 -11.431 -11.427 0.004 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61 -Mg 1.431e-03 - Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62 - MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53 - MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 - MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09 - MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0) - Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 + H2 0.000e+00 0.000e+00 -44.387 -44.386 0.001 28.61 +Mg 1.434e-03 + Mg+2 1.339e-03 9.091e-04 -2.873 -3.041 -0.168 -21.62 + MgHCO3+ 6.270e-05 5.660e-05 -4.203 -4.247 -0.044 5.53 + MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40 + MgCO3 2.401e-06 2.406e-06 -5.620 -5.619 0.001 -17.09 + MgOH+ 4.035e-08 3.668e-08 -7.394 -7.436 -0.041 (0) + Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85 Na 1.227e-04 - Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38 - NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73 - NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 + Na+ 1.221e-04 1.104e-04 -3.913 -3.957 -0.043 -1.38 + NaHCO3 5.095e-07 5.118e-07 -6.293 -6.291 0.002 31.73 + NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98 + Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96 O(0) 5.111e-04 O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67 - H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27 - S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0) - (H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09 + HS- 0.000e+00 0.000e+00 -142.199 -142.244 -0.045 20.67 + H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 36.27 + S-2 0.000e+00 0.000e+00 -147.943 -148.116 -0.173 (0) + (H2S)2 0.000e+00 0.000e+00 -285.975 -285.974 0.001 30.09 S(6) 2.351e-04 - SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83 - MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92 - CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50 - NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24 - Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68 - HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34 - CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0) + SO4-2 1.851e-04 1.243e-04 -3.733 -3.906 -0.173 14.68 + MgSO4 2.944e-05 2.957e-05 -4.531 -4.529 0.002 -0.40 + CaSO4 2.040e-05 2.042e-05 -4.690 -4.690 0.000 7.22 + NaSO4- 1.334e-07 1.205e-07 -6.875 -6.919 -0.044 16.98 + Mg(SO4)2-2 1.762e-08 1.210e-08 -7.754 -7.917 -0.163 37.85 + HSO4- 1.203e-09 1.087e-09 -8.920 -8.964 -0.044 40.34 + CaHSO4+ 1.704e-11 1.539e-11 -10.769 -10.813 -0.044 (0) + Na2SO4 6.477e-15 6.489e-15 -14.189 -14.188 0.001 47.96 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -2.57 -6.84 -4.28 CaSO4 + Anhydrite -2.52 -6.83 -4.31 CaSO4 Aragonite -0.15 -8.49 -8.34 CaCO3 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -140.75 -143.55 -2.80 CH4 + CH4(g) -140.72 -143.52 -2.80 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 - Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O - Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O - H2(g) -41.29 -44.39 -3.10 H2 + Epsomite -5.21 -6.95 -1.74 MgSO4:7H2O + Gypsum -2.29 -6.83 -4.55 CaSO4:2H2O + H2(g) -41.28 -44.39 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -141.40 -149.34 -7.94 H2S + H2S(g) -141.35 -149.29 -7.94 H2S Halite -9.45 -7.88 1.57 NaCl - Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O - Kieserite -5.80 -6.96 -1.16 MgSO4:H2O - Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O + Hexahydrite -5.38 -6.95 -1.57 MgSO4:6H2O + Kieserite -5.79 -6.95 -1.16 MgSO4:H2O + Mirabilite -11.11 -11.82 -0.71 Na2SO4:10H2O O2(g) -0.70 -3.59 -2.89 O2 - Sulfur -106.03 -101.15 4.88 S - Thenardite -11.53 -11.83 -0.30 Na2SO4 + Sulfur -105.99 -101.11 4.88 S + Thenardite -12.47 -11.82 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex14.sel b/phreeqc3-examples/ex14.sel index ee307064..e975e193 100644 --- a/phreeqc3-examples/ex14.sel +++ b/phreeqc3-examples/ex14.sel @@ -1,202 +1,202 @@ step m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs - 1 4.6224e-01 1.6417e-01 5.4020e+00 2.5000e-02 5.7200e+00 0.0000e+00 - 1 3.4012e-04 2.8376e-04 9.8893e-02 6.9061e-04 7.1604e+00 1.8502e+00 - 2 2.8798e-05 2.0914e-05 2.4017e-02 7.7563e-02 8.6169e+00 1.8501e+00 - 3 1.4730e-05 9.6045e-06 1.4376e-02 6.0687e-01 9.1600e+00 1.8495e+00 - 4 1.2797e-05 8.0657e-06 1.2262e-02 1.0664e+00 9.3111e+00 1.8485e+00 - 5 1.2388e-05 7.7402e-06 1.1473e-02 1.2555e+00 9.3547e+00 1.8472e+00 - 6 1.2412e-05 7.7568e-06 1.1090e-02 1.2842e+00 9.3600e+00 1.8459e+00 - 7 1.2606e-05 7.9080e-06 1.0866e-02 1.2413e+00 9.3499e+00 1.8447e+00 - 8 1.2879e-05 8.1219e-06 1.0710e-02 1.1714e+00 9.3334e+00 1.8435e+00 - 9 1.3195e-05 8.3693e-06 1.0588e-02 1.0944e+00 9.3143e+00 1.8424e+00 - 10 1.3537e-05 8.6376e-06 1.0483e-02 1.0181e+00 9.2942e+00 1.8414e+00 - 11 1.3899e-05 8.9215e-06 1.0388e-02 9.4559e-01 9.2738e+00 1.8405e+00 - 12 1.4278e-05 9.2189e-06 1.0300e-02 8.7770e-01 9.2533e+00 1.8396e+00 - 13 1.4674e-05 9.5292e-06 1.0218e-02 8.1456e-01 9.2330e+00 1.8388e+00 - 14 1.5086e-05 9.8526e-06 1.0139e-02 7.5594e-01 9.2127e+00 1.8380e+00 - 15 1.5516e-05 1.0190e-05 1.0065e-02 7.0154e-01 9.1925e+00 1.8373e+00 - 16 1.5964e-05 1.0541e-05 9.9941e-03 6.5104e-01 9.1725e+00 1.8367e+00 - 17 1.6431e-05 1.0908e-05 9.9263e-03 6.0413e-01 9.1525e+00 1.8361e+00 - 18 1.6919e-05 1.1291e-05 9.8615e-03 5.6054e-01 9.1325e+00 1.8355e+00 - 19 1.7429e-05 1.1691e-05 9.7994e-03 5.2000e-01 9.1127e+00 1.8350e+00 - 20 1.7963e-05 1.2109e-05 9.7399e-03 4.8229e-01 9.0928e+00 1.8345e+00 - 21 1.8521e-05 1.2547e-05 9.6827e-03 4.4720e-01 9.0729e+00 1.8340e+00 - 22 1.9106e-05 1.3006e-05 9.6278e-03 4.1452e-01 9.0531e+00 1.8336e+00 - 23 1.9719e-05 1.3487e-05 9.5749e-03 3.8410e-01 9.0332e+00 1.8332e+00 - 24 2.0362e-05 1.3991e-05 9.5240e-03 3.5576e-01 9.0133e+00 1.8329e+00 - 25 2.1037e-05 1.4521e-05 9.4749e-03 3.2937e-01 8.9934e+00 1.8326e+00 - 26 2.1746e-05 1.5077e-05 9.4275e-03 3.0479e-01 8.9733e+00 1.8323e+00 - 27 2.2492e-05 1.5662e-05 9.3817e-03 2.8190e-01 8.9533e+00 1.8320e+00 - 28 2.3276e-05 1.6277e-05 9.3374e-03 2.6057e-01 8.9331e+00 1.8317e+00 - 29 2.4102e-05 1.6925e-05 9.2944e-03 2.4072e-01 8.9128e+00 1.8315e+00 - 30 2.4972e-05 1.7607e-05 9.2528e-03 2.2224e-01 8.8925e+00 1.8313e+00 - 31 2.5890e-05 1.8327e-05 9.2123e-03 2.0503e-01 8.8720e+00 1.8310e+00 - 32 2.6858e-05 1.9087e-05 9.1730e-03 1.8903e-01 8.8514e+00 1.8309e+00 - 33 2.7881e-05 1.9889e-05 9.1347e-03 1.7414e-01 8.8307e+00 1.8307e+00 - 34 2.8963e-05 2.0738e-05 9.0973e-03 1.6030e-01 8.8098e+00 1.8305e+00 - 35 3.0107e-05 2.1635e-05 9.0608e-03 1.4744e-01 8.7887e+00 1.8304e+00 - 36 3.1318e-05 2.2585e-05 9.0251e-03 1.3549e-01 8.7675e+00 1.8302e+00 - 37 3.2602e-05 2.3592e-05 8.9902e-03 1.2440e-01 8.7461e+00 1.8301e+00 - 38 3.3964e-05 2.4659e-05 8.9558e-03 1.1412e-01 8.7246e+00 1.8300e+00 - 39 3.5409e-05 2.5793e-05 8.9221e-03 1.0458e-01 8.7028e+00 1.8299e+00 - 40 3.6945e-05 2.6997e-05 8.8888e-03 9.5744e-02 8.6808e+00 1.8298e+00 - 41 3.8578e-05 2.8278e-05 8.8559e-03 8.7564e-02 8.6586e+00 1.8297e+00 - 42 4.0316e-05 2.9641e-05 8.8234e-03 7.9998e-02 8.6362e+00 1.8296e+00 - 43 4.2168e-05 3.1093e-05 8.7911e-03 7.3004e-02 8.6136e+00 1.8296e+00 - 44 4.4143e-05 3.2641e-05 8.7589e-03 6.6546e-02 8.5907e+00 1.8295e+00 - 45 4.6251e-05 3.4294e-05 8.7268e-03 6.0588e-02 8.5675e+00 1.8294e+00 - 46 4.8503e-05 3.6060e-05 8.6947e-03 5.5097e-02 8.5441e+00 1.8294e+00 - 47 5.0912e-05 3.7949e-05 8.6625e-03 5.0041e-02 8.5204e+00 1.8293e+00 - 48 5.3491e-05 3.9971e-05 8.6300e-03 4.5392e-02 8.4964e+00 1.8293e+00 - 49 5.6256e-05 4.2138e-05 8.5972e-03 4.1120e-02 8.4721e+00 1.8292e+00 - 50 5.9221e-05 4.4462e-05 8.5640e-03 3.7201e-02 8.4475e+00 1.8292e+00 - 51 6.2406e-05 4.6958e-05 8.5301e-03 3.3609e-02 8.4226e+00 1.8292e+00 - 52 6.5830e-05 4.9642e-05 8.4956e-03 3.0322e-02 8.3973e+00 1.8291e+00 - 53 6.9514e-05 5.2529e-05 8.4602e-03 2.7317e-02 8.3718e+00 1.8291e+00 - 54 7.3485e-05 5.5640e-05 8.4238e-03 2.4574e-02 8.3459e+00 1.8291e+00 - 55 7.7766e-05 5.8996e-05 8.3863e-03 2.2075e-02 8.3196e+00 1.8291e+00 - 56 8.2389e-05 6.2618e-05 8.3474e-03 1.9801e-02 8.2930e+00 1.8290e+00 - 57 8.7386e-05 6.6532e-05 8.3070e-03 1.7734e-02 8.2660e+00 1.8290e+00 - 58 9.2793e-05 7.0768e-05 8.2648e-03 1.5859e-02 8.2386e+00 1.8290e+00 - 59 9.8649e-05 7.5354e-05 8.2207e-03 1.4162e-02 8.2109e+00 1.8290e+00 - 60 1.0500e-04 8.0327e-05 8.1743e-03 1.2627e-02 8.1828e+00 1.8290e+00 - 61 1.1189e-04 8.5723e-05 8.1255e-03 1.1242e-02 8.1543e+00 1.8290e+00 - 62 1.1938e-04 9.1584e-05 8.0738e-03 9.9950e-03 8.1254e+00 1.8290e+00 - 63 1.2751e-04 9.7956e-05 8.0191e-03 8.8736e-03 8.0962e+00 1.8290e+00 - 64 1.3637e-04 1.0489e-04 7.9610e-03 7.8674e-03 8.0666e+00 1.8289e+00 - 65 1.4602e-04 1.1244e-04 7.8991e-03 6.9663e-03 8.0366e+00 1.8289e+00 - 66 1.5653e-04 1.2066e-04 7.8330e-03 6.1611e-03 8.0062e+00 1.8289e+00 - 67 1.6799e-04 1.2963e-04 7.7623e-03 5.4429e-03 7.9756e+00 1.8289e+00 - 68 1.8049e-04 1.3940e-04 7.6865e-03 4.8037e-03 7.9446e+00 1.8289e+00 - 69 1.9413e-04 1.5007e-04 7.6053e-03 4.2361e-03 7.9133e+00 1.8289e+00 - 70 2.0902e-04 1.6170e-04 7.5180e-03 3.7330e-03 7.8817e+00 1.8289e+00 - 71 2.2526e-04 1.7439e-04 7.4242e-03 3.2880e-03 7.8499e+00 1.8289e+00 - 72 2.4297e-04 1.8823e-04 7.3235e-03 2.8954e-03 7.8180e+00 1.8289e+00 - 73 2.6228e-04 2.0331e-04 7.2151e-03 2.5496e-03 7.7859e+00 1.8289e+00 - 74 2.8331e-04 2.1973e-04 7.0987e-03 2.2456e-03 7.7537e+00 1.8289e+00 - 75 3.0619e-04 2.3759e-04 6.9737e-03 1.9790e-03 7.7214e+00 1.8289e+00 - 76 3.3104e-04 2.5698e-04 6.8397e-03 1.7456e-03 7.6893e+00 1.8289e+00 - 77 3.5798e-04 2.7798e-04 6.6963e-03 1.5416e-03 7.6572e+00 1.8289e+00 - 78 3.8711e-04 3.0069e-04 6.5431e-03 1.3636e-03 7.6254e+00 1.8289e+00 - 79 4.1854e-04 3.2518e-04 6.3799e-03 1.2085e-03 7.5938e+00 1.8289e+00 - 80 4.5223e-04 3.5158e-04 6.2066e-03 1.0736e-03 7.5627e+00 1.8289e+00 - 81 4.8765e-04 3.8060e-04 6.0223e-03 9.5591e-04 7.5319e+00 1.8289e+00 - 82 5.2542e-04 4.1158e-04 5.8285e-03 8.5381e-04 7.5017e+00 1.8289e+00 - 83 5.6547e-04 4.4448e-04 5.6253e-03 7.6535e-04 7.4722e+00 1.8289e+00 - 84 6.0773e-04 4.7922e-04 5.4134e-03 6.8877e-04 7.4435e+00 1.8289e+00 - 85 6.5205e-04 5.1570e-04 5.1935e-03 6.2251e-04 7.4157e+00 1.8289e+00 - 86 6.9826e-04 5.5377e-04 4.9668e-03 5.6518e-04 7.3888e+00 1.8289e+00 - 87 7.4613e-04 5.9324e-04 4.7345e-03 5.1559e-04 7.3631e+00 1.8289e+00 - 88 7.9538e-04 6.3387e-04 4.4979e-03 4.7268e-04 7.3385e+00 1.8289e+00 - 89 8.4568e-04 6.7540e-04 4.2586e-03 4.3553e-04 7.3150e+00 1.8289e+00 - 90 8.9670e-04 7.1753e-04 4.0183e-03 4.0336e-04 7.2928e+00 1.8289e+00 - 91 9.4805e-04 7.5995e-04 3.7788e-03 3.7548e-04 7.2719e+00 1.8289e+00 - 92 9.9935e-04 8.0234e-04 3.5416e-03 3.5130e-04 7.2522e+00 1.8289e+00 - 93 1.0502e-03 8.4437e-04 3.3084e-03 3.3030e-04 7.2338e+00 1.8289e+00 - 94 1.1003e-03 8.8573e-04 3.0808e-03 3.1206e-04 7.2167e+00 1.8289e+00 - 95 1.1492e-03 9.2613e-04 2.8602e-03 2.9619e-04 7.2008e+00 1.8289e+00 - 96 1.1966e-03 9.6531e-04 2.6478e-03 2.8237e-04 7.1861e+00 1.8289e+00 - 97 1.2423e-03 1.0030e-03 2.4445e-03 2.7032e-04 7.1726e+00 1.8289e+00 - 98 1.2860e-03 1.0391e-03 2.2513e-03 2.5980e-04 7.1602e+00 1.8289e+00 - 99 1.3276e-03 1.0734e-03 2.0686e-03 2.5061e-04 7.1488e+00 1.8289e+00 - 100 1.3669e-03 1.1058e-03 1.8968e-03 2.4257e-04 7.1384e+00 1.8289e+00 - 101 1.4039e-03 1.1362e-03 1.7362e-03 2.3553e-04 7.1290e+00 1.8289e+00 - 102 1.4385e-03 1.1646e-03 1.5868e-03 2.2936e-04 7.1204e+00 1.8289e+00 - 103 1.4707e-03 1.1910e-03 1.4483e-03 2.2395e-04 7.1126e+00 1.8289e+00 - 104 1.5005e-03 1.2155e-03 1.3205e-03 2.1920e-04 7.1056e+00 1.8289e+00 - 105 1.5280e-03 1.2380e-03 1.2031e-03 2.1502e-04 7.0993e+00 1.8289e+00 - 106 1.5533e-03 1.2586e-03 1.0956e-03 2.1134e-04 7.0936e+00 1.8289e+00 - 107 1.5765e-03 1.2775e-03 9.9741e-04 2.0810e-04 7.0885e+00 1.8289e+00 - 108 1.5977e-03 1.2947e-03 9.0805e-04 2.0525e-04 7.0839e+00 1.8289e+00 - 109 1.6170e-03 1.3104e-03 8.2693e-04 2.0274e-04 7.0797e+00 1.8289e+00 - 110 1.6345e-03 1.3245e-03 7.5347e-04 2.0052e-04 7.0760e+00 1.8289e+00 - 111 1.6505e-03 1.3373e-03 6.8709e-04 1.9857e-04 7.0727e+00 1.8289e+00 - 112 1.6648e-03 1.3488e-03 6.2722e-04 1.9684e-04 7.0698e+00 1.8289e+00 - 113 1.6779e-03 1.3592e-03 5.7333e-04 1.9531e-04 7.0671e+00 1.8289e+00 - 114 1.6896e-03 1.3685e-03 5.2489e-04 1.9396e-04 7.0648e+00 1.8289e+00 - 115 1.7002e-03 1.3768e-03 4.8141e-04 1.9277e-04 7.0627e+00 1.8289e+00 - 116 1.7097e-03 1.3843e-03 4.4244e-04 1.9172e-04 7.0608e+00 1.8289e+00 - 117 1.7182e-03 1.3909e-03 4.0755e-04 1.9079e-04 7.0591e+00 1.8289e+00 - 118 1.7259e-03 1.3968e-03 3.7634e-04 1.8996e-04 7.0577e+00 1.8289e+00 - 119 1.7328e-03 1.4021e-03 3.4845e-04 1.8923e-04 7.0563e+00 1.8289e+00 - 120 1.7390e-03 1.4068e-03 3.2355e-04 1.8859e-04 7.0552e+00 1.8289e+00 - 121 1.7445e-03 1.4109e-03 3.0134e-04 1.8802e-04 7.0541e+00 1.8289e+00 - 122 1.7495e-03 1.4146e-03 2.8153e-04 1.8751e-04 7.0532e+00 1.8289e+00 - 123 1.7540e-03 1.4179e-03 2.6388e-04 1.8706e-04 7.0524e+00 1.8289e+00 - 124 1.7580e-03 1.4207e-03 2.4816e-04 1.8667e-04 7.0516e+00 1.8289e+00 - 125 1.7616e-03 1.4233e-03 2.3417e-04 1.8632e-04 7.0510e+00 1.8289e+00 - 126 1.7648e-03 1.4255e-03 2.2171e-04 1.8600e-04 7.0504e+00 1.8289e+00 - 127 1.7677e-03 1.4274e-03 2.1064e-04 1.8573e-04 7.0499e+00 1.8289e+00 - 128 1.7703e-03 1.4292e-03 2.0079e-04 1.8549e-04 7.0494e+00 1.8289e+00 - 129 1.7727e-03 1.4307e-03 1.9203e-04 1.8527e-04 7.0490e+00 1.8289e+00 - 130 1.7748e-03 1.4320e-03 1.8425e-04 1.8508e-04 7.0487e+00 1.8289e+00 - 131 1.7767e-03 1.4331e-03 1.7733e-04 1.8491e-04 7.0484e+00 1.8289e+00 - 132 1.7784e-03 1.4341e-03 1.7119e-04 1.8476e-04 7.0481e+00 1.8289e+00 - 133 1.7799e-03 1.4349e-03 1.6574e-04 1.8463e-04 7.0478e+00 1.8289e+00 - 134 1.7813e-03 1.4357e-03 1.6089e-04 1.8451e-04 7.0476e+00 1.8289e+00 - 135 1.7826e-03 1.4363e-03 1.5659e-04 1.8441e-04 7.0474e+00 1.8289e+00 - 136 1.7838e-03 1.4368e-03 1.5277e-04 1.8432e-04 7.0473e+00 1.8289e+00 - 137 1.7848e-03 1.4373e-03 1.4938e-04 1.8424e-04 7.0471e+00 1.8289e+00 - 138 1.7858e-03 1.4376e-03 1.4637e-04 1.8417e-04 7.0470e+00 1.8289e+00 - 139 1.7866e-03 1.4379e-03 1.4370e-04 1.8411e-04 7.0468e+00 1.8289e+00 - 140 1.7874e-03 1.4382e-03 1.4133e-04 1.8405e-04 7.0467e+00 1.8289e+00 - 141 1.7882e-03 1.4384e-03 1.3922e-04 1.8400e-04 7.0467e+00 1.8289e+00 - 142 1.7888e-03 1.4385e-03 1.3736e-04 1.8396e-04 7.0466e+00 1.8289e+00 - 143 1.7895e-03 1.4386e-03 1.3570e-04 1.8392e-04 7.0465e+00 1.8289e+00 - 144 1.7900e-03 1.4387e-03 1.3423e-04 1.8389e-04 7.0464e+00 1.8289e+00 - 145 1.7906e-03 1.4388e-03 1.3293e-04 1.8386e-04 7.0464e+00 1.8289e+00 - 146 1.7911e-03 1.4388e-03 1.3177e-04 1.8383e-04 7.0463e+00 1.8289e+00 - 147 1.7915e-03 1.4388e-03 1.3075e-04 1.8381e-04 7.0463e+00 1.8289e+00 - 148 1.7920e-03 1.4387e-03 1.2983e-04 1.8379e-04 7.0462e+00 1.8289e+00 - 149 1.7924e-03 1.4387e-03 1.2903e-04 1.8377e-04 7.0462e+00 1.8289e+00 - 150 1.7928e-03 1.4386e-03 1.2831e-04 1.8376e-04 7.0462e+00 1.8289e+00 - 151 1.7931e-03 1.4385e-03 1.2768e-04 1.8375e-04 7.0462e+00 1.8289e+00 - 152 1.7935e-03 1.4384e-03 1.2711e-04 1.8373e-04 7.0461e+00 1.8289e+00 - 153 1.7938e-03 1.4383e-03 1.2661e-04 1.8372e-04 7.0461e+00 1.8289e+00 - 154 1.7941e-03 1.4382e-03 1.2617e-04 1.8372e-04 7.0461e+00 1.8289e+00 - 155 1.7944e-03 1.4381e-03 1.2578e-04 1.8371e-04 7.0461e+00 1.8289e+00 - 156 1.7947e-03 1.4380e-03 1.2543e-04 1.8370e-04 7.0461e+00 1.8289e+00 - 157 1.7950e-03 1.4378e-03 1.2512e-04 1.8370e-04 7.0461e+00 1.8289e+00 - 158 1.7953e-03 1.4377e-03 1.2484e-04 1.8369e-04 7.0461e+00 1.8289e+00 - 159 1.7955e-03 1.4376e-03 1.2460e-04 1.8369e-04 7.0461e+00 1.8289e+00 - 160 1.7958e-03 1.4374e-03 1.2438e-04 1.8369e-04 7.0460e+00 1.8289e+00 - 161 1.7960e-03 1.4372e-03 1.2419e-04 1.8369e-04 7.0460e+00 1.8289e+00 - 162 1.7963e-03 1.4371e-03 1.2402e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 163 1.7965e-03 1.4369e-03 1.2387e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 164 1.7967e-03 1.4368e-03 1.2374e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 165 1.7970e-03 1.4366e-03 1.2362e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 166 1.7972e-03 1.4364e-03 1.2351e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 167 1.7974e-03 1.4363e-03 1.2342e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 168 1.7976e-03 1.4361e-03 1.2334e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 169 1.7978e-03 1.4359e-03 1.2326e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 170 1.7980e-03 1.4358e-03 1.2320e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 171 1.7982e-03 1.4356e-03 1.2314e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 172 1.7984e-03 1.4354e-03 1.2309e-04 1.8368e-04 7.0460e+00 1.8289e+00 - 173 1.7986e-03 1.4353e-03 1.2304e-04 1.8369e-04 7.0460e+00 1.8289e+00 - 174 1.7988e-03 1.4351e-03 1.2300e-04 1.8369e-04 7.0460e+00 1.8289e+00 - 175 1.7990e-03 1.4349e-03 1.2297e-04 1.8369e-04 7.0460e+00 1.8289e+00 - 176 1.7992e-03 1.4348e-03 1.2294e-04 1.8369e-04 7.0460e+00 1.8289e+00 - 177 1.7993e-03 1.4346e-03 1.2291e-04 1.8369e-04 7.0460e+00 1.8289e+00 - 178 1.7995e-03 1.4344e-03 1.2288e-04 1.8369e-04 7.0460e+00 1.8289e+00 - 179 1.7997e-03 1.4343e-03 1.2286e-04 1.8369e-04 7.0460e+00 1.8289e+00 - 180 1.7999e-03 1.4341e-03 1.2284e-04 1.8370e-04 7.0461e+00 1.8289e+00 - 181 1.8001e-03 1.4339e-03 1.2282e-04 1.8370e-04 7.0461e+00 1.8289e+00 - 182 1.8002e-03 1.4338e-03 1.2281e-04 1.8370e-04 7.0461e+00 1.8289e+00 - 183 1.8004e-03 1.4336e-03 1.2279e-04 1.8370e-04 7.0461e+00 1.8289e+00 - 184 1.8006e-03 1.4335e-03 1.2278e-04 1.8370e-04 7.0461e+00 1.8289e+00 - 185 1.8008e-03 1.4333e-03 1.2277e-04 1.8371e-04 7.0461e+00 1.8289e+00 - 186 1.8009e-03 1.4331e-03 1.2276e-04 1.8371e-04 7.0461e+00 1.8289e+00 - 187 1.8011e-03 1.4330e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00 - 188 1.8013e-03 1.4328e-03 1.2275e-04 1.8371e-04 7.0461e+00 1.8289e+00 - 189 1.8014e-03 1.4327e-03 1.2274e-04 1.8371e-04 7.0461e+00 1.8289e+00 - 190 1.8016e-03 1.4325e-03 1.2273e-04 1.8371e-04 7.0461e+00 1.8289e+00 - 191 1.8018e-03 1.4324e-03 1.2273e-04 1.8372e-04 7.0461e+00 1.8289e+00 - 192 1.8019e-03 1.4322e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 - 193 1.8021e-03 1.4321e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 - 194 1.8022e-03 1.4319e-03 1.2272e-04 1.8372e-04 7.0461e+00 1.8289e+00 - 195 1.8024e-03 1.4318e-03 1.2271e-04 1.8372e-04 7.0461e+00 1.8289e+00 - 196 1.8025e-03 1.4316e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00 - 197 1.8027e-03 1.4315e-03 1.2271e-04 1.8373e-04 7.0461e+00 1.8289e+00 - 198 1.8028e-03 1.4313e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 - 199 1.8030e-03 1.4312e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 - 200 1.8032e-03 1.4310e-03 1.2270e-04 1.8373e-04 7.0461e+00 1.8289e+00 + 1 4.6256e-01 1.6385e-01 5.4020e+00 2.5000e-02 5.7204e+00 0.0000e+00 + 1 3.3952e-04 2.8361e-04 9.8901e-02 6.9283e-04 7.1612e+00 1.8508e+00 + 2 2.8743e-05 2.0924e-05 2.4018e-02 7.7786e-02 8.6174e+00 1.8507e+00 + 3 1.4707e-05 9.6112e-06 1.4378e-02 6.0780e-01 9.1603e+00 1.8501e+00 + 4 1.2777e-05 8.0708e-06 1.2262e-02 1.0679e+00 9.3114e+00 1.8491e+00 + 5 1.2370e-05 7.7447e-06 1.1473e-02 1.2573e+00 9.3550e+00 1.8478e+00 + 6 1.2393e-05 7.7613e-06 1.1090e-02 1.2861e+00 9.3603e+00 1.8465e+00 + 7 1.2586e-05 7.9125e-06 1.0865e-02 1.2432e+00 9.3502e+00 1.8453e+00 + 8 1.2858e-05 8.1266e-06 1.0710e-02 1.1733e+00 9.3338e+00 1.8441e+00 + 9 1.3173e-05 8.3742e-06 1.0588e-02 1.0961e+00 9.3147e+00 1.8430e+00 + 10 1.3514e-05 8.6428e-06 1.0483e-02 1.0197e+00 9.2945e+00 1.8420e+00 + 11 1.3875e-05 8.9269e-06 1.0388e-02 9.4708e-01 9.2741e+00 1.8410e+00 + 12 1.4253e-05 9.2246e-06 1.0300e-02 8.7909e-01 9.2537e+00 1.8402e+00 + 13 1.4647e-05 9.5351e-06 1.0217e-02 8.1586e-01 9.2333e+00 1.8393e+00 + 14 1.5058e-05 9.8588e-06 1.0139e-02 7.5715e-01 9.2130e+00 1.8386e+00 + 15 1.5486e-05 1.0196e-05 1.0064e-02 7.0268e-01 9.1929e+00 1.8379e+00 + 16 1.5933e-05 1.0548e-05 9.9931e-03 6.5211e-01 9.1728e+00 1.8372e+00 + 17 1.6399e-05 1.0915e-05 9.9253e-03 6.0514e-01 9.1528e+00 1.8366e+00 + 18 1.6885e-05 1.1298e-05 9.8605e-03 5.6148e-01 9.1329e+00 1.8361e+00 + 19 1.7394e-05 1.1698e-05 9.7984e-03 5.2089e-01 9.1130e+00 1.8355e+00 + 20 1.7925e-05 1.2117e-05 9.7388e-03 4.8313e-01 9.0931e+00 1.8351e+00 + 21 1.8482e-05 1.2555e-05 9.6816e-03 4.4798e-01 9.0733e+00 1.8346e+00 + 22 1.9064e-05 1.3014e-05 9.6267e-03 4.1527e-01 9.0534e+00 1.8342e+00 + 23 1.9675e-05 1.3496e-05 9.5738e-03 3.8480e-01 9.0336e+00 1.8338e+00 + 24 2.0316e-05 1.4000e-05 9.5229e-03 3.5643e-01 9.0137e+00 1.8335e+00 + 25 2.0988e-05 1.4530e-05 9.4738e-03 3.3000e-01 8.9937e+00 1.8331e+00 + 26 2.1695e-05 1.5086e-05 9.4263e-03 3.0538e-01 8.9737e+00 1.8328e+00 + 27 2.2438e-05 1.5671e-05 9.3805e-03 2.8245e-01 8.9536e+00 1.8325e+00 + 28 2.3219e-05 1.6287e-05 9.3362e-03 2.6110e-01 8.9335e+00 1.8323e+00 + 29 2.4042e-05 1.6935e-05 9.2932e-03 2.4122e-01 8.9132e+00 1.8320e+00 + 30 2.4909e-05 1.7617e-05 9.2515e-03 2.2270e-01 8.8929e+00 1.8318e+00 + 31 2.5823e-05 1.8337e-05 9.2111e-03 2.0548e-01 8.8724e+00 1.8316e+00 + 32 2.6788e-05 1.9097e-05 9.1717e-03 1.8944e-01 8.8518e+00 1.8314e+00 + 33 2.7806e-05 1.9900e-05 9.1334e-03 1.7453e-01 8.8311e+00 1.8312e+00 + 34 2.8884e-05 2.0748e-05 9.0961e-03 1.6067e-01 8.8102e+00 1.8311e+00 + 35 3.0023e-05 2.1645e-05 9.0596e-03 1.4779e-01 8.7892e+00 1.8309e+00 + 36 3.1229e-05 2.2595e-05 9.0239e-03 1.3582e-01 8.7680e+00 1.8308e+00 + 37 3.2508e-05 2.3602e-05 8.9890e-03 1.2471e-01 8.7466e+00 1.8307e+00 + 38 3.3864e-05 2.4669e-05 8.9546e-03 1.1441e-01 8.7251e+00 1.8306e+00 + 39 3.5303e-05 2.5803e-05 8.9209e-03 1.0485e-01 8.7033e+00 1.8305e+00 + 40 3.6832e-05 2.7006e-05 8.8876e-03 9.6002e-02 8.6813e+00 1.8304e+00 + 41 3.8458e-05 2.8287e-05 8.8547e-03 8.7806e-02 8.6592e+00 1.8303e+00 + 42 4.0188e-05 2.9649e-05 8.8222e-03 8.0224e-02 8.6368e+00 1.8302e+00 + 43 4.2032e-05 3.1101e-05 8.7899e-03 7.3217e-02 8.6141e+00 1.8301e+00 + 44 4.3998e-05 3.2648e-05 8.7578e-03 6.6745e-02 8.5912e+00 1.8300e+00 + 45 4.6096e-05 3.4300e-05 8.7257e-03 6.0774e-02 8.5681e+00 1.8300e+00 + 46 4.8338e-05 3.6065e-05 8.6936e-03 5.5271e-02 8.5447e+00 1.8299e+00 + 47 5.0735e-05 3.7952e-05 8.6614e-03 5.0203e-02 8.5210e+00 1.8299e+00 + 48 5.3302e-05 3.9973e-05 8.6290e-03 4.5543e-02 8.4970e+00 1.8298e+00 + 49 5.6053e-05 4.2138e-05 8.5962e-03 4.1261e-02 8.4727e+00 1.8298e+00 + 50 5.9004e-05 4.4460e-05 8.5630e-03 3.7331e-02 8.4482e+00 1.8298e+00 + 51 6.2172e-05 4.6954e-05 8.5292e-03 3.3730e-02 8.4233e+00 1.8297e+00 + 52 6.5579e-05 4.9635e-05 8.4948e-03 3.0434e-02 8.3981e+00 1.8297e+00 + 53 6.9245e-05 5.2519e-05 8.4594e-03 2.7421e-02 8.3725e+00 1.8297e+00 + 54 7.3194e-05 5.5626e-05 8.4231e-03 2.4671e-02 8.3466e+00 1.8296e+00 + 55 7.7453e-05 5.8977e-05 8.3857e-03 2.2164e-02 8.3204e+00 1.8296e+00 + 56 8.2051e-05 6.2594e-05 8.3469e-03 1.9883e-02 8.2938e+00 1.8296e+00 + 57 8.7021e-05 6.6503e-05 8.3065e-03 1.7809e-02 8.2668e+00 1.8296e+00 + 58 9.2398e-05 7.0732e-05 8.2644e-03 1.5929e-02 8.2395e+00 1.8296e+00 + 59 9.8221e-05 7.5312e-05 8.2204e-03 1.4225e-02 8.2118e+00 1.8296e+00 + 60 1.0453e-04 8.0276e-05 8.1742e-03 1.2685e-02 8.1837e+00 1.8295e+00 + 61 1.1139e-04 8.5662e-05 8.1255e-03 1.1295e-02 8.1552e+00 1.8295e+00 + 62 1.1883e-04 9.1512e-05 8.0740e-03 1.0043e-02 8.1264e+00 1.8295e+00 + 63 1.2692e-04 9.7871e-05 8.0194e-03 8.9176e-03 8.0972e+00 1.8295e+00 + 64 1.3572e-04 1.0479e-04 7.9615e-03 7.9074e-03 8.0676e+00 1.8295e+00 + 65 1.4531e-04 1.1232e-04 7.8998e-03 7.0025e-03 8.0376e+00 1.8295e+00 + 66 1.5576e-04 1.2053e-04 7.8339e-03 6.1938e-03 8.0073e+00 1.8295e+00 + 67 1.6715e-04 1.2947e-04 7.7634e-03 5.4724e-03 7.9767e+00 1.8295e+00 + 68 1.7957e-04 1.3923e-04 7.6880e-03 4.8303e-03 7.9457e+00 1.8295e+00 + 69 1.9312e-04 1.4987e-04 7.6070e-03 4.2599e-03 7.9145e+00 1.8295e+00 + 70 2.0791e-04 1.6148e-04 7.5201e-03 3.7544e-03 7.8829e+00 1.8295e+00 + 71 2.2405e-04 1.7414e-04 7.4267e-03 3.3072e-03 7.8512e+00 1.8295e+00 + 72 2.4165e-04 1.8794e-04 7.3263e-03 2.9125e-03 7.8192e+00 1.8295e+00 + 73 2.6084e-04 2.0298e-04 7.2184e-03 2.5648e-03 7.7871e+00 1.8295e+00 + 74 2.8173e-04 2.1936e-04 7.1025e-03 2.2592e-03 7.7550e+00 1.8295e+00 + 75 3.0447e-04 2.3717e-04 6.9780e-03 1.9910e-03 7.7227e+00 1.8295e+00 + 76 3.2916e-04 2.5651e-04 6.8445e-03 1.7562e-03 7.6906e+00 1.8295e+00 + 77 3.5593e-04 2.7746e-04 6.7016e-03 1.5510e-03 7.6586e+00 1.8295e+00 + 78 3.8489e-04 3.0012e-04 6.5490e-03 1.3719e-03 7.6267e+00 1.8295e+00 + 79 4.1612e-04 3.2455e-04 6.3865e-03 1.2158e-03 7.5952e+00 1.8295e+00 + 80 4.4921e-04 3.5135e-04 6.2131e-03 1.0797e-03 7.5639e+00 1.8294e+00 + 81 4.8440e-04 3.8036e-04 6.0296e-03 9.6124e-04 7.5331e+00 1.8294e+00 + 82 5.2193e-04 4.1133e-04 5.8365e-03 8.5849e-04 7.5029e+00 1.8294e+00 + 83 5.6173e-04 4.4421e-04 5.6339e-03 7.6947e-04 7.4733e+00 1.8294e+00 + 84 6.0373e-04 4.7895e-04 5.4226e-03 6.9239e-04 7.4446e+00 1.8294e+00 + 85 6.4779e-04 5.1543e-04 5.2033e-03 6.2570e-04 7.4168e+00 1.8294e+00 + 86 6.9375e-04 5.5350e-04 4.9771e-03 5.6799e-04 7.3899e+00 1.8294e+00 + 87 7.4137e-04 5.9299e-04 4.7452e-03 5.1806e-04 7.3642e+00 1.8294e+00 + 88 7.9038e-04 6.3365e-04 4.5090e-03 4.7486e-04 7.3395e+00 1.8294e+00 + 89 8.4047e-04 6.7522e-04 4.2701e-03 4.3745e-04 7.3160e+00 1.8294e+00 + 90 8.9128e-04 7.1741e-04 4.0300e-03 4.0506e-04 7.2938e+00 1.8294e+00 + 91 9.4245e-04 7.5991e-04 3.7906e-03 3.7698e-04 7.2728e+00 1.8294e+00 + 92 9.9360e-04 8.0239e-04 3.5534e-03 3.5262e-04 7.2531e+00 1.8294e+00 + 93 1.0443e-03 8.4453e-04 3.3202e-03 3.3148e-04 7.2346e+00 1.8294e+00 + 94 1.0943e-03 8.8602e-04 3.0925e-03 3.1310e-04 7.2174e+00 1.8294e+00 + 95 1.1431e-03 9.2656e-04 2.8716e-03 2.9711e-04 7.2015e+00 1.8294e+00 + 96 1.1905e-03 9.6588e-04 2.6589e-03 2.8319e-04 7.1867e+00 1.8294e+00 + 97 1.2361e-03 1.0038e-03 2.4553e-03 2.7106e-04 7.1731e+00 1.8294e+00 + 98 1.2799e-03 1.0400e-03 2.2616e-03 2.6046e-04 7.1606e+00 1.8294e+00 + 99 1.3214e-03 1.0745e-03 2.0784e-03 2.5120e-04 7.1492e+00 1.8294e+00 + 100 1.3608e-03 1.1070e-03 1.9062e-03 2.4311e-04 7.1388e+00 1.8294e+00 + 101 1.3978e-03 1.1376e-03 1.7450e-03 2.3602e-04 7.1293e+00 1.8294e+00 + 102 1.4324e-03 1.1662e-03 1.5950e-03 2.2980e-04 7.1207e+00 1.8294e+00 + 103 1.4647e-03 1.1928e-03 1.4560e-03 2.2435e-04 7.1129e+00 1.8294e+00 + 104 1.4945e-03 1.2174e-03 1.3277e-03 2.1956e-04 7.1058e+00 1.8294e+00 + 105 1.5221e-03 1.2400e-03 1.2098e-03 2.1535e-04 7.0994e+00 1.8294e+00 + 106 1.5475e-03 1.2608e-03 1.1017e-03 2.1164e-04 7.0937e+00 1.8294e+00 + 107 1.5708e-03 1.2798e-03 1.0030e-03 2.0838e-04 7.0886e+00 1.8294e+00 + 108 1.5920e-03 1.2972e-03 9.1322e-04 2.0551e-04 7.0839e+00 1.8294e+00 + 109 1.6114e-03 1.3129e-03 8.3166e-04 2.0298e-04 7.0798e+00 1.8294e+00 + 110 1.6290e-03 1.3272e-03 7.5778e-04 2.0074e-04 7.0760e+00 1.8294e+00 + 111 1.6450e-03 1.3400e-03 6.9101e-04 1.9877e-04 7.0727e+00 1.8294e+00 + 112 1.6594e-03 1.3517e-03 6.3079e-04 1.9703e-04 7.0697e+00 1.8294e+00 + 113 1.6725e-03 1.3621e-03 5.7656e-04 1.9549e-04 7.0671e+00 1.8294e+00 + 114 1.6843e-03 1.3715e-03 5.2782e-04 1.9413e-04 7.0647e+00 1.8294e+00 + 115 1.6949e-03 1.3799e-03 4.8406e-04 1.9293e-04 7.0626e+00 1.8294e+00 + 116 1.7045e-03 1.3874e-03 4.4483e-04 1.9187e-04 7.0607e+00 1.8294e+00 + 117 1.7131e-03 1.3941e-03 4.0970e-04 1.9093e-04 7.0590e+00 1.8294e+00 + 118 1.7208e-03 1.4000e-03 3.7828e-04 1.9010e-04 7.0575e+00 1.8294e+00 + 119 1.7277e-03 1.4054e-03 3.5020e-04 1.8937e-04 7.0562e+00 1.8294e+00 + 120 1.7340e-03 1.4101e-03 3.2512e-04 1.8872e-04 7.0550e+00 1.8294e+00 + 121 1.7396e-03 1.4143e-03 3.0275e-04 1.8814e-04 7.0540e+00 1.8294e+00 + 122 1.7446e-03 1.4180e-03 2.8280e-04 1.8763e-04 7.0530e+00 1.8294e+00 + 123 1.7491e-03 1.4212e-03 2.6502e-04 1.8718e-04 7.0522e+00 1.8294e+00 + 124 1.7531e-03 1.4241e-03 2.4918e-04 1.8678e-04 7.0515e+00 1.8294e+00 + 125 1.7567e-03 1.4267e-03 2.3508e-04 1.8643e-04 7.0508e+00 1.8294e+00 + 126 1.7600e-03 1.4289e-03 2.2253e-04 1.8611e-04 7.0502e+00 1.8294e+00 + 127 1.7629e-03 1.4309e-03 2.1137e-04 1.8584e-04 7.0497e+00 1.8294e+00 + 128 1.7656e-03 1.4326e-03 2.0144e-04 1.8559e-04 7.0493e+00 1.8294e+00 + 129 1.7679e-03 1.4341e-03 1.9262e-04 1.8537e-04 7.0489e+00 1.8294e+00 + 130 1.7700e-03 1.4354e-03 1.8477e-04 1.8518e-04 7.0485e+00 1.8294e+00 + 131 1.7720e-03 1.4366e-03 1.7780e-04 1.8501e-04 7.0482e+00 1.8294e+00 + 132 1.7737e-03 1.4376e-03 1.7161e-04 1.8486e-04 7.0479e+00 1.8294e+00 + 133 1.7753e-03 1.4384e-03 1.6611e-04 1.8473e-04 7.0477e+00 1.8294e+00 + 134 1.7767e-03 1.4391e-03 1.6123e-04 1.8461e-04 7.0474e+00 1.8294e+00 + 135 1.7780e-03 1.4398e-03 1.5689e-04 1.8451e-04 7.0472e+00 1.8294e+00 + 136 1.7791e-03 1.4403e-03 1.5304e-04 1.8441e-04 7.0471e+00 1.8294e+00 + 137 1.7802e-03 1.4407e-03 1.4962e-04 1.8433e-04 7.0469e+00 1.8294e+00 + 138 1.7812e-03 1.4411e-03 1.4658e-04 1.8426e-04 7.0468e+00 1.8294e+00 + 139 1.7821e-03 1.4414e-03 1.4389e-04 1.8420e-04 7.0467e+00 1.8294e+00 + 140 1.7829e-03 1.4416e-03 1.4150e-04 1.8414e-04 7.0466e+00 1.8294e+00 + 141 1.7836e-03 1.4418e-03 1.3938e-04 1.8409e-04 7.0465e+00 1.8294e+00 + 142 1.7843e-03 1.4420e-03 1.3749e-04 1.8405e-04 7.0464e+00 1.8294e+00 + 143 1.7849e-03 1.4421e-03 1.3582e-04 1.8401e-04 7.0463e+00 1.8294e+00 + 144 1.7855e-03 1.4421e-03 1.3434e-04 1.8398e-04 7.0462e+00 1.8294e+00 + 145 1.7861e-03 1.4422e-03 1.3302e-04 1.8395e-04 7.0462e+00 1.8294e+00 + 146 1.7866e-03 1.4422e-03 1.3186e-04 1.8392e-04 7.0461e+00 1.8294e+00 + 147 1.7871e-03 1.4422e-03 1.3082e-04 1.8390e-04 7.0461e+00 1.8294e+00 + 148 1.7875e-03 1.4421e-03 1.2990e-04 1.8388e-04 7.0461e+00 1.8294e+00 + 149 1.7879e-03 1.4421e-03 1.2909e-04 1.8386e-04 7.0460e+00 1.8294e+00 + 150 1.7883e-03 1.4420e-03 1.2837e-04 1.8385e-04 7.0460e+00 1.8294e+00 + 151 1.7887e-03 1.4419e-03 1.2772e-04 1.8384e-04 7.0460e+00 1.8294e+00 + 152 1.7891e-03 1.4418e-03 1.2716e-04 1.8382e-04 7.0459e+00 1.8294e+00 + 153 1.7894e-03 1.4417e-03 1.2665e-04 1.8381e-04 7.0459e+00 1.8294e+00 + 154 1.7897e-03 1.4416e-03 1.2620e-04 1.8381e-04 7.0459e+00 1.8294e+00 + 155 1.7901e-03 1.4415e-03 1.2581e-04 1.8380e-04 7.0459e+00 1.8294e+00 + 156 1.7904e-03 1.4413e-03 1.2545e-04 1.8379e-04 7.0459e+00 1.8294e+00 + 157 1.7906e-03 1.4412e-03 1.2514e-04 1.8379e-04 7.0459e+00 1.8294e+00 + 158 1.7909e-03 1.4410e-03 1.2486e-04 1.8378e-04 7.0459e+00 1.8294e+00 + 159 1.7912e-03 1.4409e-03 1.2462e-04 1.8378e-04 7.0459e+00 1.8294e+00 + 160 1.7915e-03 1.4407e-03 1.2440e-04 1.8378e-04 7.0459e+00 1.8294e+00 + 161 1.7917e-03 1.4405e-03 1.2421e-04 1.8378e-04 7.0458e+00 1.8294e+00 + 162 1.7920e-03 1.4404e-03 1.2404e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 163 1.7922e-03 1.4402e-03 1.2388e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 164 1.7924e-03 1.4400e-03 1.2375e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 165 1.7927e-03 1.4399e-03 1.2363e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 166 1.7929e-03 1.4397e-03 1.2352e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 167 1.7931e-03 1.4395e-03 1.2343e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 168 1.7933e-03 1.4394e-03 1.2334e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 169 1.7935e-03 1.4392e-03 1.2327e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 170 1.7938e-03 1.4390e-03 1.2320e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 171 1.7940e-03 1.4388e-03 1.2315e-04 1.8377e-04 7.0458e+00 1.8294e+00 + 172 1.7942e-03 1.4387e-03 1.2309e-04 1.8378e-04 7.0458e+00 1.8294e+00 + 173 1.7944e-03 1.4385e-03 1.2305e-04 1.8378e-04 7.0458e+00 1.8294e+00 + 174 1.7946e-03 1.4383e-03 1.2301e-04 1.8378e-04 7.0458e+00 1.8294e+00 + 175 1.7948e-03 1.4381e-03 1.2297e-04 1.8378e-04 7.0458e+00 1.8294e+00 + 176 1.7950e-03 1.4380e-03 1.2294e-04 1.8378e-04 7.0458e+00 1.8294e+00 + 177 1.7952e-03 1.4378e-03 1.2291e-04 1.8378e-04 7.0458e+00 1.8294e+00 + 178 1.7953e-03 1.4376e-03 1.2289e-04 1.8378e-04 7.0459e+00 1.8294e+00 + 179 1.7955e-03 1.4374e-03 1.2286e-04 1.8379e-04 7.0459e+00 1.8294e+00 + 180 1.7957e-03 1.4373e-03 1.2284e-04 1.8379e-04 7.0459e+00 1.8294e+00 + 181 1.7959e-03 1.4371e-03 1.2283e-04 1.8379e-04 7.0459e+00 1.8294e+00 + 182 1.7961e-03 1.4369e-03 1.2281e-04 1.8379e-04 7.0459e+00 1.8294e+00 + 183 1.7963e-03 1.4368e-03 1.2280e-04 1.8379e-04 7.0459e+00 1.8294e+00 + 184 1.7964e-03 1.4366e-03 1.2278e-04 1.8380e-04 7.0459e+00 1.8294e+00 + 185 1.7966e-03 1.4364e-03 1.2277e-04 1.8380e-04 7.0459e+00 1.8294e+00 + 186 1.7968e-03 1.4363e-03 1.2276e-04 1.8380e-04 7.0459e+00 1.8294e+00 + 187 1.7970e-03 1.4361e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00 + 188 1.7971e-03 1.4359e-03 1.2275e-04 1.8380e-04 7.0459e+00 1.8294e+00 + 189 1.7973e-03 1.4358e-03 1.2274e-04 1.8380e-04 7.0459e+00 1.8294e+00 + 190 1.7975e-03 1.4356e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00 + 191 1.7977e-03 1.4354e-03 1.2273e-04 1.8381e-04 7.0459e+00 1.8294e+00 + 192 1.7978e-03 1.4353e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00 + 193 1.7980e-03 1.4351e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00 + 194 1.7982e-03 1.4350e-03 1.2272e-04 1.8381e-04 7.0459e+00 1.8294e+00 + 195 1.7983e-03 1.4348e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00 + 196 1.7985e-03 1.4347e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00 + 197 1.7986e-03 1.4345e-03 1.2271e-04 1.8382e-04 7.0459e+00 1.8294e+00 + 198 1.7988e-03 1.4343e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00 + 199 1.7990e-03 1.4342e-03 1.2270e-04 1.8382e-04 7.0459e+00 1.8294e+00 + 200 1.7991e-03 1.4340e-03 1.2270e-04 1.8383e-04 7.0459e+00 1.8294e+00 diff --git a/phreeqc3-examples/ex15 b/phreeqc3-examples/ex15 index c6b73165..61a92d25 100644 --- a/phreeqc3-examples/ex15 +++ b/phreeqc3-examples/ex15 @@ -135,12 +135,12 @@ USER_GRAPH 2 Example 15 -end -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution -cells 10 - -lengths 1 + -lengths 10*1 -shifts 20 -time_step 3600 -flow_direction forward -boundary_conditions flux flux - -dispersivities .05 + -dispersivities 10*.05 -correct_disp true -diffusion_coefficient 0.0 -punch_cells 10 @@ -183,13 +183,13 @@ USER_GRAPH 2 -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution -cells 20 - -lengths 0.5 + -lengths 20*0.5 -shifts 40 -initial_time 0 -time_step 1800 -flow_direction forward -boundary_conditions flux flux - -dispersivities .05 + -dispersivities 20*.05 -correct_disp true -diffusion_coefficient 0.0 -punch_cells 20 diff --git a/phreeqc3-examples/ex15.out b/phreeqc3-examples/ex15.out index 9a9a3664..ee723fbf 100644 --- a/phreeqc3-examples/ex15.out +++ b/phreeqc3-examples/ex15.out @@ -141,12 +141,12 @@ Reading input data for simulation 1. -end -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution cells 10 - lengths 1 + lengths 10*1 shifts 20 time_step 3600 flow_direction forward boundary_conditions flux flux - dispersivities .05 + dispersivities 10*.05 correct_disp true diffusion_coefficient 0.0 punch_cells 10 @@ -154,21 +154,17 @@ Reading input data for simulation 1. print_cells 10 print_frequency 5 COPY solution 101 0 # initial column solution becomes influent -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. END -WARNING: -Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns... +Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns... TRANSPORT Last 55 hours with background infilling solution shifts 55 COPY cell 100 0 # for the 20 cell model... COPY cell 101 1-20 END -WARNING: -Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... +Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... USER_PUNCH start @@ -198,13 +194,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution cells 20 - lengths 0.5 + lengths 20*0.5 shifts 40 initial_time 0 time_step 1800 flow_direction forward boundary_conditions flux flux - dispersivities .05 + dispersivities 20*.05 correct_disp true diffusion_coefficient 0.0 punch_cells 20 @@ -212,19 +208,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... print_cells 20 print_frequency 10 COPY cell 101 0 -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. END WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. -WARNING: -Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns... +Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns... TRANSPORT Last 55 hours with background infilling solution shifts 110 END -WARNING: + Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns... - diff --git a/phreeqc3-examples/ex15.sel b/phreeqc3-examples/ex15.sel index 5e9063e5..45a612bb 100644 --- a/phreeqc3-examples/ex15.sel +++ b/phreeqc3-examples/ex15.sel @@ -4,7 +4,7 @@ 1 transp 10 9.5 7200 2 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.5000e+00 0.0000e+00 0.0000e+00 1.3544e-04 1 transp 10 9.5 10800 3 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.5000e+00 0.0000e+00 0.0000e+00 1.3515e-04 1 transp 10 9.5 14400 4 6 14.3937 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 4.5000e+00 0.0000e+00 0.0000e+00 1.3487e-04 - 1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8356e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 + 1 transp 10 9.5 18000 5 6 14.3937 4.1637e-17 4.8355e-19 8.3076e-13 2.3172e-14 5.5000e+00 6.1781e-18 1.4377e-22 1.3459e-04 1 transp 10 9.5 21600 6 6.00019 14.3935 5.3587e-15 7.6672e-15 1.0687e-10 2.8548e-12 6.5000e+00 1.0994e-15 2.6066e-18 1.3431e-04 1 transp 10 9.5 25200 7 6.00441 14.3893 1.1039e-13 3.4338e-12 2.1803e-09 6.2065e-11 7.5000e+00 2.2731e-14 9.7754e-16 1.3406e-04 1 transp 10 9.5 28800 8 6.03587 14.3576 8.7248e-13 1.8088e-10 1.6028e-08 4.1366e-10 8.5000e+00 1.5703e-13 4.8045e-14 1.3399e-04 diff --git a/phreeqc3-examples/ex15a b/phreeqc3-examples/ex15a index aa49f946..05baccd3 100644 --- a/phreeqc3-examples/ex15a +++ b/phreeqc3-examples/ex15a @@ -118,12 +118,12 @@ USER_GRAPH Example 15A -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution -cells 10 - -lengths 1 + -lengths 10*1 -shifts 20 -time_step 3600 -flow_direction forward -boundary_conditions flux flux - -dispersivities .05 + -dispersivities 10*.05 -correct_disp true -diffusion_coefficient 0.0 -punch_cells 10 @@ -156,13 +156,13 @@ USER_GRAPH -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution -cells 20 - -lengths 0.5 + -lengths 20*0.5 -shifts 40 -initial_time 0 -time_step 1800 -flow_direction forward -boundary_conditions flux flux - -dispersivities .05 + -dispersivities 20*.05 -correct_disp true -diffusion_coefficient 0.0 -punch_cells 20 diff --git a/phreeqc3-examples/ex15a.out b/phreeqc3-examples/ex15a.out index 0c18f49f..747e04f0 100644 --- a/phreeqc3-examples/ex15a.out +++ b/phreeqc3-examples/ex15a.out @@ -127,12 +127,12 @@ Reading input data for simulation 1. -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution cells 10 - lengths 1 + lengths 10*1 shifts 20 time_step 3600 flow_direction forward boundary_conditions flux flux - dispersivities .05 + dispersivities 10*.05 correct_disp true diffusion_coefficient 0.0 punch_cells 10 @@ -140,21 +140,17 @@ Reading input data for simulation 1. print_cells 10 print_frequency 5 COPY solution 101 0 # initial column solution becomes influent -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. END -WARNING: -Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns... +Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns... TRANSPORT Last 55 hours with background infilling solution shifts 55 COPY cell 100 0 # for the 20 cell model... COPY cell 101 1-20 END -WARNING: -Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... +Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... USER_PUNCH start @@ -175,13 +171,13 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution cells 20 - lengths 0.5 + lengths 20*0.5 shifts 40 initial_time 0 time_step 1800 flow_direction forward boundary_conditions flux flux - dispersivities .05 + dispersivities 20*.05 correct_disp true diffusion_coefficient 0.0 punch_cells 20 @@ -189,19 +185,15 @@ Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... print_cells 20 print_frequency 10 COPY cell 101 0 -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. END WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. -WARNING: -Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns... +Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns... TRANSPORT Last 55 hours with background infilling solution shifts 110 END -WARNING: + Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns... - diff --git a/phreeqc3-examples/ex15b b/phreeqc3-examples/ex15b index 219074e7..e836b898 100644 --- a/phreeqc3-examples/ex15b +++ b/phreeqc3-examples/ex15b @@ -103,12 +103,12 @@ USER_PUNCH -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution -cells 10 - -lengths 1 + -lengths 10*1 -shifts 20 -time_step 3600 -flow_direction forward -boundary_conditions flux flux - -dispersivities .05 + -dispersivities 10*.05 -correct_disp true -diffusion_coefficient 0.0 -punch_cells 10 @@ -147,13 +147,13 @@ USER_PUNCH -end TRANSPORT First 20 hours have NTA and cobalt in infilling solution -cells 20 - -lengths 0.5 + -lengths 20*0.5 -shifts 40 -initial_time 0 -time_step 1800 -flow_direction forward -boundary_conditions flux flux - -dispersivities .05 + -dispersivities 20*.05 -correct_disp true -diffusion_coefficient 0.0 -punch_cells 20 diff --git a/phreeqc3-examples/ex15b.out b/phreeqc3-examples/ex15b.out index 3b5dcddd..e7fde239 100644 --- a/phreeqc3-examples/ex15b.out +++ b/phreeqc3-examples/ex15b.out @@ -111,12 +111,12 @@ Reading input data for simulation 1. end TRANSPORT First 20 hours have NTA and cobalt in infilling solution cells 10 - lengths 1 + lengths 10*1 shifts 20 time_step 3600 flow_direction forward boundary_conditions flux flux - dispersivities .05 + dispersivities 10*.05 correct_disp true diffusion_coefficient 0.0 punch_cells 10 @@ -125,8 +125,6 @@ Reading input data for simulation 1. print_frequency 5 warnings false USER_GRAPH Example 15B -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 10. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. -headings 10_cells: Co+2 CoNTA- Biomass -chart_title "Example 15, Sorbed Species" -axis_titles "Time / hours" "nmol / kgw" "Biomass / (mg/L)" @@ -143,11 +141,17 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. -end COPY solution 101 0 END + +Calculating transport: 10 (mobile) cells, 20 shifts, 1 mixruns... + TRANSPORT Last 55 hours with background infilling solution shifts 55 COPY cell 100 0 COPY cell 101 1-20 END + +Calculating transport: 10 (mobile) cells, 55 shifts, 1 mixruns... + USER_PUNCH start 10 punch TOTAL_TIME/3600 + 3600/4/3600 @@ -157,13 +161,13 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. end TRANSPORT First 20 hours have NTA and cobalt in infilling solution cells 20 - lengths 0.5 + lengths 20*0.5 shifts 40 initial_time 0 time_step 1800 flow_direction forward boundary_conditions flux flux - dispersivities .05 + dispersivities 20*.05 correct_disp true diffusion_coefficient 0.0 punch_cells 20 @@ -171,8 +175,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10. print_cells 20 print_frequency 10 USER_GRAPH -WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. -WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -headings 20_cells: Co+2 CoNTA- Biomass -start 10 x = TOTAL_TIME/3600 + 3600/4/3600 @@ -183,6 +185,12 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. -end COPY cell 101 0 END + +Calculating transport: 20 (mobile) cells, 40 shifts, 1 mixruns... + TRANSPORT Last 55 hours with background infilling solution shifts 110 END + +Calculating transport: 20 (mobile) cells, 110 shifts, 1 mixruns... + diff --git a/phreeqc3-examples/ex16.out b/phreeqc3-examples/ex16.out index be43be0f..e7005a14 100644 --- a/phreeqc3-examples/ex16.out +++ b/phreeqc3-examples/ex16.out @@ -85,7 +85,7 @@ Initial solution 1. Volume (L) = 1.00300 Viscosity (mPa s) = 0.89070 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.855e-04 + Ionic strength (mol/kgw) = 4.856e-04 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 7.828e-04 Total CO2 (mol/kg) = 7.828e-04 @@ -108,20 +108,20 @@ C(4) 7.828e-04 CO2 4.542e-04 4.543e-04 -3.343 -3.343 0.000 34.43 HCO3- 3.283e-04 3.202e-04 -3.484 -3.495 -0.011 24.57 MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47 - CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 122.63 - NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73 + CaHCO3+ 8.919e-08 8.700e-08 -7.050 -7.060 -0.011 9.66 + NaHCO3 3.643e-08 3.644e-08 -7.439 -7.438 0.000 31.73 CO3-2 2.629e-08 2.380e-08 -7.580 -7.623 -0.043 -3.97 KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03 (CO2)2 3.787e-09 3.788e-09 -8.422 -8.422 0.000 68.87 - CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60 + CaCO3 2.816e-09 2.816e-09 -8.550 -8.550 0.000 -14.60 MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09 Ca 7.800e-05 - Ca+2 7.780e-05 7.042e-05 -4.109 -4.152 -0.043 -18.17 - CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 - CaHCO3+ 8.916e-08 8.698e-08 -7.050 -7.061 -0.011 122.63 - CaCO3 2.815e-09 2.815e-09 -8.550 -8.550 0.000 -14.60 - CaOH+ 1.899e-11 1.852e-11 -10.721 -10.732 -0.011 (0) - CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0) + Ca+2 7.782e-05 7.044e-05 -4.109 -4.152 -0.043 -18.17 + CaHCO3+ 8.919e-08 8.700e-08 -7.050 -7.060 -0.011 9.66 + CaSO4 8.745e-08 8.746e-08 -7.058 -7.058 0.000 7.22 + CaCO3 2.816e-09 2.816e-09 -8.550 -8.550 0.000 -14.60 + CaOH+ 1.900e-11 1.853e-11 -10.721 -10.732 -0.011 (0) + CaHSO4+ 4.742e-13 4.624e-13 -12.324 -12.335 -0.011 (0) Cl 1.400e-05 Cl- 1.400e-05 1.365e-05 -4.854 -4.865 -0.011 18.07 HCl 2.966e-12 2.967e-12 -11.528 -11.528 0.000 (0) @@ -130,29 +130,31 @@ H(0) 5.636e-24 K 2.800e-05 K+ 2.799e-05 2.730e-05 -4.553 -4.564 -0.011 9.00 KHCO3 3.904e-09 3.904e-09 -8.408 -8.408 0.000 41.03 - KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 + KSO4- 3.790e-09 3.697e-09 -8.421 -8.432 -0.011 17.92 Mg 2.900e-05 Mg+2 2.884e-05 2.611e-05 -4.540 -4.583 -0.043 -21.86 MgHCO3+ 1.003e-07 9.784e-08 -6.999 -7.009 -0.011 5.47 - MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92 + MgSO4 6.085e-08 6.086e-08 -7.216 -7.216 0.000 -0.40 MgCO3 5.930e-10 5.931e-10 -9.227 -9.227 0.000 -17.09 MgOH+ 1.540e-10 1.503e-10 -9.812 -9.823 -0.011 (0) - Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 + Mg(SO4)2-2 1.969e-12 1.784e-12 -11.706 -11.749 -0.043 32.82 Na 1.340e-04 - Na+ 1.339e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49 - NaHCO3 3.643e-08 3.643e-08 -7.439 -7.438 0.000 31.73 - NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 + Na+ 1.340e-04 1.306e-04 -3.873 -3.884 -0.011 -1.49 + NaHCO3 3.643e-08 3.644e-08 -7.439 -7.438 0.000 31.73 + NaSO4- 1.048e-08 1.022e-08 -7.980 -7.991 -0.011 16.53 + Na2SO4 6.507e-16 6.508e-16 -15.187 -15.187 0.000 47.96 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.280 -45.280 0.000 30.40 + O2 0.000e+00 0.000e+00 -45.263 -45.263 0.000 30.40 S(6) 1.000e-05 - SO4-2 9.805e-06 8.872e-06 -5.009 -5.052 -0.043 15.25 - CaSO4 1.111e-07 1.111e-07 -6.954 -6.954 0.000 7.50 - MgSO4 6.065e-08 6.066e-08 -7.217 -7.217 0.000 -7.92 - NaSO4- 1.934e-08 1.887e-08 -7.713 -7.724 -0.011 -22.22 - KSO4- 3.777e-09 3.685e-09 -8.423 -8.434 -0.011 14.13 - HSO4- 5.581e-10 5.443e-10 -9.253 -9.264 -0.011 40.27 - Mg(SO4)2-2 1.956e-12 1.773e-12 -11.709 -11.751 -0.043 -8.04 - CaHSO4+ 4.725e-13 4.608e-13 -12.326 -12.337 -0.011 (0) + SO4-2 9.837e-06 8.902e-06 -5.007 -5.051 -0.043 14.51 + CaSO4 8.745e-08 8.746e-08 -7.058 -7.058 0.000 7.22 + MgSO4 6.085e-08 6.086e-08 -7.216 -7.216 0.000 -0.40 + NaSO4- 1.048e-08 1.022e-08 -7.980 -7.991 -0.011 16.53 + KSO4- 3.790e-09 3.697e-09 -8.421 -8.432 -0.011 17.92 + HSO4- 5.600e-10 5.461e-10 -9.252 -9.263 -0.011 40.27 + Mg(SO4)2-2 1.969e-12 1.784e-12 -11.706 -11.749 -0.043 32.82 + CaHSO4+ 4.742e-13 4.624e-13 -12.324 -12.335 -0.011 (0) + Na2SO4 6.507e-16 6.508e-16 -15.187 -15.187 0.000 47.96 Si 2.730e-04 H4SiO4 2.729e-04 2.730e-04 -3.564 -3.564 0.000 52.08 H3SiO4- 6.542e-08 6.379e-08 -7.184 -7.195 -0.011 27.96 @@ -162,7 +164,7 @@ Si 2.730e-04 Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -4.93 -9.20 -4.28 CaSO4 + Anhydrite -4.89 -9.20 -4.31 CaSO4 Aragonite -3.44 -11.78 -8.34 CaCO3 Arcanite -12.30 -14.18 -1.88 K2SO4 Calcite -3.30 -11.78 -8.48 CaCO3 @@ -170,22 +172,22 @@ Si 2.730e-04 Chrysotile -15.88 16.32 32.20 Mg3Si2O5(OH)4 CO2(g) -1.87 -3.34 -1.47 CO2 Dolomite -6.90 -23.98 -17.08 CaMg(CO3)2 - Epsomite -7.90 -9.64 -1.74 MgSO4:7H2O - Gypsum -4.62 -9.20 -4.58 CaSO4:2H2O + Epsomite -7.90 -9.63 -1.74 MgSO4:7H2O + Gypsum -4.65 -9.20 -4.55 CaSO4:2H2O H2(g) -20.45 -23.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -10.32 -8.75 1.57 NaCl - Hexahydrite -8.07 -9.64 -1.57 MgSO4:6H2O - Kieserite -8.47 -9.64 -1.16 MgSO4:H2O - Mirabilite -11.58 -12.82 -1.24 Na2SO4:10H2O - O2(g) -42.39 -45.28 -2.89 O2 + Hexahydrite -8.07 -9.63 -1.57 MgSO4:6H2O + Kieserite -8.47 -9.63 -1.16 MgSO4:H2O + Mirabilite -12.11 -12.82 -0.71 Na2SO4:10H2O + O2(g) -42.37 -45.26 -2.89 O2 Quartz 0.42 -3.56 -3.98 SiO2 Sepiolite -10.82 4.94 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -13.72 4.94 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -0.85 -3.56 -2.71 SiO2 Sylvite -10.33 -9.43 0.90 KCl Talc -12.20 9.20 21.40 Mg3Si4O10(OH)2 - Thenardite -12.52 -12.82 -0.30 Na2SO4 + Thenardite -13.47 -12.82 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -212,7 +214,7 @@ Initial solution 2. Specific Conductance (µS/cm, 25°C) = 97 Density (g/cm³) = 0.99712 Volume (L) = 1.00301 - Viscosity (mPa s) = 0.89116 + Viscosity (mPa s) = 0.89117 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.317e-03 Mass of water (kg) = 1.000e+00 @@ -236,21 +238,21 @@ Initial solution 2. C(4) 1.200e-03 HCO3- 8.924e-04 8.574e-04 -3.049 -3.067 -0.017 24.58 CO2 3.055e-04 3.055e-04 -3.515 -3.515 0.000 34.43 - CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 122.64 - MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 + CaHCO3+ 7.579e-07 7.283e-07 -6.120 -6.138 -0.017 9.67 + MgHCO3+ 6.240e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 CO3-2 2.978e-07 2.537e-07 -6.526 -6.596 -0.070 -3.92 NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73 - CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60 + CaCO3 9.383e-08 9.386e-08 -7.028 -7.028 0.000 -14.60 KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03 - MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 + MgCO3 1.445e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 (CO2)2 1.713e-09 1.713e-09 -8.766 -8.766 0.000 68.87 Ca 2.600e-04 - Ca+2 2.584e-04 2.201e-04 -3.588 -3.657 -0.070 -18.13 - CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50 - CaHCO3+ 7.574e-07 7.279e-07 -6.121 -6.138 -0.017 122.64 - CaCO3 9.377e-08 9.380e-08 -7.028 -7.028 0.000 -14.60 - CaOH+ 2.400e-10 2.305e-10 -9.620 -9.637 -0.018 (0) - CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0) + Ca+2 2.585e-04 2.202e-04 -3.587 -3.657 -0.070 -18.13 + CaHCO3+ 7.579e-07 7.283e-07 -6.120 -6.138 -0.017 9.67 + CaSO4 6.274e-07 6.275e-07 -6.202 -6.202 0.000 7.22 + CaCO3 9.383e-08 9.386e-08 -7.028 -7.028 0.000 -14.60 + CaOH+ 2.402e-10 2.306e-10 -9.619 -9.637 -0.018 (0) + CaHSO4+ 8.680e-13 8.334e-13 -12.061 -12.079 -0.018 (0) Cl 3.000e-05 Cl- 3.000e-05 2.880e-05 -4.523 -4.541 -0.018 18.08 HCl 1.571e-12 1.573e-12 -11.804 -11.803 0.001 (0) @@ -259,62 +261,64 @@ H(0) 3.555e-25 K 4.000e-05 K+ 3.998e-05 3.838e-05 -4.398 -4.416 -0.018 9.01 KHCO3 1.470e-08 1.470e-08 -7.833 -7.833 0.000 41.03 - KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 + KSO4- 1.241e-08 1.193e-08 -7.906 -7.923 -0.017 18.52 Mg 7.101e-05 Mg+2 7.005e-05 5.973e-05 -4.155 -4.224 -0.069 -21.81 - MgHCO3+ 6.241e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 - MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92 - MgCO3 1.446e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 - MgOH+ 1.424e-09 1.368e-09 -8.847 -8.864 -0.017 (0) - Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35 + MgHCO3+ 6.240e-07 5.992e-07 -6.205 -6.222 -0.018 5.48 + MgSO4 3.193e-07 3.194e-07 -6.496 -6.496 0.000 -0.40 + MgCO3 1.445e-08 1.446e-08 -7.840 -7.840 0.000 -17.09 + MgOH+ 1.423e-09 1.368e-09 -8.847 -8.864 -0.017 (0) + Mg(SO4)2-2 2.515e-11 2.149e-11 -10.599 -10.668 -0.068 34.32 Na 2.590e-04 Na+ 2.588e-04 2.485e-04 -3.587 -3.605 -0.018 -1.47 NaHCO3 1.855e-07 1.856e-07 -6.732 -6.731 0.000 31.73 - NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40 + NaSO4- 4.645e-08 4.460e-08 -7.333 -7.351 -0.018 16.62 + Na2SO4 5.404e-15 5.405e-15 -14.267 -14.267 0.000 47.96 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.880 -42.880 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.863 -42.863 0.000 30.40 S(6) 2.500e-05 - SO4-2 2.380e-05 2.026e-05 -4.624 -4.693 -0.070 15.76 - CaSO4 7.926e-07 7.928e-07 -6.101 -6.101 0.000 7.50 - MgSO4 3.166e-07 3.168e-07 -6.499 -6.499 0.000 -7.92 - NaSO4- 8.529e-08 8.195e-08 -7.069 -7.086 -0.017 -20.40 - KSO4- 1.230e-08 1.183e-08 -7.910 -7.927 -0.017 14.15 - HSO4- 3.251e-10 3.121e-10 -9.488 -9.506 -0.018 40.28 - Mg(SO4)2-2 2.474e-11 2.114e-11 -10.607 -10.675 -0.068 -3.35 - CaHSO4+ 8.602e-13 8.260e-13 -12.065 -12.083 -0.018 (0) + SO4-2 2.400e-05 2.043e-05 -4.620 -4.690 -0.070 14.54 + CaSO4 6.274e-07 6.275e-07 -6.202 -6.202 0.000 7.22 + MgSO4 3.193e-07 3.194e-07 -6.496 -6.496 0.000 -0.40 + NaSO4- 4.645e-08 4.460e-08 -7.333 -7.351 -0.018 16.62 + KSO4- 1.241e-08 1.193e-08 -7.906 -7.923 -0.017 18.52 + HSO4- 3.278e-10 3.148e-10 -9.484 -9.502 -0.018 40.28 + Mg(SO4)2-2 2.515e-11 2.149e-11 -10.599 -10.668 -0.068 34.32 + CaHSO4+ 8.680e-13 8.334e-13 -12.061 -12.079 -0.018 (0) + Na2SO4 5.404e-15 5.405e-15 -14.267 -14.267 0.000 47.96 Si 4.100e-04 H4SiO4 4.096e-04 4.098e-04 -3.388 -3.387 0.000 52.08 - H3SiO4- 3.970e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 + H3SiO4- 3.971e-07 3.812e-07 -6.401 -6.419 -0.018 27.98 H2SiO4-2 1.920e-13 1.636e-13 -12.717 -12.786 -0.070 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -4.07 -8.35 -4.28 CaSO4 + Anhydrite -4.03 -8.35 -4.31 CaSO4 Aragonite -1.92 -10.25 -8.34 CaCO3 - Arcanite -11.65 -13.53 -1.88 K2SO4 + Arcanite -11.64 -13.52 -1.88 K2SO4 Calcite -1.77 -10.25 -8.48 CaCO3 Chalcedony 0.16 -3.39 -3.55 SiO2 Chrysotile -10.85 21.35 32.20 Mg3Si2O5(OH)4 CO2(g) -2.05 -3.51 -1.47 CO2 Dolomite -3.99 -21.07 -17.08 CaMg(CO3)2 - Epsomite -7.18 -8.92 -1.74 MgSO4:7H2O - Gypsum -3.77 -8.35 -4.58 CaSO4:2H2O + Epsomite -7.18 -8.91 -1.74 MgSO4:7H2O + Gypsum -3.80 -8.35 -4.55 CaSO4:2H2O H2(g) -21.65 -24.75 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -9.72 -8.15 1.57 NaCl - Hexahydrite -7.35 -8.92 -1.57 MgSO4:6H2O - Kieserite -7.76 -8.92 -1.16 MgSO4:H2O - Mirabilite -10.66 -11.90 -1.24 Na2SO4:10H2O - O2(g) -39.99 -42.88 -2.89 O2 + Hexahydrite -7.35 -8.91 -1.57 MgSO4:6H2O + Kieserite -7.75 -8.91 -1.16 MgSO4:H2O + Mirabilite -11.19 -11.90 -0.71 Na2SO4:10H2O + O2(g) -39.97 -42.86 -2.89 O2 Quartz 0.59 -3.39 -3.98 SiO2 Sepiolite -7.17 8.59 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -10.07 8.59 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -0.68 -3.39 -2.71 SiO2 Sylvite -9.86 -8.96 0.90 KCl Talc -6.82 14.58 21.40 Mg3Si4O10(OH)2 - Thenardite -11.60 -11.90 -0.30 Na2SO4 + Thenardite -12.55 -11.90 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -369,7 +373,7 @@ Solution fractions: Minimum Maximum Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72) - Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) + Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.65, -3.80) Kaolinite -3.392e-05 -5.587e-05 -1.224e-05 Al2Si2O5(OH)4 ( , ) Ca-Montmorillon -8.090e-05 -1.100e-04 -5.154e-05 Ca0.165Al2.33Si3.67O10(OH ( , ) CO2(g) 3.009e-04 2.365e-04 3.659e-04 CO2 ( -1.87, -2.05) @@ -431,7 +435,7 @@ Solution fractions: Minimum Maximum Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 298 K, 1 atm) Halite 1.600e-05 1.490e-05 1.710e-05 NaCl (-10.32, -9.72) - Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.62, -3.77) + Gypsum 1.500e-05 1.413e-05 1.588e-05 CaSO4:2H2O ( -4.65, -3.80) Kaolinite -1.282e-04 -1.403e-04 -1.159e-04 Al2Si2O5(OH)4 ( , ) CO2(g) 3.143e-04 2.493e-04 3.798e-04 CO2 ( -1.87, -2.05) Calcite 1.028e-04 8.680e-05 1.182e-04 CaCO3 ( -3.30, -1.77) diff --git a/phreeqc3-examples/ex17b.out b/phreeqc3-examples/ex17b.out index 54395b15..ec14f238 100644 --- a/phreeqc3-examples/ex17b.out +++ b/phreeqc3-examples/ex17b.out @@ -3100,7 +3100,7 @@ Gypsum 0.00 -4.60 -4.60 1.033e-03 1.058e-03 2.566e-05 Halite 0.00 1.58 1.58 2.218e-01 2.253e-01 3.499e-03 Hexahydrite -0.49 -2.06 -1.57 0.000e+00 0 0.000e+00 Kieserite -0.95 -1.21 -0.27 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04 +Polyhalite -0.00 -13.74 -13.74 7.008e-04 9.425e-04 2.417e-04 -----------------------------Solution composition------------------------------ @@ -3212,7 +3212,7 @@ S(6) 4.989e-01 Nesquehonite -0.53 -5.70 -5.17 MgCO3:3H2O Pentahydrite -0.61 -1.89 -1.28 MgSO4:5H2O Pirssonite -4.75 -13.98 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.57 -5.90 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.69 0.21 0.90 KCl @@ -3259,7 +3259,7 @@ Gypsum 0.00 -4.60 -4.60 1.058e-03 1.112e-03 5.332e-05 Halite 0.00 1.58 1.58 2.253e-01 2.288e-01 3.484e-03 Hexahydrite -0.45 -2.01 -1.57 0.000e+00 0 0.000e+00 Kieserite -0.88 -1.15 -0.27 0.000e+00 0 0.000e+00 -Polyhalite 0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 +Polyhalite -0.00 -13.74 -13.74 9.425e-04 1.172e-03 2.296e-04 -----------------------------Solution composition------------------------------ @@ -3371,7 +3371,7 @@ S(6) 5.286e-01 Nesquehonite -0.48 -5.65 -5.17 MgCO3:3H2O Pentahydrite -0.56 -1.84 -1.28 MgSO4:5H2O Pirssonite -4.76 -14.00 -9.23 Na2Ca(CO3)2:2H2O - Polyhalite 0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O + Polyhalite -0.00 -13.74 -13.74 K2MgCa2(SO4)4:2H2O Portlandite -9.73 -14.92 -5.19 Ca(OH)2 Schoenite -1.60 -5.93 -4.33 K2Mg(SO4)2:6H2O Sylvite -0.73 0.17 0.90 KCl @@ -3413,7 +3413,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 4.567e-07 Calcite 0.00 -8.41 -8.41 2.942e-04 2.856e-04 -8.634e-06 Carnallite -1.98 2.44 4.42 0.000e+00 0 0.000e+00 Epsomite -0.29 -2.14 -1.85 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04 +Glauberite 0.00 -5.35 -5.35 2.040e-03 1.544e-03 -4.957e-04 Gypsum -0.00 -4.60 -4.60 1.112e-03 0 -1.112e-03 Halite 0.00 1.58 1.58 2.288e-01 2.321e-01 3.235e-03 Hexahydrite -0.40 -1.96 -1.57 0.000e+00 0 0.000e+00 @@ -3449,7 +3449,7 @@ Polyhalite 0.00 -13.74 -13.74 1.172e-03 1.369e-03 1.969e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 2.359e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.60 - Iterations = 11 + Iterations = 12 Gamma iterations = 4 Osmotic coefficient = 1.89560 Density of water = 0.99704 @@ -3507,7 +3507,7 @@ S(6) 5.653e-01 Epsomite -0.29 -2.14 -1.85 MgSO4:7H2O Gaylussite -5.12 -14.54 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.72 -6.52 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.95 -25.42 -29.37 K2Ca5(SO4)6H2O Gypsum -0.00 -4.60 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O @@ -3572,7 +3572,7 @@ CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 6.284e-07 Calcite 0.00 -8.41 -8.41 2.856e-04 2.716e-04 -1.398e-05 Carnallite -1.96 2.46 4.42 0.000e+00 0 0.000e+00 Epsomite -0.23 -2.08 -1.85 0.000e+00 0 0.000e+00 -Glauberite -0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04 +Glauberite 0.00 -5.35 -5.35 1.544e-03 9.450e-04 -5.993e-04 Gypsum -0.01 -4.61 -4.60 0.000e+00 0 0.000e+00 Halite 0.00 1.58 1.58 2.321e-01 2.356e-01 3.547e-03 Hexahydrite -0.33 -1.90 -1.57 0.000e+00 0 0.000e+00 @@ -3666,7 +3666,7 @@ S(6) 6.200e-01 Epsomite -0.23 -2.08 -1.85 MgSO4:7H2O Gaylussite -5.14 -14.56 -9.42 CaNa2(CO3)2:5H2O Glaserite -2.84 -6.65 -3.80 NaK3(SO4)2 - Glauberite -0.00 -5.35 -5.35 Na2Ca(SO4)2 + Glauberite 0.00 -5.35 -5.35 Na2Ca(SO4)2 Goergeyite 3.87 -25.50 -29.37 K2Ca5(SO4)6H2O Gypsum -0.01 -4.61 -4.60 CaSO4:2H2O H2O(g) -1.68 -0.18 1.50 H2O diff --git a/phreeqc3-examples/ex18.out b/phreeqc3-examples/ex18.out index a049fc33..ca61ee0f 100644 --- a/phreeqc3-examples/ex18.out +++ b/phreeqc3-examples/ex18.out @@ -119,17 +119,17 @@ Initial solution 1. Recharge number 3 pH = 7.550 pe = 0.000 - Specific Conductance (µS/cm, 10°C) = 278 + Specific Conductance (µS/cm, 10°C) = 279 Density (g/cm³) = 0.99999 Volume (L) = 1.00035 - Viscosity (mPa s) = 1.31401 + Viscosity (mPa s) = 1.31413 Activity of water = 1.000 - Ionic strength (mol/kgw) = 6.588e-03 + Ionic strength (mol/kgw) = 6.609e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.014e-03 Total CO2 (mol/kg) = 4.300e-03 Temperature (°C) = 9.90 - Electrical balance (eq) = 1.077e-04 + Electrical balance (eq) = 1.076e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.25 Iterations = 8 Total H = 1.110164e+02 @@ -141,97 +141,99 @@ Initial solution 1. Recharge number 3 Species Molality Activity Molality Activity Gamma cm³/mol OH- 1.126e-07 1.034e-07 -6.948 -6.985 -0.037 -4.98 - H+ 3.038e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 + H+ 3.039e-08 2.818e-08 -7.517 -7.550 -0.033 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 C(4) 4.300e-03 - HCO3- 3.951e-03 3.642e-03 -2.403 -2.439 -0.035 22.89 + HCO3- 3.951e-03 3.641e-03 -2.403 -2.439 -0.035 22.89 CO2 2.987e-04 2.990e-04 -3.525 -3.524 0.000 33.66 - MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93 - CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93 - CO3-2 5.802e-06 4.190e-06 -5.236 -5.378 -0.141 -6.10 - CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66 - MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07 - FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0) - FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0) - NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86 - KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92 - (CO2)2 9.509e-10 9.523e-10 -9.022 -9.021 0.001 67.31 + MgHCO3+ 3.105e-05 2.854e-05 -4.508 -4.545 -0.037 4.93 + CaHCO3+ 6.435e-06 5.938e-06 -5.191 -5.226 -0.035 8.96 + CO3-2 5.804e-06 4.189e-06 -5.236 -5.378 -0.142 -6.10 + CaCO3 4.869e-06 4.876e-06 -5.313 -5.312 0.001 -14.66 + MgCO3 2.211e-06 2.215e-06 -5.655 -5.655 0.001 -17.07 + FeHCO3+ 2.092e-07 1.924e-07 -6.679 -6.716 -0.036 (0) + FeCO3 5.301e-08 5.309e-08 -7.276 -7.275 0.001 (0) + NaHCO3 3.695e-08 3.706e-08 -7.432 -7.431 0.001 31.86 + KHCO3 2.302e-08 2.302e-08 -7.638 -7.638 0.000 40.92 + (CO2)2 9.507e-10 9.521e-10 -9.022 -9.021 0.001 67.31 Ca 1.200e-03 - Ca+2 1.176e-03 8.486e-04 -2.930 -3.071 -0.142 -18.31 - CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78 - CaHCO3+ 6.407e-06 5.913e-06 -5.193 -5.228 -0.035 121.93 - CaCO3 4.848e-06 4.855e-06 -5.314 -5.314 0.001 -14.66 - CaOH+ 5.433e-09 4.996e-09 -8.265 -8.301 -0.036 (0) - CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0) + Ca+2 1.181e-03 8.523e-04 -2.928 -3.069 -0.142 -18.31 + CaSO4 7.198e-06 7.203e-06 -5.143 -5.143 0.000 5.22 + CaHCO3+ 6.435e-06 5.938e-06 -5.191 -5.226 -0.035 8.96 + CaCO3 4.869e-06 4.876e-06 -5.313 -5.312 0.001 -14.66 + CaOH+ 5.457e-09 5.018e-09 -8.263 -8.299 -0.036 (0) + CaHSO4+ 2.265e-12 2.082e-12 -11.645 -11.681 -0.036 (0) Cl 2.000e-05 - Cl- 2.000e-05 1.838e-05 -4.699 -4.736 -0.037 17.40 - FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0) - HCl 1.947e-13 1.960e-13 -12.711 -12.708 0.003 (0) + Cl- 2.000e-05 1.837e-05 -4.699 -4.736 -0.037 17.40 + FeCl+ 1.457e-11 1.340e-11 -10.836 -10.873 -0.036 (0) + HCl 1.947e-13 1.959e-13 -12.711 -12.708 0.003 (0) Fe(2) 1.000e-06 - Fe+2 7.288e-07 5.286e-07 -6.137 -6.277 -0.139 -23.19 - FeHCO3+ 2.093e-07 1.925e-07 -6.679 -6.716 -0.036 (0) - FeCO3 5.305e-08 5.313e-08 -7.275 -7.275 0.001 (0) - FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09 - FeOH+ 1.962e-09 1.807e-09 -8.707 -8.743 -0.036 (0) - FeCl+ 1.458e-11 1.341e-11 -10.836 -10.873 -0.036 (0) - Fe(OH)2 1.366e-13 1.368e-13 -12.865 -12.864 0.001 (0) - FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0) - Fe(OH)3- 1.674e-16 1.542e-16 -15.776 -15.812 -0.036 (0) + Fe+2 7.287e-07 5.283e-07 -6.137 -6.277 -0.140 -23.19 + FeHCO3+ 2.092e-07 1.924e-07 -6.679 -6.716 -0.036 (0) + FeCO3 5.301e-08 5.309e-08 -7.276 -7.275 0.001 (0) + FeSO4 7.076e-09 7.087e-09 -8.150 -8.150 0.001 28.98 + FeOH+ 1.961e-09 1.806e-09 -8.708 -8.743 -0.036 (0) + FeCl+ 1.457e-11 1.340e-11 -10.836 -10.873 -0.036 (0) + Fe(OH)2 1.365e-13 1.367e-13 -12.865 -12.864 0.001 (0) + FeHSO4+ 1.404e-15 1.291e-15 -14.853 -14.889 -0.036 (0) + Fe(OH)3- 1.674e-16 1.541e-16 -15.776 -15.812 -0.036 (0) H(0) 1.316e-18 H2 6.578e-19 6.588e-19 -18.182 -18.181 0.001 28.63 K 2.000e-05 K+ 1.995e-05 1.832e-05 -4.700 -4.737 -0.037 8.43 - KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38 - KHCO3 2.302e-08 2.303e-08 -7.638 -7.638 0.000 40.92 + KSO4- 2.932e-08 2.710e-08 -7.533 -7.567 -0.034 20.63 + KHCO3 2.302e-08 2.302e-08 -7.638 -7.638 0.000 40.92 Mg 1.010e-03 - Mg+2 9.647e-04 6.992e-04 -3.016 -3.155 -0.140 -21.10 - MgHCO3+ 3.108e-05 2.857e-05 -4.508 -4.544 -0.037 4.93 - MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55 - MgCO3 2.214e-06 2.217e-06 -5.655 -5.654 0.001 -17.07 - MgOH+ 2.319e-08 2.142e-08 -7.635 -7.669 -0.034 (0) - Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55 + Mg+2 9.643e-04 6.986e-04 -3.016 -3.156 -0.140 -21.10 + MgHCO3+ 3.105e-05 2.854e-05 -4.508 -4.545 -0.037 4.93 + MgSO4 1.244e-05 1.248e-05 -4.905 -4.904 0.001 -2.04 + MgCO3 2.211e-06 2.215e-06 -5.655 -5.655 0.001 -17.07 + MgOH+ 2.317e-08 2.140e-08 -7.635 -7.670 -0.035 (0) + Mg(SO4)2-2 7.635e-09 5.579e-09 -8.117 -8.253 -0.136 31.78 Na 2.000e-05 - Na+ 1.994e-05 1.835e-05 -4.700 -4.736 -0.036 -2.42 - NaHCO3 3.694e-08 3.705e-08 -7.433 -7.431 0.001 31.86 - NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96 + Na+ 1.995e-05 1.836e-05 -4.700 -4.736 -0.036 -2.42 + NaHCO3 3.695e-08 3.706e-08 -7.432 -7.431 0.001 31.86 + NaSO4- 1.495e-08 1.375e-08 -7.825 -7.862 -0.036 16.07 + Na2SO4 2.464e-17 2.467e-17 -16.608 -16.608 0.001 57.39 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.151 -61.151 0.001 28.94 + O2 0.000e+00 0.000e+00 -61.300 -61.299 0.001 28.94 S(6) 1.600e-04 - SO4-2 1.350e-04 9.710e-05 -3.870 -4.013 -0.143 14.49 - CaSO4 1.298e-05 1.300e-05 -4.887 -4.886 0.001 6.78 - MgSO4 1.198e-05 1.202e-05 -4.921 -4.920 0.001 -14.55 - KSO4- 2.822e-08 2.609e-08 -7.549 -7.584 -0.034 12.38 - NaSO4- 2.681e-08 2.471e-08 -7.572 -7.607 -0.035 -19.96 - Mg(SO4)2-2 7.075e-09 5.172e-09 -8.150 -8.286 -0.136 1.55 - FeSO4 6.814e-09 6.824e-09 -8.167 -8.166 0.001 39.09 - HSO4- 2.127e-10 1.956e-10 -9.672 -9.709 -0.036 38.92 - CaHSO4+ 2.170e-12 1.995e-12 -11.664 -11.700 -0.036 (0) - FeHSO4+ 1.352e-15 1.243e-15 -14.869 -14.906 -0.036 (0) + SO4-2 1.403e-04 1.009e-04 -3.853 -3.996 -0.143 11.58 + MgSO4 1.244e-05 1.248e-05 -4.905 -4.904 0.001 -2.04 + CaSO4 7.198e-06 7.203e-06 -5.143 -5.143 0.000 5.22 + KSO4- 2.932e-08 2.710e-08 -7.533 -7.567 -0.034 20.63 + NaSO4- 1.495e-08 1.375e-08 -7.825 -7.862 -0.036 16.07 + Mg(SO4)2-2 7.635e-09 5.579e-09 -8.117 -8.253 -0.136 31.78 + FeSO4 7.076e-09 7.087e-09 -8.150 -8.150 0.001 28.98 + HSO4- 2.210e-10 2.032e-10 -9.656 -9.692 -0.036 38.92 + CaHSO4+ 2.265e-12 2.082e-12 -11.645 -11.681 -0.036 (0) + FeHSO4+ 1.404e-15 1.291e-15 -14.853 -14.889 -0.036 (0) + Na2SO4 2.464e-17 2.467e-17 -16.608 -16.608 0.001 57.39 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Anhydrite -2.96 -7.08 -4.12 CaSO4 + Anhydrite -2.98 -7.07 -4.08 CaSO4 Aragonite -0.19 -8.45 -8.25 CaCO3 - Arcanite -11.38 -13.49 -2.11 K2SO4 - Calcite -0.05 -8.45 -8.40 CaCO3 + Arcanite -11.36 -13.47 -2.11 K2SO4 + Calcite -0.04 -8.45 -8.40 CaCO3 CH2O -33.72 -33.72 0.00 CH2O CO2(g) -2.26 -3.52 -1.27 CO2 Dolomite -0.10 -16.98 -16.88 CaMg(CO3)2 - Epsomite -5.34 -7.17 -1.83 MgSO4:7H2O - Gypsum -2.49 -7.08 -4.60 CaSO4:2H2O + Epsomite -5.32 -7.15 -1.83 MgSO4:7H2O + Gypsum -2.55 -7.07 -4.51 CaSO4:2H2O H2(g) -15.13 -18.18 -3.05 H2 H2O(g) -1.91 -0.00 1.91 H2O Halite -11.03 -9.47 1.56 NaCl - Hexahydrite -5.58 -7.17 -1.59 MgSO4:6H2O - Kieserite -5.85 -7.17 -1.32 MgSO4:H2O - Melanterite -7.88 -10.29 -2.41 FeSO4:7H2O - Mirabilite -11.51 -13.49 -1.97 Na2SO4:10H2O - O2(g) -58.39 -61.15 -2.76 O2 + Hexahydrite -5.56 -7.15 -1.59 MgSO4:6H2O + Kieserite -5.84 -7.15 -1.32 MgSO4:H2O + Melanterite -7.86 -10.27 -2.41 FeSO4:7H2O + Mirabilite -11.70 -13.47 -1.76 Na2SO4:10H2O + O2(g) -58.53 -61.30 -2.76 O2 Siderite -0.86 -11.65 -10.79 FeCO3 Sylvite -9.47 -9.47 0.00 KCl - Thenardite -13.26 -13.49 -0.23 Na2SO4 + Thenardite -14.31 -13.47 0.84 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -256,139 +258,141 @@ Initial solution 2. Mysse pH = 6.610 pe = 0.000 - Specific Conductance (µS/cm, 63°C) = 10503 - Density (g/cm³) = 0.98520 - Volume (L) = 1.01942 - Viscosity (mPa s) = 0.45647 + Specific Conductance (µS/cm, 63°C) = 9671 + Density (g/cm³) = 0.98523 + Volume (L) = 1.01939 + Viscosity (mPa s) = 0.45732 Activity of water = 0.999 - Ionic strength (mol/kgw) = 7.101e-02 + Ionic strength (mol/kgw) = 6.608e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.294e-03 + Total alkalinity (eq/kg) = 5.270e-03 Total CO2 (mol/kg) = 6.870e-03 Temperature (°C) = 63.00 - Electrical balance (eq) = 3.207e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.22 + Electrical balance (eq) = 3.231e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.41 Iterations = 8 (16 overall) Total H = 1.110179e+02 - Total O = 5.560452e+01 + Total O = 5.560450e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) - S(-2)/S(6) -3.6540 -0.2437 + S(-2)/S(6) -3.6569 -0.2439 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.957e-07 4.608e-07 -6.225 -6.337 -0.112 -3.63 - H+ 2.959e-07 2.455e-07 -6.529 -6.610 -0.081 0.00 - H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.35 + OH- 5.916e-07 4.608e-07 -6.228 -6.337 -0.109 -3.65 + H+ 2.948e-07 2.455e-07 -6.530 -6.610 -0.080 0.00 + H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.35 C(4) 6.870e-03 - HCO3- 4.575e-03 3.644e-03 -2.340 -2.438 -0.099 25.86 - CO2 1.746e-03 1.765e-03 -2.758 -2.753 0.005 36.36 - CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62 - NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20 - MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10 - CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51 - KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50 - CO3-2 2.687e-06 1.082e-06 -5.571 -5.966 -0.395 -2.58 - MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09 - (CO2)2 1.545e-07 1.571e-07 -6.811 -6.804 0.007 72.72 - FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0) - FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0) + HCO3- 4.600e-03 3.684e-03 -2.337 -2.434 -0.096 25.84 + CO2 1.766e-03 1.784e-03 -2.753 -2.749 0.004 36.36 + CaHCO3+ 2.235e-04 1.803e-04 -3.651 -3.744 -0.093 10.65 + NaHCO3 1.936e-04 1.996e-04 -3.713 -3.700 0.013 31.20 + MgHCO3+ 6.338e-05 4.976e-05 -4.198 -4.303 -0.105 6.10 + CaCO3 1.343e-05 1.364e-05 -4.872 -4.865 0.007 -14.51 + KHCO3 5.205e-06 5.213e-06 -5.284 -5.283 0.001 41.50 + CO3-2 2.657e-06 1.093e-06 -5.576 -5.961 -0.386 -2.63 + MgCO3 1.583e-06 1.608e-06 -5.800 -5.794 0.007 -17.09 + (CO2)2 1.581e-07 1.605e-07 -6.801 -6.794 0.007 72.72 + FeHCO3+ 1.161e-08 9.189e-09 -7.935 -8.037 -0.101 (0) + FeCO3 6.443e-10 6.541e-10 -9.191 -9.184 0.007 (0) Ca 1.128e-02 - Ca+2 7.821e-03 3.163e-03 -2.107 -2.500 -0.393 -17.58 - CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42 - CaHCO3+ 2.772e-04 2.226e-04 -3.557 -3.653 -0.095 123.62 - CaCO3 1.656e-05 1.683e-05 -4.781 -4.774 0.007 -14.51 - CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0) - CaOH+ 2.712e-09 2.135e-09 -8.567 -8.671 -0.104 (0) + Ca+2 6.137e-03 2.535e-03 -2.212 -2.596 -0.384 -17.60 + CaSO4 4.906e-03 4.939e-03 -2.309 -2.306 0.003 9.78 + CaHCO3+ 2.235e-04 1.803e-04 -3.651 -3.744 -0.093 10.65 + CaCO3 1.343e-05 1.364e-05 -4.872 -4.865 0.007 -14.51 + CaHSO4+ 9.914e-09 7.848e-09 -8.004 -8.105 -0.101 (0) + CaOH+ 2.162e-09 1.711e-09 -8.665 -8.767 -0.101 (0) Cl 1.785e-02 - Cl- 1.785e-02 1.388e-02 -1.748 -1.858 -0.109 18.29 - HCl 8.646e-10 9.269e-10 -9.063 -9.033 0.030 (0) - FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0) + Cl- 1.785e-02 1.397e-02 -1.748 -1.855 -0.106 18.28 + HCl 8.746e-10 9.331e-10 -9.058 -9.030 0.028 (0) + FeCl+ 6.075e-10 4.809e-10 -9.216 -9.318 -0.101 (0) Fe(2) 4.000e-07 - Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) - Fe+2 5.995e-08 2.491e-08 -7.222 -7.604 -0.381 -19.95 - FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81 - FeHCO3+ 1.153e-08 9.078e-09 -7.938 -8.042 -0.104 (0) - Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0) - FeCO3 6.358e-10 6.462e-10 -9.197 -9.190 0.007 (0) - FeCl+ 6.061e-10 4.771e-10 -9.217 -9.321 -0.104 (0) - FeOH+ 5.020e-10 3.976e-10 -9.299 -9.401 -0.101 (0) - Fe(OH)2 2.540e-13 2.582e-13 -12.595 -12.588 0.007 (0) - FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0) - Fe(OH)3- 6.860e-17 5.434e-17 -16.164 -16.265 -0.101 (0) -H(0) 1.219e-09 - H2 6.097e-10 6.197e-10 -9.215 -9.208 0.007 28.58 + Fe(HS)2 2.890e-07 2.934e-07 -6.539 -6.533 0.007 (0) + Fe+2 5.880e-08 2.494e-08 -7.231 -7.603 -0.373 -19.97 + FeSO4 3.420e-08 3.473e-08 -7.466 -7.459 0.007 32.00 + FeHCO3+ 1.161e-08 9.189e-09 -7.935 -8.037 -0.101 (0) + Fe(HS)3- 4.637e-09 3.671e-09 -8.334 -8.435 -0.101 (0) + FeCO3 6.443e-10 6.541e-10 -9.191 -9.184 0.007 (0) + FeCl+ 6.075e-10 4.809e-10 -9.216 -9.318 -0.101 (0) + FeOH+ 4.998e-10 3.981e-10 -9.301 -9.400 -0.099 (0) + Fe(OH)2 2.546e-13 2.586e-13 -12.594 -12.587 0.007 (0) + FeHSO4+ 9.755e-14 7.722e-14 -13.011 -13.112 -0.101 (0) + Fe(OH)3- 6.830e-17 5.441e-17 -16.166 -16.264 -0.099 (0) +H(0) 1.237e-09 + H2 6.185e-10 6.280e-10 -9.209 -9.202 0.007 28.58 K 2.540e-03 - K+ 2.339e-03 1.814e-03 -2.631 -2.741 -0.110 10.01 - KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45 - KHCO3 5.096e-06 5.104e-06 -5.293 -5.292 0.001 41.50 + K+ 2.347e-03 1.833e-03 -2.629 -2.737 -0.108 10.00 + KSO4- 1.873e-04 1.544e-04 -3.727 -3.811 -0.084 22.74 + KHCO3 5.205e-06 5.213e-06 -5.284 -5.283 0.001 41.50 Mg 4.540e-03 - MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04 - Mg+2 1.985e-03 8.301e-04 -2.702 -3.081 -0.379 -22.49 - MgHCO3+ 6.093e-05 4.753e-05 -4.215 -4.323 -0.108 6.10 - Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88 - MgCO3 1.511e-06 1.536e-06 -5.821 -5.814 0.007 -17.09 - MgOH+ 3.184e-07 2.572e-07 -6.497 -6.590 -0.093 (0) + MgSO4 2.416e-03 2.491e-03 -2.617 -2.604 0.013 1.75 + Mg+2 2.016e-03 8.597e-04 -2.695 -3.066 -0.370 -22.51 + MgHCO3+ 6.338e-05 4.976e-05 -4.198 -4.303 -0.105 6.10 + Mg(SO4)2-2 4.224e-05 1.890e-05 -4.374 -4.724 -0.349 53.84 + MgCO3 1.583e-06 1.608e-06 -5.800 -5.794 0.007 -17.09 + MgOH+ 3.281e-07 2.664e-07 -6.484 -6.575 -0.091 (0) Na 3.189e-02 - Na+ 2.911e-02 2.304e-02 -1.536 -1.638 -0.102 0.09 - NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67 - NaHCO3 1.844e-04 1.905e-04 -3.734 -3.720 0.014 31.20 + Na+ 2.999e-02 2.387e-02 -1.523 -1.622 -0.099 0.08 + NaSO4- 1.704e-03 1.349e-03 -2.768 -2.870 -0.101 17.70 + NaHCO3 1.936e-04 1.996e-04 -3.713 -3.700 0.013 31.20 + Na2SO4 4.053e-07 4.108e-07 -6.392 -6.386 0.006 35.74 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.096 -63.088 0.007 32.51 + O2 0.000e+00 0.000e+00 -62.995 -62.989 0.007 32.51 S(-2) 2.600e-04 - HS- 1.480e-04 1.145e-04 -3.830 -3.941 -0.112 21.38 - H2S 1.114e-04 1.132e-04 -3.953 -3.946 0.007 42.59 - Fe(HS)2 2.863e-07 2.910e-07 -6.543 -6.536 0.007 (0) - Fe(HS)3- 4.609e-09 3.629e-09 -8.336 -8.440 -0.104 (0) - S-2 1.440e-09 5.668e-10 -8.842 -9.247 -0.405 (0) - (H2S)2 1.351e-09 1.373e-09 -8.869 -8.862 0.007 27.88 + HS- 1.475e-04 1.149e-04 -3.831 -3.940 -0.109 21.36 + H2S 1.119e-04 1.136e-04 -3.951 -3.945 0.007 42.59 + Fe(HS)2 2.890e-07 2.934e-07 -6.539 -6.533 0.007 (0) + Fe(HS)3- 4.637e-09 3.671e-09 -8.334 -8.435 -0.101 (0) + S-2 1.412e-09 5.687e-10 -8.850 -9.245 -0.395 (0) + (H2S)2 1.362e-09 1.383e-09 -8.866 -8.859 0.007 27.88 S(6) 1.986e-02 - SO4-2 1.136e-02 4.443e-03 -1.945 -2.352 -0.408 23.91 - CaSO4 3.165e-03 3.217e-03 -2.500 -2.492 0.007 8.42 - NaSO4- 2.599e-03 2.073e-03 -2.585 -2.683 -0.098 -3.67 - MgSO4 2.446e-03 2.528e-03 -2.611 -2.597 0.014 -0.04 - KSO4- 1.955e-04 1.606e-04 -3.709 -3.794 -0.085 15.45 - Mg(SO4)2-2 4.585e-05 2.015e-05 -4.339 -4.696 -0.357 26.88 - HSO4- 3.438e-07 2.706e-07 -6.464 -6.568 -0.104 41.70 - FeSO4 3.586e-08 3.645e-08 -7.445 -7.438 0.007 -6.81 - CaHSO4+ 1.307e-08 1.029e-08 -7.884 -7.988 -0.104 (0) - FeHSO4+ 1.030e-13 8.105e-14 -12.987 -13.091 -0.104 (0) + SO4-2 1.056e-02 4.228e-03 -1.976 -2.374 -0.398 16.55 + CaSO4 4.906e-03 4.939e-03 -2.309 -2.306 0.003 9.78 + MgSO4 2.416e-03 2.491e-03 -2.617 -2.604 0.013 1.75 + NaSO4- 1.704e-03 1.349e-03 -2.768 -2.870 -0.101 17.70 + KSO4- 1.873e-04 1.544e-04 -3.727 -3.811 -0.084 22.74 + Mg(SO4)2-2 4.224e-05 1.890e-05 -4.374 -4.724 -0.349 53.84 + Na2SO4 4.053e-07 4.108e-07 -6.392 -6.386 0.006 35.74 + HSO4- 3.253e-07 2.575e-07 -6.488 -6.589 -0.101 41.68 + FeSO4 3.420e-08 3.473e-08 -7.466 -7.459 0.007 32.00 + CaHSO4+ 9.914e-09 7.848e-09 -8.004 -8.105 -0.101 (0) + FeHSO4+ 9.755e-14 7.722e-14 -13.011 -13.112 -0.101 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(336 K, 1 atm) - Anhydrite -0.11 -4.85 -4.75 CaSO4 - Aragonite 0.20 -8.47 -8.67 CaCO3 - Arcanite -6.28 -7.84 -1.55 K2SO4 - Calcite 0.46 -8.47 -8.92 CaCO3 - CH2O -14.58 -14.58 0.00 CH2O - CO2(g) -0.95 -2.75 -1.80 CO2 - Dolomite 0.54 -17.51 -18.06 CaMg(CO3)2 + Anhydrite -0.01 -4.97 -4.96 CaSO4 + Aragonite 0.11 -8.56 -8.67 CaCO3 + Arcanite -6.30 -7.85 -1.55 K2SO4 + Calcite 0.37 -8.56 -8.92 CaCO3 + CH2O -14.56 -14.56 0.00 CH2O + CO2(g) -0.94 -2.75 -1.80 CO2 + Dolomite 0.47 -17.58 -18.06 CaMg(CO3)2 Epsomite -3.94 -5.44 -1.50 MgSO4:7H2O FeS(ppt) -1.02 -4.93 -3.92 FeS - Gypsum -0.19 -4.85 -4.66 CaSO4:2H2O - H2(g) -6.07 -9.21 -3.14 H2 + Gypsum -0.16 -4.97 -4.82 CaSO4:2H2O + H2(g) -6.06 -9.20 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O H2S(g) -2.63 -10.55 -7.92 H2S - Halite -5.09 -3.50 1.60 NaCl - Hexahydrite -3.92 -5.44 -1.51 MgSO4:6H2O - Kieserite -4.11 -5.43 -1.32 MgSO4:H2O - Mackinawite -0.29 -4.93 -4.65 FeS - Melanterite -8.11 -9.96 -1.85 FeSO4:7H2O - Mirabilite -5.58 -5.63 -0.06 Na2SO4:10H2O - O2(g) -60.02 -63.09 -3.07 O2 - Pyrite 7.97 -9.57 -17.54 FeS2 - Siderite -2.47 -13.57 -11.10 FeCO3 - Sulfur -2.13 1.97 4.09 S - Sylvite -4.60 -4.60 0.00 KCl - Thenardite -5.14 -5.63 -0.49 Na2SO4 + Halite -5.07 -3.48 1.60 NaCl + Hexahydrite -3.93 -5.44 -1.51 MgSO4:6H2O + Kieserite -4.12 -5.44 -1.32 MgSO4:H2O + Mackinawite -0.28 -4.93 -4.65 FeS + Melanterite -8.13 -9.98 -1.85 FeSO4:7H2O + Mirabilite -7.91 -5.62 2.28 Na2SO4:10H2O + O2(g) -59.92 -62.99 -3.07 O2 + Pyrite 7.97 -9.58 -17.54 FeS2 + Siderite -2.47 -13.56 -11.10 FeCO3 + Sulfur -2.13 1.96 4.09 S + Sylvite -4.59 -4.59 0.00 KCl + Thenardite -5.70 -5.62 0.09 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -403,7 +407,7 @@ Solution 1: Recharge number 3 Input Delta Input+Delta pH 7.550e+00 + 0.000e+00 = 7.550e+00 - Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03 + Alkalinity 4.014e-03 + 1.076e-04 = 4.122e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03 @@ -427,17 +431,17 @@ Solution 2: Mysse Input Delta Input+Delta pH 6.610e+00 + 0.000e+00 = 6.610e+00 - Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03 + Alkalinity 5.270e-03 + 0.000e+00 = 5.270e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 6.870e-03 + 0.000e+00 = 6.870e-03 Ca 1.128e-02 + 0.000e+00 = 1.128e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 + H(0) 1.237e-09 + 0.000e+00 = 1.237e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.221e-03 = 3.067e-02 + Na 3.189e-02 + -1.245e-03 = 3.064e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -450,8 +454,8 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 0 = 3 13C Calcite -1.5 + 0 = -1.5 - 34S Anhydrite 13.5 + -0.70933 = 12.7907 - 13C CH2O -25 + 3.88835 = -21.1116 + 34S Anhydrite 13.5 + -0.72891 = 12.7711 + 13C CH2O -25 + 4.03258 = -20.9674 34S Pyrite -22 + 2 = -20 Solution fractions: Minimum Maximum @@ -459,24 +463,24 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) - Dolomite 1.120e-02 1.022e-02 1.195e-02 CaMg(CO3)2 ( 1.07, 0.54) - Calcite -2.404e-02 -2.597e-02 -2.112e-02 CaCO3 ( 0.47, 0.46) - Anhydrite 2.292e-02 2.037e-02 2.378e-02 CaSO4 ( -2.34, -0.11) - CH2O 4.214e-03 2.473e-03 5.798e-03 CH2O ( , ) - Goethite 9.845e-04 5.123e-04 1.415e-03 FeOOH ( , ) - Pyrite -9.851e-04 -1.414e-03 -5.140e-04 FeS2 ( , ) - MgX2 -7.669e-03 -8.595e-03 -6.972e-03 MgX2 ( , ) - NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , ) - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) + Dolomite 1.119e-02 1.022e-02 1.194e-02 CaMg(CO3)2 ( 1.07, 0.47) + Calcite -2.404e-02 -2.597e-02 -2.114e-02 CaCO3 ( 0.48, 0.37) + Anhydrite 2.294e-02 2.039e-02 2.379e-02 CaSO4 ( -2.11, -0.01) + CH2O 4.240e-03 2.500e-03 5.823e-03 CH2O ( , ) + Goethite 9.913e-04 5.195e-04 1.422e-03 FeOOH ( , ) + Pyrite -9.919e-04 -1.421e-03 -5.212e-04 FeS2 ( , ) + MgX2 -7.657e-03 -8.582e-03 -6.972e-03 MgX2 ( , ) + NaX 1.531e-02 1.394e-02 1.716e-02 NaX ( , ) + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.07) + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.59) Redox mole transfers: - Fe(3) 9.845e-04 - H(0) -1.219e-09 - S(-2) -2.230e-03 + Fe(3) 9.913e-04 + H(0) -1.237e-09 + S(-2) -2.244e-03 -Sum of residuals (epsilons in documentation): 2.315e+00 -Sum of delta/uncertainty limit: 4.435e+00 +Sum of residuals (epsilons in documentation): 2.330e+00 +Sum of delta/uncertainty limit: 4.488e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. @@ -487,7 +491,7 @@ Solution 1: Recharge number 3 Input Delta Input+Delta pH 7.550e+00 + 0.000e+00 = 7.550e+00 - Alkalinity 4.014e-03 + 1.077e-04 = 4.122e-03 + Alkalinity 4.014e-03 + 1.076e-04 = 4.122e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 C(4) 4.300e-03 + 0.000e+00 = 4.300e-03 Ca 1.200e-03 + 0.000e+00 = 1.200e-03 @@ -511,17 +515,17 @@ Solution 2: Mysse Input Delta Input+Delta pH 6.610e+00 + 0.000e+00 = 6.610e+00 - Alkalinity 5.294e-03 + 0.000e+00 = 5.294e-03 + Alkalinity 5.270e-03 + 0.000e+00 = 5.270e-03 C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00 - C(4) 6.870e-03 + -3.383e-04 = 6.532e-03 - Ca 1.128e-02 + 0.000e+00 = 1.128e-02 + C(4) 6.870e-03 + -3.435e-04 = 6.526e-03 + Ca 1.128e-02 + -7.992e-05 = 1.120e-02 Cl 1.785e-02 + 0.000e+00 = 1.785e-02 Fe(2) 4.000e-07 + 0.000e+00 = 4.000e-07 Fe(3) 0.000e+00 + 0.000e+00 = 0.000e+00 - H(0) 1.219e-09 + 0.000e+00 = 1.219e-09 + H(0) 1.237e-09 + 0.000e+00 = 1.237e-09 K 2.540e-03 + 0.000e+00 = 2.540e-03 Mg 4.540e-03 + 0.000e+00 = 4.540e-03 - Na 3.189e-02 + -1.221e-03 = 3.067e-02 + Na 3.189e-02 + -1.085e-03 = 3.080e-02 O(0) 0.000e+00 + 0.000e+00 = 0.000e+00 S(-2) 2.600e-04 + 0.000e+00 = 2.600e-04 S(6) 1.986e-02 + 9.930e-04 = 2.085e-02 @@ -534,7 +538,7 @@ Solution 2: Mysse Isotopic composition of phases: 13C Dolomite 3 + 2 = 5 13C Calcite -1.5 + -1 = -2.5 - 34S Anhydrite 13.5 + -0.146689 = 13.3533 + 34S Anhydrite 13.5 + -0.158223 = 13.3418 13C CH2O -25 + 5 = -20 34S Pyrite -22 + 2 = -20 @@ -543,24 +547,24 @@ Solution fractions: Minimum Maximum Solution 2 1.000e+00 1.000e+00 1.000e+00 Phase mole transfers: Minimum Maximum Formula (Approximate SI in solution 1, 2 at 336 K, 1 atm) - Dolomite 5.447e-03 4.995e-03 5.843e-03 CaMg(CO3)2 ( 1.07, 0.54) - Calcite -1.215e-02 -1.336e-02 -1.066e-02 CaCO3 ( 0.47, 0.46) - Anhydrite 2.254e-02 2.037e-02 2.298e-02 CaSO4 ( -2.34, -0.11) - CH2O 3.489e-03 2.473e-03 4.302e-03 CH2O ( , ) - Goethite 7.911e-04 5.123e-04 1.016e-03 FeOOH ( , ) - Pyrite -7.917e-04 -1.016e-03 -5.140e-04 FeS2 ( , ) - Ca.75Mg.25X2 -7.669e-03 -8.595e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) - NaX 1.534e-02 1.394e-02 1.719e-02 NaX ( , ) - Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.09) - Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.60) + Dolomite 5.464e-03 4.995e-03 5.840e-03 CaMg(CO3)2 ( 1.07, 0.47) + Calcite -1.221e-02 -1.337e-02 -1.068e-02 CaCO3 ( 0.48, 0.37) + Anhydrite 2.254e-02 2.039e-02 2.298e-02 CaSO4 ( -2.11, -0.01) + CH2O 3.503e-03 2.500e-03 4.300e-03 CH2O ( , ) + Goethite 7.950e-04 5.195e-04 1.016e-03 FeOOH ( , ) + Pyrite -7.956e-04 -1.015e-03 -5.212e-04 FeS2 ( , ) + Ca.75Mg.25X2 -7.737e-03 -8.582e-03 -6.972e-03 Ca.75Mg.25X2 ( , ) + NaX 1.547e-02 1.394e-02 1.716e-02 NaX ( , ) + Halite 1.531e-02 1.429e-02 1.633e-02 NaCl (-11.07, -5.07) + Sylvite 2.520e-03 2.392e-03 2.648e-03 KCl ( -9.47, -4.59) Redox mole transfers: - Fe(3) 7.911e-04 - H(0) -1.219e-09 - S(-2) -1.843e-03 + Fe(3) 7.950e-04 + H(0) -1.237e-09 + S(-2) -1.851e-03 -Sum of residuals (epsilons in documentation): 3.311e+00 -Sum of delta/uncertainty limit: 7.361e+00 +Sum of residuals (epsilons in documentation): 3.382e+00 +Sum of delta/uncertainty limit: 7.438e+00 Maximum fractional error in element concentration: 5.000e-02 Model contains minimum number of phases. diff --git a/phreeqc3-examples/ex2.out b/phreeqc3-examples/ex2.out index cd8e570f..22b3d222 100644 --- a/phreeqc3-examples/ex2.out +++ b/phreeqc3-examples/ex2.out @@ -96,7 +96,7 @@ Initial solution 1. Pure water H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -104,7 +104,7 @@ O(0) 0.000e+00 H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -124,74 +124,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.30 -4.58 -4.28 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.855e-01 +Anhydrite -0.23 -4.55 -4.31 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.55 -4.55 1.000e+00 1.986e+00 9.856e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.505e-02 1.451e-02 - S 1.505e-02 1.451e-02 + Ca 1.493e-02 1.440e-02 + S 1.493e-02 1.440e-02 ----------------------------Description of solution---------------------------- - pH = 7.066 Charge balance - pe = 10.745 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 2485 - Density (g/cm³) = 0.99901 - Volume (L) = 0.96742 - Viscosity (mPa s) = 0.89855 + pH = 7.068 Charge balance + pe = 10.738 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 2494 + Density (g/cm³) = 0.99907 + Volume (L) = 0.96735 + Viscosity (mPa s) = 0.89929 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.174e-02 + Ionic strength (mol/kgw) = 4.400e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070705e+02 - Total O = 5.359328e+01 + Total H = 1.070700e+02 + Total O = 5.359260e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.431e-07 1.178e-07 -6.845 -6.929 -0.084 -3.90 - H+ 9.975e-08 8.589e-08 -7.001 -7.066 -0.065 0.00 + OH- 1.444e-07 1.184e-07 -6.841 -6.927 -0.086 -3.89 + H+ 9.950e-08 8.546e-08 -7.002 -7.068 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 -Ca 1.505e-02 - Ca+2 1.043e-02 5.167e-03 -1.982 -2.287 -0.305 -17.66 - CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 - CaOH+ 1.200e-08 9.980e-09 -7.921 -8.001 -0.080 (0) - CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) -H(0) 3.347e-39 - H2 1.674e-39 1.690e-39 -38.776 -38.772 0.004 28.61 -O(0) 2.889e-15 - O2 1.445e-15 1.458e-15 -14.840 -14.836 0.004 30.40 +Ca 1.493e-02 + Ca+2 1.100e-02 5.375e-03 -1.959 -2.270 -0.311 -17.65 + CaSO4 3.929e-03 3.946e-03 -2.406 -2.404 0.002 7.22 + CaOH+ 1.259e-08 1.043e-08 -7.900 -7.982 -0.082 (0) + CaHSO4+ 3.411e-09 2.826e-09 -8.467 -8.549 -0.082 (0) +H(0) 3.417e-39 + H2 1.709e-39 1.726e-39 -38.767 -38.763 0.004 28.61 +O(0) 2.882e-15 + O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -118.115 -118.199 -0.084 20.77 - H2S 0.000e+00 0.000e+00 -118.328 -118.324 0.004 36.27 - S-2 0.000e+00 0.000e+00 -123.739 -124.051 -0.312 (0) - (H2S)2 0.000e+00 0.000e+00 -237.929 -237.925 0.004 30.09 -S(6) 1.505e-02 - SO4-2 1.043e-02 5.067e-03 -1.982 -2.295 -0.314 21.14 - CaSO4 4.611e-03 4.656e-03 -2.336 -2.332 0.004 7.50 - HSO4- 5.088e-08 4.231e-08 -7.293 -7.374 -0.080 40.44 - CaHSO4+ 3.161e-09 2.629e-09 -8.500 -8.580 -0.080 (0) + HS- 0.000e+00 0.000e+00 -118.062 -118.148 -0.086 20.77 + H2S 0.000e+00 0.000e+00 -118.279 -118.275 0.004 36.27 + S-2 0.000e+00 0.000e+00 -123.680 -123.998 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -237.832 -237.827 0.004 30.09 +S(6) 1.493e-02 + SO4-2 1.100e-02 5.264e-03 -1.959 -2.279 -0.320 14.91 + CaSO4 3.929e-03 3.946e-03 -2.406 -2.404 0.002 7.22 + HSO4- 5.279e-08 4.374e-08 -7.277 -7.359 -0.082 40.44 + CaHSO4+ 3.411e-09 2.826e-09 -8.467 -8.549 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.30 -4.58 -4.28 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.67 -38.77 -3.10 H2 + Anhydrite -0.23 -4.55 -4.31 CaSO4 + Gypsum 0.00 -4.55 -4.55 CaSO4:2H2O + H2(g) -35.66 -38.76 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -117.33 -125.27 -7.94 H2S + H2S(g) -117.28 -125.22 -7.94 H2S O2(g) -11.94 -14.84 -2.89 O2 - Sulfur -87.58 -82.70 4.88 S + Sulfur -87.54 -82.66 4.88 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -207,74 +207,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.29 -4.58 -4.29 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 +Anhydrite -0.22 -4.55 -4.33 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.55 -4.55 1.000e+00 1.986e+00 9.856e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.509e-02 1.456e-02 - S 1.509e-02 1.456e-02 + Ca 1.497e-02 1.444e-02 + S 1.497e-02 1.444e-02 ----------------------------Description of solution---------------------------- - pH = 7.052 Charge balance - pe = 10.676 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 26°C) = 2545 - Density (g/cm³) = 0.99876 - Volume (L) = 0.96768 - Viscosity (mPa s) = 0.87847 + pH = 7.054 Charge balance + pe = 10.667 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 26°C) = 2539 + Density (g/cm³) = 0.99881 + Volume (L) = 0.96760 + Viscosity (mPa s) = 0.87919 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.180e-02 + Ionic strength (mol/kgw) = 4.379e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 26.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 - Total H = 1.070707e+02 - Total O = 5.359357e+01 + Total H = 1.070702e+02 + Total O = 5.359285e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.496e-07 1.231e-07 -6.825 -6.910 -0.085 -3.86 - H+ 1.030e-07 8.863e-08 -6.987 -7.052 -0.065 0.00 + OH- 1.509e-07 1.237e-07 -6.821 -6.908 -0.086 -3.86 + H+ 1.027e-07 8.823e-08 -6.988 -7.054 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 -Ca 1.509e-02 - Ca+2 1.045e-02 5.167e-03 -1.981 -2.287 -0.306 -17.65 - CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54 - CaOH+ 1.163e-08 9.671e-09 -7.934 -8.015 -0.080 (0) - CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0) -H(0) 4.857e-39 - H2 2.429e-39 2.452e-39 -38.615 -38.610 0.004 28.60 -O(0) 2.878e-15 - O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.48 +Ca 1.497e-02 + Ca+2 1.095e-02 5.349e-03 -1.961 -2.272 -0.311 -17.64 + CaSO4 4.023e-03 4.041e-03 -2.395 -2.393 0.002 7.32 + CaOH+ 1.214e-08 1.006e-08 -7.916 -7.997 -0.082 (0) + CaHSO4+ 3.566e-09 2.955e-09 -8.448 -8.529 -0.082 (0) +H(0) 4.996e-39 + H2 2.498e-39 2.523e-39 -38.602 -38.598 0.004 28.60 +O(0) 2.885e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 30.48 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.584 -117.669 -0.085 20.81 - H2S 0.000e+00 0.000e+00 -117.797 -117.793 0.004 36.51 - S-2 0.000e+00 0.000e+00 -123.192 -123.505 -0.313 (0) - (H2S)2 0.000e+00 0.000e+00 -236.857 -236.853 0.004 30.05 -S(6) 1.509e-02 - SO4-2 1.045e-02 5.066e-03 -1.981 -2.295 -0.314 21.26 - CaSO4 4.645e-03 4.690e-03 -2.333 -2.329 0.004 7.54 - HSO4- 5.369e-08 4.462e-08 -7.270 -7.350 -0.080 40.50 - CaHSO4+ 3.335e-09 2.772e-09 -8.477 -8.557 -0.080 (0) + HS- 0.000e+00 0.000e+00 -117.520 -117.607 -0.086 20.82 + H2S 0.000e+00 0.000e+00 -117.737 -117.732 0.004 36.51 + S-2 0.000e+00 0.000e+00 -123.122 -123.441 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -236.736 -236.732 0.004 30.05 +S(6) 1.497e-02 + SO4-2 1.095e-02 5.240e-03 -1.961 -2.281 -0.320 15.04 + CaSO4 4.023e-03 4.041e-03 -2.395 -2.393 0.002 7.32 + HSO4- 5.545e-08 4.594e-08 -7.256 -7.338 -0.082 40.51 + CaHSO4+ 3.566e-09 2.955e-09 -8.448 -8.529 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(299 K, 1 atm) - Anhydrite -0.29 -4.58 -4.29 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.51 -38.61 -3.10 H2 + Anhydrite -0.22 -4.55 -4.33 CaSO4 + Gypsum 0.00 -4.55 -4.55 CaSO4:2H2O + H2(g) -35.49 -38.60 -3.10 H2 H2O(g) -1.48 -0.00 1.48 H2O - H2S(g) -116.79 -124.72 -7.93 H2S + H2S(g) -116.73 -124.66 -7.93 H2S O2(g) -11.94 -14.84 -2.90 O2 - Sulfur -87.20 -82.34 4.86 S + Sulfur -87.15 -82.29 4.86 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -290,74 +290,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.28 -4.58 -4.30 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 +Anhydrite -0.21 -4.56 -4.35 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.56 -4.56 1.000e+00 1.986e+00 9.855e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.514e-02 1.460e-02 - S 1.514e-02 1.460e-02 + Ca 1.501e-02 1.448e-02 + S 1.501e-02 1.448e-02 ----------------------------Description of solution---------------------------- - pH = 7.039 Charge balance - pe = 10.607 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 27°C) = 2606 - Density (g/cm³) = 0.99849 - Volume (L) = 0.96794 - Viscosity (mPa s) = 0.85911 + pH = 7.041 Charge balance + pe = 10.597 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 27°C) = 2584 + Density (g/cm³) = 0.99854 + Volume (L) = 0.96787 + Viscosity (mPa s) = 0.85981 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.185e-02 + Ionic strength (mol/kgw) = 4.357e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 27.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070708e+02 - Total O = 5.359383e+01 + Iterations = 16 + Total H = 1.070703e+02 + Total O = 5.359308e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.564e-07 1.287e-07 -6.806 -6.891 -0.085 -3.83 - H+ 1.063e-07 9.144e-08 -6.974 -7.039 -0.065 0.00 + OH- 1.575e-07 1.292e-07 -6.803 -6.889 -0.086 -3.82 + H+ 1.060e-07 9.107e-08 -6.975 -7.041 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 -Ca 1.514e-02 - Ca+2 1.046e-02 5.166e-03 -1.980 -2.287 -0.306 -17.64 - CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 - CaOH+ 1.128e-08 9.371e-09 -7.948 -8.028 -0.080 (0) - CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) -H(0) 7.029e-39 - H2 3.515e-39 3.549e-39 -38.454 -38.450 0.004 28.60 -O(0) 2.867e-15 - O2 1.434e-15 1.448e-15 -14.844 -14.839 0.004 30.55 +Ca 1.501e-02 + Ca+2 1.089e-02 5.323e-03 -1.963 -2.274 -0.311 -17.63 + CaSO4 4.117e-03 4.136e-03 -2.385 -2.383 0.002 7.42 + CaOH+ 1.170e-08 9.697e-09 -7.932 -8.013 -0.082 (0) + CaHSO4+ 3.727e-09 3.088e-09 -8.429 -8.510 -0.082 (0) +H(0) 7.302e-39 + H2 3.651e-39 3.688e-39 -38.438 -38.433 0.004 28.60 +O(0) 2.875e-15 + O2 1.437e-15 1.452e-15 -14.842 -14.838 0.004 30.55 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -117.058 -117.143 -0.085 20.85 - H2S 0.000e+00 0.000e+00 -117.270 -117.265 0.004 36.75 - S-2 0.000e+00 0.000e+00 -122.649 -122.963 -0.313 (0) - (H2S)2 0.000e+00 0.000e+00 -235.792 -235.787 0.004 30.00 -S(6) 1.514e-02 - SO4-2 1.046e-02 5.065e-03 -1.980 -2.295 -0.315 21.37 - CaSO4 4.677e-03 4.722e-03 -2.330 -2.326 0.004 7.57 - HSO4- 5.663e-08 4.705e-08 -7.247 -7.327 -0.080 40.57 - CaHSO4+ 3.517e-09 2.922e-09 -8.454 -8.534 -0.080 (0) + HS- 0.000e+00 0.000e+00 -116.979 -117.065 -0.086 20.86 + H2S 0.000e+00 0.000e+00 -117.194 -117.189 0.004 36.75 + S-2 0.000e+00 0.000e+00 -122.565 -122.883 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -235.640 -235.636 0.004 30.00 +S(6) 1.501e-02 + SO4-2 1.089e-02 5.215e-03 -1.963 -2.283 -0.320 15.17 + CaSO4 4.117e-03 4.136e-03 -2.385 -2.383 0.002 7.42 + HSO4- 5.824e-08 4.825e-08 -7.235 -7.317 -0.082 40.57 + CaHSO4+ 3.727e-09 3.088e-09 -8.429 -8.510 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(300 K, 1 atm) - Anhydrite -0.28 -4.58 -4.30 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.34 -38.45 -3.11 H2 + Anhydrite -0.21 -4.56 -4.35 CaSO4 + Gypsum 0.00 -4.56 -4.56 CaSO4:2H2O + H2(g) -35.33 -38.43 -3.11 H2 H2O(g) -1.45 -0.00 1.45 H2O - H2S(g) -116.25 -124.18 -7.93 H2S + H2S(g) -116.17 -124.11 -7.93 H2S O2(g) -11.93 -14.84 -2.91 O2 - Sulfur -86.81 -81.97 4.84 S + Sulfur -86.75 -81.91 4.84 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -373,74 +373,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.27 -4.58 -4.31 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 +Anhydrite -0.20 -4.56 -4.36 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.56 -4.56 1.000e+00 1.985e+00 9.855e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.518e-02 1.464e-02 - S 1.518e-02 1.464e-02 + Ca 1.505e-02 1.451e-02 + S 1.505e-02 1.451e-02 ----------------------------Description of solution---------------------------- - pH = 7.025 Charge balance - pe = 10.539 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 28°C) = 2667 - Density (g/cm³) = 0.99821 - Volume (L) = 0.96822 - Viscosity (mPa s) = 0.84043 + pH = 7.027 Charge balance + pe = 10.527 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 28°C) = 2627 + Density (g/cm³) = 0.99827 + Volume (L) = 0.96815 + Viscosity (mPa s) = 0.84110 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.189e-02 + Ionic strength (mol/kgw) = 4.334e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 28.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.070710e+02 - Total O = 5.359407e+01 + Iterations = 19 + Total H = 1.070705e+02 + Total O = 5.359329e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.634e-07 1.344e-07 -6.787 -6.872 -0.085 -3.79 - H+ 1.096e-07 9.432e-08 -6.960 -7.025 -0.065 0.00 + OH- 1.644e-07 1.349e-07 -6.784 -6.870 -0.086 -3.79 + H+ 1.094e-07 9.398e-08 -6.961 -7.027 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.08 -Ca 1.518e-02 - Ca+2 1.047e-02 5.164e-03 -1.980 -2.287 -0.307 -17.63 - CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 - CaOH+ 1.094e-08 9.082e-09 -7.961 -8.042 -0.081 (0) - CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) -H(0) 1.011e-38 - H2 5.056e-39 5.105e-39 -38.296 -38.292 0.004 28.60 -O(0) 2.877e-15 - O2 1.439e-15 1.452e-15 -14.842 -14.838 0.004 30.63 +Ca 1.505e-02 + Ca+2 1.084e-02 5.296e-03 -1.965 -2.276 -0.311 -17.62 + CaSO4 4.212e-03 4.231e-03 -2.376 -2.374 0.002 7.52 + CaOH+ 1.128e-08 9.348e-09 -7.948 -8.029 -0.082 (0) + CaHSO4+ 3.893e-09 3.226e-09 -8.410 -8.491 -0.082 (0) +H(0) 1.061e-38 + H2 5.307e-39 5.360e-39 -38.275 -38.271 0.004 28.60 +O(0) 2.879e-15 + O2 1.440e-15 1.454e-15 -14.842 -14.837 0.004 30.63 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.541 -116.626 -0.085 20.89 - H2S 0.000e+00 0.000e+00 -116.752 -116.748 0.004 36.98 - S-2 0.000e+00 0.000e+00 -122.116 -122.430 -0.314 (0) - (H2S)2 0.000e+00 0.000e+00 -234.746 -234.742 0.004 29.96 -S(6) 1.518e-02 - SO4-2 1.047e-02 5.063e-03 -1.980 -2.296 -0.316 21.48 - CaSO4 4.708e-03 4.754e-03 -2.327 -2.323 0.004 7.61 - HSO4- 5.973e-08 4.961e-08 -7.224 -7.304 -0.081 40.63 - CaHSO4+ 3.708e-09 3.080e-09 -8.431 -8.511 -0.081 (0) + HS- 0.000e+00 0.000e+00 -116.446 -116.532 -0.086 20.90 + H2S 0.000e+00 0.000e+00 -116.660 -116.655 0.004 36.98 + S-2 0.000e+00 0.000e+00 -122.017 -122.335 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -234.561 -234.557 0.004 29.96 +S(6) 1.505e-02 + SO4-2 1.084e-02 5.189e-03 -1.965 -2.285 -0.320 15.29 + CaSO4 4.212e-03 4.231e-03 -2.376 -2.374 0.002 7.52 + HSO4- 6.114e-08 5.066e-08 -7.214 -7.295 -0.082 40.63 + CaHSO4+ 3.893e-09 3.226e-09 -8.410 -8.491 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(301 K, 1 atm) - Anhydrite -0.27 -4.58 -4.31 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.18 -38.29 -3.11 H2 + Anhydrite -0.20 -4.56 -4.36 CaSO4 + Gypsum 0.00 -4.56 -4.56 CaSO4:2H2O + H2(g) -35.16 -38.27 -3.11 H2 H2O(g) -1.43 -0.00 1.43 H2O - H2S(g) -115.72 -123.65 -7.93 H2S + H2S(g) -115.63 -123.56 -7.93 H2S O2(g) -11.92 -14.84 -2.91 O2 - Sulfur -86.43 -81.62 4.81 S + Sulfur -86.36 -81.55 4.81 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -456,74 +456,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.26 -4.58 -4.32 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 +Anhydrite -0.19 -4.57 -4.38 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.57 -4.57 1.000e+00 1.985e+00 9.855e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.522e-02 1.468e-02 - S 1.522e-02 1.468e-02 + Ca 1.508e-02 1.455e-02 + S 1.508e-02 1.455e-02 ----------------------------Description of solution---------------------------- - pH = 7.012 Charge balance - pe = 10.472 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 29°C) = 2727 - Density (g/cm³) = 0.99793 - Volume (L) = 0.96850 - Viscosity (mPa s) = 0.82239 + pH = 7.013 Charge balance + pe = 10.458 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 29°C) = 2670 + Density (g/cm³) = 0.99798 + Volume (L) = 0.96843 + Viscosity (mPa s) = 0.82304 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.193e-02 + Ionic strength (mol/kgw) = 4.310e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 29.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.208e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070712e+02 - Total O = 5.359429e+01 + Iterations = 16 + Total H = 1.070706e+02 + Total O = 5.359349e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.706e-07 1.403e-07 -6.768 -6.853 -0.085 -3.76 - H+ 1.131e-07 9.726e-08 -6.947 -7.012 -0.065 0.00 + OH- 1.715e-07 1.407e-07 -6.766 -6.852 -0.086 -3.76 + H+ 1.129e-07 9.697e-08 -6.947 -7.013 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 -Ca 1.522e-02 - Ca+2 1.048e-02 5.161e-03 -1.980 -2.287 -0.308 -17.61 - CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 - CaOH+ 1.060e-08 8.803e-09 -7.975 -8.055 -0.081 (0) - CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) -H(0) 1.452e-38 - H2 7.258e-39 7.329e-39 -38.139 -38.135 0.004 28.60 -O(0) 2.886e-15 - O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 30.70 +Ca 1.508e-02 + Ca+2 1.078e-02 5.268e-03 -1.968 -2.278 -0.311 -17.61 + CaSO4 4.306e-03 4.326e-03 -2.366 -2.364 0.002 7.62 + CaOH+ 1.088e-08 9.012e-09 -7.964 -8.045 -0.082 (0) + CaHSO4+ 4.065e-09 3.368e-09 -8.391 -8.473 -0.082 (0) +H(0) 1.540e-38 + H2 7.702e-39 7.779e-39 -38.113 -38.109 0.004 28.60 +O(0) 2.877e-15 + O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 30.70 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -116.027 -116.112 -0.085 20.93 - H2S 0.000e+00 0.000e+00 -116.237 -116.233 0.004 37.21 - S-2 0.000e+00 0.000e+00 -121.586 -121.901 -0.315 (0) - (H2S)2 0.000e+00 0.000e+00 -233.706 -233.702 0.004 29.91 -S(6) 1.522e-02 - SO4-2 1.048e-02 5.060e-03 -1.980 -2.296 -0.316 21.58 - CaSO4 4.738e-03 4.783e-03 -2.324 -2.320 0.004 7.64 - HSO4- 6.298e-08 5.228e-08 -7.201 -7.282 -0.081 40.69 - CaHSO4+ 3.908e-09 3.244e-09 -8.408 -8.489 -0.081 (0) + HS- 0.000e+00 0.000e+00 -115.915 -116.001 -0.086 20.94 + H2S 0.000e+00 0.000e+00 -116.128 -116.123 0.004 37.21 + S-2 0.000e+00 0.000e+00 -121.471 -121.789 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -233.487 -233.482 0.004 29.91 +S(6) 1.508e-02 + SO4-2 1.078e-02 5.162e-03 -1.968 -2.287 -0.320 15.40 + CaSO4 4.306e-03 4.326e-03 -2.366 -2.364 0.002 7.62 + HSO4- 6.418e-08 5.318e-08 -7.193 -7.274 -0.082 40.69 + CaHSO4+ 4.065e-09 3.368e-09 -8.391 -8.473 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(302 K, 1 atm) - Anhydrite -0.26 -4.58 -4.32 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -35.03 -38.13 -3.11 H2 + Anhydrite -0.19 -4.57 -4.38 CaSO4 + Gypsum 0.00 -4.57 -4.57 CaSO4:2H2O + H2(g) -35.00 -38.11 -3.11 H2 H2O(g) -1.40 -0.00 1.40 H2O - H2S(g) -115.20 -123.12 -7.93 H2S + H2S(g) -115.09 -123.01 -7.93 H2S O2(g) -11.92 -14.84 -2.92 O2 - Sulfur -86.05 -81.27 4.79 S + Sulfur -85.97 -81.18 4.79 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -539,74 +539,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.25 -4.58 -4.33 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 +Anhydrite -0.18 -4.57 -4.39 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.57 -4.57 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.526e-02 1.471e-02 - S 1.526e-02 1.471e-02 + Ca 1.511e-02 1.458e-02 + S 1.511e-02 1.458e-02 ----------------------------Description of solution---------------------------- - pH = 6.999 Charge balance - pe = 10.404 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 30°C) = 2788 - Density (g/cm³) = 0.99763 - Volume (L) = 0.96879 - Viscosity (mPa s) = 0.80498 + pH = 7.000 Charge balance + pe = 10.389 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 30°C) = 2712 + Density (g/cm³) = 0.99768 + Volume (L) = 0.96872 + Viscosity (mPa s) = 0.80560 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.196e-02 + Ionic strength (mol/kgw) = 4.285e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 30.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070713e+02 - Total O = 5.359450e+01 + Iterations = 18 + Total H = 1.070707e+02 + Total O = 5.359368e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.781e-07 1.463e-07 -6.749 -6.835 -0.085 -3.73 - H+ 1.166e-07 1.003e-07 -6.933 -6.999 -0.066 0.00 + OH- 1.788e-07 1.467e-07 -6.748 -6.834 -0.086 -3.73 + H+ 1.165e-07 1.000e-07 -6.934 -7.000 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.09 -Ca 1.526e-02 - Ca+2 1.049e-02 5.158e-03 -1.979 -2.288 -0.308 -17.61 - CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 - CaOH+ 1.028e-08 8.533e-09 -7.988 -8.069 -0.081 (0) - CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) -H(0) 2.087e-38 - H2 1.044e-38 1.054e-38 -37.981 -37.977 0.004 28.60 -O(0) 2.871e-15 - O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 30.77 +Ca 1.511e-02 + Ca+2 1.071e-02 5.239e-03 -1.970 -2.281 -0.311 -17.60 + CaSO4 4.401e-03 4.420e-03 -2.356 -2.355 0.002 7.71 + CaOH+ 1.048e-08 8.688e-09 -7.979 -8.061 -0.082 (0) + CaHSO4+ 4.242e-09 3.515e-09 -8.372 -8.454 -0.082 (0) +H(0) 2.225e-38 + H2 1.113e-38 1.124e-38 -37.954 -37.949 0.004 28.60 +O(0) 2.886e-15 + O2 1.443e-15 1.457e-15 -14.841 -14.836 0.004 30.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.510 -115.595 -0.085 20.97 - H2S 0.000e+00 0.000e+00 -115.719 -115.715 0.004 37.42 - S-2 0.000e+00 0.000e+00 -121.053 -121.368 -0.315 (0) - (H2S)2 0.000e+00 0.000e+00 -232.659 -232.655 0.004 29.87 -S(6) 1.526e-02 - SO4-2 1.049e-02 5.056e-03 -1.979 -2.296 -0.317 21.68 - CaSO4 4.766e-03 4.812e-03 -2.322 -2.318 0.004 7.68 - HSO4- 6.639e-08 5.509e-08 -7.178 -7.259 -0.081 40.74 - CaHSO4+ 4.117e-09 3.416e-09 -8.385 -8.466 -0.081 (0) + HS- 0.000e+00 0.000e+00 -115.392 -115.478 -0.086 20.97 + H2S 0.000e+00 0.000e+00 -115.603 -115.598 0.004 37.42 + S-2 0.000e+00 0.000e+00 -120.932 -121.250 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -232.427 -232.422 0.004 29.87 +S(6) 1.511e-02 + SO4-2 1.071e-02 5.134e-03 -1.970 -2.290 -0.319 15.51 + CaSO4 4.401e-03 4.420e-03 -2.356 -2.355 0.002 7.71 + HSO4- 6.735e-08 5.581e-08 -7.172 -7.253 -0.082 40.75 + CaHSO4+ 4.242e-09 3.515e-09 -8.372 -8.454 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(303 K, 1 atm) - Anhydrite -0.25 -4.58 -4.33 CaSO4 - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.87 -37.98 -3.11 H2 + Anhydrite -0.18 -4.57 -4.39 CaSO4 + Gypsum 0.00 -4.57 -4.57 CaSO4:2H2O + H2(g) -34.84 -37.95 -3.11 H2 H2O(g) -1.38 -0.00 1.38 H2O - H2S(g) -114.67 -122.59 -7.93 H2S + H2S(g) -114.55 -122.48 -7.93 H2S O2(g) -11.91 -14.84 -2.93 O2 - Sulfur -85.68 -80.91 4.77 S + Sulfur -85.59 -80.82 4.77 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -622,74 +622,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.24 -4.58 -4.35 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.853e-01 +Anhydrite -0.16 -4.58 -4.41 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.529e-02 1.475e-02 - S 1.529e-02 1.475e-02 + Ca 1.514e-02 1.461e-02 + S 1.514e-02 1.461e-02 ----------------------------Description of solution---------------------------- pH = 6.986 Charge balance - pe = 10.338 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 31°C) = 2849 - Density (g/cm³) = 0.99733 - Volume (L) = 0.96909 - Viscosity (mPa s) = 0.78815 + pe = 10.320 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 31°C) = 2753 + Density (g/cm³) = 0.99738 + Volume (L) = 0.96903 + Viscosity (mPa s) = 0.78874 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.198e-02 + Ionic strength (mol/kgw) = 4.259e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 31.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070714e+02 - Total O = 5.359469e+01 + Iterations = 16 + Total H = 1.070709e+02 + Total O = 5.359385e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.858e-07 1.526e-07 -6.731 -6.816 -0.085 -3.71 - H+ 1.202e-07 1.033e-07 -6.920 -6.986 -0.066 0.00 + OH- 1.863e-07 1.529e-07 -6.730 -6.816 -0.086 -3.70 + H+ 1.201e-07 1.032e-07 -6.920 -6.986 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.10 -Ca 1.529e-02 - Ca+2 1.050e-02 5.153e-03 -1.979 -2.288 -0.309 -17.60 - CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 - CaOH+ 9.972e-09 8.273e-09 -8.001 -8.082 -0.081 (0) - CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) -H(0) 2.975e-38 - H2 1.488e-38 1.502e-38 -37.827 -37.823 0.004 28.60 -O(0) 2.892e-15 - O2 1.446e-15 1.460e-15 -14.840 -14.836 0.004 30.84 +Ca 1.514e-02 + Ca+2 1.065e-02 5.209e-03 -1.973 -2.283 -0.311 -17.59 + CaSO4 4.495e-03 4.515e-03 -2.347 -2.345 0.002 7.80 + CaOH+ 1.011e-08 8.376e-09 -7.995 -8.077 -0.082 (0) + CaHSO4+ 4.424e-09 3.667e-09 -8.354 -8.436 -0.082 (0) +H(0) 3.220e-38 + H2 1.610e-38 1.626e-38 -37.793 -37.789 0.004 28.60 +O(0) 2.870e-15 + O2 1.435e-15 1.449e-15 -14.843 -14.839 0.004 30.84 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -115.007 -115.092 -0.085 21.00 - H2S 0.000e+00 0.000e+00 -115.215 -115.210 0.004 37.64 - S-2 0.000e+00 0.000e+00 -120.534 -120.850 -0.316 (0) - (H2S)2 0.000e+00 0.000e+00 -231.641 -231.636 0.004 29.82 -S(6) 1.529e-02 - SO4-2 1.050e-02 5.052e-03 -1.979 -2.297 -0.318 21.77 - CaSO4 4.792e-03 4.839e-03 -2.319 -2.315 0.004 7.71 - HSO4- 6.997e-08 5.804e-08 -7.155 -7.236 -0.081 40.80 - CaHSO4+ 4.335e-09 3.596e-09 -8.363 -8.444 -0.081 (0) + HS- 0.000e+00 0.000e+00 -114.865 -114.951 -0.086 21.01 + H2S 0.000e+00 0.000e+00 -115.074 -115.070 0.004 37.64 + S-2 0.000e+00 0.000e+00 -120.390 -120.708 -0.318 (0) + (H2S)2 0.000e+00 0.000e+00 -231.360 -231.356 0.004 29.82 +S(6) 1.514e-02 + SO4-2 1.065e-02 5.105e-03 -1.973 -2.292 -0.319 15.61 + CaSO4 4.495e-03 4.515e-03 -2.347 -2.345 0.002 7.80 + HSO4- 7.065e-08 5.855e-08 -7.151 -7.232 -0.082 40.80 + CaHSO4+ 4.424e-09 3.667e-09 -8.354 -8.436 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(304 K, 1 atm) - Anhydrite -0.24 -4.58 -4.35 CaSO4 + Anhydrite -0.16 -4.58 -4.41 CaSO4 Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -34.71 -37.82 -3.11 H2 + H2(g) -34.68 -37.79 -3.11 H2 H2O(g) -1.35 -0.00 1.35 H2O - H2S(g) -114.15 -122.08 -7.93 H2S - O2(g) -11.90 -14.84 -2.93 O2 - Sulfur -85.31 -80.56 4.74 S + H2S(g) -114.01 -121.94 -7.93 H2S + O2(g) -11.91 -14.84 -2.93 O2 + Sulfur -85.20 -80.46 4.74 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -705,74 +705,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.23 -4.59 -4.36 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 +Anhydrite -0.15 -4.58 -4.43 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.58 -4.58 1.000e+00 1.985e+00 9.854e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.532e-02 1.477e-02 - S 1.532e-02 1.477e-02 + Ca 1.517e-02 1.463e-02 + S 1.517e-02 1.463e-02 ----------------------------Description of solution---------------------------- pH = 6.973 Charge balance - pe = 10.271 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 32°C) = 2910 - Density (g/cm³) = 0.99702 - Volume (L) = 0.96940 - Viscosity (mPa s) = 0.77188 + pe = 10.253 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 32°C) = 2793 + Density (g/cm³) = 0.99706 + Volume (L) = 0.96934 + Viscosity (mPa s) = 0.77244 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.200e-02 + Ionic strength (mol/kgw) = 4.232e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 32.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070715e+02 - Total O = 5.359486e+01 + Iterations = 16 + Total H = 1.070710e+02 + Total O = 5.359400e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.938e-07 1.591e-07 -6.713 -6.798 -0.086 -3.68 - H+ 1.239e-07 1.065e-07 -6.907 -6.973 -0.066 0.00 + OH- 1.941e-07 1.592e-07 -6.712 -6.798 -0.086 -3.68 + H+ 1.238e-07 1.064e-07 -6.907 -6.973 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 -Ca 1.532e-02 - Ca+2 1.050e-02 5.148e-03 -1.979 -2.288 -0.309 -17.59 - CaSO4 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74 - CaOH+ 9.673e-09 8.021e-09 -8.014 -8.096 -0.081 (0) - CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) -H(0) 4.261e-38 - H2 2.131e-38 2.151e-38 -37.672 -37.667 0.004 28.60 -O(0) 2.873e-15 - O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.91 +Ca 1.517e-02 + Ca+2 1.058e-02 5.178e-03 -1.976 -2.286 -0.310 -17.59 + CaSO4 4.589e-03 4.609e-03 -2.338 -2.336 0.002 7.88 + CaOH+ 9.742e-09 8.075e-09 -8.011 -8.093 -0.082 (0) + CaHSO4+ 4.613e-09 3.823e-09 -8.336 -8.418 -0.082 (0) +H(0) 4.626e-38 + H2 2.313e-38 2.336e-38 -37.636 -37.632 0.004 28.60 +O(0) 2.879e-15 + O2 1.439e-15 1.454e-15 -14.842 -14.838 0.004 30.91 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -114.495 -114.581 -0.086 21.04 - H2S 0.000e+00 0.000e+00 -114.702 -114.697 0.004 37.85 - S-2 0.000e+00 0.000e+00 -120.006 -120.323 -0.316 (0) - (H2S)2 0.000e+00 0.000e+00 -230.605 -230.601 0.004 29.78 -S(6) 1.532e-02 - SO4-2 1.050e-02 5.047e-03 -1.979 -2.297 -0.318 21.85 - CaSO4 4.818e-03 4.864e-03 -2.317 -2.313 0.004 7.74 - HSO4- 7.372e-08 6.113e-08 -7.132 -7.214 -0.081 40.85 - CaHSO4+ 4.563e-09 3.784e-09 -8.341 -8.422 -0.081 (0) + HS- 0.000e+00 0.000e+00 -114.350 -114.436 -0.086 21.04 + H2S 0.000e+00 0.000e+00 -114.557 -114.553 0.004 37.85 + S-2 0.000e+00 0.000e+00 -119.860 -120.178 -0.317 (0) + (H2S)2 0.000e+00 0.000e+00 -230.316 -230.312 0.004 29.78 +S(6) 1.517e-02 + SO4-2 1.058e-02 5.076e-03 -1.976 -2.295 -0.319 15.70 + CaSO4 4.589e-03 4.609e-03 -2.338 -2.336 0.002 7.88 + HSO4- 7.410e-08 6.141e-08 -7.130 -7.212 -0.082 40.85 + CaHSO4+ 4.613e-09 3.823e-09 -8.336 -8.418 -0.082 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(305 K, 1 atm) - Anhydrite -0.23 -4.59 -4.36 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.55 -37.67 -3.12 H2 + Anhydrite -0.15 -4.58 -4.43 CaSO4 + Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O + H2(g) -34.52 -37.63 -3.12 H2 H2O(g) -1.33 -0.00 1.33 H2O - H2S(g) -113.63 -121.55 -7.92 H2S + H2S(g) -113.48 -121.41 -7.92 H2S O2(g) -11.90 -14.84 -2.94 O2 - Sulfur -84.93 -80.21 4.72 S + Sulfur -84.82 -80.10 4.72 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -788,34 +788,34 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.22 -4.59 -4.37 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 +Anhydrite -0.14 -4.59 -4.44 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.534e-02 1.480e-02 - S 1.534e-02 1.480e-02 + Ca 1.519e-02 1.465e-02 + S 1.519e-02 1.465e-02 ----------------------------Description of solution---------------------------- pH = 6.960 Charge balance - pe = 10.206 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 33°C) = 2971 - Density (g/cm³) = 0.99669 - Volume (L) = 0.96972 - Viscosity (mPa s) = 0.75615 + pe = 10.185 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 33°C) = 2832 + Density (g/cm³) = 0.99674 + Volume (L) = 0.96965 + Viscosity (mPa s) = 0.75668 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.201e-02 + Ionic strength (mol/kgw) = 4.204e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 33.00 - Electrical balance (eq) = -1.207e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070716e+02 - Total O = 5.359501e+01 + Iterations = 16 + Total H = 1.070710e+02 + Total O = 5.359414e+01 ----------------------------Distribution of species---------------------------- @@ -825,37 +825,37 @@ Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 OH- 2.020e-07 1.658e-07 -6.695 -6.780 -0.086 -3.66 H+ 1.276e-07 1.097e-07 -6.894 -6.960 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.11 -Ca 1.534e-02 - Ca+2 1.050e-02 5.143e-03 -1.979 -2.289 -0.310 -17.58 - CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77 - CaOH+ 9.384e-09 7.779e-09 -8.028 -8.109 -0.081 (0) - CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0) -H(0) 6.053e-38 - H2 3.026e-38 3.056e-38 -37.519 -37.515 0.004 28.60 -O(0) 2.888e-15 - O2 1.444e-15 1.458e-15 -14.840 -14.836 0.004 30.97 +Ca 1.519e-02 + Ca+2 1.051e-02 5.146e-03 -1.978 -2.289 -0.310 -17.58 + CaSO4 4.683e-03 4.703e-03 -2.330 -2.328 0.002 7.97 + CaOH+ 9.392e-09 7.785e-09 -8.027 -8.109 -0.081 (0) + CaHSO4+ 4.807e-09 3.984e-09 -8.318 -8.400 -0.081 (0) +H(0) 6.647e-38 + H2 3.324e-38 3.356e-38 -37.478 -37.474 0.004 28.60 +O(0) 2.871e-15 + O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 30.97 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.998 -114.083 -0.086 21.07 - H2S 0.000e+00 0.000e+00 -114.202 -114.198 0.004 38.05 - S-2 0.000e+00 0.000e+00 -119.493 -119.810 -0.317 (0) - (H2S)2 0.000e+00 0.000e+00 -229.596 -229.592 0.004 29.73 -S(6) 1.534e-02 - SO4-2 1.050e-02 5.042e-03 -1.979 -2.297 -0.319 21.92 - CaSO4 4.841e-03 4.889e-03 -2.315 -2.311 0.004 7.77 - HSO4- 7.765e-08 6.436e-08 -7.110 -7.191 -0.081 40.90 - CaHSO4+ 4.801e-09 3.980e-09 -8.319 -8.400 -0.081 (0) + HS- 0.000e+00 0.000e+00 -113.834 -113.920 -0.086 21.07 + H2S 0.000e+00 0.000e+00 -114.039 -114.035 0.004 38.05 + S-2 0.000e+00 0.000e+00 -119.329 -119.647 -0.317 (0) + (H2S)2 0.000e+00 0.000e+00 -229.270 -229.266 0.004 29.73 +S(6) 1.519e-02 + SO4-2 1.051e-02 5.045e-03 -1.978 -2.297 -0.319 15.79 + CaSO4 4.683e-03 4.703e-03 -2.330 -2.328 0.002 7.97 + HSO4- 7.769e-08 6.440e-08 -7.110 -7.191 -0.081 40.90 + CaHSO4+ 4.807e-09 3.984e-09 -8.318 -8.400 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(306 K, 1 atm) - Anhydrite -0.22 -4.59 -4.37 CaSO4 + Anhydrite -0.14 -4.59 -4.44 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.40 -37.51 -3.12 H2 + H2(g) -34.36 -37.47 -3.12 H2 H2O(g) -1.30 -0.00 1.30 H2O - H2S(g) -113.12 -121.04 -7.92 H2S + H2S(g) -112.96 -120.88 -7.92 H2S O2(g) -11.89 -14.84 -2.95 O2 - Sulfur -84.57 -79.87 4.70 S + Sulfur -84.44 -79.74 4.70 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -871,74 +871,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.21 -4.59 -4.38 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 +Anhydrite -0.13 -4.59 -4.46 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.537e-02 1.482e-02 - S 1.537e-02 1.482e-02 + Ca 1.521e-02 1.467e-02 + S 1.521e-02 1.467e-02 ----------------------------Description of solution---------------------------- pH = 6.947 Charge balance - pe = 10.139 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 34°C) = 3031 - Density (g/cm³) = 0.99636 - Volume (L) = 0.97005 - Viscosity (mPa s) = 0.74093 + pe = 10.118 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 34°C) = 2870 + Density (g/cm³) = 0.99641 + Volume (L) = 0.96998 + Viscosity (mPa s) = 0.74143 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.201e-02 + Ionic strength (mol/kgw) = 4.175e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 34.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070717e+02 - Total O = 5.359514e+01 + Iterations = 16 + Total H = 1.070711e+02 + Total O = 5.359426e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.104e-07 1.727e-07 -6.677 -6.763 -0.086 -3.64 - H+ 1.315e-07 1.129e-07 -6.881 -6.947 -0.066 0.00 + OH- 2.102e-07 1.726e-07 -6.677 -6.763 -0.086 -3.64 + H+ 1.315e-07 1.130e-07 -6.881 -6.947 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 -Ca 1.537e-02 - Ca+2 1.050e-02 5.137e-03 -1.979 -2.289 -0.311 -17.58 - CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 - CaOH+ 9.105e-09 7.545e-09 -8.041 -8.122 -0.082 (0) - CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) -H(0) 8.628e-38 - H2 4.314e-38 4.356e-38 -37.365 -37.361 0.004 28.60 -O(0) 2.869e-15 - O2 1.434e-15 1.448e-15 -14.843 -14.839 0.004 31.04 +Ca 1.521e-02 + Ca+2 1.044e-02 5.114e-03 -1.981 -2.291 -0.310 -17.58 + CaSO4 4.776e-03 4.796e-03 -2.321 -2.319 0.002 8.05 + CaOH+ 9.054e-09 7.506e-09 -8.043 -8.125 -0.081 (0) + CaHSO4+ 5.006e-09 4.150e-09 -8.300 -8.382 -0.081 (0) +H(0) 9.522e-38 + H2 4.761e-38 4.807e-38 -37.322 -37.318 0.004 28.60 +O(0) 2.866e-15 + O2 1.433e-15 1.447e-15 -14.844 -14.840 0.004 31.04 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -113.493 -113.579 -0.086 21.10 - H2S 0.000e+00 0.000e+00 -113.696 -113.692 0.004 38.25 - S-2 0.000e+00 0.000e+00 -118.972 -119.289 -0.318 (0) - (H2S)2 0.000e+00 0.000e+00 -228.574 -228.570 0.004 29.68 -S(6) 1.537e-02 - SO4-2 1.050e-02 5.036e-03 -1.979 -2.298 -0.319 21.99 - CaSO4 4.864e-03 4.911e-03 -2.313 -2.309 0.004 7.80 - HSO4- 8.176e-08 6.775e-08 -7.087 -7.169 -0.082 40.95 - CaHSO4+ 5.049e-09 4.184e-09 -8.297 -8.378 -0.082 (0) + HS- 0.000e+00 0.000e+00 -113.323 -113.409 -0.086 21.10 + H2S 0.000e+00 0.000e+00 -113.526 -113.522 0.004 38.25 + S-2 0.000e+00 0.000e+00 -118.803 -119.120 -0.317 (0) + (H2S)2 0.000e+00 0.000e+00 -228.234 -228.230 0.004 29.68 +S(6) 1.521e-02 + SO4-2 1.044e-02 5.014e-03 -1.981 -2.300 -0.318 15.88 + CaSO4 4.776e-03 4.796e-03 -2.321 -2.319 0.002 8.05 + HSO4- 8.143e-08 6.751e-08 -7.089 -7.171 -0.081 40.95 + CaHSO4+ 5.006e-09 4.150e-09 -8.300 -8.382 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(307 K, 1 atm) - Anhydrite -0.21 -4.59 -4.38 CaSO4 + Anhydrite -0.13 -4.59 -4.46 CaSO4 Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.24 -37.36 -3.12 H2 + H2(g) -34.20 -37.32 -3.12 H2 H2O(g) -1.28 -0.00 1.28 H2O - H2S(g) -112.60 -120.53 -7.92 H2S + H2S(g) -112.43 -120.36 -7.92 H2S O2(g) -11.89 -14.84 -2.95 O2 - Sulfur -84.20 -79.52 4.68 S + Sulfur -84.07 -79.39 4.68 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -954,74 +954,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.20 -4.59 -4.39 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.852e-01 +Anhydrite -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.539e-02 1.484e-02 - S 1.539e-02 1.484e-02 + Ca 1.523e-02 1.469e-02 + S 1.523e-02 1.469e-02 ----------------------------Description of solution---------------------------- - pH = 6.935 Charge balance - pe = 10.074 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 35°C) = 3092 - Density (g/cm³) = 0.99603 - Volume (L) = 0.97038 - Viscosity (mPa s) = 0.72620 + pH = 6.934 Charge balance + pe = 10.052 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 35°C) = 2907 + Density (g/cm³) = 0.99607 + Volume (L) = 0.97031 + Viscosity (mPa s) = 0.72667 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.200e-02 + Ionic strength (mol/kgw) = 4.146e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 35.00 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070718e+02 - Total O = 5.359525e+01 + Iterations = 19 + Total H = 1.070712e+02 + Total O = 5.359437e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.192e-07 1.798e-07 -6.659 -6.745 -0.086 -3.62 - H+ 1.354e-07 1.163e-07 -6.868 -6.935 -0.066 0.00 + OH- 2.186e-07 1.795e-07 -6.660 -6.746 -0.086 -3.62 + H+ 1.355e-07 1.164e-07 -6.868 -6.934 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.12 -Ca 1.539e-02 - Ca+2 1.050e-02 5.130e-03 -1.979 -2.290 -0.311 -17.57 - CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83 - CaOH+ 8.836e-09 7.319e-09 -8.054 -8.136 -0.082 (0) - CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) -H(0) 1.222e-37 - H2 6.111e-38 6.170e-38 -37.214 -37.210 0.004 28.60 -O(0) 2.873e-15 - O2 1.437e-15 1.451e-15 -14.843 -14.838 0.004 31.10 +Ca 1.523e-02 + Ca+2 1.036e-02 5.080e-03 -1.984 -2.294 -0.310 -17.58 + CaSO4 4.869e-03 4.890e-03 -2.313 -2.311 0.002 8.13 + CaOH+ 8.728e-09 7.237e-09 -8.059 -8.140 -0.081 (0) + CaHSO4+ 5.212e-09 4.321e-09 -8.283 -8.364 -0.081 (0) +H(0) 1.356e-37 + H2 6.782e-38 6.847e-38 -37.169 -37.164 0.004 28.60 +O(0) 2.878e-15 + O2 1.439e-15 1.453e-15 -14.842 -14.838 0.004 31.10 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.998 -113.084 -0.086 21.12 - H2S 0.000e+00 0.000e+00 -113.200 -113.196 0.004 38.44 - S-2 0.000e+00 0.000e+00 -118.462 -118.780 -0.318 (0) - (H2S)2 0.000e+00 0.000e+00 -227.572 -227.568 0.004 29.63 -S(6) 1.539e-02 - SO4-2 1.050e-02 5.029e-03 -1.979 -2.299 -0.320 22.06 - CaSO4 4.885e-03 4.932e-03 -2.311 -2.307 0.004 7.83 - HSO4- 8.607e-08 7.130e-08 -7.065 -7.147 -0.082 40.99 - CaHSO4+ 5.308e-09 4.397e-09 -8.275 -8.357 -0.082 (0) + HS- 0.000e+00 0.000e+00 -112.821 -112.907 -0.086 21.12 + H2S 0.000e+00 0.000e+00 -113.021 -113.017 0.004 38.44 + S-2 0.000e+00 0.000e+00 -118.287 -118.603 -0.316 (0) + (H2S)2 0.000e+00 0.000e+00 -227.216 -227.212 0.004 29.63 +S(6) 1.523e-02 + SO4-2 1.036e-02 4.982e-03 -1.984 -2.303 -0.318 15.95 + CaSO4 4.869e-03 4.890e-03 -2.313 -2.311 0.002 8.13 + HSO4- 8.533e-08 7.075e-08 -7.069 -7.150 -0.081 40.99 + CaHSO4+ 5.212e-09 4.321e-09 -8.283 -8.364 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(308 K, 1 atm) - Anhydrite -0.20 -4.59 -4.39 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -34.09 -37.21 -3.12 H2 + Anhydrite -0.12 -4.60 -4.48 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -34.04 -37.16 -3.12 H2 H2O(g) -1.26 -0.00 1.26 H2O - H2S(g) -112.10 -120.02 -7.92 H2S + H2S(g) -111.92 -119.84 -7.92 H2S O2(g) -11.88 -14.84 -2.96 O2 - Sulfur -83.83 -79.18 4.66 S + Sulfur -83.70 -79.04 4.66 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1037,74 +1037,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.19 -4.59 -4.40 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.11 -4.60 -4.49 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.540e-02 1.485e-02 - S 1.540e-02 1.485e-02 + Ca 1.525e-02 1.471e-02 + S 1.525e-02 1.471e-02 ----------------------------Description of solution---------------------------- - pH = 6.922 Charge balance - pe = 10.009 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 36°C) = 3152 - Density (g/cm³) = 0.99568 - Volume (L) = 0.97072 - Viscosity (mPa s) = 0.71194 + pH = 6.921 Charge balance + pe = 10.016 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 36°C) = 2944 + Density (g/cm³) = 0.99572 + Volume (L) = 0.97066 + Viscosity (mPa s) = 0.71238 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.199e-02 + Ionic strength (mol/kgw) = 4.115e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 36.00 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 18 - Total H = 1.070719e+02 - Total O = 5.359535e+01 + Iterations = 19 + Total H = 1.070713e+02 + Total O = 5.359446e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.282e-07 1.871e-07 -6.642 -6.728 -0.086 -3.60 - H+ 1.394e-07 1.196e-07 -6.856 -6.922 -0.066 0.00 + OH- 2.272e-07 1.866e-07 -6.644 -6.729 -0.085 -3.61 + H+ 1.396e-07 1.200e-07 -6.855 -6.921 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.13 -Ca 1.540e-02 - Ca+2 1.050e-02 5.122e-03 -1.979 -2.291 -0.312 -17.57 - CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 - CaOH+ 8.576e-09 7.102e-09 -8.067 -8.149 -0.082 (0) - CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) -H(0) 1.729e-37 - H2 8.645e-38 8.729e-38 -37.063 -37.059 0.004 28.60 -O(0) 2.872e-15 - O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.16 +Ca 1.525e-02 + Ca+2 1.029e-02 5.046e-03 -1.988 -2.297 -0.309 -17.58 + CaSO4 4.961e-03 4.982e-03 -2.304 -2.303 0.002 8.21 + CaOH+ 8.415e-09 6.978e-09 -8.075 -8.156 -0.081 (0) + CaHSO4+ 5.423e-09 4.497e-09 -8.266 -8.347 -0.081 (0) +H(0) 1.687e-37 + H2 8.437e-38 8.517e-38 -37.074 -37.070 0.004 28.60 +O(0) 3.769e-15 + O2 1.885e-15 1.903e-15 -14.725 -14.721 0.004 31.16 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -112.505 -112.592 -0.086 21.15 - H2S 0.000e+00 0.000e+00 -112.705 -112.701 0.004 38.63 - S-2 0.000e+00 0.000e+00 -117.953 -118.272 -0.319 (0) - (H2S)2 0.000e+00 0.000e+00 -226.574 -226.570 0.004 29.58 -S(6) 1.540e-02 - SO4-2 1.050e-02 5.021e-03 -1.979 -2.299 -0.320 22.12 - CaSO4 4.905e-03 4.952e-03 -2.309 -2.305 0.004 7.86 - HSO4- 9.058e-08 7.501e-08 -7.043 -7.125 -0.082 41.04 - CaHSO4+ 5.578e-09 4.619e-09 -8.254 -8.335 -0.082 (0) + HS- 0.000e+00 0.000e+00 -112.554 -112.639 -0.085 21.15 + H2S 0.000e+00 0.000e+00 -112.752 -112.748 0.004 38.63 + S-2 0.000e+00 0.000e+00 -118.005 -118.321 -0.316 (0) + (H2S)2 0.000e+00 0.000e+00 -226.667 -226.663 0.004 29.58 +S(6) 1.525e-02 + SO4-2 1.029e-02 4.949e-03 -1.988 -2.305 -0.318 16.03 + CaSO4 4.961e-03 4.982e-03 -2.304 -2.303 0.002 8.21 + HSO4- 8.938e-08 7.412e-08 -7.049 -7.130 -0.081 41.03 + CaHSO4+ 5.423e-09 4.497e-09 -8.266 -8.347 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(309 K, 1 atm) - Anhydrite -0.19 -4.59 -4.40 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.94 -37.06 -3.12 H2 + Anhydrite -0.11 -4.60 -4.49 CaSO4 + Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O + H2(g) -33.95 -37.07 -3.12 H2 H2O(g) -1.23 -0.00 1.23 H2O - H2S(g) -111.59 -119.51 -7.92 H2S - O2(g) -11.88 -14.84 -2.96 O2 - Sulfur -83.47 -78.84 4.63 S + H2S(g) -111.64 -119.56 -7.92 H2S + O2(g) -11.76 -14.72 -2.96 O2 + Sulfur -83.51 -78.87 4.63 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1120,74 +1120,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.18 -4.59 -4.42 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.10 -4.61 -4.51 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.541e-02 1.487e-02 - S 1.541e-02 1.487e-02 + Ca 1.526e-02 1.472e-02 + S 1.526e-02 1.472e-02 ----------------------------Description of solution---------------------------- - pH = 6.910 Charge balance - pe = -1.778 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 37°C) = 3213 - Density (g/cm³) = 0.99532 - Volume (L) = 0.97107 - Viscosity (mPa s) = 0.69812 + pH = 6.908 Charge balance + pe = 9.920 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 37°C) = 2979 + Density (g/cm³) = 0.99536 + Volume (L) = 0.97101 + Viscosity (mPa s) = 0.69853 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.197e-02 + Ionic strength (mol/kgw) = 4.084e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 37.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 - Total H = 1.070719e+02 - Total O = 5.359542e+01 + Iterations = 19 + Total H = 1.070713e+02 + Total O = 5.359454e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.375e-07 1.947e-07 -6.624 -6.711 -0.086 -3.59 - H+ 1.434e-07 1.231e-07 -6.843 -6.910 -0.066 0.00 + OH- 2.361e-07 1.940e-07 -6.627 -6.712 -0.085 -3.59 + H+ 1.437e-07 1.235e-07 -6.842 -6.908 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 -Ca 1.541e-02 - Ca+2 1.049e-02 5.114e-03 -1.979 -2.291 -0.312 -17.57 - CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 - CaOH+ 8.325e-09 6.892e-09 -8.080 -8.162 -0.082 (0) - CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) -H(0) 6.798e-14 - H2 3.399e-14 3.432e-14 -13.469 -13.464 0.004 28.60 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -61.733 -61.729 0.004 31.22 -S(-2) 9.482e-19 - HS- 5.803e-19 4.757e-19 -18.236 -18.323 -0.086 21.17 - H2S 3.679e-19 3.715e-19 -18.434 -18.430 0.004 38.82 - S-2 2.144e-24 1.029e-24 -23.669 -23.988 -0.319 (0) - (H2S)2 9.483e-39 9.575e-39 -38.023 -38.019 0.004 29.53 -S(6) 1.541e-02 - SO4-2 1.049e-02 5.013e-03 -1.979 -2.300 -0.321 22.17 - CaSO4 4.923e-03 4.971e-03 -2.308 -2.304 0.004 7.88 - HSO4- 9.530e-08 7.889e-08 -7.021 -7.103 -0.082 41.08 - CaHSO4+ 5.859e-09 4.850e-09 -8.232 -8.314 -0.082 (0) +Ca 1.526e-02 + Ca+2 1.021e-02 5.011e-03 -1.991 -2.300 -0.309 -17.58 + CaSO4 5.053e-03 5.074e-03 -2.296 -2.295 0.002 8.29 + CaOH+ 8.114e-09 6.730e-09 -8.091 -8.172 -0.081 (0) + CaHSO4+ 5.639e-09 4.677e-09 -8.249 -8.330 -0.081 (0) +H(0) 2.759e-37 + H2 1.380e-37 1.393e-37 -36.860 -36.856 0.004 28.60 +O(0) 2.842e-15 + O2 1.421e-15 1.435e-15 -14.847 -14.843 0.004 31.22 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -111.811 -111.896 -0.085 21.17 + H2S 0.000e+00 0.000e+00 -112.006 -112.002 0.004 38.82 + S-2 0.000e+00 0.000e+00 -117.247 -117.563 -0.316 (0) + (H2S)2 0.000e+00 0.000e+00 -225.167 -225.163 0.004 29.53 +S(6) 1.526e-02 + SO4-2 1.021e-02 4.915e-03 -1.991 -2.308 -0.317 16.09 + CaSO4 5.053e-03 5.074e-03 -2.296 -2.295 0.002 8.29 + HSO4- 9.360e-08 7.764e-08 -7.029 -7.110 -0.081 41.07 + CaHSO4+ 5.639e-09 4.677e-09 -8.249 -8.330 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(310 K, 1 atm) - Anhydrite -0.18 -4.59 -4.42 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -10.34 -13.46 -3.12 H2 + Anhydrite -0.10 -4.61 -4.51 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -33.73 -36.86 -3.12 H2 H2O(g) -1.21 -0.00 1.21 H2O - H2S(g) -17.31 -25.23 -7.92 H2S - O2(g) -58.76 -61.73 -2.97 O2 - Sulfur -12.78 -8.17 4.61 S + H2S(g) -110.89 -118.80 -7.92 H2S + O2(g) -11.87 -14.84 -2.97 O2 + Sulfur -82.96 -78.35 4.61 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1203,74 +1203,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.17 -4.59 -4.43 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.09 -4.61 -4.53 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.543e-02 1.488e-02 - S 1.543e-02 1.488e-02 + Ca 1.527e-02 1.473e-02 + S 1.527e-02 1.473e-02 ----------------------------Description of solution---------------------------- - pH = 6.898 Charge balance - pe = 9.881 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 38°C) = 3273 - Density (g/cm³) = 0.99496 - Volume (L) = 0.97143 - Viscosity (mPa s) = 0.68474 + pH = 6.896 Charge balance + pe = -1.765 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 38°C) = 3013 + Density (g/cm³) = 0.99500 + Volume (L) = 0.97136 + Viscosity (mPa s) = 0.68512 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.194e-02 + Ionic strength (mol/kgw) = 4.052e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 38.00 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070719e+02 - Total O = 5.359548e+01 + Iterations = 45 + Total H = 1.070714e+02 + Total O = 5.359461e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.471e-07 2.025e-07 -6.607 -6.694 -0.086 -3.58 - H+ 1.475e-07 1.266e-07 -6.831 -6.898 -0.066 0.00 + OH- 2.452e-07 2.015e-07 -6.610 -6.696 -0.085 -3.58 + H+ 1.480e-07 1.272e-07 -6.830 -6.896 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.14 -Ca 1.543e-02 - Ca+2 1.049e-02 5.105e-03 -1.979 -2.292 -0.313 -17.57 - CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 - CaOH+ 8.083e-09 6.689e-09 -8.092 -8.175 -0.082 (0) - CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) -H(0) 3.434e-37 - H2 1.717e-37 1.734e-37 -36.765 -36.761 0.004 28.59 -O(0) 2.874e-15 - O2 1.437e-15 1.451e-15 -14.842 -14.838 0.004 31.28 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.531 -111.618 -0.086 21.19 - H2S 0.000e+00 0.000e+00 -111.727 -111.723 0.004 39.00 - S-2 0.000e+00 0.000e+00 -116.948 -117.268 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -224.600 -224.596 0.004 29.47 -S(6) 1.543e-02 - SO4-2 1.049e-02 5.005e-03 -1.979 -2.301 -0.321 22.22 - CaSO4 4.940e-03 4.988e-03 -2.306 -2.302 0.004 7.91 - HSO4- 1.002e-07 8.295e-08 -6.999 -7.081 -0.082 41.12 - CaHSO4+ 6.152e-09 5.091e-09 -8.211 -8.293 -0.082 (0) +Ca 1.527e-02 + Ca+2 1.013e-02 4.976e-03 -1.994 -2.303 -0.309 -17.58 + CaSO4 5.144e-03 5.165e-03 -2.289 -2.287 0.002 8.36 + CaOH+ 7.823e-09 6.490e-09 -8.107 -8.188 -0.081 (0) + CaHSO4+ 5.862e-09 4.863e-09 -8.232 -8.313 -0.081 (0) +H(0) 6.796e-14 + H2 3.398e-14 3.430e-14 -13.469 -13.465 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -61.328 -61.324 0.004 31.28 +S(-2) 7.229e-19 + HS- 4.403e-19 3.618e-19 -18.356 -18.442 -0.085 21.19 + H2S 2.826e-19 2.853e-19 -18.549 -18.545 0.004 39.00 + S-2 1.667e-24 8.065e-25 -23.778 -24.093 -0.315 (0) + (H2S)2 5.709e-39 5.762e-39 -38.243 -38.239 0.004 29.47 +S(6) 1.527e-02 + SO4-2 1.013e-02 4.881e-03 -1.994 -2.311 -0.317 16.16 + CaSO4 5.144e-03 5.165e-03 -2.289 -2.287 0.002 8.36 + HSO4- 9.799e-08 8.129e-08 -7.009 -7.090 -0.081 41.11 + CaHSO4+ 5.862e-09 4.863e-09 -8.232 -8.313 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(311 K, 1 atm) - Anhydrite -0.17 -4.59 -4.43 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.64 -36.76 -3.13 H2 + Anhydrite -0.09 -4.61 -4.53 CaSO4 + Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O + H2(g) -10.34 -13.46 -3.13 H2 H2O(g) -1.18 -0.00 1.18 H2O - H2S(g) -110.60 -118.52 -7.92 H2S - O2(g) -11.86 -14.84 -2.97 O2 - Sulfur -82.76 -78.17 4.59 S + H2S(g) -17.42 -25.34 -7.92 H2S + O2(g) -58.35 -61.32 -2.97 O2 + Sulfur -12.87 -8.28 4.59 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1286,74 +1286,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.15 -4.59 -4.44 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.59 -4.59 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.08 -4.62 -4.54 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.543e-02 1.488e-02 - S 1.543e-02 1.488e-02 + Ca 1.528e-02 1.474e-02 + S 1.528e-02 1.474e-02 ----------------------------Description of solution---------------------------- - pH = 6.886 Charge balance - pe = 9.848 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 39°C) = 3333 - Density (g/cm³) = 0.99459 - Volume (L) = 0.97179 - Viscosity (mPa s) = 0.67177 + pH = 6.883 Charge balance + pe = 10.253 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 39°C) = 3046 + Density (g/cm³) = 0.99462 + Volume (L) = 0.97173 + Viscosity (mPa s) = 0.67212 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.191e-02 + Ionic strength (mol/kgw) = 4.019e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 39.00 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070720e+02 - Total O = 5.359552e+01 + Iterations = 34 + Total H = 1.070714e+02 + Total O = 5.359465e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.570e-07 2.105e-07 -6.590 -6.677 -0.087 -3.56 - H+ 1.517e-07 1.301e-07 -6.819 -6.886 -0.067 0.00 + OH- 2.546e-07 2.093e-07 -6.594 -6.679 -0.085 -3.57 + H+ 1.523e-07 1.309e-07 -6.817 -6.883 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.15 -Ca 1.543e-02 - Ca+2 1.048e-02 5.095e-03 -1.980 -2.293 -0.313 -17.57 - CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94 - CaOH+ 7.850e-09 6.494e-09 -8.105 -8.187 -0.082 (0) - CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0) -H(0) 4.196e-37 - H2 2.098e-37 2.118e-37 -36.678 -36.674 0.004 28.59 -O(0) 3.801e-15 - O2 1.901e-15 1.919e-15 -14.721 -14.717 0.004 31.34 +Ca 1.528e-02 + Ca+2 1.005e-02 4.939e-03 -1.998 -2.306 -0.308 -17.58 + CaSO4 5.234e-03 5.256e-03 -2.281 -2.279 0.002 8.44 + CaOH+ 7.544e-09 6.260e-09 -8.122 -8.203 -0.081 (0) + CaHSO4+ 6.090e-09 5.053e-09 -8.215 -8.296 -0.081 (0) +H(0) 6.552e-38 + H2 3.276e-38 3.307e-38 -37.485 -37.481 0.004 28.59 +O(0) 2.018e-13 + O2 1.009e-13 1.018e-13 -12.996 -12.992 0.004 31.34 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -111.291 -111.378 -0.087 21.21 - H2S 0.000e+00 0.000e+00 -111.485 -111.481 0.004 39.18 - S-2 0.000e+00 0.000e+00 -116.693 -117.013 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -224.107 -224.103 0.004 29.42 -S(6) 1.543e-02 - SO4-2 1.048e-02 4.995e-03 -1.980 -2.301 -0.322 22.26 - CaSO4 4.955e-03 5.003e-03 -2.305 -2.301 0.004 7.94 - HSO4- 1.054e-07 8.720e-08 -6.977 -7.060 -0.082 41.15 - CaHSO4+ 6.456e-09 5.341e-09 -8.190 -8.272 -0.082 (0) + HS- 0.000e+00 0.000e+00 -114.530 -114.615 -0.085 21.21 + H2S 0.000e+00 0.000e+00 -114.720 -114.716 0.004 39.18 + S-2 0.000e+00 0.000e+00 -119.937 -120.252 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -230.577 -230.573 0.004 29.42 +S(6) 1.528e-02 + SO4-2 1.005e-02 4.846e-03 -1.998 -2.315 -0.317 16.22 + CaSO4 5.234e-03 5.256e-03 -2.281 -2.279 0.002 8.44 + HSO4- 1.025e-07 8.509e-08 -6.989 -7.070 -0.081 41.15 + CaHSO4+ 6.090e-09 5.053e-09 -8.215 -8.296 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(312 K, 1 atm) - Anhydrite -0.15 -4.59 -4.44 CaSO4 - Gypsum 0.00 -4.59 -4.59 CaSO4:2H2O - H2(g) -33.55 -36.67 -3.13 H2 + Anhydrite -0.08 -4.62 -4.54 CaSO4 + Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O + H2(g) -34.35 -37.48 -3.13 H2 H2O(g) -1.16 -0.00 1.16 H2O - H2S(g) -110.35 -118.26 -7.92 H2S - O2(g) -11.74 -14.72 -2.98 O2 - Sulfur -82.58 -78.01 4.57 S + H2S(g) -113.58 -121.50 -7.92 H2S + O2(g) -10.01 -12.99 -2.98 O2 + Sulfur -85.01 -80.44 4.57 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1369,74 +1369,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.14 -4.60 -4.45 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.07 -4.63 -4.56 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.544e-02 1.489e-02 - S 1.544e-02 1.489e-02 + Ca 1.529e-02 1.475e-02 + S 1.529e-02 1.475e-02 ----------------------------Description of solution---------------------------- - pH = 6.874 Charge balance - pe = 9.754 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 40°C) = 3392 - Density (g/cm³) = 0.99421 - Volume (L) = 0.97216 - Viscosity (mPa s) = 0.65919 + pH = 6.871 Charge balance + pe = 9.728 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 40°C) = 3078 + Density (g/cm³) = 0.99424 + Volume (L) = 0.97210 + Viscosity (mPa s) = 0.65951 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.187e-02 + Ionic strength (mol/kgw) = 3.986e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 40.00 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 - Total H = 1.070720e+02 - Total O = 5.359555e+01 + Iterations = 19 + Total H = 1.070714e+02 + Total O = 5.359469e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.671e-07 2.188e-07 -6.573 -6.660 -0.087 -3.55 - H+ 1.559e-07 1.338e-07 -6.807 -6.874 -0.067 0.00 + OH- 2.643e-07 2.173e-07 -6.578 -6.663 -0.085 -3.56 + H+ 1.567e-07 1.347e-07 -6.805 -6.871 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 -Ca 1.544e-02 - Ca+2 1.047e-02 5.085e-03 -1.980 -2.294 -0.314 -17.57 - CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 - CaOH+ 7.624e-09 6.306e-09 -8.118 -8.200 -0.082 (0) - CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) -H(0) 6.742e-37 - H2 3.371e-37 3.404e-37 -36.472 -36.468 0.004 28.59 -O(0) 2.894e-15 - O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.40 +Ca 1.529e-02 + Ca+2 9.964e-03 4.902e-03 -2.002 -2.310 -0.308 -17.58 + CaSO4 5.324e-03 5.346e-03 -2.274 -2.272 0.002 8.51 + CaOH+ 7.275e-09 6.038e-09 -8.138 -8.219 -0.081 (0) + CaHSO4+ 6.323e-09 5.248e-09 -8.199 -8.280 -0.081 (0) +H(0) 7.728e-37 + H2 3.864e-37 3.900e-37 -36.413 -36.409 0.004 28.59 +O(0) 2.879e-15 + O2 1.440e-15 1.453e-15 -14.842 -14.838 0.004 31.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.575 -110.662 -0.087 21.23 - H2S 0.000e+00 0.000e+00 -110.767 -110.763 0.004 39.35 - S-2 0.000e+00 0.000e+00 -115.961 -116.281 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -222.662 -222.658 0.004 29.37 -S(6) 1.544e-02 - SO4-2 1.047e-02 4.985e-03 -1.980 -2.302 -0.322 22.30 - CaSO4 4.969e-03 5.017e-03 -2.304 -2.300 0.004 7.96 - HSO4- 1.108e-07 9.163e-08 -6.956 -7.038 -0.082 41.19 - CaHSO4+ 6.773e-09 5.602e-09 -8.169 -8.252 -0.082 (0) + HS- 0.000e+00 0.000e+00 -110.353 -110.438 -0.085 21.23 + H2S 0.000e+00 0.000e+00 -110.540 -110.536 0.004 39.35 + S-2 0.000e+00 0.000e+00 -115.746 -116.061 -0.315 (0) + (H2S)2 0.000e+00 0.000e+00 -222.208 -222.204 0.004 29.37 +S(6) 1.529e-02 + SO4-2 9.964e-03 4.811e-03 -2.002 -2.318 -0.316 16.27 + CaSO4 5.324e-03 5.346e-03 -2.274 -2.272 0.002 8.51 + HSO4- 1.073e-07 8.904e-08 -6.969 -7.050 -0.081 41.19 + CaHSO4+ 6.323e-09 5.248e-09 -8.199 -8.280 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(313 K, 1 atm) - Anhydrite -0.14 -4.60 -4.45 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.34 -36.47 -3.13 H2 + Anhydrite -0.07 -4.63 -4.56 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -33.28 -36.41 -3.13 H2 H2O(g) -1.14 -0.00 1.14 H2O - H2S(g) -109.62 -117.54 -7.92 H2S + H2S(g) -109.39 -117.31 -7.92 H2S O2(g) -11.85 -14.84 -2.98 O2 - Sulfur -82.05 -77.51 4.55 S + Sulfur -81.89 -77.34 4.55 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1452,74 +1452,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.13 -4.60 -4.46 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.06 -4.63 -4.58 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.544e-02 1.489e-02 - S 1.544e-02 1.489e-02 + Ca 1.529e-02 1.475e-02 + S 1.529e-02 1.475e-02 ----------------------------Description of solution---------------------------- - pH = 6.862 Charge balance - pe = 9.691 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 41°C) = 3452 - Density (g/cm³) = 0.99382 - Volume (L) = 0.97254 - Viscosity (mPa s) = 0.64699 + pH = 6.858 Charge balance + pe = 9.664 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 41°C) = 3109 + Density (g/cm³) = 0.99386 + Volume (L) = 0.97248 + Viscosity (mPa s) = 0.64728 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.182e-02 + Ionic strength (mol/kgw) = 3.952e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 41.00 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070720e+02 - Total O = 5.359556e+01 + Iterations = 22 + Total H = 1.070714e+02 + Total O = 5.359471e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.776e-07 2.273e-07 -6.557 -6.643 -0.087 -3.55 - H+ 1.603e-07 1.374e-07 -6.795 -6.862 -0.067 0.00 + OH- 2.741e-07 2.255e-07 -6.562 -6.647 -0.085 -3.56 + H+ 1.611e-07 1.386e-07 -6.793 -6.858 -0.066 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.16 -Ca 1.544e-02 - Ca+2 1.046e-02 5.074e-03 -1.981 -2.295 -0.314 -17.57 - CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 - CaOH+ 7.407e-09 6.124e-09 -8.130 -8.213 -0.083 (0) - CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) -H(0) 9.453e-37 - H2 4.727e-37 4.772e-37 -36.325 -36.321 0.004 28.59 -O(0) 2.881e-15 - O2 1.441e-15 1.455e-15 -14.841 -14.837 0.004 31.46 +Ca 1.529e-02 + Ca+2 9.879e-03 4.865e-03 -2.005 -2.313 -0.308 -17.58 + CaSO4 5.412e-03 5.434e-03 -2.267 -2.265 0.002 8.58 + CaOH+ 7.016e-09 5.824e-09 -8.154 -8.235 -0.081 (0) + CaHSO4+ 6.563e-09 5.448e-09 -8.183 -8.264 -0.081 (0) +H(0) 1.088e-36 + H2 5.438e-37 5.487e-37 -36.265 -36.261 0.004 28.59 +O(0) 2.872e-15 + O2 1.436e-15 1.449e-15 -14.843 -14.839 0.004 31.46 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -110.095 -110.182 -0.087 21.25 - H2S 0.000e+00 0.000e+00 -110.285 -110.280 0.004 39.52 - S-2 0.000e+00 0.000e+00 -115.465 -115.786 -0.321 (0) - (H2S)2 0.000e+00 0.000e+00 -221.689 -221.685 0.004 29.31 -S(6) 1.544e-02 - SO4-2 1.046e-02 4.975e-03 -1.981 -2.303 -0.323 22.33 - CaSO4 4.982e-03 5.030e-03 -2.303 -2.298 0.004 7.99 - HSO4- 1.164e-07 9.626e-08 -6.934 -7.017 -0.083 41.22 - CaHSO4+ 7.102e-09 5.872e-09 -8.149 -8.231 -0.083 (0) + HS- 0.000e+00 0.000e+00 -109.869 -109.954 -0.085 21.24 + H2S 0.000e+00 0.000e+00 -110.053 -110.049 0.004 39.52 + S-2 0.000e+00 0.000e+00 -115.247 -115.562 -0.314 (0) + (H2S)2 0.000e+00 0.000e+00 -221.225 -221.221 0.004 29.31 +S(6) 1.529e-02 + SO4-2 9.879e-03 4.775e-03 -2.005 -2.321 -0.316 16.32 + CaSO4 5.412e-03 5.434e-03 -2.267 -2.265 0.002 8.58 + HSO4- 1.122e-07 9.314e-08 -6.950 -7.031 -0.081 41.22 + CaHSO4+ 6.563e-09 5.448e-09 -8.183 -8.264 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(314 K, 1 atm) - Anhydrite -0.13 -4.60 -4.46 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.19 -36.32 -3.13 H2 + Anhydrite -0.06 -4.63 -4.58 CaSO4 + Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + H2(g) -33.13 -36.26 -3.13 H2 H2O(g) -1.12 -0.00 1.12 H2O - H2S(g) -109.13 -117.04 -7.92 H2S + H2S(g) -108.90 -116.81 -7.92 H2S O2(g) -11.85 -14.84 -2.99 O2 - Sulfur -81.70 -77.17 4.53 S + Sulfur -81.53 -77.00 4.53 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1535,74 +1535,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.12 -4.60 -4.48 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.05 -4.64 -4.59 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.64 -4.64 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.544e-02 1.489e-02 - S 1.544e-02 1.489e-02 + Ca 1.529e-02 1.475e-02 + S 1.529e-02 1.475e-02 ----------------------------Description of solution---------------------------- - pH = 6.850 Charge balance - pe = 9.628 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 42°C) = 3511 - Density (g/cm³) = 0.99343 - Volume (L) = 0.97293 - Viscosity (mPa s) = 0.63516 + pH = 6.846 Charge balance + pe = 9.600 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 42°C) = 3139 + Density (g/cm³) = 0.99346 + Volume (L) = 0.97287 + Viscosity (mPa s) = 0.63541 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.177e-02 + Ionic strength (mol/kgw) = 3.917e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 42.00 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070720e+02 - Total O = 5.359555e+01 + Iterations = 18 + Total H = 1.070714e+02 + Total O = 5.359471e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.884e-07 2.361e-07 -6.540 -6.627 -0.087 -3.54 - H+ 1.646e-07 1.412e-07 -6.783 -6.850 -0.067 0.00 + OH- 2.843e-07 2.339e-07 -6.546 -6.631 -0.085 -3.55 + H+ 1.657e-07 1.425e-07 -6.781 -6.846 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.17 -Ca 1.544e-02 - Ca+2 1.044e-02 5.063e-03 -1.981 -2.296 -0.314 -17.57 - CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 - CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) - CaOH+ 7.197e-09 5.949e-09 -8.143 -8.226 -0.083 (0) -H(0) 1.318e-36 - H2 6.588e-37 6.652e-37 -36.181 -36.177 0.004 28.59 -O(0) 2.890e-15 - O2 1.445e-15 1.459e-15 -14.840 -14.836 0.004 31.51 +Ca 1.529e-02 + Ca+2 9.792e-03 4.827e-03 -2.009 -2.316 -0.307 -17.59 + CaSO4 5.500e-03 5.522e-03 -2.260 -2.258 0.002 8.64 + CaHSO4+ 6.807e-09 5.652e-09 -8.167 -8.248 -0.081 (0) + CaOH+ 6.767e-09 5.619e-09 -8.170 -8.250 -0.081 (0) +H(0) 1.533e-36 + H2 7.665e-37 7.735e-37 -36.115 -36.112 0.004 28.59 +O(0) 2.840e-15 + O2 1.420e-15 1.433e-15 -14.848 -14.844 0.004 31.51 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.625 -109.712 -0.087 21.26 - H2S 0.000e+00 0.000e+00 -109.812 -109.808 0.004 39.69 - S-2 0.000e+00 0.000e+00 -114.980 -115.301 -0.321 (0) - (H2S)2 0.000e+00 0.000e+00 -220.735 -220.731 0.004 29.26 -S(6) 1.544e-02 - SO4-2 1.044e-02 4.964e-03 -1.981 -2.304 -0.323 22.35 - CaSO4 4.993e-03 5.042e-03 -2.302 -2.297 0.004 8.01 - HSO4- 1.223e-07 1.011e-07 -6.913 -6.995 -0.083 41.26 - CaHSO4+ 7.443e-09 6.153e-09 -8.128 -8.211 -0.083 (0) + HS- 0.000e+00 0.000e+00 -109.381 -109.466 -0.085 21.26 + H2S 0.000e+00 0.000e+00 -109.562 -109.558 0.004 39.69 + S-2 0.000e+00 0.000e+00 -114.745 -115.059 -0.314 (0) + (H2S)2 0.000e+00 0.000e+00 -220.235 -220.231 0.004 29.26 +S(6) 1.529e-02 + SO4-2 9.792e-03 4.738e-03 -2.009 -2.324 -0.315 16.36 + CaSO4 5.500e-03 5.522e-03 -2.260 -2.258 0.002 8.64 + HSO4- 1.173e-07 9.741e-08 -6.931 -7.011 -0.081 41.25 + CaHSO4+ 6.807e-09 5.652e-09 -8.167 -8.248 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(315 K, 1 atm) - Anhydrite -0.12 -4.60 -4.48 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -33.05 -36.18 -3.13 H2 + Anhydrite -0.05 -4.64 -4.59 CaSO4 + Gypsum 0.00 -4.64 -4.64 CaSO4:2H2O + H2(g) -32.98 -36.11 -3.13 H2 H2O(g) -1.09 -0.00 1.09 H2O - H2S(g) -108.65 -116.56 -7.92 H2S - O2(g) -11.84 -14.84 -2.99 O2 - Sulfur -81.36 -76.85 4.51 S + H2S(g) -108.40 -116.31 -7.92 H2S + O2(g) -11.85 -14.84 -2.99 O2 + Sulfur -81.17 -76.67 4.51 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1618,74 +1618,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.11 -4.60 -4.49 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.04 -4.65 -4.61 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.65 -4.65 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.543e-02 1.488e-02 - S 1.543e-02 1.488e-02 + Ca 1.529e-02 1.475e-02 + S 1.529e-02 1.475e-02 ----------------------------Description of solution---------------------------- - pH = 6.839 Charge balance - pe = 9.566 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 43°C) = 3569 - Density (g/cm³) = 0.99302 - Volume (L) = 0.97332 - Viscosity (mPa s) = 0.62367 + pH = 6.834 Charge balance + pe = 9.539 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 43°C) = 3168 + Density (g/cm³) = 0.99306 + Volume (L) = 0.97326 + Viscosity (mPa s) = 0.62389 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.171e-02 + Ionic strength (mol/kgw) = 3.882e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 43.00 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070720e+02 - Total O = 5.359552e+01 + Iterations = 19 + Total H = 1.070714e+02 + Total O = 5.359470e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.996e-07 2.452e-07 -6.523 -6.611 -0.087 -3.54 - H+ 1.691e-07 1.450e-07 -6.772 -6.839 -0.067 0.00 + OH- 2.947e-07 2.426e-07 -6.531 -6.615 -0.085 -3.55 + H+ 1.703e-07 1.465e-07 -6.769 -6.834 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.18 -Ca 1.543e-02 - Ca+2 1.043e-02 5.051e-03 -1.982 -2.297 -0.315 -17.57 - CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 - CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) - CaOH+ 6.994e-09 5.780e-09 -8.155 -8.238 -0.083 (0) -H(0) 1.840e-36 - H2 9.199e-37 9.288e-37 -36.036 -36.032 0.004 28.59 -O(0) 2.877e-15 - O2 1.439e-15 1.452e-15 -14.842 -14.838 0.004 31.57 +Ca 1.529e-02 + Ca+2 9.704e-03 4.788e-03 -2.013 -2.320 -0.307 -17.59 + CaSO4 5.587e-03 5.609e-03 -2.253 -2.251 0.002 8.71 + CaHSO4+ 7.058e-09 5.862e-09 -8.151 -8.232 -0.081 (0) + CaOH+ 6.528e-09 5.422e-09 -8.185 -8.266 -0.081 (0) +H(0) 2.125e-36 + H2 1.063e-36 1.072e-36 -35.974 -35.970 0.004 28.59 +O(0) 2.889e-15 + O2 1.445e-15 1.458e-15 -14.840 -14.836 0.004 31.57 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -109.151 -109.238 -0.087 21.28 - H2S 0.000e+00 0.000e+00 -109.336 -109.332 0.004 39.86 - S-2 0.000e+00 0.000e+00 -114.490 -114.812 -0.322 (0) - (H2S)2 0.000e+00 0.000e+00 -219.774 -219.770 0.004 29.20 -S(6) 1.543e-02 - SO4-2 1.043e-02 4.952e-03 -1.982 -2.305 -0.323 22.38 - CaSO4 5.003e-03 5.052e-03 -2.301 -2.297 0.004 8.04 - HSO4- 1.284e-07 1.061e-07 -6.891 -6.974 -0.083 41.29 - CaHSO4+ 7.798e-09 6.445e-09 -8.108 -8.191 -0.083 (0) + HS- 0.000e+00 0.000e+00 -108.922 -109.006 -0.085 21.27 + H2S 0.000e+00 0.000e+00 -109.099 -109.096 0.004 39.86 + S-2 0.000e+00 0.000e+00 -114.272 -114.585 -0.313 (0) + (H2S)2 0.000e+00 0.000e+00 -219.302 -219.298 0.004 29.20 +S(6) 1.529e-02 + SO4-2 9.704e-03 4.701e-03 -2.013 -2.328 -0.315 16.40 + CaSO4 5.587e-03 5.609e-03 -2.253 -2.251 0.002 8.71 + HSO4- 1.226e-07 1.018e-07 -6.911 -6.992 -0.081 41.28 + CaHSO4+ 7.058e-09 5.862e-09 -8.151 -8.232 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(316 K, 1 atm) - Anhydrite -0.11 -4.60 -4.49 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -32.90 -36.03 -3.13 H2 + Anhydrite -0.04 -4.65 -4.61 CaSO4 + Gypsum 0.00 -4.65 -4.65 CaSO4:2H2O + H2(g) -32.84 -35.97 -3.13 H2 H2O(g) -1.07 -0.00 1.07 H2O - H2S(g) -108.16 -116.08 -7.92 H2S + H2S(g) -107.93 -115.84 -7.92 H2S O2(g) -11.84 -14.84 -3.00 O2 - Sulfur -81.01 -76.52 4.49 S + Sulfur -80.83 -76.35 4.49 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1701,74 +1701,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.10 -4.60 -4.50 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.60 -4.60 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.03 -4.65 -4.63 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.542e-02 1.488e-02 - S 1.542e-02 1.488e-02 + Ca 1.529e-02 1.474e-02 + S 1.529e-02 1.474e-02 ----------------------------Description of solution---------------------------- - pH = 6.827 Charge balance - pe = 9.503 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 44°C) = 3628 - Density (g/cm³) = 0.99261 - Volume (L) = 0.97372 - Viscosity (mPa s) = 0.61252 + pH = 6.822 Charge balance + pe = 9.475 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 44°C) = 3195 + Density (g/cm³) = 0.99265 + Volume (L) = 0.97367 + Viscosity (mPa s) = 0.61271 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.165e-02 + Ionic strength (mol/kgw) = 3.846e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 44.00 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 - Total H = 1.070719e+02 - Total O = 5.359548e+01 + Iterations = 18 + Total H = 1.070714e+02 + Total O = 5.359468e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.111e-07 2.545e-07 -6.507 -6.594 -0.087 -3.53 - H+ 1.736e-07 1.488e-07 -6.760 -6.827 -0.067 0.00 + OH- 3.054e-07 2.515e-07 -6.515 -6.600 -0.084 -3.55 + H+ 1.750e-07 1.506e-07 -6.757 -6.822 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 -Ca 1.542e-02 - Ca+2 1.041e-02 5.038e-03 -1.982 -2.298 -0.315 -17.57 - CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 - CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) - CaOH+ 6.799e-09 5.617e-09 -8.168 -8.250 -0.083 (0) -H(0) 2.560e-36 - H2 1.280e-36 1.292e-36 -35.893 -35.889 0.004 28.59 -O(0) 2.872e-15 - O2 1.436e-15 1.450e-15 -14.843 -14.839 0.004 31.62 +Ca 1.529e-02 + Ca+2 9.614e-03 4.749e-03 -2.017 -2.323 -0.306 -17.60 + CaSO4 5.672e-03 5.695e-03 -2.246 -2.245 0.002 8.78 + CaHSO4+ 7.314e-09 6.076e-09 -8.136 -8.216 -0.081 (0) + CaOH+ 6.297e-09 5.232e-09 -8.201 -8.281 -0.081 (0) +H(0) 2.988e-36 + H2 1.494e-36 1.507e-36 -35.826 -35.822 0.004 28.59 +O(0) 2.843e-15 + O2 1.422e-15 1.434e-15 -14.847 -14.843 0.004 31.62 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.682 -108.769 -0.087 21.29 - H2S 0.000e+00 0.000e+00 -108.865 -108.861 0.004 40.02 - S-2 0.000e+00 0.000e+00 -114.006 -114.329 -0.322 (0) - (H2S)2 0.000e+00 0.000e+00 -218.824 -218.820 0.004 29.14 -S(6) 1.542e-02 - SO4-2 1.041e-02 4.940e-03 -1.982 -2.306 -0.324 22.39 - CaSO4 5.012e-03 5.060e-03 -2.300 -2.296 0.004 8.06 - HSO4- 1.348e-07 1.114e-07 -6.870 -6.953 -0.083 41.32 - CaHSO4+ 8.167e-09 6.747e-09 -8.088 -8.171 -0.083 (0) + HS- 0.000e+00 0.000e+00 -108.437 -108.522 -0.084 21.28 + H2S 0.000e+00 0.000e+00 -108.612 -108.608 0.004 40.02 + S-2 0.000e+00 0.000e+00 -113.774 -114.086 -0.313 (0) + (H2S)2 0.000e+00 0.000e+00 -218.319 -218.315 0.004 29.14 +S(6) 1.529e-02 + SO4-2 9.614e-03 4.663e-03 -2.017 -2.331 -0.314 16.44 + CaSO4 5.672e-03 5.695e-03 -2.246 -2.245 0.002 8.78 + HSO4- 1.281e-07 1.064e-07 -6.892 -6.973 -0.081 41.31 + CaHSO4+ 7.314e-09 6.076e-09 -8.136 -8.216 -0.081 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(317 K, 1 atm) - Anhydrite -0.10 -4.60 -4.50 CaSO4 - Gypsum 0.00 -4.60 -4.60 CaSO4:2H2O - H2(g) -32.76 -35.89 -3.13 H2 + Anhydrite -0.03 -4.65 -4.63 CaSO4 + Gypsum 0.00 -4.66 -4.66 CaSO4:2H2O + H2(g) -32.69 -35.82 -3.13 H2 H2O(g) -1.05 -0.00 1.05 H2O - H2S(g) -107.68 -115.60 -7.91 H2S - O2(g) -11.83 -14.84 -3.00 O2 - Sulfur -80.66 -76.20 4.46 S + H2S(g) -107.43 -115.34 -7.91 H2S + O2(g) -11.84 -14.84 -3.00 O2 + Sulfur -80.48 -76.01 4.46 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1784,74 +1784,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.09 -4.61 -4.51 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.02 -4.66 -4.64 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.66 -4.66 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.541e-02 1.487e-02 - S 1.541e-02 1.487e-02 + Ca 1.528e-02 1.474e-02 + S 1.528e-02 1.474e-02 ----------------------------Description of solution---------------------------- - pH = 6.816 Charge balance - pe = 9.442 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 45°C) = 3686 - Density (g/cm³) = 0.99220 - Volume (L) = 0.97413 - Viscosity (mPa s) = 0.60169 + pH = 6.810 Charge balance + pe = -1.694 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 45°C) = 3222 + Density (g/cm³) = 0.99223 + Volume (L) = 0.97408 + Viscosity (mPa s) = 0.60185 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.158e-02 + Ionic strength (mol/kgw) = 3.809e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 45.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 - Total H = 1.070719e+02 - Total O = 5.359542e+01 + Iterations = 52 + Total H = 1.070714e+02 + Total O = 5.359464e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.229e-07 2.641e-07 -6.491 -6.578 -0.087 -3.53 - H+ 1.782e-07 1.527e-07 -6.749 -6.816 -0.067 0.00 + OH- 3.164e-07 2.606e-07 -6.500 -6.584 -0.084 -3.55 + H+ 1.798e-07 1.547e-07 -6.745 -6.810 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.19 -Ca 1.541e-02 - Ca+2 1.040e-02 5.025e-03 -1.983 -2.299 -0.316 -17.58 - CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 - CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) - CaOH+ 6.610e-09 5.460e-09 -8.180 -8.263 -0.083 (0) -H(0) 3.538e-36 - H2 1.769e-36 1.786e-36 -35.752 -35.748 0.004 28.59 -O(0) 2.893e-15 - O2 1.447e-15 1.461e-15 -14.840 -14.835 0.004 31.67 -S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -108.225 -108.312 -0.087 21.30 - H2S 0.000e+00 0.000e+00 -108.405 -108.401 0.004 40.17 - S-2 0.000e+00 0.000e+00 -113.534 -113.856 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -217.897 -217.893 0.004 29.09 -S(6) 1.541e-02 - SO4-2 1.040e-02 4.927e-03 -1.983 -2.307 -0.324 22.41 - CaSO4 5.019e-03 5.068e-03 -2.299 -2.295 0.004 8.08 - HSO4- 1.415e-07 1.169e-07 -6.849 -6.932 -0.083 41.35 - CaHSO4+ 8.549e-09 7.061e-09 -8.068 -8.151 -0.083 (0) +Ca 1.528e-02 + Ca+2 9.523e-03 4.709e-03 -2.021 -2.327 -0.306 -17.60 + CaSO4 5.757e-03 5.779e-03 -2.240 -2.238 0.002 8.84 + CaHSO4+ 7.575e-09 6.295e-09 -8.121 -8.201 -0.080 (0) + CaOH+ 6.075e-09 5.049e-09 -8.216 -8.297 -0.080 (0) +H(0) 6.798e-14 + H2 3.399e-14 3.429e-14 -13.469 -13.465 0.004 28.59 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -59.274 -59.270 0.004 31.67 +S(-2) 1.280e-19 + HS- 7.643e-20 6.296e-20 -19.117 -19.201 -0.084 21.29 + H2S 5.156e-20 5.202e-20 -19.288 -19.284 0.004 40.17 + S-2 3.640e-25 1.774e-25 -24.439 -24.751 -0.312 (0) + (H2S)2 2.174e-40 2.193e-40 -39.663 -39.659 0.004 29.09 +S(6) 1.528e-02 + SO4-2 9.523e-03 4.625e-03 -2.021 -2.335 -0.314 16.47 + CaSO4 5.757e-03 5.779e-03 -2.240 -2.238 0.002 8.84 + HSO4- 1.338e-07 1.112e-07 -6.874 -6.954 -0.080 41.34 + CaHSO4+ 7.575e-09 6.295e-09 -8.121 -8.201 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(318 K, 1 atm) - Anhydrite -0.09 -4.61 -4.51 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.62 -35.75 -3.13 H2 + Anhydrite -0.02 -4.66 -4.64 CaSO4 + Gypsum 0.00 -4.66 -4.66 CaSO4:2H2O + H2(g) -10.33 -13.46 -3.13 H2 H2O(g) -1.03 -0.00 1.03 H2O - H2S(g) -107.21 -115.13 -7.91 H2S - O2(g) -11.83 -14.84 -3.01 O2 - Sulfur -80.33 -75.88 4.44 S + H2S(g) -18.10 -26.01 -7.91 H2S + O2(g) -56.26 -59.27 -3.01 O2 + Sulfur -13.49 -9.05 4.44 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1867,74 +1867,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.08 -4.61 -4.53 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.851e-01 +Anhydrite -0.01 -4.67 -4.66 1.000e+00 0 -1.000e+00 +Gypsum 0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.853e-01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.540e-02 1.485e-02 - S 1.540e-02 1.485e-02 + Ca 1.527e-02 1.473e-02 + S 1.527e-02 1.473e-02 ----------------------------Description of solution---------------------------- - pH = 6.805 Charge balance - pe = 9.381 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 46°C) = 3743 - Density (g/cm³) = 0.99177 - Volume (L) = 0.97454 - Viscosity (mPa s) = 0.59117 + pH = 6.799 Charge balance + pe = 9.353 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 46°C) = 3247 + Density (g/cm³) = 0.99180 + Volume (L) = 0.97449 + Viscosity (mPa s) = 0.59130 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.151e-02 + Ionic strength (mol/kgw) = 3.772e-02 Mass of water (kg) = 9.645e-01 Total alkalinity (eq/kg) = 1.261e-09 Temperature (°C) = 46.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 21 - Total H = 1.070719e+02 - Total O = 5.359535e+01 + Iterations = 20 + Total H = 1.070713e+02 + Total O = 5.359459e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.350e-07 2.740e-07 -6.475 -6.562 -0.087 -3.53 - H+ 1.828e-07 1.566e-07 -6.738 -6.805 -0.067 0.00 + OH- 3.276e-07 2.700e-07 -6.485 -6.569 -0.084 -3.55 + H+ 1.847e-07 1.589e-07 -6.734 -6.799 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.20 -Ca 1.540e-02 - Ca+2 1.038e-02 5.011e-03 -1.984 -2.300 -0.316 -17.58 - CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 - CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) - CaOH+ 6.428e-09 5.308e-09 -8.192 -8.275 -0.083 (0) -H(0) 4.905e-36 - H2 2.453e-36 2.476e-36 -35.610 -35.606 0.004 28.59 -O(0) 2.886e-15 - O2 1.443e-15 1.457e-15 -14.841 -14.837 0.004 31.72 +Ca 1.527e-02 + Ca+2 9.431e-03 4.669e-03 -2.025 -2.331 -0.305 -17.61 + CaSO4 5.840e-03 5.863e-03 -2.234 -2.232 0.002 8.90 + CaHSO4+ 7.842e-09 6.519e-09 -8.106 -8.186 -0.080 (0) + CaOH+ 5.862e-09 4.873e-09 -8.232 -8.312 -0.080 (0) +H(0) 5.737e-36 + H2 2.868e-36 2.893e-36 -35.542 -35.539 0.004 28.59 +O(0) 2.877e-15 + O2 1.439e-15 1.451e-15 -14.842 -14.838 0.004 31.72 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.762 -107.849 -0.087 21.31 - H2S 0.000e+00 0.000e+00 -107.939 -107.935 0.004 40.33 - S-2 0.000e+00 0.000e+00 -113.055 -113.378 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -216.958 -216.954 0.004 29.03 -S(6) 1.540e-02 - SO4-2 1.038e-02 4.914e-03 -1.984 -2.309 -0.325 22.42 - CaSO4 5.025e-03 5.073e-03 -2.299 -2.295 0.004 8.11 - HSO4- 1.485e-07 1.226e-07 -6.828 -6.912 -0.083 41.37 - CaHSO4+ 8.945e-09 7.386e-09 -8.048 -8.132 -0.083 (0) + HS- 0.000e+00 0.000e+00 -107.518 -107.602 -0.084 21.30 + H2S 0.000e+00 0.000e+00 -107.686 -107.682 0.004 40.33 + S-2 0.000e+00 0.000e+00 -112.826 -113.138 -0.312 (0) + (H2S)2 0.000e+00 0.000e+00 -216.451 -216.447 0.004 29.03 +S(6) 1.527e-02 + SO4-2 9.431e-03 4.587e-03 -2.025 -2.339 -0.313 16.49 + CaSO4 5.840e-03 5.863e-03 -2.234 -2.232 0.002 8.90 + HSO4- 1.397e-07 1.161e-07 -6.855 -6.935 -0.080 41.36 + CaHSO4+ 7.842e-09 6.519e-09 -8.106 -8.186 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(319 K, 1 atm) - Anhydrite -0.08 -4.61 -4.53 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.47 -35.61 -3.13 H2 + Anhydrite -0.01 -4.67 -4.66 CaSO4 + Gypsum 0.00 -4.67 -4.67 CaSO4:2H2O + H2(g) -32.40 -35.54 -3.13 H2 H2O(g) -1.00 -0.00 1.00 H2O - H2S(g) -106.74 -114.65 -7.91 H2S - O2(g) -11.82 -14.84 -3.01 O2 - Sulfur -79.99 -75.56 4.42 S + H2S(g) -106.49 -114.40 -7.91 H2S + O2(g) -11.83 -14.84 -3.01 O2 + Sulfur -79.80 -75.38 4.42 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1950,74 +1950,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.07 -4.61 -4.54 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 +Anhydrite 0.00 -4.68 -4.68 1.000e+00 1.984e+00 9.842e-01 +Gypsum -0.00 -4.68 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.539e-02 1.484e-02 - S 1.539e-02 1.484e-02 + Ca 1.525e-02 1.580e-02 + S 1.525e-02 1.580e-02 ----------------------------Description of solution---------------------------- - pH = 6.794 Charge balance - pe = 9.319 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 47°C) = 3800 - Density (g/cm³) = 0.99134 - Volume (L) = 0.97497 - Viscosity (mPa s) = 0.58095 + pH = 6.787 Charge balance + pe = 9.285 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 47°C) = 3269 + Density (g/cm³) = 0.99137 + Volume (L) = 1.04722 + Viscosity (mPa s) = 0.58104 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.142e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.261e-09 + Ionic strength (mol/kgw) = 3.733e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 47.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.249e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 19 - Total H = 1.070718e+02 - Total O = 5.359526e+01 + Iterations = 14 + Total H = 1.150124e+02 + Total O = 5.756941e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.476e-07 2.842e-07 -6.459 -6.546 -0.087 -3.53 - H+ 1.875e-07 1.606e-07 -6.727 -6.794 -0.067 0.00 + OH- 3.391e-07 2.795e-07 -6.470 -6.554 -0.084 -3.55 + H+ 1.897e-07 1.633e-07 -6.722 -6.787 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.21 -Ca 1.539e-02 - Ca+2 1.036e-02 4.997e-03 -1.985 -2.301 -0.316 -17.59 - CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 - CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) - CaOH+ 6.252e-09 5.162e-09 -8.204 -8.287 -0.083 (0) -H(0) 6.790e-36 - H2 3.395e-36 3.427e-36 -35.469 -35.465 0.004 28.59 -O(0) 2.875e-15 - O2 1.438e-15 1.451e-15 -14.842 -14.838 0.004 31.77 +Ca 1.525e-02 + Ca+2 9.332e-03 4.626e-03 -2.030 -2.335 -0.305 -17.62 + CaSO4 5.917e-03 5.940e-03 -2.228 -2.226 0.002 8.96 + CaHSO4+ 8.108e-09 6.743e-09 -8.091 -8.171 -0.080 (0) + CaOH+ 5.653e-09 4.701e-09 -8.248 -8.328 -0.080 (0) +H(0) 8.218e-36 + H2 4.109e-36 4.144e-36 -35.386 -35.383 0.004 28.59 +O(0) 2.688e-15 + O2 1.344e-15 1.355e-15 -14.872 -14.868 0.004 31.77 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -107.301 -107.388 -0.087 21.32 - H2S 0.000e+00 0.000e+00 -107.476 -107.472 0.004 40.48 - S-2 0.000e+00 0.000e+00 -112.579 -112.903 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -216.023 -216.019 0.004 28.97 -S(6) 1.539e-02 - SO4-2 1.036e-02 4.900e-03 -1.985 -2.310 -0.325 22.42 - CaSO4 5.030e-03 5.078e-03 -2.298 -2.294 0.004 8.13 - HSO4- 1.557e-07 1.286e-07 -6.808 -6.891 -0.083 41.40 - CaHSO4+ 9.355e-09 7.723e-09 -8.029 -8.112 -0.083 (0) + HS- 0.000e+00 0.000e+00 -107.000 -107.084 -0.084 21.31 + H2S 0.000e+00 0.000e+00 -107.164 -107.160 0.004 40.48 + S-2 0.000e+00 0.000e+00 -112.294 -112.605 -0.311 (0) + (H2S)2 0.000e+00 0.000e+00 -215.399 -215.396 0.004 28.97 +S(6) 1.525e-02 + SO4-2 9.332e-03 4.546e-03 -2.030 -2.342 -0.312 16.52 + CaSO4 5.917e-03 5.940e-03 -2.228 -2.226 0.002 8.96 + HSO4- 1.458e-07 1.212e-07 -6.836 -6.916 -0.080 41.39 + CaHSO4+ 8.108e-09 6.743e-09 -8.091 -8.171 -0.080 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(320 K, 1 atm) - Anhydrite -0.07 -4.61 -4.54 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.33 -35.47 -3.13 H2 + Anhydrite 0.00 -4.68 -4.68 CaSO4 + Gypsum -0.00 -4.68 -4.68 CaSO4:2H2O + H2(g) -32.25 -35.38 -3.13 H2 H2O(g) -0.98 -0.00 0.98 H2O - H2S(g) -106.27 -114.18 -7.91 H2S - O2(g) -11.82 -14.84 -3.02 O2 - Sulfur -79.65 -75.25 4.40 S + H2S(g) -105.96 -113.87 -7.91 H2S + O2(g) -11.85 -14.87 -3.02 O2 + Sulfur -79.42 -75.02 4.40 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2033,74 +2033,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.06 -4.61 -4.55 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.61 -4.61 1.000e+00 1.985e+00 9.852e-01 +Anhydrite 0.00 -4.69 -4.69 1.000e+00 1.984e+00 9.845e-01 +Gypsum -0.01 -4.69 -4.68 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.537e-02 1.482e-02 - S 1.537e-02 1.482e-02 + Ca 1.497e-02 1.551e-02 + S 1.497e-02 1.551e-02 ----------------------------Description of solution---------------------------- - pH = 6.783 Charge balance - pe = 9.215 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 48°C) = 3857 - Density (g/cm³) = 0.99090 - Volume (L) = 0.97540 + pH = 6.775 Charge balance + pe = 9.225 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 48°C) = 3246 + Density (g/cm³) = 0.99089 + Volume (L) = 1.04768 Viscosity (mPa s) = 0.57101 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.134e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.261e-09 + Ionic strength (mol/kgw) = 3.641e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 48.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.070717e+02 - Total O = 5.359515e+01 + Total H = 1.150124e+02 + Total O = 5.756826e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.605e-07 2.947e-07 -6.443 -6.531 -0.088 -3.54 - H+ 1.922e-07 1.646e-07 -6.716 -6.783 -0.067 0.00 + OH- 3.497e-07 2.888e-07 -6.456 -6.539 -0.083 -3.56 + H+ 1.950e-07 1.680e-07 -6.710 -6.775 -0.065 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.22 -Ca 1.537e-02 - Ca+2 1.033e-02 4.983e-03 -1.986 -2.303 -0.317 -17.60 - CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 - CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) - CaOH+ 6.083e-09 5.020e-09 -8.216 -8.299 -0.083 (0) -H(0) 1.144e-35 - H2 5.722e-36 5.777e-36 -35.242 -35.238 0.004 28.59 -O(0) 1.924e-15 - O2 9.621e-16 9.713e-16 -15.017 -15.013 0.004 31.83 +Ca 1.497e-02 + Ca+2 9.102e-03 4.535e-03 -2.041 -2.343 -0.303 -17.63 + CaSO4 5.870e-03 5.892e-03 -2.231 -2.230 0.002 9.02 + CaHSO4+ 8.216e-09 6.841e-09 -8.085 -8.165 -0.079 (0) + CaOH+ 5.378e-09 4.478e-09 -8.269 -8.349 -0.079 (0) +H(0) 1.136e-35 + H2 5.679e-36 5.727e-36 -35.246 -35.242 0.004 28.59 +O(0) 2.685e-15 + O2 1.343e-15 1.354e-15 -14.872 -14.868 0.004 31.83 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.497 -106.585 -0.088 21.33 - H2S 0.000e+00 0.000e+00 -106.670 -106.665 0.004 40.63 - S-2 0.000e+00 0.000e+00 -111.760 -112.084 -0.324 (0) - (H2S)2 0.000e+00 0.000e+00 -214.403 -214.399 0.004 28.91 -S(6) 1.537e-02 - SO4-2 1.033e-02 4.886e-03 -1.986 -2.311 -0.325 22.42 - CaSO4 5.033e-03 5.081e-03 -2.298 -2.294 0.004 8.15 - HSO4- 1.633e-07 1.348e-07 -6.787 -6.870 -0.083 41.42 - CaHSO4+ 9.781e-09 8.072e-09 -8.010 -8.093 -0.083 (0) + HS- 0.000e+00 0.000e+00 -106.548 -106.631 -0.083 21.31 + H2S 0.000e+00 0.000e+00 -106.706 -106.703 0.004 40.63 + S-2 0.000e+00 0.000e+00 -111.831 -112.139 -0.309 (0) + (H2S)2 0.000e+00 0.000e+00 -214.477 -214.474 0.004 28.91 +S(6) 1.497e-02 + SO4-2 9.102e-03 4.458e-03 -2.041 -2.351 -0.310 16.53 + CaSO4 5.870e-03 5.892e-03 -2.231 -2.230 0.002 9.02 + HSO4- 1.507e-07 1.255e-07 -6.822 -6.901 -0.079 41.41 + CaHSO4+ 8.216e-09 6.841e-09 -8.085 -8.165 -0.079 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(321 K, 1 atm) - Anhydrite -0.06 -4.61 -4.55 CaSO4 - Gypsum 0.00 -4.61 -4.61 CaSO4:2H2O - H2(g) -32.10 -35.24 -3.14 H2 + Anhydrite 0.00 -4.69 -4.69 CaSO4 + Gypsum -0.01 -4.69 -4.68 CaSO4:2H2O + H2(g) -32.11 -35.24 -3.14 H2 H2O(g) -0.96 -0.00 0.96 H2O - H2S(g) -105.45 -113.37 -7.91 H2S - O2(g) -11.99 -15.01 -3.02 O2 - Sulfur -79.05 -74.67 4.38 S + H2S(g) -105.49 -113.41 -7.91 H2S + O2(g) -11.85 -14.87 -3.02 O2 + Sulfur -79.09 -74.70 4.38 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2116,74 +2116,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.05 -4.62 -4.56 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 +Anhydrite 0.00 -4.71 -4.71 1.000e+00 1.985e+00 9.848e-01 +Gypsum -0.02 -4.71 -4.69 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.535e-02 1.480e-02 - S 1.535e-02 1.480e-02 + Ca 1.470e-02 1.523e-02 + S 1.470e-02 1.523e-02 ----------------------------Description of solution---------------------------- - pH = 6.773 Charge balance - pe = 9.197 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 49°C) = 3913 - Density (g/cm³) = 0.99045 - Volume (L) = 0.97583 - Viscosity (mPa s) = 0.56135 + pH = 6.762 Charge balance + pe = 9.165 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 49°C) = 3223 + Density (g/cm³) = 0.99041 + Volume (L) = 1.04815 + Viscosity (mPa s) = 0.56125 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.125e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.261e-09 + Ionic strength (mol/kgw) = 3.551e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 49.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.070716e+02 - Total O = 5.359503e+01 + Total H = 1.150124e+02 + Total O = 5.756713e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.737e-07 3.054e-07 -6.427 -6.515 -0.088 -3.54 - H+ 1.970e-07 1.687e-07 -6.705 -6.773 -0.067 0.00 + OH- 3.605e-07 2.982e-07 -6.443 -6.526 -0.082 -3.57 + H+ 2.004e-07 1.728e-07 -6.698 -6.762 -0.064 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 -Ca 1.535e-02 - Ca+2 1.031e-02 4.967e-03 -1.987 -2.304 -0.317 -17.60 - CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17 - CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) - CaOH+ 5.919e-09 4.884e-09 -8.228 -8.311 -0.083 (0) -H(0) 1.294e-35 - H2 6.469e-36 6.531e-36 -35.189 -35.185 0.004 28.59 -O(0) 2.851e-15 - O2 1.425e-15 1.439e-15 -14.846 -14.842 0.004 31.88 +Ca 1.470e-02 + Ca+2 8.877e-03 4.446e-03 -2.052 -2.352 -0.300 -17.65 + CaSO4 5.821e-03 5.842e-03 -2.235 -2.233 0.002 9.08 + CaHSO4+ 8.322e-09 6.940e-09 -8.080 -8.159 -0.079 (0) + CaOH+ 5.117e-09 4.267e-09 -8.291 -8.370 -0.079 (0) +H(0) 1.573e-35 + H2 7.867e-36 7.931e-36 -35.104 -35.101 0.004 28.59 +O(0) 2.657e-15 + O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 31.88 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -106.387 -106.474 -0.088 21.33 - H2S 0.000e+00 0.000e+00 -106.556 -106.552 0.004 40.78 - S-2 0.000e+00 0.000e+00 -111.635 -111.959 -0.324 (0) - (H2S)2 0.000e+00 0.000e+00 -214.169 -214.165 0.004 28.84 -S(6) 1.535e-02 - SO4-2 1.031e-02 4.872e-03 -1.987 -2.312 -0.326 22.42 - CaSO4 5.035e-03 5.083e-03 -2.298 -2.294 0.004 8.17 - HSO4- 1.711e-07 1.412e-07 -6.767 -6.850 -0.083 41.44 - CaHSO4+ 1.022e-08 8.434e-09 -7.991 -8.074 -0.083 (0) + HS- 0.000e+00 0.000e+00 -106.091 -106.173 -0.082 21.32 + H2S 0.000e+00 0.000e+00 -106.244 -106.241 0.004 40.78 + S-2 0.000e+00 0.000e+00 -111.362 -111.668 -0.306 (0) + (H2S)2 0.000e+00 0.000e+00 -213.546 -213.542 0.004 28.84 +S(6) 1.470e-02 + SO4-2 8.877e-03 4.372e-03 -2.052 -2.359 -0.308 16.54 + CaSO4 5.821e-03 5.842e-03 -2.235 -2.233 0.002 9.08 + HSO4- 1.557e-07 1.298e-07 -6.808 -6.887 -0.079 41.43 + CaHSO4+ 8.322e-09 6.940e-09 -8.080 -8.159 -0.079 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(322 K, 1 atm) - Anhydrite -0.05 -4.62 -4.56 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -32.05 -35.19 -3.14 H2 + Anhydrite 0.00 -4.71 -4.71 CaSO4 + Gypsum -0.02 -4.71 -4.69 CaSO4:2H2O + H2(g) -31.96 -35.10 -3.14 H2 H2O(g) -0.94 -0.00 0.94 H2O - H2S(g) -105.33 -113.25 -7.91 H2S - O2(g) -11.82 -14.84 -3.03 O2 - Sulfur -78.98 -74.61 4.36 S + H2S(g) -105.02 -112.94 -7.91 H2S + O2(g) -11.85 -14.87 -3.03 O2 + Sulfur -78.75 -74.39 4.36 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2199,74 +2199,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.04 -4.62 -4.58 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 +Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.985e+00 9.851e-01 +Gypsum -0.03 -4.73 -4.70 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.532e-02 1.478e-02 - S 1.532e-02 1.478e-02 + Ca 1.443e-02 1.495e-02 + S 1.443e-02 1.495e-02 ----------------------------Description of solution---------------------------- - pH = 6.762 Charge balance - pe = -1.655 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 50°C) = 3969 - Density (g/cm³) = 0.99000 - Volume (L) = 0.97627 - Viscosity (mPa s) = 0.55195 + pH = 6.750 Charge balance + pe = 9.136 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 50°C) = 3198 + Density (g/cm³) = 0.98993 + Volume (L) = 1.04863 + Viscosity (mPa s) = 0.55177 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.115e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.261e-09 + Ionic strength (mol/kgw) = 3.463e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 50.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 - Total H = 1.070716e+02 - Total O = 5.359489e+01 + Iterations = 18 + Total H = 1.150124e+02 + Total O = 5.756602e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.874e-07 3.165e-07 -6.412 -6.500 -0.088 -3.55 - H+ 2.019e-07 1.728e-07 -6.695 -6.762 -0.067 0.00 + OH- 3.715e-07 3.078e-07 -6.430 -6.512 -0.082 -3.58 + H+ 2.059e-07 1.778e-07 -6.686 -6.750 -0.064 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.23 -Ca 1.532e-02 - Ca+2 1.029e-02 4.952e-03 -1.988 -2.305 -0.318 -17.61 - CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 - CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) - CaOH+ 5.761e-09 4.752e-09 -8.240 -8.323 -0.084 (0) -H(0) 6.797e-14 - H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -58.011 -58.007 0.004 31.92 -S(-2) 4.152e-20 - HS- 2.470e-20 2.018e-20 -19.607 -19.695 -0.088 21.34 - H2S 1.682e-20 1.698e-20 -19.774 -19.770 0.004 40.92 - S-2 1.445e-25 6.847e-26 -24.840 -25.164 -0.324 (0) - (H2S)2 0.000e+00 0.000e+00 -40.597 -40.593 0.004 28.78 -S(6) 1.532e-02 - SO4-2 1.029e-02 4.856e-03 -1.988 -2.314 -0.326 22.41 - CaSO4 5.036e-03 5.084e-03 -2.298 -2.294 0.004 8.19 - HSO4- 1.793e-07 1.479e-07 -6.746 -6.830 -0.084 41.46 - CaHSO4+ 1.068e-08 8.808e-09 -7.972 -8.055 -0.084 (0) +Ca 1.443e-02 + Ca+2 8.658e-03 4.358e-03 -2.063 -2.361 -0.298 -17.66 + CaSO4 5.772e-03 5.792e-03 -2.239 -2.237 0.002 9.14 + CaHSO4+ 8.428e-09 7.038e-09 -8.074 -8.153 -0.078 (0) + CaOH+ 4.870e-09 4.067e-09 -8.312 -8.391 -0.078 (0) +H(0) 1.883e-35 + H2 9.417e-36 9.493e-36 -35.026 -35.023 0.003 28.59 +O(0) 3.505e-15 + O2 1.752e-15 1.766e-15 -14.756 -14.753 0.003 31.92 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -105.887 -105.969 -0.082 21.32 + H2S 0.000e+00 0.000e+00 -106.035 -106.032 0.003 40.92 + S-2 0.000e+00 0.000e+00 -111.147 -111.451 -0.304 (0) + (H2S)2 0.000e+00 0.000e+00 -213.121 -213.117 0.003 28.78 +S(6) 1.443e-02 + SO4-2 8.658e-03 4.287e-03 -2.063 -2.368 -0.305 16.55 + CaSO4 5.772e-03 5.792e-03 -2.239 -2.237 0.002 9.14 + HSO4- 1.609e-07 1.343e-07 -6.794 -6.872 -0.078 41.44 + CaHSO4+ 8.428e-09 7.038e-09 -8.074 -8.153 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 1 atm) - Anhydrite -0.04 -4.62 -4.58 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -10.33 -13.46 -3.14 H2 + Anhydrite 0.00 -4.73 -4.73 CaSO4 + Gypsum -0.03 -4.73 -4.70 CaSO4:2H2O + H2(g) -31.89 -35.02 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O - H2S(g) -18.54 -26.46 -7.91 H2S - O2(g) -54.98 -58.01 -3.03 O2 - Sulfur -13.90 -9.56 4.34 S + H2S(g) -104.81 -112.72 -7.91 H2S + O2(g) -11.72 -14.75 -3.03 O2 + Sulfur -78.60 -74.26 4.34 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2282,74 +2282,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.03 -4.62 -4.59 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.62 -4.62 1.000e+00 1.985e+00 9.852e-01 +Anhydrite 0.00 -4.75 -4.75 1.000e+00 1.985e+00 9.853e-01 +Gypsum -0.04 -4.75 -4.71 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.530e-02 1.475e-02 - S 1.530e-02 1.475e-02 + Ca 1.417e-02 1.468e-02 + S 1.417e-02 1.468e-02 ----------------------------Description of solution---------------------------- - pH = 6.752 Charge balance - pe = -2.096 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 51°C) = 4024 - Density (g/cm³) = 0.98954 - Volume (L) = 0.97672 - Viscosity (mPa s) = 0.54281 + pH = 6.738 Charge balance + pe = 9.078 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 51°C) = 3174 + Density (g/cm³) = 0.98944 + Volume (L) = 1.04911 + Viscosity (mPa s) = 0.54254 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.105e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.261e-09 + Ionic strength (mol/kgw) = 3.378e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 51.00 - Electrical balance (eq) = -1.208e-09 + Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 - Total H = 1.070714e+02 - Total O = 5.359474e+01 + Iterations = 18 + Total H = 1.150124e+02 + Total O = 5.756492e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.014e-07 3.280e-07 -6.396 -6.484 -0.088 -3.56 - H+ 2.068e-07 1.770e-07 -6.684 -6.752 -0.068 0.00 + OH- 3.828e-07 3.176e-07 -6.417 -6.498 -0.081 -3.59 + H+ 2.116e-07 1.828e-07 -6.675 -6.738 -0.063 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.24 -Ca 1.530e-02 - Ca+2 1.026e-02 4.936e-03 -1.989 -2.307 -0.318 -17.62 - CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 - CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) - CaOH+ 5.608e-09 4.625e-09 -8.251 -8.335 -0.084 (0) -H(0) 5.384e-13 - H2 2.692e-13 2.718e-13 -12.570 -12.566 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -59.535 -59.531 0.004 31.97 -S(-2) 1.297e-16 - HS- 7.693e-17 6.285e-17 -16.114 -16.202 -0.088 21.34 - H2S 5.273e-17 5.323e-17 -16.278 -16.274 0.004 41.06 - S-2 4.659e-22 2.206e-22 -21.332 -21.656 -0.325 (0) - (H2S)2 2.524e-34 2.548e-34 -33.598 -33.594 0.004 28.72 -S(6) 1.530e-02 - SO4-2 1.026e-02 4.841e-03 -1.989 -2.315 -0.326 22.40 - CaSO4 5.036e-03 5.083e-03 -2.298 -2.294 0.004 8.21 - HSO4- 1.879e-07 1.549e-07 -6.726 -6.810 -0.084 41.48 - CaHSO4+ 1.115e-08 9.194e-09 -7.953 -8.036 -0.084 (0) +Ca 1.417e-02 + Ca+2 8.444e-03 4.271e-03 -2.073 -2.369 -0.296 -17.68 + CaSO4 5.722e-03 5.742e-03 -2.242 -2.241 0.002 9.19 + CaHSO4+ 8.534e-09 7.135e-09 -8.069 -8.147 -0.078 (0) + CaOH+ 4.636e-09 3.877e-09 -8.334 -8.412 -0.078 (0) +H(0) 2.582e-35 + H2 1.291e-35 1.301e-35 -34.889 -34.886 0.003 28.59 +O(0) 3.507e-15 + O2 1.754e-15 1.767e-15 -14.756 -14.753 0.003 31.97 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -105.447 -105.529 -0.081 21.32 + H2S 0.000e+00 0.000e+00 -105.590 -105.587 0.003 41.06 + S-2 0.000e+00 0.000e+00 -110.696 -110.997 -0.302 (0) + (H2S)2 0.000e+00 0.000e+00 -212.223 -212.220 0.003 28.72 +S(6) 1.417e-02 + SO4-2 8.444e-03 4.204e-03 -2.073 -2.376 -0.303 16.56 + CaSO4 5.722e-03 5.742e-03 -2.242 -2.241 0.002 9.19 + HSO4- 1.662e-07 1.389e-07 -6.779 -6.857 -0.078 41.46 + CaHSO4+ 8.534e-09 7.135e-09 -8.069 -8.147 -0.078 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(324 K, 1 atm) - Anhydrite -0.03 -4.62 -4.59 CaSO4 - Gypsum 0.00 -4.62 -4.62 CaSO4:2H2O - H2(g) -9.43 -12.57 -3.14 H2 + Anhydrite 0.00 -4.75 -4.75 CaSO4 + Gypsum -0.04 -4.75 -4.71 CaSO4:2H2O + H2(g) -31.75 -34.89 -3.14 H2 H2O(g) -0.89 -0.00 0.89 H2O - H2S(g) -15.04 -22.95 -7.91 H2S - O2(g) -56.50 -59.53 -3.03 O2 - Sulfur -11.28 -6.96 4.32 S + H2S(g) -104.35 -112.27 -7.91 H2S + O2(g) -11.72 -14.75 -3.03 O2 + Sulfur -78.28 -73.95 4.32 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2365,74 +2365,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.02 -4.62 -4.60 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 +Anhydrite 0.00 -4.76 -4.76 1.000e+00 1.986e+00 9.856e-01 +Gypsum -0.05 -4.76 -4.72 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.527e-02 1.473e-02 - S 1.527e-02 1.473e-02 + Ca 1.391e-02 1.441e-02 + S 1.391e-02 1.441e-02 ----------------------------Description of solution---------------------------- - pH = 6.742 Charge balance - pe = 9.047 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 52°C) = 4079 - Density (g/cm³) = 0.98908 - Volume (L) = 0.97718 - Viscosity (mPa s) = 0.53392 + pH = 6.726 Charge balance + pe = 8.990 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 52°C) = 3148 + Density (g/cm³) = 0.98894 + Volume (L) = 1.04960 + Viscosity (mPa s) = 0.53357 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.094e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.261e-09 + Ionic strength (mol/kgw) = 3.294e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 52.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.070713e+02 - Total O = 5.359458e+01 + Total H = 1.150124e+02 + Total O = 5.756385e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.159e-07 3.397e-07 -6.381 -6.469 -0.088 -3.57 - H+ 2.117e-07 1.812e-07 -6.674 -6.742 -0.068 0.00 + OH- 3.943e-07 3.277e-07 -6.404 -6.485 -0.080 -3.60 + H+ 2.173e-07 1.879e-07 -6.663 -6.726 -0.063 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.25 -Ca 1.527e-02 - Ca+2 1.023e-02 4.919e-03 -1.990 -2.308 -0.318 -17.63 - CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 - CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) - CaOH+ 5.460e-09 4.503e-09 -8.263 -8.347 -0.084 (0) -H(0) 2.900e-35 - H2 1.450e-35 1.464e-35 -34.839 -34.835 0.004 28.59 -O(0) 3.763e-15 - O2 1.882e-15 1.899e-15 -14.725 -14.721 0.004 32.02 +Ca 1.391e-02 + Ca+2 8.235e-03 4.186e-03 -2.084 -2.378 -0.294 -17.69 + CaSO4 5.671e-03 5.691e-03 -2.246 -2.245 0.001 9.25 + CaHSO4+ 8.638e-09 7.232e-09 -8.064 -8.141 -0.077 (0) + CaOH+ 4.415e-09 3.696e-09 -8.355 -8.432 -0.077 (0) +H(0) 4.067e-35 + H2 2.033e-35 2.049e-35 -34.692 -34.688 0.003 28.59 +O(0) 2.647e-15 + O2 1.323e-15 1.334e-15 -14.878 -14.875 0.003 32.02 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -105.290 -105.378 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -105.451 -105.447 0.004 41.20 - S-2 0.000e+00 0.000e+00 -110.493 -110.818 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -211.937 -211.933 0.004 28.65 -S(6) 1.527e-02 - SO4-2 1.023e-02 4.825e-03 -1.990 -2.317 -0.327 22.38 - CaSO4 5.034e-03 5.082e-03 -2.298 -2.294 0.004 8.23 - HSO4- 1.967e-07 1.622e-07 -6.706 -6.790 -0.084 41.50 - CaHSO4+ 1.163e-08 9.594e-09 -7.934 -8.018 -0.084 (0) + HS- 0.000e+00 0.000e+00 -104.766 -104.847 -0.080 21.32 + H2S 0.000e+00 0.000e+00 -104.903 -104.900 0.003 41.20 + S-2 0.000e+00 0.000e+00 -110.003 -110.302 -0.299 (0) + (H2S)2 0.000e+00 0.000e+00 -210.842 -210.839 0.003 28.65 +S(6) 1.391e-02 + SO4-2 8.234e-03 4.122e-03 -2.084 -2.385 -0.301 16.56 + CaSO4 5.671e-03 5.691e-03 -2.246 -2.245 0.001 9.25 + HSO4- 1.716e-07 1.437e-07 -6.765 -6.843 -0.077 41.47 + CaHSO4+ 8.638e-09 7.232e-09 -8.064 -8.141 -0.077 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(325 K, 1 atm) - Anhydrite -0.02 -4.62 -4.60 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -31.70 -34.83 -3.14 H2 + Anhydrite 0.00 -4.76 -4.76 CaSO4 + Gypsum -0.05 -4.76 -4.72 CaSO4:2H2O + H2(g) -31.55 -34.69 -3.14 H2 H2O(g) -0.87 -0.00 0.87 H2O - H2S(g) -104.21 -112.12 -7.91 H2S - O2(g) -11.68 -14.72 -3.04 O2 - Sulfur -78.17 -73.87 4.30 S + H2S(g) -103.66 -111.57 -7.91 H2S + O2(g) -11.84 -14.87 -3.04 O2 + Sulfur -77.77 -73.47 4.30 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2448,74 +2448,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.01 -4.63 -4.61 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 +Anhydrite 0.00 -4.78 -4.78 1.000e+00 1.986e+00 9.859e-01 +Gypsum -0.06 -4.78 -4.73 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.524e-02 1.470e-02 - S 1.524e-02 1.470e-02 + Ca 1.365e-02 1.414e-02 + S 1.365e-02 1.414e-02 ----------------------------Description of solution---------------------------- - pH = 6.732 Charge balance - pe = 8.915 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 53°C) = 4133 - Density (g/cm³) = 0.98860 - Volume (L) = 0.97764 - Viscosity (mPa s) = 0.52526 + pH = 6.714 Charge balance + pe = 8.932 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 53°C) = 3123 + Density (g/cm³) = 0.98843 + Volume (L) = 1.05010 + Viscosity (mPa s) = 0.52484 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.083e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.261e-09 + Ionic strength (mol/kgw) = 3.212e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 53.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 - Total H = 1.070712e+02 - Total O = 5.359440e+01 + Total H = 1.150124e+02 + Total O = 5.756279e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.308e-07 3.518e-07 -6.366 -6.454 -0.088 -3.58 - H+ 2.167e-07 1.855e-07 -6.664 -6.732 -0.068 0.00 + OH- 4.060e-07 3.379e-07 -6.391 -6.471 -0.080 -3.61 + H+ 2.231e-07 1.931e-07 -6.652 -6.714 -0.063 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.26 -Ca 1.524e-02 - Ca+2 1.021e-02 4.902e-03 -1.991 -2.310 -0.319 -17.64 - CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 - CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) - CaOH+ 5.318e-09 4.384e-09 -8.274 -8.358 -0.084 (0) -H(0) 5.523e-35 - H2 2.761e-35 2.788e-35 -34.559 -34.555 0.004 28.59 -O(0) 1.935e-15 - O2 9.674e-16 9.766e-16 -15.014 -15.010 0.004 32.07 +Ca 1.365e-02 + Ca+2 8.030e-03 4.103e-03 -2.095 -2.387 -0.292 -17.71 + CaSO4 5.620e-03 5.639e-03 -2.250 -2.249 0.001 9.30 + CaHSO4+ 8.742e-09 7.329e-09 -8.058 -8.135 -0.077 (0) + CaOH+ 4.205e-09 3.525e-09 -8.376 -8.453 -0.077 (0) +H(0) 5.546e-35 + H2 2.773e-35 2.794e-35 -34.557 -34.554 0.003 28.59 +O(0) 2.651e-15 + O2 1.326e-15 1.336e-15 -14.878 -14.874 0.003 32.07 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -104.272 -104.360 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -104.430 -104.426 0.004 41.34 - S-2 0.000e+00 0.000e+00 -109.459 -109.785 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -209.888 -209.884 0.004 28.59 -S(6) 1.524e-02 - SO4-2 1.021e-02 4.808e-03 -1.991 -2.318 -0.327 22.36 - CaSO4 5.031e-03 5.078e-03 -2.298 -2.294 0.004 8.25 - HSO4- 2.059e-07 1.698e-07 -6.686 -6.770 -0.084 41.52 - CaHSO4+ 1.214e-08 1.001e-08 -7.916 -8.000 -0.084 (0) + HS- 0.000e+00 0.000e+00 -104.334 -104.414 -0.080 21.32 + H2S 0.000e+00 0.000e+00 -104.466 -104.463 0.003 41.34 + S-2 0.000e+00 0.000e+00 -109.559 -109.856 -0.297 (0) + (H2S)2 0.000e+00 0.000e+00 -209.961 -209.958 0.003 28.59 +S(6) 1.365e-02 + SO4-2 8.030e-03 4.041e-03 -2.095 -2.394 -0.298 16.55 + CaSO4 5.620e-03 5.639e-03 -2.250 -2.249 0.001 9.30 + HSO4- 1.772e-07 1.486e-07 -6.751 -6.828 -0.077 41.49 + CaHSO4+ 8.742e-09 7.329e-09 -8.058 -8.135 -0.077 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(326 K, 1 atm) - Anhydrite -0.01 -4.63 -4.61 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O + Anhydrite 0.00 -4.78 -4.78 CaSO4 + Gypsum -0.06 -4.78 -4.73 CaSO4:2H2O H2(g) -31.42 -34.55 -3.14 H2 H2O(g) -0.85 -0.00 0.85 H2O - H2S(g) -103.18 -111.09 -7.91 H2S - O2(g) -11.97 -15.01 -3.04 O2 - Sulfur -77.42 -73.13 4.28 S + H2S(g) -103.21 -111.13 -7.91 H2S + O2(g) -11.83 -14.87 -3.04 O2 + Sulfur -77.45 -73.17 4.28 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2531,74 +2531,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite -0.00 -4.63 -4.63 1.000e+00 0 -1.000e+00 -Gypsum 0.00 -4.63 -4.63 1.000e+00 1.985e+00 9.853e-01 +Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.986e+00 9.861e-01 +Gypsum -0.06 -4.80 -4.73 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.520e-02 1.466e-02 - S 1.520e-02 1.466e-02 + Ca 1.340e-02 1.388e-02 + S 1.340e-02 1.388e-02 ----------------------------Description of solution---------------------------- - pH = 6.722 Charge balance - pe = -1.622 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 54°C) = 4187 - Density (g/cm³) = 0.98812 - Volume (L) = 0.97811 - Viscosity (mPa s) = 0.51684 + pH = 6.702 Charge balance + pe = 8.875 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 54°C) = 3096 + Density (g/cm³) = 0.98793 + Volume (L) = 1.05061 + Viscosity (mPa s) = 0.51634 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.071e-02 - Mass of water (kg) = 9.645e-01 - Total alkalinity (eq/kg) = 1.261e-09 + Ionic strength (mol/kgw) = 3.132e-02 + Mass of water (kg) = 1.036e+00 + Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 54.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 53 - Total H = 1.070711e+02 - Total O = 5.359420e+01 + Iterations = 18 + Total H = 1.150124e+02 + Total O = 5.756175e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.461e-07 3.642e-07 -6.351 -6.439 -0.088 -3.59 - H+ 2.218e-07 1.898e-07 -6.654 -6.722 -0.068 0.00 + OH- 4.180e-07 3.484e-07 -6.379 -6.458 -0.079 -3.63 + H+ 2.290e-07 1.984e-07 -6.640 -6.702 -0.062 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.27 -Ca 1.520e-02 - Ca+2 1.018e-02 4.884e-03 -1.992 -2.311 -0.319 -17.65 - CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27 - CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0) - CaOH+ 5.180e-09 4.270e-09 -8.286 -8.370 -0.084 (0) -H(0) 6.798e-14 - H2 3.399e-14 3.431e-14 -13.469 -13.465 0.004 28.59 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.926 -56.922 0.004 32.11 -S(-2) 1.656e-20 - HS- 9.743e-21 7.956e-21 -20.011 -20.099 -0.088 21.34 - H2S 6.816e-21 6.880e-21 -20.166 -20.162 0.004 41.47 - S-2 6.550e-26 3.095e-26 -25.184 -25.509 -0.326 (0) - (H2S)2 0.000e+00 0.000e+00 -41.354 -41.350 0.004 28.52 -S(6) 1.520e-02 - SO4-2 1.018e-02 4.791e-03 -1.992 -2.320 -0.327 22.34 - CaSO4 5.027e-03 5.074e-03 -2.299 -2.295 0.004 8.27 - HSO4- 2.155e-07 1.777e-07 -6.666 -6.750 -0.084 41.53 - CaHSO4+ 1.266e-08 1.043e-08 -7.898 -7.982 -0.084 (0) +Ca 1.340e-02 + Ca+2 7.831e-03 4.021e-03 -2.106 -2.396 -0.289 -17.73 + CaSO4 5.569e-03 5.587e-03 -2.254 -2.253 0.001 9.36 + CaHSO4+ 8.844e-09 7.425e-09 -8.053 -8.129 -0.076 (0) + CaOH+ 4.005e-09 3.362e-09 -8.397 -8.473 -0.076 (0) +H(0) 7.547e-35 + H2 3.774e-35 3.801e-35 -34.423 -34.420 0.003 28.59 +O(0) 2.655e-15 + O2 1.328e-15 1.337e-15 -14.877 -14.874 0.003 32.11 +S(-2) 0.000e+00 + HS- 0.000e+00 0.000e+00 -103.906 -103.985 -0.079 21.31 + H2S 0.000e+00 0.000e+00 -104.032 -104.029 0.003 41.47 + S-2 0.000e+00 0.000e+00 -109.120 -109.414 -0.295 (0) + (H2S)2 0.000e+00 0.000e+00 -209.086 -209.083 0.003 28.52 +S(6) 1.340e-02 + SO4-2 7.831e-03 3.962e-03 -2.106 -2.402 -0.296 16.55 + CaSO4 5.569e-03 5.587e-03 -2.254 -2.253 0.001 9.36 + HSO4- 1.830e-07 1.536e-07 -6.738 -6.814 -0.076 41.50 + CaHSO4+ 8.844e-09 7.425e-09 -8.053 -8.129 -0.076 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(327 K, 1 atm) - Anhydrite -0.00 -4.63 -4.63 CaSO4 - Gypsum 0.00 -4.63 -4.63 CaSO4:2H2O - H2(g) -10.33 -13.46 -3.14 H2 + Anhydrite 0.00 -4.80 -4.80 CaSO4 + Gypsum -0.06 -4.80 -4.73 CaSO4:2H2O + H2(g) -31.28 -34.42 -3.14 H2 H2O(g) -0.83 -0.00 0.83 H2O - H2S(g) -18.91 -26.82 -7.91 H2S - O2(g) -53.88 -56.92 -3.05 O2 - Sulfur -14.23 -9.96 4.26 S + H2S(g) -102.77 -110.69 -7.91 H2S + O2(g) -11.83 -14.87 -3.05 O2 + Sulfur -77.14 -72.87 4.26 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2614,26 +2614,26 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.64 -4.64 1.000e+00 1.984e+00 9.845e-01 -Gypsum -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.82 -4.82 1.000e+00 1.986e+00 9.864e-01 +Gypsum -0.07 -4.82 -4.74 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.500e-02 1.554e-02 - S 1.500e-02 1.554e-02 + Ca 1.315e-02 1.363e-02 + S 1.315e-02 1.363e-02 ----------------------------Description of solution---------------------------- - pH = 6.711 Charge balance - pe = 8.832 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 55°C) = 4201 - Density (g/cm³) = 0.98762 - Volume (L) = 1.05117 - Viscosity (mPa s) = 0.50859 + pH = 6.691 Charge balance + pe = 8.819 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 55°C) = 3070 + Density (g/cm³) = 0.98741 + Volume (L) = 1.05112 + Viscosity (mPa s) = 0.50806 Activity of water = 1.000 - Ionic strength (mol/kgw) = 4.020e-02 + Ionic strength (mol/kgw) = 3.054e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 55.00 @@ -2641,47 +2641,47 @@ Gypsum -0.01 -4.64 -4.63 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 - Total O = 5.756840e+01 + Total O = 5.756072e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.606e-07 3.763e-07 -6.337 -6.424 -0.088 -3.60 - H+ 2.272e-07 1.944e-07 -6.644 -6.711 -0.068 0.00 + OH- 4.301e-07 3.591e-07 -6.366 -6.445 -0.078 -3.65 + H+ 2.350e-07 2.038e-07 -6.629 -6.691 -0.062 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.28 -Ca 1.500e-02 - Ca+2 1.005e-02 4.833e-03 -1.998 -2.316 -0.318 -17.67 - CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 - CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) - CaOH+ 5.000e-09 4.123e-09 -8.301 -8.385 -0.084 (0) -H(0) 8.750e-35 - H2 4.375e-35 4.416e-35 -34.359 -34.355 0.004 28.58 -O(0) 2.650e-15 - O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.16 +Ca 1.315e-02 + Ca+2 7.636e-03 3.940e-03 -2.117 -2.404 -0.287 -17.74 + CaSO4 5.517e-03 5.534e-03 -2.258 -2.257 0.001 9.41 + CaHSO4+ 8.946e-09 7.520e-09 -8.048 -8.124 -0.075 (0) + CaOH+ 3.816e-09 3.208e-09 -8.418 -8.494 -0.075 (0) +H(0) 1.026e-34 + H2 5.130e-35 5.166e-35 -34.290 -34.287 0.003 28.58 +O(0) 2.652e-15 + O2 1.326e-15 1.336e-15 -14.877 -14.874 0.003 32.16 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.675 -103.763 -0.088 21.34 - H2S 0.000e+00 0.000e+00 -103.826 -103.822 0.004 41.61 - S-2 0.000e+00 0.000e+00 -108.834 -109.159 -0.325 (0) - (H2S)2 0.000e+00 0.000e+00 -208.667 -208.663 0.004 28.46 -S(6) 1.500e-02 - SO4-2 1.005e-02 4.742e-03 -1.998 -2.324 -0.326 22.28 - CaSO4 4.953e-03 4.999e-03 -2.305 -2.301 0.004 8.29 - HSO4- 2.242e-07 1.849e-07 -6.649 -6.733 -0.084 41.54 - CaHSO4+ 1.303e-08 1.074e-08 -7.885 -7.969 -0.084 (0) + HS- 0.000e+00 0.000e+00 -103.479 -103.557 -0.078 21.31 + H2S 0.000e+00 0.000e+00 -103.599 -103.596 0.003 41.61 + S-2 0.000e+00 0.000e+00 -108.681 -108.973 -0.292 (0) + (H2S)2 0.000e+00 0.000e+00 -208.214 -208.210 0.003 28.46 +S(6) 1.315e-02 + SO4-2 7.636e-03 3.884e-03 -2.117 -2.411 -0.294 16.54 + CaSO4 5.517e-03 5.534e-03 -2.258 -2.257 0.001 9.41 + HSO4- 1.888e-07 1.587e-07 -6.724 -6.799 -0.075 41.51 + CaHSO4+ 8.946e-09 7.520e-09 -8.048 -8.124 -0.075 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(328 K, 1 atm) - Anhydrite 0.00 -4.64 -4.64 CaSO4 - Gypsum -0.01 -4.64 -4.63 CaSO4:2H2O - H2(g) -31.22 -34.35 -3.14 H2 + Anhydrite 0.00 -4.82 -4.82 CaSO4 + Gypsum -0.07 -4.82 -4.74 CaSO4:2H2O + H2(g) -31.15 -34.29 -3.14 H2 H2O(g) -0.81 -0.00 0.81 H2O - H2S(g) -102.56 -110.47 -7.92 H2S + H2S(g) -102.33 -110.25 -7.92 H2S O2(g) -11.83 -14.87 -3.05 O2 - Sulfur -76.98 -72.74 4.25 S + Sulfur -76.82 -72.58 4.25 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2697,26 +2697,26 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.65 -4.65 1.000e+00 1.985e+00 9.848e-01 -Gypsum -0.02 -4.65 -4.64 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.987e+00 9.866e-01 +Gypsum -0.08 -4.83 -4.75 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.470e-02 1.523e-02 - S 1.470e-02 1.523e-02 + Ca 1.291e-02 1.338e-02 + S 1.291e-02 1.338e-02 ----------------------------Description of solution---------------------------- - pH = 6.700 Charge balance - pe = 8.805 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 56°C) = 4190 - Density (g/cm³) = 0.98709 - Volume (L) = 1.05168 - Viscosity (mPa s) = 0.50054 + pH = 6.679 Charge balance + pe = 8.793 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 56°C) = 3043 + Density (g/cm³) = 0.98689 + Volume (L) = 1.05164 + Viscosity (mPa s) = 0.50001 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.946e-02 + Ionic strength (mol/kgw) = 2.978e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 56.00 @@ -2724,47 +2724,47 @@ Gypsum -0.02 -4.65 -4.64 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 - Total O = 5.756715e+01 + Total O = 5.755972e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.748e-07 3.883e-07 -6.324 -6.411 -0.087 -3.62 - H+ 2.328e-07 1.993e-07 -6.633 -6.700 -0.067 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.29 -Ca 1.470e-02 - Ca+2 9.866e-03 4.760e-03 -2.006 -2.322 -0.317 -17.68 - CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 - CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) - CaOH+ 4.799e-09 3.961e-09 -8.319 -8.402 -0.083 (0) -H(0) 1.034e-34 - H2 5.168e-35 5.215e-35 -34.287 -34.283 0.004 28.58 -O(0) 3.503e-15 - O2 1.752e-15 1.768e-15 -14.757 -14.753 0.004 32.20 + OH- 4.425e-07 3.700e-07 -6.354 -6.432 -0.078 -3.66 + H+ 2.411e-07 2.092e-07 -6.618 -6.679 -0.062 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.29 +Ca 1.291e-02 + Ca+2 7.446e-03 3.861e-03 -2.128 -2.413 -0.285 -17.76 + CaSO4 5.464e-03 5.481e-03 -2.262 -2.261 0.001 9.46 + CaHSO4+ 9.046e-09 7.615e-09 -8.044 -8.118 -0.075 (0) + CaOH+ 3.637e-09 3.061e-09 -8.439 -8.514 -0.075 (0) +H(0) 1.209e-34 + H2 6.046e-35 6.087e-35 -34.219 -34.216 0.003 28.58 +O(0) 3.508e-15 + O2 1.754e-15 1.766e-15 -14.756 -14.753 0.003 32.20 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.490 -103.577 -0.087 21.34 - H2S 0.000e+00 0.000e+00 -103.636 -103.632 0.004 41.74 - S-2 0.000e+00 0.000e+00 -108.636 -108.959 -0.323 (0) - (H2S)2 0.000e+00 0.000e+00 -208.280 -208.276 0.004 28.39 -S(6) 1.470e-02 - SO4-2 9.866e-03 4.672e-03 -2.006 -2.330 -0.325 22.21 - CaSO4 4.838e-03 4.882e-03 -2.315 -2.311 0.004 8.31 - HSO4- 2.323e-07 1.918e-07 -6.634 -6.717 -0.083 41.55 - CaHSO4+ 1.330e-08 1.098e-08 -7.876 -7.960 -0.083 (0) + HS- 0.000e+00 0.000e+00 -103.299 -103.376 -0.078 21.30 + H2S 0.000e+00 0.000e+00 -103.413 -103.410 0.003 41.74 + S-2 0.000e+00 0.000e+00 -108.490 -108.780 -0.290 (0) + (H2S)2 0.000e+00 0.000e+00 -207.836 -207.833 0.003 28.39 +S(6) 1.291e-02 + SO4-2 7.446e-03 3.807e-03 -2.128 -2.419 -0.291 16.52 + CaSO4 5.464e-03 5.481e-03 -2.262 -2.261 0.001 9.46 + HSO4- 1.949e-07 1.640e-07 -6.710 -6.785 -0.075 41.52 + CaHSO4+ 9.046e-09 7.615e-09 -8.044 -8.118 -0.075 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(329 K, 1 atm) - Anhydrite 0.00 -4.65 -4.65 CaSO4 - Gypsum -0.02 -4.65 -4.64 CaSO4:2H2O - H2(g) -31.14 -34.28 -3.14 H2 + Anhydrite 0.00 -4.83 -4.83 CaSO4 + Gypsum -0.08 -4.83 -4.75 CaSO4:2H2O + H2(g) -31.08 -34.22 -3.14 H2 H2O(g) -0.79 -0.00 0.79 H2O - H2S(g) -102.36 -110.28 -7.92 H2S + H2S(g) -102.14 -110.06 -7.92 H2S O2(g) -11.70 -14.75 -3.05 O2 - Sulfur -76.85 -72.62 4.23 S + Sulfur -76.69 -72.47 4.23 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2780,26 +2780,26 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.67 -4.67 1.000e+00 1.985e+00 9.851e-01 -Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.85 -4.85 1.000e+00 1.987e+00 9.869e-01 +Gypsum -0.09 -4.85 -4.76 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.441e-02 1.493e-02 - S 1.441e-02 1.493e-02 + Ca 1.267e-02 1.313e-02 + S 1.267e-02 1.313e-02 ----------------------------Description of solution---------------------------- - pH = 6.690 Charge balance - pe = 8.748 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 57°C) = 4178 - Density (g/cm³) = 0.98656 - Volume (L) = 1.05221 - Viscosity (mPa s) = 0.49270 + pH = 6.668 Charge balance + pe = 8.664 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 57°C) = 3015 + Density (g/cm³) = 0.98636 + Volume (L) = 1.05217 + Viscosity (mPa s) = 0.49216 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.874e-02 + Ionic strength (mol/kgw) = 2.904e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 57.00 @@ -2807,47 +2807,47 @@ Gypsum -0.03 -4.67 -4.64 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 18 Total H = 1.150124e+02 - Total O = 5.756593e+01 + Total O = 5.755873e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 4.893e-07 4.006e-07 -6.310 -6.397 -0.087 -3.64 - H+ 2.385e-07 2.043e-07 -6.623 -6.690 -0.067 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.30 -Ca 1.441e-02 - Ca+2 9.684e-03 4.689e-03 -2.014 -2.329 -0.315 -17.70 - CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 - CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) - CaOH+ 4.607e-09 3.806e-09 -8.337 -8.419 -0.083 (0) -H(0) 1.400e-34 - H2 7.001e-35 7.064e-35 -34.155 -34.151 0.004 28.58 -O(0) 3.507e-15 - O2 1.754e-15 1.769e-15 -14.756 -14.752 0.004 32.25 + OH- 4.552e-07 3.812e-07 -6.342 -6.419 -0.077 -3.68 + H+ 2.473e-07 2.148e-07 -6.607 -6.668 -0.061 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.30 +Ca 1.267e-02 + Ca+2 7.260e-03 3.783e-03 -2.139 -2.422 -0.283 -17.78 + CaSO4 5.411e-03 5.427e-03 -2.267 -2.265 0.001 9.51 + CaHSO4+ 9.146e-09 7.708e-09 -8.039 -8.113 -0.074 (0) + CaOH+ 3.467e-09 2.922e-09 -8.460 -8.534 -0.074 (0) +H(0) 2.285e-34 + H2 1.142e-34 1.150e-34 -33.942 -33.939 0.003 28.58 +O(0) 1.797e-15 + O2 8.986e-16 9.047e-16 -15.046 -15.044 0.003 32.25 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -103.066 -103.153 -0.087 21.33 - H2S 0.000e+00 0.000e+00 -103.207 -103.203 0.004 41.86 - S-2 0.000e+00 0.000e+00 -108.200 -108.521 -0.321 (0) - (H2S)2 0.000e+00 0.000e+00 -207.416 -207.412 0.004 28.32 -S(6) 1.441e-02 - SO4-2 9.684e-03 4.603e-03 -2.014 -2.337 -0.323 22.13 - CaSO4 4.725e-03 4.767e-03 -2.326 -2.322 0.004 8.32 - HSO4- 2.407e-07 1.989e-07 -6.619 -6.701 -0.083 41.56 - CaHSO4+ 1.357e-08 1.121e-08 -7.868 -7.950 -0.083 (0) + HS- 0.000e+00 0.000e+00 -102.298 -102.376 -0.077 21.30 + H2S 0.000e+00 0.000e+00 -102.407 -102.404 0.003 41.86 + S-2 0.000e+00 0.000e+00 -107.478 -107.766 -0.288 (0) + (H2S)2 0.000e+00 0.000e+00 -205.817 -205.814 0.003 28.32 +S(6) 1.267e-02 + SO4-2 7.260e-03 3.732e-03 -2.139 -2.428 -0.289 16.51 + CaSO4 5.411e-03 5.427e-03 -2.267 -2.265 0.001 9.51 + HSO4- 2.011e-07 1.695e-07 -6.697 -6.771 -0.074 41.53 + CaHSO4+ 9.146e-09 7.708e-09 -8.039 -8.113 -0.074 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(330 K, 1 atm) - Anhydrite 0.00 -4.67 -4.67 CaSO4 - Gypsum -0.03 -4.67 -4.64 CaSO4:2H2O - H2(g) -31.01 -34.15 -3.14 H2 + Anhydrite 0.00 -4.85 -4.85 CaSO4 + Gypsum -0.09 -4.85 -4.76 CaSO4:2H2O + H2(g) -30.80 -33.94 -3.14 H2 H2O(g) -0.77 -0.00 0.77 H2O - H2S(g) -101.93 -109.84 -7.92 H2S - O2(g) -11.70 -14.75 -3.06 O2 - Sulfur -76.53 -72.33 4.21 S + H2S(g) -101.13 -109.04 -7.92 H2S + O2(g) -11.99 -15.04 -3.06 O2 + Sulfur -75.95 -71.74 4.21 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2863,74 +2863,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.68 -4.68 1.000e+00 1.985e+00 9.854e-01 -Gypsum -0.04 -4.68 -4.64 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.87 -4.87 1.000e+00 1.987e+00 9.871e-01 +Gypsum -0.10 -4.87 -4.77 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.412e-02 1.463e-02 - S 1.412e-02 1.463e-02 + Ca 1.244e-02 1.288e-02 + S 1.244e-02 1.288e-02 ----------------------------Description of solution---------------------------- - pH = 6.679 Charge balance - pe = 8.661 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 58°C) = 4165 - Density (g/cm³) = 0.98602 - Volume (L) = 1.05274 - Viscosity (mPa s) = 0.48506 + pH = 6.657 Charge balance + pe = 8.652 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 58°C) = 2987 + Density (g/cm³) = 0.98583 + Volume (L) = 1.05270 + Viscosity (mPa s) = 0.48452 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.802e-02 + Ionic strength (mol/kgw) = 2.832e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 58.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 14 Total H = 1.150124e+02 - Total O = 5.756472e+01 + Total O = 5.755776e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.041e-07 4.132e-07 -6.298 -6.384 -0.086 -3.66 - H+ 2.442e-07 2.094e-07 -6.612 -6.679 -0.067 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 -Ca 1.412e-02 - Ca+2 9.505e-03 4.618e-03 -2.022 -2.336 -0.314 -17.72 - CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 - CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) - CaOH+ 4.424e-09 3.658e-09 -8.354 -8.437 -0.082 (0) -H(0) 2.180e-34 - H2 1.090e-34 1.100e-34 -33.962 -33.959 0.004 28.58 -O(0) 2.648e-15 - O2 1.324e-15 1.335e-15 -14.878 -14.874 0.004 32.29 + OH- 4.681e-07 3.925e-07 -6.330 -6.406 -0.076 -3.70 + H+ 2.535e-07 2.205e-07 -6.596 -6.657 -0.061 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.31 +Ca 1.244e-02 + Ca+2 7.079e-03 3.707e-03 -2.150 -2.431 -0.281 -17.80 + CaSO4 5.358e-03 5.374e-03 -2.271 -2.270 0.001 9.56 + CaHSO4+ 9.244e-09 7.801e-09 -8.034 -8.108 -0.074 (0) + CaOH+ 3.306e-09 2.790e-09 -8.481 -8.554 -0.074 (0) +H(0) 2.520e-34 + H2 1.260e-34 1.268e-34 -33.900 -33.897 0.003 28.58 +O(0) 2.690e-15 + O2 1.345e-15 1.354e-15 -14.871 -14.869 0.003 32.29 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -102.399 -102.485 -0.086 21.32 - H2S 0.000e+00 0.000e+00 -102.535 -102.531 0.004 41.99 - S-2 0.000e+00 0.000e+00 -107.521 -107.840 -0.320 (0) - (H2S)2 0.000e+00 0.000e+00 -206.066 -206.062 0.004 28.25 -S(6) 1.412e-02 - SO4-2 9.504e-03 4.535e-03 -2.022 -2.343 -0.321 22.05 - CaSO4 4.613e-03 4.654e-03 -2.336 -2.332 0.004 8.34 - HSO4- 2.493e-07 2.061e-07 -6.603 -6.686 -0.082 41.57 - CaHSO4+ 1.384e-08 1.144e-08 -7.859 -7.941 -0.082 (0) + HS- 0.000e+00 0.000e+00 -102.233 -102.309 -0.076 21.29 + H2S 0.000e+00 0.000e+00 -102.336 -102.333 0.003 41.99 + S-2 0.000e+00 0.000e+00 -107.401 -107.687 -0.286 (0) + (H2S)2 0.000e+00 0.000e+00 -205.668 -205.665 0.003 28.25 +S(6) 1.244e-02 + SO4-2 7.079e-03 3.658e-03 -2.150 -2.437 -0.287 16.48 + CaSO4 5.358e-03 5.374e-03 -2.271 -2.270 0.001 9.56 + HSO4- 2.074e-07 1.750e-07 -6.683 -6.757 -0.074 41.54 + CaHSO4+ 9.244e-09 7.801e-09 -8.034 -8.108 -0.074 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(331 K, 1 atm) - Anhydrite 0.00 -4.68 -4.68 CaSO4 - Gypsum -0.04 -4.68 -4.64 CaSO4:2H2O - H2(g) -30.82 -33.96 -3.14 H2 + Anhydrite 0.00 -4.87 -4.87 CaSO4 + Gypsum -0.10 -4.87 -4.77 CaSO4:2H2O + H2(g) -30.76 -33.90 -3.14 H2 H2O(g) -0.75 -0.00 0.75 H2O - H2S(g) -101.25 -109.16 -7.92 H2S - O2(g) -11.82 -14.87 -3.06 O2 - Sulfur -76.04 -71.85 4.19 S + H2S(g) -101.05 -108.97 -7.92 H2S + O2(g) -11.81 -14.87 -3.06 O2 + Sulfur -75.90 -71.71 4.19 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2946,74 +2946,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.69 -4.69 1.000e+00 1.986e+00 9.857e-01 -Gypsum -0.04 -4.69 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.89 -4.89 1.000e+00 1.987e+00 9.874e-01 +Gypsum -0.11 -4.89 -4.78 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.383e-02 1.433e-02 - S 1.383e-02 1.433e-02 + Ca 1.221e-02 1.265e-02 + S 1.221e-02 1.265e-02 ----------------------------Description of solution---------------------------- - pH = 6.669 Charge balance - pe = 8.605 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 59°C) = 4151 - Density (g/cm³) = 0.98548 - Volume (L) = 1.05328 - Viscosity (mPa s) = 0.47762 + pH = 6.646 Charge balance + pe = 8.597 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 59°C) = 2959 + Density (g/cm³) = 0.98530 + Volume (L) = 1.05324 + Viscosity (mPa s) = 0.47707 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.731e-02 + Ionic strength (mol/kgw) = 2.761e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 59.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 14 Total H = 1.150124e+02 - Total O = 5.756354e+01 + Total O = 5.755680e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.192e-07 4.261e-07 -6.285 -6.370 -0.086 -3.68 - H+ 2.500e-07 2.145e-07 -6.602 -6.669 -0.067 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.31 -Ca 1.383e-02 - Ca+2 9.328e-03 4.548e-03 -2.030 -2.342 -0.312 -17.74 - CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 - CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) - CaOH+ 4.249e-09 3.517e-09 -8.372 -8.454 -0.082 (0) -H(0) 2.943e-34 - H2 1.472e-34 1.484e-34 -33.832 -33.828 0.004 28.58 -O(0) 2.651e-15 - O2 1.325e-15 1.337e-15 -14.878 -14.874 0.004 32.34 + OH- 4.812e-07 4.041e-07 -6.318 -6.393 -0.076 -3.73 + H+ 2.599e-07 2.262e-07 -6.585 -6.646 -0.060 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.31 +Ca 1.221e-02 + Ca+2 6.902e-03 3.632e-03 -2.161 -2.440 -0.279 -17.83 + CaSO4 5.304e-03 5.319e-03 -2.275 -2.274 0.001 9.60 + CaHSO4+ 9.341e-09 7.894e-09 -8.030 -8.103 -0.073 (0) + CaOH+ 3.153e-09 2.664e-09 -8.501 -8.574 -0.073 (0) +H(0) 3.400e-34 + H2 1.700e-34 1.711e-34 -33.770 -33.767 0.003 28.58 +O(0) 2.676e-15 + O2 1.338e-15 1.347e-15 -14.873 -14.871 0.003 32.34 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.980 -102.066 -0.086 21.31 - H2S 0.000e+00 0.000e+00 -102.111 -102.107 0.004 42.11 - S-2 0.000e+00 0.000e+00 -107.090 -107.408 -0.318 (0) - (H2S)2 0.000e+00 0.000e+00 -205.212 -205.208 0.004 28.18 -S(6) 1.383e-02 - SO4-2 9.328e-03 4.468e-03 -2.030 -2.350 -0.320 21.96 - CaSO4 4.504e-03 4.543e-03 -2.346 -2.343 0.004 8.36 - HSO4- 2.581e-07 2.137e-07 -6.588 -6.670 -0.082 41.58 - CaHSO4+ 1.411e-08 1.168e-08 -7.850 -7.932 -0.082 (0) + HS- 0.000e+00 0.000e+00 -101.816 -101.892 -0.076 21.28 + H2S 0.000e+00 0.000e+00 -101.913 -101.910 0.003 42.11 + S-2 0.000e+00 0.000e+00 -106.973 -107.257 -0.283 (0) + (H2S)2 0.000e+00 0.000e+00 -204.817 -204.814 0.003 28.18 +S(6) 1.221e-02 + SO4-2 6.902e-03 3.585e-03 -2.161 -2.445 -0.284 16.46 + CaSO4 5.304e-03 5.319e-03 -2.275 -2.274 0.001 9.60 + HSO4- 2.139e-07 1.808e-07 -6.670 -6.743 -0.073 41.54 + CaHSO4+ 9.341e-09 7.894e-09 -8.030 -8.103 -0.073 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(332 K, 1 atm) - Anhydrite 0.00 -4.69 -4.69 CaSO4 - Gypsum -0.04 -4.69 -4.65 CaSO4:2H2O - H2(g) -30.69 -33.83 -3.14 H2 + Anhydrite 0.00 -4.89 -4.89 CaSO4 + Gypsum -0.11 -4.89 -4.78 CaSO4:2H2O + H2(g) -30.63 -33.77 -3.14 H2 H2O(g) -0.73 -0.00 0.73 H2O - H2S(g) -100.82 -108.73 -7.92 H2S + H2S(g) -100.62 -108.54 -7.92 H2S O2(g) -11.81 -14.87 -3.06 O2 - Sulfur -75.73 -71.56 4.17 S + Sulfur -75.59 -71.43 4.17 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3029,74 +3029,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.71 -4.71 1.000e+00 1.986e+00 9.860e-01 -Gypsum -0.05 -4.71 -4.65 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.90 -4.90 1.000e+00 1.988e+00 9.876e-01 +Gypsum -0.12 -4.90 -4.79 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.355e-02 1.404e-02 - S 1.355e-02 1.404e-02 + Ca 1.198e-02 1.241e-02 + S 1.198e-02 1.241e-02 ----------------------------Description of solution---------------------------- - pH = 6.658 Charge balance - pe = 8.549 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 60°C) = 4136 - Density (g/cm³) = 0.98493 - Volume (L) = 1.05382 - Viscosity (mPa s) = 0.47036 + pH = 6.634 Charge balance + pe = 8.543 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 60°C) = 2931 + Density (g/cm³) = 0.98475 + Volume (L) = 1.05379 + Viscosity (mPa s) = 0.46980 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.662e-02 + Ionic strength (mol/kgw) = 2.692e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 60.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 14 Total H = 1.150124e+02 - Total O = 5.756238e+01 + Total O = 5.755586e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.346e-07 4.392e-07 -6.272 -6.357 -0.085 -3.70 - H+ 2.559e-07 2.197e-07 -6.592 -6.658 -0.066 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.32 -Ca 1.355e-02 - Ca+2 9.155e-03 4.478e-03 -2.038 -2.349 -0.311 -17.76 - CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 - CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) - CaOH+ 4.081e-09 3.382e-09 -8.389 -8.471 -0.082 (0) -H(0) 3.967e-34 - H2 1.983e-34 2.000e-34 -33.703 -33.699 0.004 28.58 -O(0) 2.652e-15 - O2 1.326e-15 1.337e-15 -14.877 -14.874 0.004 32.38 + OH- 4.945e-07 4.160e-07 -6.306 -6.381 -0.075 -3.75 + H+ 2.664e-07 2.320e-07 -6.575 -6.634 -0.060 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.32 +Ca 1.198e-02 + Ca+2 6.729e-03 3.559e-03 -2.172 -2.449 -0.277 -17.85 + CaSO4 5.250e-03 5.265e-03 -2.280 -2.279 0.001 9.65 + CaHSO4+ 9.436e-09 7.985e-09 -8.025 -8.098 -0.073 (0) + CaOH+ 3.007e-09 2.545e-09 -8.522 -8.594 -0.073 (0) +H(0) 4.553e-34 + H2 2.277e-34 2.291e-34 -33.643 -33.640 0.003 28.58 +O(0) 2.693e-15 + O2 1.346e-15 1.355e-15 -14.871 -14.868 0.003 32.38 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.563 -101.649 -0.085 21.30 - H2S 0.000e+00 0.000e+00 -101.689 -101.686 0.004 42.24 - S-2 0.000e+00 0.000e+00 -106.660 -106.977 -0.317 (0) - (H2S)2 0.000e+00 0.000e+00 -204.362 -204.359 0.004 28.10 -S(6) 1.355e-02 - SO4-2 9.154e-03 4.402e-03 -2.038 -2.356 -0.318 21.87 - CaSO4 4.397e-03 4.434e-03 -2.357 -2.353 0.004 8.37 - HSO4- 2.672e-07 2.214e-07 -6.573 -6.655 -0.082 41.58 - CaHSO4+ 1.439e-08 1.192e-08 -7.842 -7.924 -0.082 (0) + HS- 0.000e+00 0.000e+00 -101.412 -101.487 -0.075 21.27 + H2S 0.000e+00 0.000e+00 -101.503 -101.501 0.003 42.24 + S-2 0.000e+00 0.000e+00 -106.558 -106.839 -0.281 (0) + (H2S)2 0.000e+00 0.000e+00 -203.991 -203.989 0.003 28.10 +S(6) 1.198e-02 + SO4-2 6.729e-03 3.514e-03 -2.172 -2.454 -0.282 16.43 + CaSO4 5.250e-03 5.265e-03 -2.280 -2.279 0.001 9.65 + HSO4- 2.206e-07 1.866e-07 -6.656 -6.729 -0.073 41.55 + CaHSO4+ 9.436e-09 7.985e-09 -8.025 -8.098 -0.073 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(333 K, 1 atm) - Anhydrite 0.00 -4.71 -4.71 CaSO4 - Gypsum -0.05 -4.71 -4.65 CaSO4:2H2O - H2(g) -30.56 -33.70 -3.14 H2 + Anhydrite 0.00 -4.90 -4.90 CaSO4 + Gypsum -0.12 -4.90 -4.79 CaSO4:2H2O + H2(g) -30.50 -33.64 -3.14 H2 H2O(g) -0.71 -0.00 0.71 H2O - H2S(g) -100.39 -108.31 -7.92 H2S - O2(g) -11.81 -14.87 -3.06 O2 - Sulfur -75.42 -71.27 4.15 S + H2S(g) -100.20 -108.12 -7.92 H2S + O2(g) -11.80 -14.87 -3.06 O2 + Sulfur -75.30 -71.15 4.15 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3112,74 +3112,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.72 -4.72 1.000e+00 1.986e+00 9.862e-01 -Gypsum -0.06 -4.72 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.92 -4.92 1.000e+00 1.988e+00 9.878e-01 +Gypsum -0.12 -4.92 -4.80 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.328e-02 1.375e-02 - S 1.328e-02 1.375e-02 + Ca 1.176e-02 1.218e-02 + S 1.176e-02 1.218e-02 ----------------------------Description of solution---------------------------- - pH = 6.648 Charge balance - pe = 8.493 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 61°C) = 4120 - Density (g/cm³) = 0.98438 - Volume (L) = 1.05438 - Viscosity (mPa s) = 0.46328 + pH = 6.624 Charge balance + pe = 8.488 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 61°C) = 2902 + Density (g/cm³) = 0.98421 + Volume (L) = 1.05434 + Viscosity (mPa s) = 0.46273 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.594e-02 + Ionic strength (mol/kgw) = 2.624e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 61.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 14 Total H = 1.150124e+02 - Total O = 5.756123e+01 + Total O = 5.755494e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.504e-07 4.527e-07 -6.259 -6.344 -0.085 -3.73 - H+ 2.619e-07 2.250e-07 -6.582 -6.648 -0.066 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.33 -Ca 1.328e-02 - Ca+2 8.984e-03 4.410e-03 -2.047 -2.356 -0.309 -17.78 - CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 - CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) - CaOH+ 3.922e-09 3.252e-09 -8.407 -8.488 -0.081 (0) -H(0) 5.333e-34 - H2 2.666e-34 2.688e-34 -33.574 -33.571 0.004 28.58 -O(0) 2.658e-15 - O2 1.329e-15 1.340e-15 -14.877 -14.873 0.004 32.42 + OH- 5.081e-07 4.280e-07 -6.294 -6.369 -0.074 -3.78 + H+ 2.729e-07 2.379e-07 -6.564 -6.624 -0.060 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.33 +Ca 1.176e-02 + Ca+2 6.561e-03 3.486e-03 -2.183 -2.458 -0.275 -17.87 + CaSO4 5.196e-03 5.210e-03 -2.284 -2.283 0.001 9.70 + CaHSO4+ 9.530e-09 8.075e-09 -8.021 -8.093 -0.072 (0) + CaOH+ 2.869e-09 2.431e-09 -8.542 -8.614 -0.072 (0) +H(0) 6.113e-34 + H2 3.057e-34 3.075e-34 -33.515 -33.512 0.003 28.58 +O(0) 2.683e-15 + O2 1.341e-15 1.349e-15 -14.872 -14.870 0.003 32.42 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.151 -101.236 -0.085 21.29 - H2S 0.000e+00 0.000e+00 -101.271 -101.268 0.004 42.36 - S-2 0.000e+00 0.000e+00 -106.235 -106.550 -0.315 (0) - (H2S)2 0.000e+00 0.000e+00 -203.521 -203.517 0.004 28.03 -S(6) 1.328e-02 - SO4-2 8.984e-03 4.336e-03 -2.047 -2.363 -0.316 21.78 - CaSO4 4.291e-03 4.327e-03 -2.367 -2.364 0.004 8.39 - HSO4- 2.766e-07 2.294e-07 -6.558 -6.639 -0.081 41.59 - CaHSO4+ 1.466e-08 1.216e-08 -7.834 -7.915 -0.081 (0) + HS- 0.000e+00 0.000e+00 -101.004 -101.078 -0.074 21.26 + H2S 0.000e+00 0.000e+00 -101.088 -101.086 0.003 42.36 + S-2 0.000e+00 0.000e+00 -106.138 -106.417 -0.279 (0) + (H2S)2 0.000e+00 0.000e+00 -203.156 -203.153 0.003 28.03 +S(6) 1.176e-02 + SO4-2 6.560e-03 3.443e-03 -2.183 -2.463 -0.280 16.40 + CaSO4 5.196e-03 5.210e-03 -2.284 -2.283 0.001 9.70 + HSO4- 2.274e-07 1.927e-07 -6.643 -6.715 -0.072 41.55 + CaHSO4+ 9.530e-09 8.075e-09 -8.021 -8.093 -0.072 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(334 K, 1 atm) - Anhydrite 0.00 -4.72 -4.72 CaSO4 - Gypsum -0.06 -4.72 -4.66 CaSO4:2H2O - H2(g) -30.43 -33.57 -3.14 H2 + Anhydrite 0.00 -4.92 -4.92 CaSO4 + Gypsum -0.12 -4.92 -4.80 CaSO4:2H2O + H2(g) -30.37 -33.51 -3.14 H2 H2O(g) -0.69 -0.00 0.69 H2O - H2S(g) -99.96 -107.88 -7.92 H2S - O2(g) -11.81 -14.87 -3.07 O2 - Sulfur -75.12 -70.99 4.13 S + H2S(g) -99.78 -107.70 -7.92 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -74.99 -70.86 4.13 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3195,74 +3195,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.73 -4.73 1.000e+00 1.987e+00 9.865e-01 -Gypsum -0.07 -4.73 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.94 -4.94 1.000e+00 1.988e+00 9.880e-01 +Gypsum -0.13 -4.94 -4.81 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.300e-02 1.347e-02 - S 1.300e-02 1.347e-02 + Ca 1.154e-02 1.195e-02 + S 1.154e-02 1.195e-02 ----------------------------Description of solution---------------------------- - pH = 6.638 Charge balance - pe = 8.491 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 62°C) = 4104 - Density (g/cm³) = 0.98382 - Volume (L) = 1.05493 - Viscosity (mPa s) = 0.45638 + pH = 6.613 Charge balance + pe = 8.434 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 62°C) = 2873 + Density (g/cm³) = 0.98365 + Volume (L) = 1.05490 + Viscosity (mPa s) = 0.45582 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.526e-02 + Ionic strength (mol/kgw) = 2.558e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 62.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 14 Total H = 1.150124e+02 - Total O = 5.756010e+01 + Total O = 5.755403e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.665e-07 4.664e-07 -6.247 -6.331 -0.084 -3.75 - H+ 2.679e-07 2.303e-07 -6.572 -6.638 -0.066 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.34 -Ca 1.300e-02 - Ca+2 8.816e-03 4.343e-03 -2.055 -2.362 -0.308 -17.80 - CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 - CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) - CaOH+ 3.769e-09 3.128e-09 -8.424 -8.505 -0.081 (0) -H(0) 5.591e-34 - H2 2.795e-34 2.818e-34 -33.554 -33.550 0.004 28.58 -O(0) 4.363e-15 - O2 2.181e-15 2.199e-15 -14.661 -14.658 0.004 32.47 + OH- 5.220e-07 4.403e-07 -6.282 -6.356 -0.074 -3.80 + H+ 2.796e-07 2.439e-07 -6.554 -6.613 -0.059 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.34 +Ca 1.154e-02 + Ca+2 6.396e-03 3.415e-03 -2.194 -2.467 -0.272 -17.89 + CaSO4 5.141e-03 5.154e-03 -2.289 -2.288 0.001 9.74 + CaHSO4+ 9.623e-09 8.164e-09 -8.017 -8.088 -0.071 (0) + CaOH+ 2.738e-09 2.323e-09 -8.563 -8.634 -0.071 (0) +H(0) 8.177e-34 + H2 4.089e-34 4.113e-34 -33.388 -33.386 0.003 28.58 +O(0) 2.681e-15 + O2 1.340e-15 1.348e-15 -14.873 -14.870 0.003 32.47 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -101.169 -101.254 -0.084 21.28 - H2S 0.000e+00 0.000e+00 -101.285 -101.281 0.004 42.48 - S-2 0.000e+00 0.000e+00 -106.242 -106.555 -0.313 (0) - (H2S)2 0.000e+00 0.000e+00 -203.542 -203.538 0.004 27.96 -S(6) 1.300e-02 - SO4-2 8.816e-03 4.271e-03 -2.055 -2.369 -0.315 21.69 - CaSO4 4.188e-03 4.222e-03 -2.378 -2.375 0.004 8.41 - HSO4- 2.862e-07 2.376e-07 -6.543 -6.624 -0.081 41.59 - CaHSO4+ 1.494e-08 1.240e-08 -7.826 -7.906 -0.081 (0) + HS- 0.000e+00 0.000e+00 -100.601 -100.675 -0.074 21.24 + H2S 0.000e+00 0.000e+00 -100.680 -100.677 0.003 42.48 + S-2 0.000e+00 0.000e+00 -105.724 -106.001 -0.277 (0) + (H2S)2 0.000e+00 0.000e+00 -202.332 -202.330 0.003 27.96 +S(6) 1.154e-02 + SO4-2 6.396e-03 3.374e-03 -2.194 -2.472 -0.278 16.37 + CaSO4 5.141e-03 5.154e-03 -2.289 -2.288 0.001 9.74 + HSO4- 2.344e-07 1.988e-07 -6.630 -6.702 -0.071 41.56 + CaHSO4+ 9.623e-09 8.164e-09 -8.017 -8.088 -0.071 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(335 K, 1 atm) - Anhydrite 0.00 -4.73 -4.73 CaSO4 - Gypsum -0.07 -4.73 -4.66 CaSO4:2H2O - H2(g) -30.41 -33.55 -3.14 H2 + Anhydrite 0.00 -4.94 -4.94 CaSO4 + Gypsum -0.13 -4.94 -4.81 CaSO4:2H2O + H2(g) -30.25 -33.39 -3.14 H2 H2O(g) -0.67 -0.00 0.67 H2O - H2S(g) -99.97 -107.89 -7.92 H2S - O2(g) -11.59 -14.66 -3.07 O2 - Sulfur -75.14 -71.02 4.11 S + H2S(g) -99.37 -107.29 -7.92 H2S + O2(g) -11.80 -14.87 -3.07 O2 + Sulfur -74.70 -70.58 4.11 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3278,74 +3278,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.75 -4.75 1.000e+00 1.987e+00 9.868e-01 -Gypsum -0.08 -4.75 -4.66 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.96 -4.96 1.000e+00 1.988e+00 9.883e-01 +Gypsum -0.14 -4.96 -4.82 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.274e-02 1.320e-02 - S 1.274e-02 1.320e-02 + Ca 1.132e-02 1.173e-02 + S 1.132e-02 1.173e-02 ----------------------------Description of solution---------------------------- - pH = 6.628 Charge balance - pe = 8.383 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 63°C) = 4087 - Density (g/cm³) = 0.98326 - Volume (L) = 1.05550 - Viscosity (mPa s) = 0.44965 + pH = 6.602 Charge balance + pe = 8.380 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 63°C) = 2843 + Density (g/cm³) = 0.98309 + Volume (L) = 1.05547 + Viscosity (mPa s) = 0.44909 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.460e-02 + Ionic strength (mol/kgw) = 2.494e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 63.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755900e+01 + Total O = 5.755314e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.829e-07 4.805e-07 -6.234 -6.318 -0.084 -3.78 - H+ 2.740e-07 2.357e-07 -6.562 -6.628 -0.065 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.35 -Ca 1.274e-02 - Ca+2 8.650e-03 4.276e-03 -2.063 -2.369 -0.306 -17.82 - CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 - CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) - CaOH+ 3.623e-09 3.010e-09 -8.441 -8.521 -0.080 (0) -H(0) 9.565e-34 - H2 4.782e-34 4.821e-34 -33.320 -33.317 0.003 28.58 -O(0) 2.681e-15 - O2 1.340e-15 1.351e-15 -14.873 -14.869 0.003 32.51 + OH- 5.360e-07 4.529e-07 -6.271 -6.344 -0.073 -3.83 + H+ 2.863e-07 2.500e-07 -6.543 -6.602 -0.059 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.35 +Ca 1.132e-02 + Ca+2 6.236e-03 3.346e-03 -2.205 -2.475 -0.270 -17.92 + CaSO4 5.086e-03 5.099e-03 -2.294 -2.293 0.001 9.78 + CaHSO4+ 9.714e-09 8.252e-09 -8.013 -8.083 -0.071 (0) + CaOH+ 2.613e-09 2.220e-09 -8.583 -8.654 -0.071 (0) +H(0) 1.092e-33 + H2 5.458e-34 5.489e-34 -33.263 -33.260 0.002 28.58 +O(0) 2.678e-15 + O2 1.339e-15 1.347e-15 -14.873 -14.871 0.002 32.51 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -100.337 -100.421 -0.084 21.27 - H2S 0.000e+00 0.000e+00 -100.447 -100.444 0.003 42.59 - S-2 0.000e+00 0.000e+00 -105.397 -105.709 -0.312 (0) - (H2S)2 0.000e+00 0.000e+00 -201.861 -201.857 0.003 27.88 -S(6) 1.274e-02 - SO4-2 8.650e-03 4.207e-03 -2.063 -2.376 -0.313 21.59 - CaSO4 4.086e-03 4.119e-03 -2.389 -2.385 0.003 8.42 - HSO4- 2.961e-07 2.460e-07 -6.529 -6.609 -0.080 41.59 - CaHSO4+ 1.522e-08 1.265e-08 -7.818 -7.898 -0.080 (0) + HS- 0.000e+00 0.000e+00 -100.201 -100.274 -0.073 21.23 + H2S 0.000e+00 0.000e+00 -100.274 -100.271 0.002 42.59 + S-2 0.000e+00 0.000e+00 -105.313 -105.588 -0.274 (0) + (H2S)2 0.000e+00 0.000e+00 -201.515 -201.512 0.002 27.88 +S(6) 1.132e-02 + SO4-2 6.235e-03 3.307e-03 -2.205 -2.481 -0.275 16.33 + CaSO4 5.086e-03 5.099e-03 -2.294 -2.293 0.001 9.78 + HSO4- 2.415e-07 2.052e-07 -6.617 -6.688 -0.071 41.56 + CaHSO4+ 9.714e-09 8.252e-09 -8.013 -8.083 -0.071 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(336 K, 1 atm) - Anhydrite 0.00 -4.75 -4.75 CaSO4 - Gypsum -0.08 -4.75 -4.66 CaSO4:2H2O - H2(g) -30.18 -33.32 -3.14 H2 + Anhydrite 0.00 -4.96 -4.96 CaSO4 + Gypsum -0.14 -4.96 -4.82 CaSO4:2H2O + H2(g) -30.12 -33.26 -3.14 H2 H2O(g) -0.65 -0.00 0.65 H2O - H2S(g) -99.13 -107.05 -7.92 H2S + H2S(g) -98.95 -106.88 -7.92 H2S O2(g) -11.80 -14.87 -3.07 O2 - Sulfur -74.52 -70.42 4.09 S + Sulfur -74.40 -70.31 4.09 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3361,74 +3361,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.76 -4.76 1.000e+00 1.987e+00 9.871e-01 -Gypsum -0.09 -4.76 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.97 -4.97 1.000e+00 1.988e+00 9.885e-01 +Gypsum -0.15 -4.97 -4.83 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.247e-02 1.292e-02 - S 1.247e-02 1.292e-02 + Ca 1.111e-02 1.151e-02 + S 1.111e-02 1.151e-02 ----------------------------Description of solution---------------------------- - pH = 6.618 Charge balance + pH = 6.591 Charge balance pe = 8.328 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 64°C) = 4069 - Density (g/cm³) = 0.98269 - Volume (L) = 1.05607 - Viscosity (mPa s) = 0.44309 + Specific Conductance (µS/cm, 64°C) = 2814 + Density (g/cm³) = 0.98253 + Volume (L) = 1.05605 + Viscosity (mPa s) = 0.44252 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.395e-02 + Ionic strength (mol/kgw) = 2.432e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 64.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755791e+01 + Total O = 5.755226e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.996e-07 4.948e-07 -6.222 -6.306 -0.083 -3.81 - H+ 2.802e-07 2.411e-07 -6.553 -6.618 -0.065 0.00 - H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.36 -Ca 1.247e-02 - Ca+2 8.488e-03 4.210e-03 -2.071 -2.376 -0.305 -17.85 - CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 - CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) - CaOH+ 3.483e-09 2.897e-09 -8.458 -8.538 -0.080 (0) -H(0) 1.281e-33 - H2 6.407e-34 6.457e-34 -33.193 -33.190 0.003 28.58 -O(0) 2.677e-15 - O2 1.338e-15 1.349e-15 -14.873 -14.870 0.003 32.55 + OH- 5.504e-07 4.657e-07 -6.259 -6.332 -0.073 -3.86 + H+ 2.931e-07 2.562e-07 -6.533 -6.591 -0.058 0.00 + H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.36 +Ca 1.111e-02 + Ca+2 6.079e-03 3.277e-03 -2.216 -2.484 -0.268 -17.94 + CaSO4 5.031e-03 5.043e-03 -2.298 -2.297 0.001 9.83 + CaHSO4+ 9.804e-09 8.339e-09 -8.009 -8.079 -0.070 (0) + CaOH+ 2.495e-09 2.122e-09 -8.603 -8.673 -0.070 (0) +H(0) 1.451e-33 + H2 7.254e-34 7.294e-34 -33.139 -33.137 0.002 28.58 +O(0) 2.687e-15 + O2 1.343e-15 1.351e-15 -14.872 -14.869 0.002 32.55 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.929 -100.012 -0.083 21.25 - H2S 0.000e+00 0.000e+00 -100.034 -100.030 0.003 42.71 - S-2 0.000e+00 0.000e+00 -104.977 -105.287 -0.310 (0) - (H2S)2 0.000e+00 0.000e+00 -201.028 -201.025 0.003 27.81 -S(6) 1.247e-02 - SO4-2 8.488e-03 4.143e-03 -2.071 -2.383 -0.311 21.50 - CaSO4 3.986e-03 4.018e-03 -2.399 -2.396 0.003 8.44 - HSO4- 3.062e-07 2.547e-07 -6.514 -6.594 -0.080 41.59 - CaHSO4+ 1.550e-08 1.289e-08 -7.810 -7.890 -0.080 (0) + HS- 0.000e+00 0.000e+00 -99.808 -99.881 -0.073 21.22 + H2S 0.000e+00 0.000e+00 -99.875 -99.872 0.002 42.71 + S-2 0.000e+00 0.000e+00 -104.909 -105.182 -0.272 (0) + (H2S)2 0.000e+00 0.000e+00 -200.712 -200.709 0.002 27.81 +S(6) 1.111e-02 + SO4-2 6.079e-03 3.240e-03 -2.216 -2.489 -0.273 16.29 + CaSO4 5.031e-03 5.043e-03 -2.298 -2.297 0.001 9.83 + HSO4- 2.488e-07 2.116e-07 -6.604 -6.674 -0.070 41.56 + CaHSO4+ 9.804e-09 8.339e-09 -8.009 -8.079 -0.070 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(337 K, 1 atm) - Anhydrite 0.00 -4.76 -4.76 CaSO4 - Gypsum -0.09 -4.76 -4.67 CaSO4:2H2O - H2(g) -30.05 -33.19 -3.14 H2 + Anhydrite 0.00 -4.97 -4.97 CaSO4 + Gypsum -0.15 -4.97 -4.83 CaSO4:2H2O + H2(g) -30.00 -33.14 -3.14 H2 H2O(g) -0.63 -0.00 0.63 H2O - H2S(g) -98.71 -106.63 -7.92 H2S + H2S(g) -98.55 -106.47 -7.92 H2S O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -74.22 -70.14 4.08 S + Sulfur -74.11 -70.03 4.08 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3444,74 +3444,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.77 -4.77 1.000e+00 1.987e+00 9.873e-01 -Gypsum -0.10 -4.77 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -4.99 -4.99 1.000e+00 1.989e+00 9.887e-01 +Gypsum -0.16 -4.99 -4.84 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.222e-02 1.266e-02 - S 1.222e-02 1.266e-02 + Ca 1.090e-02 1.129e-02 + S 1.090e-02 1.129e-02 ----------------------------Description of solution---------------------------- - pH = 6.608 Charge balance - pe = 8.273 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 65°C) = 4050 - Density (g/cm³) = 0.98212 - Volume (L) = 1.05665 - Viscosity (mPa s) = 0.43668 + pH = 6.581 Charge balance + pe = 8.274 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 65°C) = 2784 + Density (g/cm³) = 0.98196 + Volume (L) = 1.05663 + Viscosity (mPa s) = 0.43612 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.331e-02 + Ionic strength (mol/kgw) = 2.370e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 65.00 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755684e+01 + Total O = 5.755139e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.167e-07 5.095e-07 -6.210 -6.293 -0.083 -3.84 - H+ 2.864e-07 2.466e-07 -6.543 -6.608 -0.065 0.00 + OH- 5.650e-07 4.787e-07 -6.248 -6.320 -0.072 -3.89 + H+ 3.000e-07 2.625e-07 -6.523 -6.581 -0.058 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.37 -Ca 1.222e-02 - Ca+2 8.328e-03 4.145e-03 -2.079 -2.382 -0.303 -17.87 - CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 - CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) - CaOH+ 3.350e-09 2.789e-09 -8.475 -8.555 -0.080 (0) -H(0) 1.710e-33 - H2 8.551e-34 8.617e-34 -33.068 -33.065 0.003 28.58 -O(0) 2.683e-15 - O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.59 +Ca 1.090e-02 + Ca+2 5.926e-03 3.210e-03 -2.227 -2.493 -0.266 -17.97 + CaSO4 4.975e-03 4.987e-03 -2.303 -2.302 0.001 9.87 + CaHSO4+ 9.892e-09 8.425e-09 -8.005 -8.074 -0.070 (0) + CaOH+ 2.383e-09 2.029e-09 -8.623 -8.693 -0.070 (0) +H(0) 1.929e-33 + H2 9.645e-34 9.698e-34 -33.016 -33.013 0.002 28.58 +O(0) 2.681e-15 + O2 1.341e-15 1.348e-15 -14.873 -14.870 0.002 32.59 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.527 -99.610 -0.083 21.24 - H2S 0.000e+00 0.000e+00 -99.626 -99.623 0.003 42.82 - S-2 0.000e+00 0.000e+00 -104.562 -104.871 -0.308 (0) - (H2S)2 0.000e+00 0.000e+00 -200.207 -200.204 0.003 27.73 -S(6) 1.222e-02 - SO4-2 8.328e-03 4.080e-03 -2.079 -2.389 -0.310 21.40 - CaSO4 3.888e-03 3.918e-03 -2.410 -2.407 0.003 8.45 - HSO4- 3.167e-07 2.636e-07 -6.499 -6.579 -0.080 41.59 - CaHSO4+ 1.578e-08 1.314e-08 -7.802 -7.881 -0.080 (0) + HS- 0.000e+00 0.000e+00 -99.414 -99.486 -0.072 21.20 + H2S 0.000e+00 0.000e+00 -99.475 -99.472 0.002 42.82 + S-2 0.000e+00 0.000e+00 -104.504 -104.774 -0.270 (0) + (H2S)2 0.000e+00 0.000e+00 -199.906 -199.903 0.002 27.73 +S(6) 1.090e-02 + SO4-2 5.926e-03 3.174e-03 -2.227 -2.498 -0.271 16.24 + CaSO4 4.975e-03 4.987e-03 -2.303 -2.302 0.001 9.87 + HSO4- 2.563e-07 2.183e-07 -6.591 -6.661 -0.070 41.56 + CaHSO4+ 9.892e-09 8.425e-09 -8.005 -8.074 -0.070 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(338 K, 1 atm) - Anhydrite 0.00 -4.77 -4.77 CaSO4 - Gypsum -0.10 -4.77 -4.67 CaSO4:2H2O - H2(g) -29.93 -33.06 -3.14 H2 + Anhydrite 0.00 -4.99 -4.99 CaSO4 + Gypsum -0.16 -4.99 -4.84 CaSO4:2H2O + H2(g) -29.88 -33.01 -3.14 H2 H2O(g) -0.61 -0.00 0.61 H2O - H2S(g) -98.29 -106.22 -7.92 H2S + H2S(g) -98.14 -106.07 -7.92 H2S O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.92 -69.86 4.06 S + Sulfur -73.82 -69.76 4.06 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3527,74 +3527,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.79 -4.79 1.000e+00 1.988e+00 9.876e-01 -Gypsum -0.11 -4.79 -4.67 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.01 -5.01 1.000e+00 1.989e+00 9.889e-01 +Gypsum -0.16 -5.01 -4.85 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.196e-02 1.239e-02 - S 1.196e-02 1.239e-02 + Ca 1.070e-02 1.108e-02 + S 1.070e-02 1.108e-02 ----------------------------Description of solution---------------------------- - pH = 6.598 Charge balance - pe = 8.218 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 66°C) = 4030 - Density (g/cm³) = 0.98154 - Volume (L) = 1.05724 - Viscosity (mPa s) = 0.43043 + pH = 6.571 Charge balance + pe = 8.222 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 66°C) = 2754 + Density (g/cm³) = 0.98139 + Volume (L) = 1.05722 + Viscosity (mPa s) = 0.42986 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.268e-02 + Ionic strength (mol/kgw) = 2.311e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 66.00 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755579e+01 + Total O = 5.755055e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.341e-07 5.244e-07 -6.198 -6.280 -0.082 -3.87 - H+ 2.927e-07 2.522e-07 -6.534 -6.598 -0.065 0.00 + OH- 5.798e-07 4.920e-07 -6.237 -6.308 -0.071 -3.92 + H+ 3.070e-07 2.688e-07 -6.513 -6.571 -0.058 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.38 -Ca 1.196e-02 - Ca+2 8.171e-03 4.081e-03 -2.088 -2.389 -0.301 -17.89 - CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 - CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) - CaOH+ 3.222e-09 2.685e-09 -8.492 -8.571 -0.079 (0) -H(0) 2.284e-33 - H2 1.142e-33 1.151e-33 -32.942 -32.939 0.003 28.58 -O(0) 2.676e-15 - O2 1.338e-15 1.348e-15 -14.873 -14.870 0.003 32.63 +Ca 1.070e-02 + Ca+2 5.777e-03 3.144e-03 -2.238 -2.502 -0.264 -18.00 + CaSO4 4.920e-03 4.931e-03 -2.308 -2.307 0.001 9.91 + CaHSO4+ 9.979e-09 8.510e-09 -8.001 -8.070 -0.069 (0) + CaOH+ 2.276e-09 1.941e-09 -8.643 -8.712 -0.069 (0) +H(0) 2.560e-33 + H2 1.280e-33 1.287e-33 -32.893 -32.890 0.002 28.58 +O(0) 2.675e-15 + O2 1.337e-15 1.344e-15 -14.874 -14.871 0.002 32.63 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -99.123 -99.205 -0.082 21.22 - H2S 0.000e+00 0.000e+00 -99.216 -99.213 0.003 42.94 - S-2 0.000e+00 0.000e+00 -104.146 -104.453 -0.307 (0) - (H2S)2 0.000e+00 0.000e+00 -199.383 -199.380 0.003 27.65 -S(6) 1.196e-02 - SO4-2 8.170e-03 4.018e-03 -2.088 -2.396 -0.308 21.29 - CaSO4 3.793e-03 3.821e-03 -2.421 -2.418 0.003 8.47 - HSO4- 3.274e-07 2.728e-07 -6.485 -6.564 -0.079 41.59 - CaHSO4+ 1.606e-08 1.338e-08 -7.794 -7.873 -0.079 (0) + HS- 0.000e+00 0.000e+00 -99.023 -99.095 -0.071 21.18 + H2S 0.000e+00 0.000e+00 -99.077 -99.075 0.002 42.94 + S-2 0.000e+00 0.000e+00 -104.102 -104.370 -0.268 (0) + (H2S)2 0.000e+00 0.000e+00 -199.106 -199.104 0.002 27.65 +S(6) 1.070e-02 + SO4-2 5.777e-03 3.110e-03 -2.238 -2.507 -0.269 16.20 + CaSO4 4.920e-03 4.931e-03 -2.308 -2.307 0.001 9.91 + HSO4- 2.640e-07 2.251e-07 -6.578 -6.648 -0.069 41.55 + CaHSO4+ 9.979e-09 8.510e-09 -8.001 -8.070 -0.069 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(339 K, 1 atm) - Anhydrite 0.00 -4.79 -4.79 CaSO4 - Gypsum -0.11 -4.79 -4.67 CaSO4:2H2O - H2(g) -29.80 -32.94 -3.14 H2 + Anhydrite 0.00 -5.01 -5.01 CaSO4 + Gypsum -0.16 -5.01 -4.85 CaSO4:2H2O + H2(g) -29.75 -32.89 -3.14 H2 H2O(g) -0.59 -0.00 0.59 H2O - H2S(g) -97.88 -105.80 -7.92 H2S + H2S(g) -97.74 -105.67 -7.92 H2S O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.62 -69.58 4.04 S + Sulfur -73.53 -69.49 4.04 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3610,74 +3610,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.80 -4.80 1.000e+00 1.988e+00 9.879e-01 -Gypsum -0.12 -4.80 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.03 -5.03 1.000e+00 1.989e+00 9.891e-01 +Gypsum -0.17 -5.03 -4.86 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.171e-02 1.214e-02 - S 1.171e-02 1.214e-02 + Ca 1.050e-02 1.087e-02 + S 1.050e-02 1.087e-02 ----------------------------Description of solution---------------------------- - pH = 6.589 Charge balance - pe = 8.164 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 67°C) = 4010 - Density (g/cm³) = 0.98095 - Volume (L) = 1.05783 - Viscosity (mPa s) = 0.42433 + pH = 6.560 Charge balance + pe = 8.170 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 67°C) = 2724 + Density (g/cm³) = 0.98081 + Volume (L) = 1.05781 + Viscosity (mPa s) = 0.42376 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.206e-02 + Ionic strength (mol/kgw) = 2.253e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 67.00 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755476e+01 + Total O = 5.754971e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.519e-07 5.397e-07 -6.186 -6.268 -0.082 -3.90 - H+ 2.990e-07 2.578e-07 -6.524 -6.589 -0.064 0.00 + OH- 5.949e-07 5.055e-07 -6.226 -6.296 -0.071 -3.95 + H+ 3.140e-07 2.752e-07 -6.503 -6.560 -0.057 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.39 -Ca 1.171e-02 - Ca+2 8.016e-03 4.018e-03 -2.096 -2.396 -0.300 -17.92 - CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 - CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) - CaOH+ 3.100e-09 2.586e-09 -8.509 -8.587 -0.079 (0) -H(0) 3.038e-33 - H2 1.519e-33 1.530e-33 -32.818 -32.815 0.003 28.58 -O(0) 2.684e-15 - O2 1.342e-15 1.352e-15 -14.872 -14.869 0.003 32.67 +Ca 1.050e-02 + Ca+2 5.632e-03 3.080e-03 -2.249 -2.511 -0.262 -18.02 + CaSO4 4.864e-03 4.875e-03 -2.313 -2.312 0.001 9.95 + CaHSO4+ 1.006e-08 8.593e-09 -7.997 -8.066 -0.069 (0) + CaOH+ 2.174e-09 1.856e-09 -8.663 -8.731 -0.069 (0) +H(0) 3.385e-33 + H2 1.692e-33 1.701e-33 -32.772 -32.769 0.002 28.58 +O(0) 2.676e-15 + O2 1.338e-15 1.345e-15 -14.874 -14.871 0.002 32.67 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.726 -98.808 -0.082 21.21 - H2S 0.000e+00 0.000e+00 -98.814 -98.811 0.003 43.05 - S-2 0.000e+00 0.000e+00 -103.737 -104.042 -0.305 (0) - (H2S)2 0.000e+00 0.000e+00 -198.573 -198.570 0.003 27.57 -S(6) 1.171e-02 - SO4-2 8.015e-03 3.957e-03 -2.096 -2.403 -0.307 21.19 - CaSO4 3.699e-03 3.726e-03 -2.432 -2.429 0.003 8.48 - HSO4- 3.384e-07 2.823e-07 -6.471 -6.549 -0.079 41.59 - CaHSO4+ 1.635e-08 1.363e-08 -7.787 -7.865 -0.079 (0) + HS- 0.000e+00 0.000e+00 -98.638 -98.709 -0.071 21.16 + H2S 0.000e+00 0.000e+00 -98.686 -98.684 0.002 43.05 + S-2 0.000e+00 0.000e+00 -103.706 -103.972 -0.266 (0) + (H2S)2 0.000e+00 0.000e+00 -198.318 -198.316 0.002 27.57 +S(6) 1.050e-02 + SO4-2 5.631e-03 3.047e-03 -2.249 -2.516 -0.267 16.15 + CaSO4 4.864e-03 4.875e-03 -2.313 -2.312 0.001 9.95 + HSO4- 2.718e-07 2.321e-07 -6.566 -6.634 -0.069 41.55 + CaHSO4+ 1.006e-08 8.593e-09 -7.997 -8.066 -0.069 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(340 K, 1 atm) - Anhydrite 0.00 -4.80 -4.80 CaSO4 - Gypsum -0.12 -4.80 -4.68 CaSO4:2H2O - H2(g) -29.68 -32.82 -3.14 H2 + Anhydrite 0.00 -5.03 -5.03 CaSO4 + Gypsum -0.17 -5.03 -4.86 CaSO4:2H2O + H2(g) -29.63 -32.77 -3.14 H2 H2O(g) -0.57 -0.00 0.57 H2O - H2S(g) -97.47 -105.40 -7.93 H2S + H2S(g) -97.34 -105.27 -7.93 H2S O2(g) -11.79 -14.87 -3.08 O2 - Sulfur -73.33 -69.30 4.02 S + Sulfur -73.25 -69.22 4.02 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3693,74 +3693,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.81 -4.81 1.000e+00 1.988e+00 9.881e-01 -Gypsum -0.13 -4.81 -4.68 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.05 -5.05 1.000e+00 1.989e+00 9.893e-01 +Gypsum -0.18 -5.05 -4.87 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.147e-02 1.188e-02 - S 1.147e-02 1.188e-02 + Ca 1.030e-02 1.067e-02 + S 1.030e-02 1.067e-02 ----------------------------Description of solution---------------------------- - pH = 6.579 Charge balance - pe = 8.110 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 68°C) = 3989 - Density (g/cm³) = 0.98037 - Volume (L) = 1.05843 - Viscosity (mPa s) = 0.41837 + pH = 6.550 Charge balance + pe = 8.118 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 68°C) = 2694 + Density (g/cm³) = 0.98023 + Volume (L) = 1.05841 + Viscosity (mPa s) = 0.41780 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.145e-02 + Ionic strength (mol/kgw) = 2.196e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 68.00 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755375e+01 + Total O = 5.754889e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.700e-07 5.553e-07 -6.174 -6.255 -0.082 -3.93 - H+ 3.054e-07 2.634e-07 -6.515 -6.579 -0.064 0.00 + OH- 6.102e-07 5.192e-07 -6.215 -6.285 -0.070 -3.99 + H+ 3.212e-07 2.818e-07 -6.493 -6.550 -0.057 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.40 -Ca 1.147e-02 - Ca+2 7.864e-03 3.955e-03 -2.104 -2.403 -0.298 -17.95 - CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 - CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) - CaOH+ 2.984e-09 2.491e-09 -8.525 -8.604 -0.078 (0) -H(0) 4.040e-33 - H2 2.020e-33 2.035e-33 -32.695 -32.692 0.003 28.58 -O(0) 2.683e-15 - O2 1.342e-15 1.351e-15 -14.872 -14.869 0.003 32.71 +Ca 1.030e-02 + Ca+2 5.490e-03 3.016e-03 -2.260 -2.521 -0.260 -18.05 + CaSO4 4.808e-03 4.819e-03 -2.318 -2.317 0.001 9.99 + CaHSO4+ 1.015e-08 8.675e-09 -7.994 -8.062 -0.068 (0) + CaOH+ 2.077e-09 1.776e-09 -8.682 -8.751 -0.068 (0) +H(0) 4.465e-33 + H2 2.232e-33 2.244e-33 -32.651 -32.649 0.002 28.58 +O(0) 2.679e-15 + O2 1.339e-15 1.346e-15 -14.873 -14.871 0.002 32.71 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -98.329 -98.410 -0.082 21.19 - H2S 0.000e+00 0.000e+00 -98.411 -98.408 0.003 43.16 - S-2 0.000e+00 0.000e+00 -103.327 -103.631 -0.304 (0) - (H2S)2 0.000e+00 0.000e+00 -197.763 -197.760 0.003 27.49 -S(6) 1.147e-02 - SO4-2 7.863e-03 3.896e-03 -2.104 -2.409 -0.305 21.08 - CaSO4 3.606e-03 3.633e-03 -2.443 -2.440 0.003 8.50 - HSO4- 3.498e-07 2.920e-07 -6.456 -6.535 -0.078 41.59 - CaHSO4+ 1.663e-08 1.388e-08 -7.779 -7.858 -0.078 (0) + HS- 0.000e+00 0.000e+00 -98.257 -98.327 -0.070 21.15 + H2S 0.000e+00 0.000e+00 -98.298 -98.296 0.002 43.16 + S-2 0.000e+00 0.000e+00 -103.313 -103.577 -0.264 (0) + (H2S)2 0.000e+00 0.000e+00 -197.537 -197.535 0.002 27.49 +S(6) 1.030e-02 + SO4-2 5.489e-03 2.985e-03 -2.260 -2.525 -0.265 16.09 + CaSO4 4.808e-03 4.819e-03 -2.318 -2.317 0.001 9.99 + HSO4- 2.798e-07 2.392e-07 -6.553 -6.621 -0.068 41.55 + CaHSO4+ 1.015e-08 8.675e-09 -7.994 -8.062 -0.068 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(341 K, 1 atm) - Anhydrite 0.00 -4.81 -4.81 CaSO4 - Gypsum -0.13 -4.81 -4.68 CaSO4:2H2O - H2(g) -29.55 -32.69 -3.14 H2 + Anhydrite 0.00 -5.05 -5.05 CaSO4 + Gypsum -0.18 -5.05 -4.87 CaSO4:2H2O + H2(g) -29.51 -32.65 -3.14 H2 H2O(g) -0.55 -0.00 0.55 H2O - H2S(g) -97.06 -104.99 -7.93 H2S - O2(g) -11.78 -14.87 -3.08 O2 - Sulfur -73.03 -69.03 4.00 S + H2S(g) -96.95 -104.88 -7.93 H2S + O2(g) -11.79 -14.87 -3.08 O2 + Sulfur -72.96 -68.96 4.00 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3776,74 +3776,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.83 -4.83 1.000e+00 1.988e+00 9.884e-01 -Gypsum -0.14 -4.83 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.06 -5.06 1.000e+00 1.990e+00 9.895e-01 +Gypsum -0.19 -5.06 -4.88 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.123e-02 1.163e-02 - S 1.123e-02 1.163e-02 + Ca 1.010e-02 1.047e-02 + S 1.010e-02 1.047e-02 ----------------------------Description of solution---------------------------- - pH = 6.570 Charge balance - pe = 8.057 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 69°C) = 3968 - Density (g/cm³) = 0.97977 - Volume (L) = 1.05904 - Viscosity (mPa s) = 0.41255 + pH = 6.540 Charge balance + pe = 8.067 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 69°C) = 2664 + Density (g/cm³) = 0.97964 + Volume (L) = 1.05902 + Viscosity (mPa s) = 0.41198 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.086e-02 + Ionic strength (mol/kgw) = 2.140e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 69.00 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755276e+01 + Total O = 5.754809e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.884e-07 5.712e-07 -6.162 -6.243 -0.081 -3.97 - H+ 3.118e-07 2.692e-07 -6.506 -6.570 -0.064 0.00 + OH- 6.258e-07 5.332e-07 -6.204 -6.273 -0.070 -4.02 + H+ 3.284e-07 2.883e-07 -6.484 -6.540 -0.056 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.42 -Ca 1.123e-02 - Ca+2 7.714e-03 3.893e-03 -2.113 -2.410 -0.297 -17.97 - CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 - CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) - CaOH+ 2.872e-09 2.400e-09 -8.542 -8.620 -0.078 (0) -H(0) 5.355e-33 - H2 2.678e-33 2.697e-33 -32.572 -32.569 0.003 28.58 -O(0) 2.690e-15 - O2 1.345e-15 1.355e-15 -14.871 -14.868 0.003 32.75 +Ca 1.010e-02 + Ca+2 5.351e-03 2.954e-03 -2.272 -2.530 -0.258 -18.08 + CaSO4 4.752e-03 4.763e-03 -2.323 -2.322 0.001 10.03 + CaHSO4+ 1.023e-08 8.756e-09 -7.990 -8.058 -0.067 (0) + CaOH+ 1.986e-09 1.700e-09 -8.702 -8.770 -0.067 (0) +H(0) 5.877e-33 + H2 2.939e-33 2.953e-33 -32.532 -32.530 0.002 28.58 +O(0) 2.681e-15 + O2 1.340e-15 1.347e-15 -14.873 -14.871 0.002 32.75 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.937 -98.018 -0.081 21.17 - H2S 0.000e+00 0.000e+00 -98.014 -98.010 0.003 43.27 - S-2 0.000e+00 0.000e+00 -102.923 -103.225 -0.302 (0) - (H2S)2 0.000e+00 0.000e+00 -196.962 -196.959 0.003 27.41 -S(6) 1.123e-02 - SO4-2 7.714e-03 3.837e-03 -2.113 -2.416 -0.303 20.97 - CaSO4 3.516e-03 3.541e-03 -2.454 -2.451 0.003 8.51 - HSO4- 3.614e-07 3.019e-07 -6.442 -6.520 -0.078 41.58 - CaHSO4+ 1.692e-08 1.413e-08 -7.772 -7.850 -0.078 (0) + HS- 0.000e+00 0.000e+00 -97.879 -97.948 -0.070 21.12 + H2S 0.000e+00 0.000e+00 -97.913 -97.911 0.002 43.27 + S-2 0.000e+00 0.000e+00 -102.924 -103.185 -0.262 (0) + (H2S)2 0.000e+00 0.000e+00 -196.762 -196.760 0.002 27.41 +S(6) 1.010e-02 + SO4-2 5.351e-03 2.924e-03 -2.272 -2.534 -0.262 16.04 + CaSO4 4.752e-03 4.763e-03 -2.323 -2.322 0.001 10.03 + HSO4- 2.880e-07 2.465e-07 -6.541 -6.608 -0.067 41.54 + CaHSO4+ 1.023e-08 8.756e-09 -7.990 -8.058 -0.067 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(342 K, 1 atm) - Anhydrite 0.00 -4.83 -4.83 CaSO4 - Gypsum -0.14 -4.83 -4.69 CaSO4:2H2O - H2(g) -29.43 -32.57 -3.14 H2 + Anhydrite 0.00 -5.06 -5.06 CaSO4 + Gypsum -0.19 -5.06 -4.88 CaSO4:2H2O + H2(g) -29.39 -32.53 -3.14 H2 H2O(g) -0.53 -0.00 0.53 H2O - H2S(g) -96.66 -104.59 -7.93 H2S + H2S(g) -96.56 -104.49 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -72.74 -68.76 3.99 S + Sulfur -72.68 -68.70 3.99 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3859,26 +3859,26 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.84 -4.84 1.000e+00 1.989e+00 9.886e-01 -Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.08 -5.08 1.000e+00 1.990e+00 9.897e-01 +Gypsum -0.19 -5.08 -4.89 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.099e-02 1.139e-02 - S 1.099e-02 1.139e-02 + Ca 9.912e-03 1.027e-02 + S 9.912e-03 1.027e-02 ----------------------------Description of solution---------------------------- - pH = 6.561 Charge balance - pe = 8.003 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 70°C) = 3946 - Density (g/cm³) = 0.97917 - Volume (L) = 1.05965 - Viscosity (mPa s) = 0.40686 + pH = 6.530 Charge balance + pe = 8.016 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 70°C) = 2633 + Density (g/cm³) = 0.97904 + Volume (L) = 1.05964 + Viscosity (mPa s) = 0.40630 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.027e-02 + Ionic strength (mol/kgw) = 2.086e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 70.00 @@ -3886,47 +3886,47 @@ Gypsum -0.15 -4.84 -4.69 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755178e+01 + Total O = 5.754729e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.072e-07 5.874e-07 -6.150 -6.231 -0.081 -4.00 - H+ 3.183e-07 2.749e-07 -6.497 -6.561 -0.064 0.00 + OH- 6.416e-07 5.475e-07 -6.193 -6.262 -0.069 -4.06 + H+ 3.357e-07 2.950e-07 -6.474 -6.530 -0.056 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.43 -Ca 1.099e-02 - Ca+2 7.567e-03 3.832e-03 -2.121 -2.417 -0.295 -18.00 - CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 - CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) - CaOH+ 2.765e-09 2.312e-09 -8.558 -8.636 -0.078 (0) -H(0) 7.103e-33 - H2 3.551e-33 3.576e-33 -32.450 -32.447 0.003 28.58 -O(0) 2.685e-15 - O2 1.343e-15 1.352e-15 -14.872 -14.869 0.003 32.79 +Ca 9.912e-03 + Ca+2 5.216e-03 2.893e-03 -2.283 -2.539 -0.256 -18.11 + CaSO4 4.696e-03 4.706e-03 -2.328 -2.327 0.001 10.07 + CaHSO4+ 1.031e-08 8.835e-09 -7.987 -8.054 -0.067 (0) + CaOH+ 1.898e-09 1.627e-09 -8.722 -8.789 -0.067 (0) +H(0) 7.729e-33 + H2 3.864e-33 3.883e-33 -32.413 -32.411 0.002 28.58 +O(0) 2.677e-15 + O2 1.339e-15 1.345e-15 -14.873 -14.871 0.002 32.79 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.543 -97.624 -0.081 21.15 - H2S 0.000e+00 0.000e+00 -97.614 -97.611 0.003 43.37 - S-2 0.000e+00 0.000e+00 -102.517 -102.818 -0.300 (0) - (H2S)2 0.000e+00 0.000e+00 -196.159 -196.156 0.003 27.32 -S(6) 1.099e-02 - SO4-2 7.567e-03 3.778e-03 -2.121 -2.423 -0.302 20.86 - CaSO4 3.428e-03 3.452e-03 -2.465 -2.462 0.003 8.53 - HSO4- 3.733e-07 3.122e-07 -6.428 -6.506 -0.078 41.58 - CaHSO4+ 1.720e-08 1.438e-08 -7.764 -7.842 -0.078 (0) + HS- 0.000e+00 0.000e+00 -97.502 -97.570 -0.069 21.10 + H2S 0.000e+00 0.000e+00 -97.530 -97.527 0.002 43.37 + S-2 0.000e+00 0.000e+00 -102.536 -102.795 -0.259 (0) + (H2S)2 0.000e+00 0.000e+00 -195.990 -195.988 0.002 27.32 +S(6) 9.912e-03 + SO4-2 5.216e-03 2.864e-03 -2.283 -2.543 -0.260 15.98 + CaSO4 4.696e-03 4.706e-03 -2.328 -2.327 0.001 10.07 + HSO4- 2.964e-07 2.540e-07 -6.528 -6.595 -0.067 41.54 + CaHSO4+ 1.031e-08 8.835e-09 -7.987 -8.054 -0.067 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(343 K, 1 atm) - Anhydrite 0.00 -4.84 -4.84 CaSO4 - Gypsum -0.15 -4.84 -4.69 CaSO4:2H2O - H2(g) -29.31 -32.45 -3.14 H2 + Anhydrite 0.00 -5.08 -5.08 CaSO4 + Gypsum -0.19 -5.08 -4.89 CaSO4:2H2O + H2(g) -29.27 -32.41 -3.14 H2 H2O(g) -0.52 -0.00 0.51 H2O - H2S(g) -96.25 -104.18 -7.93 H2S + H2S(g) -96.17 -104.10 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -72.45 -68.48 3.97 S + Sulfur -72.40 -68.44 3.97 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3942,26 +3942,26 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.85 -4.85 1.000e+00 1.989e+00 9.888e-01 -Gypsum -0.16 -4.85 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.10 -5.10 1.000e+00 1.990e+00 9.899e-01 +Gypsum -0.20 -5.10 -4.90 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.076e-02 1.115e-02 - S 1.076e-02 1.115e-02 + Ca 9.724e-03 1.007e-02 + S 9.724e-03 1.007e-02 ----------------------------Description of solution---------------------------- - pH = 6.552 Charge balance - pe = 7.950 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 71°C) = 3923 - Density (g/cm³) = 0.97857 - Volume (L) = 1.06027 - Viscosity (mPa s) = 0.40131 + pH = 6.520 Charge balance + pe = 7.965 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 71°C) = 2603 + Density (g/cm³) = 0.97844 + Volume (L) = 1.06026 + Viscosity (mPa s) = 0.40075 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.969e-02 + Ionic strength (mol/kgw) = 2.034e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 71.00 @@ -3969,47 +3969,47 @@ Gypsum -0.16 -4.85 -4.70 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 Total H = 1.150124e+02 - Total O = 5.755082e+01 + Total O = 5.754652e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.264e-07 6.040e-07 -6.139 -6.219 -0.080 -4.04 - H+ 3.249e-07 2.808e-07 -6.488 -6.552 -0.063 0.00 + OH- 6.577e-07 5.620e-07 -6.182 -6.250 -0.068 -4.09 + H+ 3.431e-07 3.018e-07 -6.465 -6.520 -0.056 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.44 -Ca 1.076e-02 - Ca+2 7.423e-03 3.772e-03 -2.129 -2.423 -0.294 -18.03 - CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 - CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) - CaOH+ 2.663e-09 2.229e-09 -8.575 -8.652 -0.077 (0) -H(0) 9.405e-33 - H2 4.703e-33 4.735e-33 -32.328 -32.325 0.003 28.58 -O(0) 2.681e-15 - O2 1.340e-15 1.349e-15 -14.873 -14.870 0.003 32.83 +Ca 9.724e-03 + Ca+2 5.084e-03 2.833e-03 -2.294 -2.548 -0.254 -18.14 + CaSO4 4.640e-03 4.650e-03 -2.333 -2.333 0.001 10.11 + CaHSO4+ 1.038e-08 8.913e-09 -7.984 -8.050 -0.066 (0) + CaOH+ 1.815e-09 1.558e-09 -8.741 -8.808 -0.066 (0) +H(0) 1.014e-32 + H2 5.069e-33 5.093e-33 -32.295 -32.293 0.002 28.58 +O(0) 2.676e-15 + O2 1.338e-15 1.344e-15 -14.874 -14.872 0.002 32.83 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -97.152 -97.232 -0.080 21.12 - H2S 0.000e+00 0.000e+00 -97.217 -97.215 0.003 43.48 - S-2 0.000e+00 0.000e+00 -102.114 -102.413 -0.299 (0) - (H2S)2 0.000e+00 0.000e+00 -195.361 -195.358 0.003 27.24 -S(6) 1.076e-02 - SO4-2 7.422e-03 3.719e-03 -2.129 -2.430 -0.300 20.74 - CaSO4 3.341e-03 3.364e-03 -2.476 -2.473 0.003 8.54 - HSO4- 3.856e-07 3.227e-07 -6.414 -6.491 -0.077 41.57 - CaHSO4+ 1.748e-08 1.464e-08 -7.757 -7.835 -0.077 (0) + HS- 0.000e+00 0.000e+00 -97.128 -97.197 -0.068 21.08 + H2S 0.000e+00 0.000e+00 -97.150 -97.148 0.002 43.48 + S-2 0.000e+00 0.000e+00 -102.152 -102.409 -0.257 (0) + (H2S)2 0.000e+00 0.000e+00 -195.226 -195.224 0.002 27.24 +S(6) 9.724e-03 + SO4-2 5.084e-03 2.806e-03 -2.294 -2.552 -0.258 15.91 + CaSO4 4.640e-03 4.650e-03 -2.333 -2.333 0.001 10.11 + HSO4- 3.049e-07 2.617e-07 -6.516 -6.582 -0.066 41.53 + CaHSO4+ 1.038e-08 8.913e-09 -7.984 -8.050 -0.066 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(344 K, 1 atm) - Anhydrite 0.00 -4.85 -4.85 CaSO4 - Gypsum -0.16 -4.85 -4.70 CaSO4:2H2O - H2(g) -29.19 -32.32 -3.14 H2 + Anhydrite 0.00 -5.10 -5.10 CaSO4 + Gypsum -0.20 -5.10 -4.90 CaSO4:2H2O + H2(g) -29.16 -32.29 -3.14 H2 H2O(g) -0.50 -0.00 0.50 H2O - H2S(g) -95.85 -103.78 -7.93 H2S + H2S(g) -95.79 -103.72 -7.93 H2S O2(g) -11.78 -14.87 -3.09 O2 - Sulfur -72.16 -68.21 3.95 S + Sulfur -72.13 -68.18 3.95 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4025,74 +4025,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.87 -4.87 1.000e+00 1.989e+00 9.891e-01 -Gypsum -0.17 -4.87 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.12 -5.12 1.000e+00 1.990e+00 9.901e-01 +Gypsum -0.21 -5.12 -4.91 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.054e-02 1.092e-02 - S 1.054e-02 1.092e-02 + Ca 9.540e-03 9.883e-03 + S 9.540e-03 9.883e-03 ----------------------------Description of solution---------------------------- - pH = 6.543 Charge balance - pe = 7.926 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 72°C) = 3900 - Density (g/cm³) = 0.97796 - Volume (L) = 1.06090 - Viscosity (mPa s) = 0.39588 + pH = 6.511 Charge balance + pe = 7.915 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 72°C) = 2572 + Density (g/cm³) = 0.97784 + Volume (L) = 1.06089 + Viscosity (mPa s) = 0.39533 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.912e-02 + Ionic strength (mol/kgw) = 1.982e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 72.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 14 Total H = 1.150124e+02 - Total O = 5.754988e+01 + Total O = 5.754575e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.459e-07 6.209e-07 -6.127 -6.207 -0.080 -4.08 - H+ 3.314e-07 2.866e-07 -6.480 -6.543 -0.063 0.00 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.45 -Ca 1.054e-02 - Ca+2 7.281e-03 3.713e-03 -2.138 -2.430 -0.292 -18.06 - CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 - CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) - CaOH+ 2.565e-09 2.149e-09 -8.591 -8.668 -0.077 (0) -H(0) 1.086e-32 - H2 5.432e-33 5.469e-33 -32.265 -32.262 0.003 28.58 -O(0) 3.505e-15 - O2 1.752e-15 1.764e-15 -14.756 -14.753 0.003 32.87 + OH- 6.741e-07 5.768e-07 -6.171 -6.239 -0.068 -4.13 + H+ 3.505e-07 3.086e-07 -6.455 -6.511 -0.055 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.45 +Ca 9.540e-03 + Ca+2 4.956e-03 2.774e-03 -2.305 -2.557 -0.252 -18.17 + CaSO4 4.584e-03 4.593e-03 -2.339 -2.338 0.001 10.15 + CaHSO4+ 1.046e-08 8.989e-09 -7.980 -8.046 -0.066 (0) + CaOH+ 1.736e-09 1.491e-09 -8.761 -8.826 -0.066 (0) +H(0) 1.325e-32 + H2 6.625e-33 6.656e-33 -32.179 -32.177 0.002 28.58 +O(0) 2.682e-15 + O2 1.341e-15 1.347e-15 -14.873 -14.871 0.002 32.87 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.998 -97.077 -0.080 21.10 - H2S 0.000e+00 0.000e+00 -97.057 -97.054 0.003 43.59 - S-2 0.000e+00 0.000e+00 -101.948 -102.245 -0.297 (0) - (H2S)2 0.000e+00 0.000e+00 -195.036 -195.033 0.003 27.16 -S(6) 1.054e-02 - SO4-2 7.280e-03 3.662e-03 -2.138 -2.436 -0.298 20.63 - CaSO4 3.256e-03 3.278e-03 -2.487 -2.484 0.003 8.55 - HSO4- 3.981e-07 3.336e-07 -6.400 -6.477 -0.077 41.56 - CaHSO4+ 1.777e-08 1.489e-08 -7.750 -7.827 -0.077 (0) + HS- 0.000e+00 0.000e+00 -96.761 -96.829 -0.068 21.06 + H2S 0.000e+00 0.000e+00 -96.776 -96.774 0.002 43.59 + S-2 0.000e+00 0.000e+00 -101.773 -102.029 -0.255 (0) + (H2S)2 0.000e+00 0.000e+00 -194.474 -194.472 0.002 27.16 +S(6) 9.540e-03 + SO4-2 4.955e-03 2.748e-03 -2.305 -2.561 -0.256 15.84 + CaSO4 4.584e-03 4.593e-03 -2.339 -2.338 0.001 10.15 + HSO4- 3.136e-07 2.695e-07 -6.504 -6.569 -0.066 41.52 + CaHSO4+ 1.046e-08 8.989e-09 -7.980 -8.046 -0.066 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(345 K, 1 atm) - Anhydrite 0.00 -4.87 -4.87 CaSO4 - Gypsum -0.17 -4.87 -4.70 CaSO4:2H2O - H2(g) -29.13 -32.26 -3.13 H2 + Anhydrite 0.00 -5.12 -5.12 CaSO4 + Gypsum -0.21 -5.12 -4.91 CaSO4:2H2O + H2(g) -29.04 -32.18 -3.13 H2 H2O(g) -0.48 -0.00 0.48 H2O - H2S(g) -95.69 -103.62 -7.93 H2S - O2(g) -11.66 -14.75 -3.09 O2 - Sulfur -72.05 -68.12 3.93 S + H2S(g) -95.41 -103.34 -7.93 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -71.86 -67.92 3.93 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4108,74 +4108,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.88 -4.88 1.000e+00 1.989e+00 9.893e-01 -Gypsum -0.18 -4.88 -4.70 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.14 -5.14 1.000e+00 1.990e+00 9.903e-01 +Gypsum -0.22 -5.14 -4.92 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.031e-02 1.069e-02 - S 1.031e-02 1.069e-02 + Ca 9.358e-03 9.695e-03 + S 9.358e-03 9.695e-03 ----------------------------Description of solution---------------------------- - pH = 6.534 Charge balance - pe = 7.873 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 73°C) = 3876 - Density (g/cm³) = 0.97735 - Volume (L) = 1.06153 - Viscosity (mPa s) = 0.39058 + pH = 6.501 Charge balance + pe = 7.865 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 73°C) = 2541 + Density (g/cm³) = 0.97723 + Volume (L) = 1.06152 + Viscosity (mPa s) = 0.39003 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.856e-02 + Ionic strength (mol/kgw) = 1.932e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 73.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 14 Total H = 1.150124e+02 - Total O = 5.754896e+01 + Total O = 5.754500e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.658e-07 6.382e-07 -6.116 -6.195 -0.079 -4.12 - H+ 3.381e-07 2.926e-07 -6.471 -6.534 -0.063 0.00 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.46 -Ca 1.031e-02 - Ca+2 7.141e-03 3.654e-03 -2.146 -2.437 -0.291 -18.09 - CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 - CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) - CaOH+ 2.471e-09 2.072e-09 -8.607 -8.684 -0.076 (0) -H(0) 1.432e-32 - H2 7.162e-33 7.209e-33 -32.145 -32.142 0.003 28.58 -O(0) 3.506e-15 - O2 1.753e-15 1.765e-15 -14.756 -14.753 0.003 32.91 + OH- 6.907e-07 5.918e-07 -6.161 -6.228 -0.067 -4.17 + H+ 3.581e-07 3.155e-07 -6.446 -6.501 -0.055 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.46 +Ca 9.358e-03 + Ca+2 4.830e-03 2.716e-03 -2.316 -2.566 -0.250 -18.20 + CaSO4 4.528e-03 4.537e-03 -2.344 -2.343 0.001 10.18 + CaHSO4+ 1.053e-08 9.064e-09 -7.977 -8.043 -0.065 (0) + CaOH+ 1.660e-09 1.428e-09 -8.780 -8.845 -0.065 (0) +H(0) 1.731e-32 + H2 8.653e-33 8.692e-33 -32.063 -32.061 0.002 28.58 +O(0) 2.681e-15 + O2 1.341e-15 1.347e-15 -14.873 -14.871 0.002 32.91 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -96.613 -96.692 -0.079 21.08 - H2S 0.000e+00 0.000e+00 -96.667 -96.664 0.003 43.69 - S-2 0.000e+00 0.000e+00 -101.551 -101.847 -0.296 (0) - (H2S)2 0.000e+00 0.000e+00 -194.251 -194.248 0.003 27.07 -S(6) 1.031e-02 - SO4-2 7.141e-03 3.605e-03 -2.146 -2.443 -0.297 20.51 - CaSO4 3.173e-03 3.194e-03 -2.499 -2.496 0.003 8.57 - HSO4- 4.110e-07 3.447e-07 -6.386 -6.463 -0.076 41.55 - CaHSO4+ 1.806e-08 1.514e-08 -7.743 -7.820 -0.076 (0) + HS- 0.000e+00 0.000e+00 -96.395 -96.462 -0.067 21.03 + H2S 0.000e+00 0.000e+00 -96.403 -96.401 0.002 43.69 + S-2 0.000e+00 0.000e+00 -101.396 -101.649 -0.253 (0) + (H2S)2 0.000e+00 0.000e+00 -193.723 -193.721 0.002 27.07 +S(6) 9.358e-03 + SO4-2 4.830e-03 2.692e-03 -2.316 -2.570 -0.254 15.78 + CaSO4 4.528e-03 4.537e-03 -2.344 -2.343 0.001 10.18 + HSO4- 3.226e-07 2.775e-07 -6.491 -6.557 -0.065 41.51 + CaHSO4+ 1.053e-08 9.064e-09 -7.977 -8.043 -0.065 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(346 K, 1 atm) - Anhydrite 0.00 -4.88 -4.88 CaSO4 - Gypsum -0.18 -4.88 -4.70 CaSO4:2H2O - H2(g) -29.01 -32.14 -3.13 H2 + Anhydrite 0.00 -5.14 -5.14 CaSO4 + Gypsum -0.22 -5.14 -4.92 CaSO4:2H2O + H2(g) -28.93 -32.06 -3.13 H2 H2O(g) -0.46 -0.00 0.46 H2O - H2S(g) -95.29 -103.23 -7.94 H2S - O2(g) -11.66 -14.75 -3.09 O2 - Sulfur -71.77 -67.85 3.92 S + H2S(g) -95.03 -102.96 -7.94 H2S + O2(g) -11.78 -14.87 -3.09 O2 + Sulfur -71.59 -67.67 3.92 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4191,74 +4191,74 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.89 -4.89 1.000e+00 1.990e+00 9.895e-01 -Gypsum -0.18 -4.89 -4.71 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.15 -5.15 1.000e+00 1.990e+00 9.905e-01 +Gypsum -0.22 -5.15 -4.93 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 1.010e-02 1.046e-02 - S 1.010e-02 1.046e-02 + Ca 9.180e-03 9.511e-03 + S 9.180e-03 9.511e-03 ----------------------------Description of solution---------------------------- - pH = 6.525 Charge balance - pe = 7.790 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 74°C) = 3851 - Density (g/cm³) = 0.97673 - Volume (L) = 1.06217 - Viscosity (mPa s) = 0.38540 + pH = 6.491 Charge balance + pe = 7.816 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 74°C) = 2511 + Density (g/cm³) = 0.97662 + Volume (L) = 1.06216 + Viscosity (mPa s) = 0.38485 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.802e-02 + Ionic strength (mol/kgw) = 1.883e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 74.00 - Electrical balance (eq) = -1.217e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 17 + Iterations = 14 Total H = 1.150124e+02 - Total O = 5.754806e+01 + Total O = 5.754426e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.861e-07 6.558e-07 -6.105 -6.183 -0.079 -4.16 - H+ 3.448e-07 2.985e-07 -6.462 -6.525 -0.063 0.00 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.47 -Ca 1.010e-02 - Ca+2 7.004e-03 3.596e-03 -2.155 -2.444 -0.289 -18.12 - CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 - CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) - CaOH+ 2.381e-09 1.999e-09 -8.623 -8.699 -0.076 (0) -H(0) 2.168e-32 - H2 1.084e-32 1.091e-32 -31.965 -31.962 0.003 28.58 -O(0) 2.653e-15 - O2 1.326e-15 1.335e-15 -14.877 -14.875 0.003 32.95 + OH- 7.076e-07 6.071e-07 -6.150 -6.217 -0.067 -4.21 + H+ 3.657e-07 3.225e-07 -6.437 -6.491 -0.055 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.47 +Ca 9.180e-03 + Ca+2 4.708e-03 2.660e-03 -2.327 -2.575 -0.248 -18.24 + CaSO4 4.472e-03 4.481e-03 -2.350 -2.349 0.001 10.22 + CaHSO4+ 1.061e-08 9.137e-09 -7.974 -8.039 -0.065 (0) + CaOH+ 1.588e-09 1.368e-09 -8.799 -8.864 -0.065 (0) +H(0) 2.255e-32 + H2 1.127e-32 1.132e-32 -31.948 -31.946 0.002 28.58 +O(0) 2.683e-15 + O2 1.341e-15 1.347e-15 -14.872 -14.871 0.002 32.95 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.988 -96.067 -0.079 21.05 - H2S 0.000e+00 0.000e+00 -96.036 -96.034 0.003 43.79 - S-2 0.000e+00 0.000e+00 -100.914 -101.208 -0.294 (0) - (H2S)2 0.000e+00 0.000e+00 -192.985 -192.982 0.003 26.98 -S(6) 1.010e-02 - SO4-2 7.004e-03 3.549e-03 -2.155 -2.450 -0.295 20.38 - CaSO4 3.092e-03 3.112e-03 -2.510 -2.507 0.003 8.58 - HSO4- 4.242e-07 3.561e-07 -6.372 -6.448 -0.076 41.54 - CaHSO4+ 1.834e-08 1.540e-08 -7.737 -7.813 -0.076 (0) + HS- 0.000e+00 0.000e+00 -96.032 -96.098 -0.067 21.01 + H2S 0.000e+00 0.000e+00 -96.033 -96.031 0.002 43.79 + S-2 0.000e+00 0.000e+00 -101.022 -101.273 -0.251 (0) + (H2S)2 0.000e+00 0.000e+00 -192.980 -192.978 0.002 26.98 +S(6) 9.180e-03 + SO4-2 4.708e-03 2.636e-03 -2.327 -2.579 -0.252 15.70 + CaSO4 4.472e-03 4.481e-03 -2.350 -2.349 0.001 10.22 + HSO4- 3.317e-07 2.857e-07 -6.479 -6.544 -0.065 41.50 + CaHSO4+ 1.061e-08 9.137e-09 -7.974 -8.039 -0.065 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(347 K, 1 atm) - Anhydrite 0.00 -4.89 -4.89 CaSO4 - Gypsum -0.18 -4.89 -4.71 CaSO4:2H2O - H2(g) -28.83 -31.96 -3.13 H2 + Anhydrite 0.00 -5.15 -5.15 CaSO4 + Gypsum -0.22 -5.15 -4.93 CaSO4:2H2O + H2(g) -28.81 -31.95 -3.13 H2 H2O(g) -0.44 -0.00 0.44 H2O - H2S(g) -94.66 -102.59 -7.94 H2S - O2(g) -11.78 -14.87 -3.10 O2 - Sulfur -71.30 -67.40 3.90 S + H2S(g) -94.65 -102.59 -7.94 H2S + O2(g) -11.77 -14.87 -3.10 O2 + Sulfur -71.32 -67.42 3.90 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4274,26 +4274,26 @@ Using temperature 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Anhydrite 0.00 -4.91 -4.91 1.000e+00 1.990e+00 9.898e-01 -Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00 +Anhydrite 0.00 -5.17 -5.17 1.000e+00 1.991e+00 9.907e-01 +Gypsum -0.23 -5.17 -4.94 1.000e+00 0 -1.000e+00 -----------------------------Solution composition------------------------------ Elements Molality Moles - Ca 9.882e-03 1.024e-02 - S 9.882e-03 1.024e-02 + Ca 9.004e-03 9.329e-03 + S 9.004e-03 9.329e-03 ----------------------------Description of solution---------------------------- - pH = 6.516 Charge balance - pe = 7.738 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 75°C) = 3826 - Density (g/cm³) = 0.97611 - Volume (L) = 1.06282 - Viscosity (mPa s) = 0.38033 + pH = 6.482 Charge balance + pe = 7.765 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 75°C) = 2480 + Density (g/cm³) = 0.97600 + Volume (L) = 1.06281 + Viscosity (mPa s) = 0.37978 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.748e-02 + Ionic strength (mol/kgw) = 1.835e-02 Mass of water (kg) = 1.036e+00 Total alkalinity (eq/kg) = 1.174e-09 Temperature (°C) = 75.00 @@ -4301,47 +4301,47 @@ Gypsum -0.19 -4.91 -4.71 1.000e+00 0 -1.000e+00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 17 Total H = 1.150124e+02 - Total O = 5.754717e+01 + Total O = 5.754353e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 8.067e-07 6.737e-07 -6.093 -6.172 -0.078 -4.20 - H+ 3.515e-07 3.046e-07 -6.454 -6.516 -0.062 0.00 - H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.48 -Ca 9.882e-03 - Ca+2 6.869e-03 3.539e-03 -2.163 -2.451 -0.288 -18.15 - CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 - CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) - CaOH+ 2.295e-09 1.928e-09 -8.639 -8.715 -0.076 (0) -H(0) 2.849e-32 - H2 1.424e-32 1.433e-32 -31.846 -31.844 0.003 28.58 -O(0) 2.655e-15 - O2 1.327e-15 1.336e-15 -14.877 -14.874 0.003 32.99 + OH- 7.247e-07 6.226e-07 -6.140 -6.206 -0.066 -4.26 + H+ 3.734e-07 3.296e-07 -6.428 -6.482 -0.054 0.00 + H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.48 +Ca 9.004e-03 + Ca+2 4.589e-03 2.604e-03 -2.338 -2.584 -0.246 -18.27 + CaSO4 4.416e-03 4.424e-03 -2.355 -2.354 0.001 10.26 + CaHSO4+ 1.068e-08 9.208e-09 -7.972 -8.036 -0.064 (0) + CaOH+ 1.520e-09 1.311e-09 -8.818 -8.882 -0.064 (0) +H(0) 2.948e-32 + H2 1.474e-32 1.480e-32 -31.831 -31.830 0.002 28.58 +O(0) 2.654e-15 + O2 1.327e-15 1.332e-15 -14.877 -14.875 0.002 32.99 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -95.609 -95.687 -0.078 21.03 - H2S 0.000e+00 0.000e+00 -95.651 -95.648 0.003 43.89 - S-2 0.000e+00 0.000e+00 -100.523 -100.815 -0.293 (0) - (H2S)2 0.000e+00 0.000e+00 -192.210 -192.207 0.003 26.89 -S(6) 9.882e-03 - SO4-2 6.869e-03 3.493e-03 -2.163 -2.457 -0.294 20.26 - CaSO4 3.012e-03 3.031e-03 -2.521 -2.518 0.003 8.59 - HSO4- 4.377e-07 3.678e-07 -6.359 -6.434 -0.076 41.53 - CaHSO4+ 1.863e-08 1.565e-08 -7.730 -7.805 -0.076 (0) + H2S 0.000e+00 0.000e+00 -95.657 -95.655 0.002 43.89 + HS- 0.000e+00 0.000e+00 -95.662 -95.728 -0.066 20.98 + S-2 0.000e+00 0.000e+00 -100.642 -100.891 -0.249 (0) + (H2S)2 0.000e+00 0.000e+00 -192.223 -192.221 0.002 26.89 +S(6) 9.004e-03 + SO4-2 4.588e-03 2.582e-03 -2.338 -2.588 -0.250 15.63 + CaSO4 4.416e-03 4.424e-03 -2.355 -2.354 0.001 10.26 + HSO4- 3.410e-07 2.941e-07 -6.467 -6.531 -0.064 41.49 + CaHSO4+ 1.068e-08 9.208e-09 -7.972 -8.036 -0.064 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1 atm) - Anhydrite 0.00 -4.91 -4.91 CaSO4 - Gypsum -0.19 -4.91 -4.71 CaSO4:2H2O - H2(g) -28.71 -31.84 -3.13 H2 + Anhydrite 0.00 -5.17 -5.17 CaSO4 + Gypsum -0.23 -5.17 -4.94 CaSO4:2H2O + H2(g) -28.70 -31.83 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O - H2S(g) -94.26 -102.20 -7.94 H2S - O2(g) -11.78 -14.87 -3.10 O2 - Sulfur -71.02 -67.14 3.88 S + H2S(g) -94.27 -102.21 -7.94 H2S + O2(g) -11.78 -14.88 -3.10 O2 + Sulfur -71.04 -67.16 3.88 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex2.sel b/phreeqc3-examples/ex2.sel index 46d6a684..a8ca5968 100644 --- a/phreeqc3-examples/ex2.sel +++ b/phreeqc3-examples/ex2.sel @@ -1,53 +1,53 @@ sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum 1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990 - 1 react 1 -99 0 1 7.06605 10.745 25.000 -0.3045 0.0000 - 1 react 1 -99 0 2 7.0524 10.6757 26.000 -0.2935 0.0000 - 1 react 1 -99 0 3 7.03885 10.6068 27.000 -0.2825 0.0000 - 1 react 1 -99 0 4 7.0254 10.5392 28.000 -0.2716 0.0000 - 1 react 1 -99 0 5 7.01206 10.4719 29.000 -0.2608 0.0000 - 1 react 1 -99 0 6 6.99884 10.4042 30.000 -0.2500 0.0000 - 1 react 1 -99 0 7 6.98574 10.3382 31.000 -0.2392 0.0000 - 1 react 1 -99 0 8 6.97276 10.2711 32.000 -0.2285 0.0000 - 1 react 1 -99 0 9 6.95991 10.2057 33.000 -0.2179 0.0000 - 1 react 1 -99 0 10 6.94718 10.1394 34.000 -0.2073 0.0000 - 1 react 1 -99 0 11 6.93459 10.0743 35.000 -0.1967 0.0000 - 1 react 1 -99 0 12 6.92213 10.0094 36.000 -0.1862 0.0000 - 1 react 1 -99 0 13 6.90981 -1.77753 37.000 -0.1757 0.0000 - 1 react 1 -99 0 14 6.89762 9.88094 38.000 -0.1653 0.0000 - 1 react 1 -99 0 15 6.88557 9.8475 39.000 -0.1549 0.0000 - 1 react 1 -99 0 16 6.87366 9.75448 40.000 -0.1445 0.0000 - 1 react 1 -99 0 17 6.86189 9.69091 41.000 -0.1342 0.0000 - 1 react 1 -99 0 18 6.85026 9.62849 42.000 -0.1239 0.0000 - 1 react 1 -99 0 19 6.83878 9.56557 43.000 -0.1137 0.0000 - 1 react 1 -99 0 20 6.82743 9.50326 44.000 -0.1035 0.0000 - 1 react 1 -99 0 21 6.81623 9.44229 45.000 -0.0934 0.0000 - 1 react 1 -99 0 22 6.80517 9.38053 46.000 -0.0833 0.0000 - 1 react 1 -99 0 23 6.79425 9.31897 47.000 -0.0732 0.0000 - 1 react 1 -99 0 24 6.78347 9.21452 48.000 -0.0632 0.0000 - 1 react 1 -99 0 25 6.77284 9.19666 49.000 -0.0532 0.0000 - 1 react 1 -99 0 26 6.76235 -1.65493 50.000 -0.0432 0.0000 - 1 react 1 -99 0 27 6.752 -2.0958 51.000 -0.0333 0.0000 - 1 react 1 -99 0 28 6.7418 9.04692 52.000 -0.0234 0.0000 - 1 react 1 -99 0 29 6.73173 8.91531 53.000 -0.0136 0.0000 - 1 react 1 -99 0 30 6.72181 -1.62167 54.000 -0.0038 0.0000 - 1 react 1 -99 0 31 6.71125 8.8323 55.000 0.0000 -0.0060 - 1 react 1 -99 0 32 6.70039 8.80527 56.000 0.0000 -0.0157 - 1 react 1 -99 0 33 6.68965 8.74835 57.000 0.0000 -0.0254 - 1 react 1 -99 0 34 6.67903 8.66106 58.000 0.0000 -0.0350 - 1 react 1 -99 0 35 6.66853 8.60472 59.000 0.0000 -0.0446 - 1 react 1 -99 0 36 6.65815 8.54858 60.000 0.0000 -0.0542 - 1 react 1 -99 0 37 6.64789 8.49291 61.000 0.0000 -0.0638 - 1 react 1 -99 0 38 6.63774 8.4911 62.000 0.0000 -0.0733 - 1 react 1 -99 0 39 6.62771 8.38287 63.000 0.0000 -0.0828 - 1 react 1 -99 0 40 6.6178 8.32762 64.000 0.0000 -0.0922 - 1 react 1 -99 0 41 6.608 8.27306 65.000 0.0000 -0.1016 - 1 react 1 -99 0 42 6.59833 8.21823 66.000 0.0000 -0.1110 - 1 react 1 -99 0 43 6.58876 8.16425 67.000 0.0000 -0.1204 - 1 react 1 -99 0 44 6.57931 8.11019 68.000 0.0000 -0.1297 - 1 react 1 -99 0 45 6.56998 8.0567 69.000 0.0000 -0.1390 - 1 react 1 -99 0 46 6.56075 8.00299 70.000 0.0000 -0.1483 - 1 react 1 -99 0 47 6.55165 7.94953 71.000 0.0000 -0.1575 - 1 react 1 -99 0 48 6.54265 7.92562 72.000 0.0000 -0.1667 - 1 react 1 -99 0 49 6.53376 7.8729 73.000 0.0000 -0.1758 - 1 react 1 -99 0 50 6.52499 7.79009 74.000 0.0000 -0.1850 - 1 react 1 -99 0 51 6.51633 7.73789 75.000 0.0000 -0.1941 + 1 react 1 -99 0 1 7.06823 10.7383 25.000 -0.2342 0.0000 + 1 react 1 -99 0 2 7.05439 10.6675 26.000 -0.2223 0.0000 + 1 react 1 -99 0 3 7.04064 10.5967 27.000 -0.2105 0.0000 + 1 react 1 -99 0 4 7.02696 10.527 28.000 -0.1989 0.0000 + 1 react 1 -99 0 5 7.01337 10.4576 29.000 -0.1874 0.0000 + 1 react 1 -99 0 6 6.99987 10.3892 30.000 -0.1760 0.0000 + 1 react 1 -99 0 7 6.98646 10.3203 31.000 -0.1647 0.0000 + 1 react 1 -99 0 8 6.97316 10.2529 32.000 -0.1535 0.0000 + 1 react 1 -99 0 9 6.95995 10.1853 33.000 -0.1425 0.0000 + 1 react 1 -99 0 10 6.94686 10.1183 34.000 -0.1316 0.0000 + 1 react 1 -99 0 11 6.93387 10.0524 35.000 -0.1208 0.0000 + 1 react 1 -99 0 12 6.921 10.0159 36.000 -0.1101 0.0000 + 1 react 1 -99 0 13 6.90824 9.91989 37.000 -0.0995 0.0000 + 1 react 1 -99 0 14 6.89559 -1.76516 38.000 -0.0891 0.0000 + 1 react 1 -99 0 15 6.88307 10.2533 39.000 -0.0787 0.0000 + 1 react 1 -99 0 16 6.87066 9.72796 40.000 -0.0685 0.0000 + 1 react 1 -99 0 17 6.85837 9.66411 41.000 -0.0583 0.0000 + 1 react 1 -99 0 18 6.8462 9.5998 42.000 -0.0483 0.0000 + 1 react 1 -99 0 19 6.83415 9.53902 43.000 -0.0384 0.0000 + 1 react 1 -99 0 20 6.82223 9.47504 44.000 -0.0285 0.0000 + 1 react 1 -99 0 21 6.81043 -1.69352 45.000 -0.0188 0.0000 + 1 react 1 -99 0 22 6.79875 9.35314 46.000 -0.0092 0.0000 + 1 react 1 -99 0 23 6.7871 9.28488 47.000 0.0000 -0.0004 + 1 react 1 -99 0 24 6.77466 9.22522 48.000 0.0000 -0.0098 + 1 react 1 -99 0 25 6.76235 9.16496 49.000 0.0000 -0.0191 + 1 react 1 -99 0 26 6.75014 9.13629 50.000 0.0000 -0.0284 + 1 react 1 -99 0 27 6.73805 9.07807 51.000 0.0000 -0.0375 + 1 react 1 -99 0 28 6.72608 8.98963 52.000 0.0000 -0.0465 + 1 react 1 -99 0 29 6.71423 8.93234 53.000 0.0000 -0.0555 + 1 react 1 -99 0 30 6.70249 8.87542 54.000 0.0000 -0.0644 + 1 react 1 -99 0 31 6.69086 8.81863 55.000 0.0000 -0.0732 + 1 react 1 -99 0 32 6.67935 8.79272 56.000 0.0000 -0.0818 + 1 react 1 -99 0 33 6.66796 8.66422 57.000 0.0000 -0.0905 + 1 react 1 -99 0 34 6.65668 8.65249 58.000 0.0000 -0.0990 + 1 react 1 -99 0 35 6.64552 8.59687 59.000 0.0000 -0.1074 + 1 react 1 -99 0 36 6.63447 8.5428 60.000 0.0000 -0.1158 + 1 react 1 -99 0 37 6.62354 8.48807 61.000 0.0000 -0.1240 + 1 react 1 -99 0 38 6.61272 8.43404 62.000 0.0000 -0.1322 + 1 react 1 -99 0 39 6.60201 8.38036 63.000 0.0000 -0.1403 + 1 react 1 -99 0 40 6.59141 8.32752 64.000 0.0000 -0.1484 + 1 react 1 -99 0 41 6.58092 8.27447 65.000 0.0000 -0.1563 + 1 react 1 -99 0 42 6.57055 8.22176 66.000 0.0000 -0.1642 + 1 react 1 -99 0 43 6.56029 8.16975 67.000 0.0000 -0.1720 + 1 react 1 -99 0 44 6.55013 8.11813 68.000 0.0000 -0.1797 + 1 react 1 -99 0 45 6.54008 8.06687 69.000 0.0000 -0.1873 + 1 react 1 -99 0 46 6.53015 8.01573 70.000 0.0000 -0.1949 + 1 react 1 -99 0 47 6.52032 7.96505 71.000 0.0000 -0.2024 + 1 react 1 -99 0 48 6.51059 7.91503 72.000 0.0000 -0.2098 + 1 react 1 -99 0 49 6.50097 7.86507 73.000 0.0000 -0.2172 + 1 react 1 -99 0 50 6.49146 7.81557 74.000 0.0000 -0.2245 + 1 react 1 -99 0 51 6.48205 7.76517 75.000 0.0000 -0.2317 diff --git a/phreeqc3-examples/ex20a.out b/phreeqc3-examples/ex20a.out index ce948b54..5bef16ec 100644 --- a/phreeqc3-examples/ex20a.out +++ b/phreeqc3-examples/ex20a.out @@ -217,7 +217,7 @@ Calcite 2.54e-07 Isotope Ratio Ratio Input Units - R(D) 1.55760e-04 -6.6613e-13 permil + R(D) 1.55760e-04 -8.8818e-13 permil R(18O) 2.00520e-03 -3.9446e-07 permil R(13C) 1.11802e-02 -0.00026756 permil R(D) H2O(l) 1.55760e-04 1.138e-05 permil @@ -226,7 +226,7 @@ Calcite 2.54e-07 R(18O) OH- 1.93086e-03 -37.072 permil R(D) H3O+ 1.62250e-04 41.665 permil R(18O) H3O+ 2.05157e-03 23.123 permil - R(D) H2(aq) 1.55760e-04 1.138e-05 permil + R(D) H2(aq) 1.55760e-04 1.1381e-05 permil R(13C) CO2(aq) 1.10852e-02 -8.4965 permil R(18O) CO2(aq) 2.08959e-03 42.084 permil R(D) HCO3- 1.55760e-04 1.1383e-05 permil @@ -249,15 +249,15 @@ Alpha D OH-/H2O(l) 0.23812 -1435 -1435 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha D H3O+/H2O(l) 1.0417 40.82 40.82 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha D H2(aq)/H2O(l) 1 -2.2204e-12 0 +Alpha D H2(aq)/H2O(l) 1 1.9984e-12 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha D HCO3-/H2O(l) 1 2.2549e-09 0 -Alpha 18O HCO3-/H2O(l) 1 -2.1094e-12 0 +Alpha D HCO3-/H2O(l) 1 2.2553e-09 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 -Alpha 18O CO3-2/H2O(l) 1 -1.5561e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.568e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 -Alpha D CH4(aq)/H2O(l) 1 -3.7301e-09 0 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 +Alpha D CH4(aq)/H2O(l) 1 -3.7468e-09 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 @@ -275,7 +275,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 ----------------------------Description of solution---------------------------- pH = 8.199 Charge balance - pe = -2.402 Adjusted to redox equilibrium + pe = -2.406 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 2.301e-03 Mass of water (kg) = 9.968e-01 @@ -284,7 +284,7 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Temperature (°C) = 25.00 Electrical balance (eq) = 1.667e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 94 + Iterations = 85 Total H = 1.109971e+02 Total O = 5.540110e+01 @@ -296,9 +296,9 @@ Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 OH- 1.661e-06 1.575e-06 -5.780 -5.803 -0.023 (0) H3O+ 6.648e-09 6.328e-09 -8.177 -8.199 -0.021 0.00 H2O 5.556e+01 9.977e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.760e-27 - CH4 2.758e-27 2.759e-27 -26.559 -26.559 0.000 (0) - CH3D 1.718e-30 1.719e-30 -29.765 -29.765 0.000 (0) +C(-4) 2.966e-27 + CH4 2.964e-27 2.965e-27 -26.528 -26.528 0.000 (0) + CH3D 1.847e-30 1.848e-30 -29.734 -29.733 0.000 (0) C(4) 1.984e-03 HCO3- 1.916e-03 1.817e-03 -2.718 -2.741 -0.023 (0) CO2 2.597e-05 2.598e-05 -4.586 -4.585 0.000 (0) @@ -336,17 +336,17 @@ Ca 3.098e-04 CaHCO[18O]O+ 1.186e-08 1.126e-08 -7.926 -7.948 -0.023 (0) CaDCO3+ 9.216e-10 8.750e-10 -9.035 -9.058 -0.023 (0) Ca[13C]O2[18O] 3.672e-10 3.674e-10 -9.435 -9.435 0.000 (0) -D(0) 5.647e-19 - HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0) - D2 4.397e-23 4.399e-23 -22.357 -22.357 0.000 (0) +D(0) 5.749e-19 + HD 5.748e-19 5.752e-19 -18.240 -18.240 0.000 (0) + D2 4.477e-23 4.479e-23 -22.349 -22.349 0.000 (0) D(1) 1.734e-02 HDO 1.731e-02 3.108e-04 -1.762 -3.507 -1.746 (0) HD[18O] 3.470e-05 6.233e-07 -4.460 -6.205 -1.746 (0) D2O 1.348e-06 2.421e-08 -5.870 -7.616 -1.746 (0) DCO3- 2.985e-07 2.831e-07 -6.525 -6.548 -0.023 (0) -H(0) 3.626e-15 - H2 1.812e-15 1.813e-15 -14.742 -14.742 0.000 (0) - HD 5.646e-19 5.649e-19 -18.248 -18.248 0.000 (0) +H(0) 3.692e-15 + H2 1.845e-15 1.846e-15 -14.734 -14.734 0.000 (0) + HD 5.748e-19 5.752e-19 -18.240 -18.240 0.000 (0) Na 1.385e-03 Na+ 1.383e-03 1.312e-03 -2.859 -2.882 -0.023 (0) NaHCO3 1.340e-06 1.341e-06 -5.873 -5.873 0.000 (0) @@ -358,11 +358,11 @@ Na 1.385e-03 NaHC[18O]O2 2.687e-09 2.689e-09 -8.571 -8.570 0.000 (0) NaCO2[18O]- 2.083e-09 1.976e-09 -8.681 -8.704 -0.023 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.899 -62.899 0.000 (0) - O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) -[13C](-4) 3.059e-29 - [13C]H4 3.057e-29 3.059e-29 -28.515 -28.514 0.000 (0) - [13C]H3D 1.905e-32 1.906e-32 -31.720 -31.720 0.000 (0) + O2 0.000e+00 0.000e+00 -62.915 -62.915 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -65.312 -65.311 0.000 (0) +[13C](-4) 3.287e-29 + [13C]H4 3.285e-29 3.287e-29 -28.483 -28.483 0.000 (0) + [13C]H3D 2.047e-32 2.048e-32 -31.689 -31.689 0.000 (0) [13C](4) 2.218e-05 H[13C]O3- 2.143e-05 2.032e-05 -4.669 -4.692 -0.023 (0) [13C]O2 2.878e-07 2.880e-07 -6.541 -6.541 0.000 (0) @@ -395,22 +395,22 @@ O(0) 0.000e+00 HC[18O]O2- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) HCO[18O]O- 3.842e-06 3.644e-06 -5.415 -5.438 -0.023 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.296 -65.296 0.000 (0) - [18O]2 0.000e+00 0.000e+00 -68.295 -68.295 0.000 (0) + O[18O] 0.000e+00 0.000e+00 -65.312 -65.311 0.000 (0) + [18O]2 0.000e+00 0.000e+00 -68.310 -68.310 0.000 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -10.43 -11.94 -1.50 [13C][18O]2 - [13C]D4(g) -40.88 -43.74 -2.86 [13C]D4 - [13C]H2D2(g) -32.49 -36.13 -3.64 [13C]H2D2 - [13C]H3D(g) -28.86 -32.32 -3.46 [13C]H3D - [13C]H4(g) -25.65 -28.51 -2.86 [13C]H4 - [13C]HD3(g) -36.48 -39.94 -3.46 [13C]HD3 + [13C]D4(g) -40.85 -43.71 -2.86 [13C]D4 + [13C]H2D2(g) -32.46 -36.10 -3.64 [13C]H2D2 + [13C]H3D(g) -28.83 -32.29 -3.46 [13C]H3D + [13C]H4(g) -25.62 -28.48 -2.86 [13C]H4 + [13C]HD3(g) -36.44 -39.91 -3.46 [13C]HD3 [13C]O2(g) -5.07 -6.54 -1.47 [13C]O2 [13C]O[18O](g) -7.45 -9.24 -1.79 [13C]O[18O] - [18O]2(g) -66.00 -68.29 -2.29 [18O]2 + [18O]2(g) -66.02 -68.31 -2.29 [18O]2 C[18O]2(g) -8.48 -9.98 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.01 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -420,24 +420,24 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.50 7.71 CaCO2[18O] CaCO[18O]2(s) -4.90 2.80 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CD4(g) -38.93 -41.79 -2.86 CD4 - CH2D2(g) -30.54 -34.17 -3.64 CH2D2 - CH3D(g) -26.90 -30.37 -3.46 CH3D - CH4(g) -23.70 -26.56 -2.86 CH4 - CHD3(g) -34.52 -37.98 -3.46 CHD3 + CD4(g) -38.90 -41.76 -2.86 CD4 + CH2D2(g) -30.50 -34.14 -3.64 CH2D2 + CH3D(g) -26.87 -30.34 -3.46 CH3D + CH4(g) -23.67 -26.53 -2.86 CH4 + CHD3(g) -34.49 -37.95 -3.46 CHD3 CO2(g) -3.12 -4.59 -1.47 CO2 CO[18O](g) -5.50 -7.28 -1.79 CO[18O] - D2(g) -19.21 -22.36 -3.15 D2 + D2(g) -19.20 -22.35 -3.15 D2 D2[18O](g) -11.89 -10.31 1.58 D2[18O] D2O(g) -9.19 -7.62 1.58 D2O - H2(g) -11.59 -14.74 -3.15 H2 + H2(g) -11.58 -14.73 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - HD(g) -15.10 -18.55 -3.45 HD + HD(g) -15.09 -18.54 -3.45 HD HD[18O](g) -7.75 -6.51 1.25 HD[18O] HDO(g) -5.05 -3.81 1.24 HDO - O2(g) -60.01 -62.90 -2.89 O2 - O[18O](g) -62.70 -65.60 -2.89 O[18O] + O2(g) -60.02 -62.91 -2.89 O2 + O[18O](g) -62.72 -65.61 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex20b b/phreeqc3-examples/ex20b index 9fc9687c..52fbd08b 100644 --- a/phreeqc3-examples/ex20b +++ b/phreeqc3-examples/ex20b @@ -96,6 +96,7 @@ USER_PUNCH END PRINT -selected_output false + -warnings 0 END INCLUDE$ ex20_open END diff --git a/phreeqc3-examples/ex20b.out b/phreeqc3-examples/ex20b.out index ac7b8d00..d3af98f8 100644 --- a/phreeqc3-examples/ex20b.out +++ b/phreeqc3-examples/ex20b.out @@ -250,6 +250,7 @@ Reading input data for simulation 7. PRINT selected_output false + warnings 0 END ------------------ End of simulation. @@ -881,7 +882,7 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8096e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.3664e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -920,7 +921,7 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.330 -122.330 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.330 -122.329 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) @@ -949,12 +950,12 @@ Ca 1.504e-03 Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) H(0) 1.410e-39 - H2 7.048e-40 7.055e-40 -39.152 -39.152 0.000 (0) -O(0) 1.673e-14 - O2 8.334e-15 8.342e-15 -14.079 -14.079 0.000 (0) - O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) + H2 7.050e-40 7.058e-40 -39.152 -39.151 0.000 (0) +O(0) 1.672e-14 + O2 8.327e-15 8.336e-15 -14.079 -14.079 0.000 (0) + O[18O] 3.323e-17 3.326e-17 -16.478 -16.478 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.292 -124.291 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.291 -124.290 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) @@ -973,7 +974,7 @@ O(0) 1.673e-14 H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.417 -134.416 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.416 -134.416 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) @@ -997,9 +998,9 @@ O(0) 1.673e-14 HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 3.332e-17 - O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) - [18O]2 3.318e-20 3.321e-20 -19.479 -19.479 0.000 (0) +[18O](0) 3.329e-17 + O[18O] 3.323e-17 3.326e-17 -16.478 -16.478 0.000 (0) + [18O]2 3.315e-20 3.318e-20 -19.480 -19.479 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -1140,10 +1141,10 @@ Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8202e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4985e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -1182,7 +1183,7 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.123 -122.122 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.125 -122.124 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) @@ -1212,13 +1213,13 @@ Ca 2.006e-03 CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) -H(0) 1.710e-39 - H2 8.549e-40 8.560e-40 -39.068 -39.068 0.001 (0) -O(0) 1.136e-14 - O2 5.658e-15 5.666e-15 -14.247 -14.247 0.001 (0) - O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) +H(0) 1.708e-39 + H2 8.539e-40 8.550e-40 -39.069 -39.068 0.001 (0) +O(0) 1.139e-14 + O2 5.672e-15 5.679e-15 -14.246 -14.246 0.001 (0) + O[18O] 2.263e-17 2.266e-17 -16.645 -16.645 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.084 -124.083 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.086 -124.085 0.001 (0) [13C](4) 5.947e-05 H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) @@ -1239,7 +1240,7 @@ O(0) 1.136e-14 [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.252 -134.251 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.254 -134.254 0.001 (0) [14C](4) 4.061e-15 H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) @@ -1268,16 +1269,16 @@ O(0) 1.136e-14 CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) -[18O](0) 2.262e-17 - O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) - [18O]2 2.252e-20 2.256e-20 -19.647 -19.647 0.001 (0) +[18O](0) 2.268e-17 + O[18O] 2.263e-17 2.266e-17 -16.645 -16.645 0.001 (0) + [18O]2 2.258e-20 2.261e-20 -19.646 -19.646 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.22 -124.08 -2.86 [13C]H4 + [13C]H4(g) -121.23 -124.09 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 @@ -1412,12 +1413,12 @@ Calcite 5.60e-05 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2548e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.715e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -1437,7 +1438,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.791 Adjusted to redox equilibrium + pe = 10.790 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -1446,7 +1447,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1459,7 +1460,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.842 -120.842 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.828 -120.827 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) @@ -1488,13 +1489,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.910e-39 - H2 1.955e-39 1.958e-39 -38.709 -38.708 0.001 (0) -O(0) 2.171e-15 - O2 1.081e-15 1.083e-15 -14.966 -14.965 0.001 (0) - O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) +H(0) 3.942e-39 + H2 1.971e-39 1.974e-39 -38.705 -38.705 0.001 (0) +O(0) 2.135e-15 + O2 1.063e-15 1.065e-15 -14.973 -14.973 0.001 (0) + O[18O] 4.244e-18 4.250e-18 -17.372 -17.372 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.803 -122.802 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -122.789 -122.788 0.001 (0) [13C](4) 6.441e-05 H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) @@ -1514,7 +1515,7 @@ O(0) 2.171e-15 H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.011 -133.010 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -132.996 -132.996 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) @@ -1542,20 +1543,20 @@ O(0) 2.171e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.323e-18 - O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) - [18O]2 4.304e-21 4.311e-21 -20.366 -20.365 0.001 (0) +[18O](0) 4.252e-18 + O[18O] 4.244e-18 4.250e-18 -17.372 -17.372 0.001 (0) + [18O]2 4.233e-21 4.240e-21 -20.373 -20.373 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.94 -122.80 -2.86 [13C]H4 + [13C]H4(g) -119.93 -122.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -130.15 -133.01 -2.86 [14C]H4 + [14C]H4(g) -130.14 -133.00 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] [18O]2(g) -18.08 -20.37 -2.29 [18O]2 @@ -1572,14 +1573,14 @@ O(0) 2.171e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.98 -120.84 -2.86 CH4 + CH4(g) -117.97 -120.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.56 -38.71 -3.15 H2 + H2(g) -35.55 -38.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.07 -14.97 -2.89 O2 - O[18O](g) -14.77 -17.67 -2.89 O[18O] + O2(g) -12.08 -14.97 -2.89 O2 + O[18O](g) -14.78 -17.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1603,12 +1604,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 12. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -1694,14 +1689,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7905e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7492e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.7431e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.885e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -1719,7 +1714,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.455 Adjusted to redox equilibrium + pe = -1.446 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -1728,7 +1723,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 133 (234 overall) + Iterations = 78 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -1740,8 +1735,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.346e-23 - CH4 1.346e-23 1.348e-23 -22.871 -22.870 0.001 (0) +C(-4) 1.130e-23 + CH4 1.130e-23 1.132e-23 -22.947 -22.946 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -1770,13 +1765,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.216e-14 - H2 6.081e-15 6.091e-15 -14.216 -14.215 0.001 (0) +H(0) 1.164e-14 + H2 5.821e-15 5.830e-15 -14.235 -14.234 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.952 -63.951 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.351 -66.350 0.001 (0) -[13C](-4) 1.475e-25 - [13C]H4 1.475e-25 1.477e-25 -24.831 -24.831 0.001 (0) + O2 0.000e+00 0.000e+00 -63.914 -63.913 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.313 -66.312 0.001 (0) +[13C](-4) 1.238e-25 + [13C]H4 1.238e-25 1.240e-25 -24.907 -24.906 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) @@ -1795,8 +1790,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) -[14C](-4) 8.417e-36 - [14C]H4 8.417e-36 8.431e-36 -35.075 -35.074 0.001 (0) +[14C](-4) 7.067e-36 + [14C]H4 7.067e-36 7.078e-36 -35.151 -35.150 0.001 (0) [14C](4) 3.706e-15 H[14C]O3- 2.994e-15 2.739e-15 -14.524 -14.562 -0.039 (0) [14C]O2 6.229e-16 6.239e-16 -15.206 -15.205 0.001 (0) @@ -1825,22 +1820,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.351 -66.350 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.352 -69.351 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.313 -66.312 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.314 -69.313 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.97 -24.83 -2.86 [13C]H4 + [13C]H4(g) -22.05 -24.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -32.21 -35.07 -2.86 [14C]H4 + [14C]H4(g) -32.29 -35.15 -2.86 [14C]H4 [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -67.06 -69.35 -2.29 [18O]2 + [18O]2(g) -67.02 -69.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -1854,14 +1849,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.01 -22.87 -2.86 CH4 + CH4(g) -20.09 -22.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.07 -14.22 -3.15 H2 + H2(g) -11.08 -14.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.06 -63.95 -2.89 O2 - O[18O](g) -63.76 -66.65 -2.89 O[18O] + O2(g) -61.02 -63.91 -2.89 O2 + O[18O](g) -63.72 -66.61 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1885,12 +1880,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 13. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -1976,14 +1965,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.2157e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.542e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6366e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.199e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2001,7 +1990,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.627 Adjusted to redox equilibrium + pe = -1.594 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -2010,7 +1999,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 79 (180 overall) + Iterations = 71 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2022,8 +2011,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.178e-22 - CH4 3.178e-22 3.183e-22 -21.498 -21.497 0.001 (0) +C(-4) 1.727e-22 + CH4 1.727e-22 1.730e-22 -21.763 -21.762 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -2052,13 +2041,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.034e-08 6.044e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.681e-14 - H2 1.340e-14 1.343e-14 -13.873 -13.872 0.001 (0) +H(0) 2.302e-14 + H2 1.151e-14 1.153e-14 -13.939 -13.938 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.638 -64.638 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.037 -67.037 0.001 (0) -[13C](-4) 3.486e-24 - [13C]H4 3.486e-24 3.491e-24 -23.458 -23.457 0.001 (0) + O2 0.000e+00 0.000e+00 -64.506 -64.505 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.905 -66.904 0.001 (0) +[13C](-4) 1.895e-24 + [13C]H4 1.895e-24 1.898e-24 -23.722 -23.722 0.001 (0) [13C](4) 6.453e-05 H[13C]O3- 5.205e-05 4.762e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) @@ -2077,8 +2066,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) H[13C]O[18O]2- 2.072e-10 1.896e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) -[14C](-4) 1.831e-34 - [14C]H4 1.831e-34 1.834e-34 -33.737 -33.737 0.001 (0) +[14C](-4) 9.953e-35 + [14C]H4 9.953e-35 9.969e-35 -34.002 -34.001 0.001 (0) [14C](4) 3.414e-15 H[14C]O3- 2.758e-15 2.523e-15 -14.559 -14.598 -0.039 (0) [14C]O2 5.738e-16 5.748e-16 -15.241 -15.241 0.001 (0) @@ -2107,22 +2096,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.037 -67.037 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.038 -70.038 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.905 -66.904 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.906 -69.905 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.60 -23.46 -2.86 [13C]H4 + [13C]H4(g) -20.86 -23.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.14 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -30.88 -33.74 -2.86 [14C]H4 + [14C]H4(g) -31.14 -34.00 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -67.75 -70.04 -2.29 [18O]2 + [18O]2(g) -67.62 -69.91 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2136,14 +2125,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.64 -21.50 -2.86 CH4 + CH4(g) -18.90 -21.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.72 -13.87 -3.15 H2 + H2(g) -10.79 -13.94 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.75 -64.64 -2.89 O2 - O[18O](g) -64.45 -67.34 -2.89 O[18O] + O2(g) -61.61 -64.51 -2.89 O2 + O[18O](g) -64.31 -67.21 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2252,14 +2241,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7215e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.817e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2277,7 +2266,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.851 Adjusted to redox equilibrium + pe = -1.840 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -2286,7 +2275,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 80 + Iterations = 92 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2298,8 +2287,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.988e-20 - CH4 1.988e-20 1.991e-20 -19.702 -19.701 0.001 (0) +C(-4) 1.615e-20 + CH4 1.615e-20 1.618e-20 -19.792 -19.791 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -2328,13 +2317,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.039e-08 6.049e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.540e-14 - H2 3.770e-14 3.776e-14 -13.424 -13.423 0.001 (0) +H(0) 7.159e-14 + H2 3.579e-14 3.585e-14 -13.446 -13.445 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.537 -65.536 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.936 -67.935 0.001 (0) -[13C](-4) 2.182e-22 - [13C]H4 2.182e-22 2.186e-22 -21.661 -21.660 0.001 (0) + O2 0.000e+00 0.000e+00 -65.491 -65.491 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.890 -67.890 0.001 (0) +[13C](-4) 1.773e-22 + [13C]H4 1.773e-22 1.776e-22 -21.751 -21.750 0.001 (0) [13C](4) 6.458e-05 H[13C]O3- 5.209e-05 4.766e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) @@ -2353,8 +2342,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.074e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 1.055e-32 - [14C]H4 1.055e-32 1.057e-32 -31.977 -31.976 0.001 (0) +[14C](-4) 8.575e-33 + [14C]H4 8.575e-33 8.589e-33 -32.067 -32.066 0.001 (0) [14C](4) 3.145e-15 H[14C]O3- 2.541e-15 2.324e-15 -14.595 -14.634 -0.039 (0) [14C]O2 5.286e-16 5.295e-16 -15.277 -15.276 0.001 (0) @@ -2383,22 +2372,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.936 -67.935 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.937 -70.936 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.890 -67.890 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.892 -70.891 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.80 -21.66 -2.86 [13C]H4 + [13C]H4(g) -18.89 -21.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.17 -20.68 -1.50 [14C][18O]2 - [14C]H4(g) -29.12 -31.98 -2.86 [14C]H4 + [14C]H4(g) -29.21 -32.07 -2.86 [14C]H4 [14C]O2(g) -13.81 -15.28 -1.47 [14C]O2 [14C]O[18O](g) -16.19 -17.98 -1.79 [14C]O[18O] - [18O]2(g) -68.65 -70.94 -2.29 [18O]2 + [18O]2(g) -68.60 -70.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2412,14 +2401,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.84 -19.70 -2.86 CH4 + CH4(g) -16.93 -19.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.27 -13.42 -3.15 H2 + H2(g) -10.30 -13.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.64 -65.54 -2.89 O2 - O[18O](g) -65.34 -68.24 -2.89 O[18O] + O2(g) -62.60 -65.49 -2.89 O2 + O[18O](g) -65.30 -68.19 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2528,14 +2517,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6854e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6668e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.8866e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.9928e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2553,16 +2542,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.832 Adjusted to redox equilibrium + pe = -1.766 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.122e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 58 + Iterations = 50 (151 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2574,8 +2563,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.391e-20 - CH4 1.391e-20 1.393e-20 -19.857 -19.856 0.001 (0) +C(-4) 4.107e-21 + CH4 4.107e-21 4.114e-21 -20.386 -20.386 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -2604,13 +2593,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.043e-08 6.053e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.896e-14 - H2 3.448e-14 3.453e-14 -13.462 -13.462 0.001 (0) +H(0) 5.083e-14 + H2 2.542e-14 2.546e-14 -13.595 -13.594 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.459 -65.458 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.858 -67.857 0.001 (0) -[13C](-4) 1.528e-22 - [13C]H4 1.528e-22 1.531e-22 -21.816 -21.815 0.001 (0) + O2 0.000e+00 0.000e+00 -65.194 -65.193 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.593 -67.592 0.001 (0) +[13C](-4) 4.513e-23 + [13C]H4 4.513e-23 4.520e-23 -22.346 -22.345 0.001 (0) [13C](4) 6.463e-05 H[13C]O3- 5.213e-05 4.769e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) @@ -2629,8 +2618,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) H[13C]O[18O]2- 2.075e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.732 -9.886 -0.155 (0) -[14C](-4) 6.801e-33 - [14C]H4 6.801e-33 6.812e-33 -32.167 -32.167 0.001 (0) +[14C](-4) 2.008e-33 + [14C]H4 2.008e-33 2.012e-33 -32.697 -32.696 0.001 (0) [14C](4) 2.897e-15 H[14C]O3- 2.340e-15 2.141e-15 -14.631 -14.669 -0.039 (0) [14C]O2 4.870e-16 4.878e-16 -15.312 -15.312 0.001 (0) @@ -2659,22 +2648,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.858 -67.857 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.859 -70.858 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.593 -67.592 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.594 -70.593 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.96 -21.82 -2.86 [13C]H4 + [13C]H4(g) -19.48 -22.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.21 -20.71 -1.50 [14C][18O]2 - [14C]H4(g) -29.31 -32.17 -2.86 [14C]H4 + [14C]H4(g) -29.84 -32.70 -2.86 [14C]H4 [14C]O2(g) -13.84 -15.31 -1.47 [14C]O2 [14C]O[18O](g) -16.22 -18.01 -1.79 [14C]O[18O] - [18O]2(g) -68.57 -70.86 -2.29 [18O]2 + [18O]2(g) -68.30 -70.59 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2688,14 +2677,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.00 -19.86 -2.86 CH4 + CH4(g) -17.53 -20.39 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.31 -13.46 -3.15 H2 + H2(g) -10.44 -13.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.57 -65.46 -2.89 O2 - O[18O](g) -65.27 -68.16 -2.89 O[18O] + O2(g) -62.30 -65.19 -2.89 O2 + O[18O](g) -65.00 -67.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2804,14 +2793,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7835e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6518e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -2829,16 +2818,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.890 Adjusted to redox equilibrium + pe = -1.834 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.122e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 53 + Iterations = 79 (180 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -2850,8 +2839,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.094e-20 - CH4 4.094e-20 4.101e-20 -19.388 -19.387 0.001 (0) +C(-4) 1.456e-20 + CH4 1.456e-20 1.458e-20 -19.837 -19.836 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -2880,13 +2869,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.057e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.032e-14 - H2 4.516e-14 4.524e-14 -13.345 -13.345 0.001 (0) +H(0) 6.975e-14 + H2 3.487e-14 3.493e-14 -13.457 -13.457 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.693 -65.693 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.092 -68.092 0.001 (0) -[13C](-4) 4.501e-22 - [13C]H4 4.501e-22 4.509e-22 -21.347 -21.346 0.001 (0) + O2 0.000e+00 0.000e+00 -65.469 -65.468 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.868 -67.867 0.001 (0) +[13C](-4) 1.601e-22 + [13C]H4 1.601e-22 1.603e-22 -21.796 -21.795 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.217e-05 4.772e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) @@ -2905,8 +2894,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 1.844e-32 - [14C]H4 1.844e-32 1.847e-32 -31.734 -31.733 0.001 (0) +[14C](-4) 6.559e-33 + [14C]H4 6.559e-33 6.569e-33 -32.183 -32.182 0.001 (0) [14C](4) 2.669e-15 H[14C]O3- 2.156e-15 1.972e-15 -14.666 -14.705 -0.039 (0) [14C]O2 4.486e-16 4.494e-16 -15.348 -15.347 0.001 (0) @@ -2935,22 +2924,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.092 -68.092 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.093 -71.093 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.868 -67.867 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.869 -70.868 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.49 -21.35 -2.86 [13C]H4 + [13C]H4(g) -18.93 -21.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -28.87 -31.73 -2.86 [14C]H4 + [14C]H4(g) -29.32 -32.18 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -68.80 -71.09 -2.29 [18O]2 + [18O]2(g) -68.58 -70.87 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -2964,14 +2953,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.53 -19.39 -2.86 CH4 + CH4(g) -16.98 -19.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.19 -13.34 -3.15 H2 + H2(g) -10.31 -13.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.80 -65.69 -2.89 O2 - O[18O](g) -65.50 -68.39 -2.89 O[18O] + O2(g) -62.58 -65.47 -2.89 O2 + O[18O](g) -65.28 -68.17 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3080,14 +3069,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7113e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7129e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.0539e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3105,16 +3094,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.781 Adjusted to redox equilibrium + pe = -1.763 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 86 + Iterations = 54 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3126,8 +3115,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.433e-21 - CH4 5.433e-21 5.442e-21 -20.265 -20.264 0.001 (0) +C(-4) 3.895e-21 + CH4 3.895e-21 3.901e-21 -20.410 -20.409 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -3156,13 +3145,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.051e-08 6.061e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.451e-14 - H2 2.726e-14 2.730e-14 -13.565 -13.564 0.001 (0) +H(0) 5.016e-14 + H2 2.508e-14 2.512e-14 -13.601 -13.600 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.255 -65.254 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.654 -67.653 0.001 (0) -[13C](-4) 5.977e-23 - [13C]H4 5.977e-23 5.987e-23 -22.224 -22.223 0.001 (0) + O2 0.000e+00 0.000e+00 -65.183 -65.182 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.582 -67.581 0.001 (0) +[13C](-4) 4.285e-23 + [13C]H4 4.285e-23 4.292e-23 -22.368 -22.367 0.001 (0) [13C](4) 6.471e-05 H[13C]O3- 5.220e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.097e-05 -4.960 -4.960 0.001 (0) @@ -3181,8 +3170,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.886 -0.155 (0) -[14C](-4) 2.255e-33 - [14C]H4 2.255e-33 2.258e-33 -32.647 -32.646 0.001 (0) +[14C](-4) 1.616e-33 + [14C]H4 1.616e-33 1.619e-33 -32.791 -32.791 0.001 (0) [14C](4) 2.459e-15 H[14C]O3- 1.986e-15 1.817e-15 -14.702 -14.741 -0.039 (0) [14C]O2 4.133e-16 4.140e-16 -15.384 -15.383 0.001 (0) @@ -3211,22 +3200,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.654 -67.653 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.655 -70.654 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.582 -67.581 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.583 -70.582 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.36 -22.22 -2.86 [13C]H4 + [13C]H4(g) -19.51 -22.37 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.28 -20.78 -1.50 [14C][18O]2 - [14C]H4(g) -29.79 -32.65 -2.86 [14C]H4 + [14C]H4(g) -29.93 -32.79 -2.86 [14C]H4 [14C]O2(g) -13.91 -15.38 -1.47 [14C]O2 [14C]O[18O](g) -16.30 -18.08 -1.79 [14C]O[18O] - [18O]2(g) -68.36 -70.65 -2.29 [18O]2 + [18O]2(g) -68.29 -70.58 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -3240,14 +3229,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.40 -20.26 -2.86 CH4 + CH4(g) -17.55 -20.41 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.41 -13.56 -3.15 H2 + H2(g) -10.45 -13.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.36 -65.25 -2.89 O2 - O[18O](g) -65.06 -67.95 -2.89 O[18O] + O2(g) -62.29 -65.18 -2.89 O2 + O[18O](g) -64.99 -67.88 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3271,12 +3260,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 18. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3362,14 +3345,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6107e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7308e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.843e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3387,16 +3370,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.754 Adjusted to redox equilibrium + pe = -1.630 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 99 (200 overall) + Iterations = 100 (201 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3408,8 +3391,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.311e-21 - CH4 3.311e-21 3.316e-21 -20.480 -20.479 0.001 (0) +C(-4) 3.349e-22 + CH4 3.349e-22 3.354e-22 -21.475 -21.474 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -3438,13 +3421,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.817e-14 - H2 2.408e-14 2.412e-14 -13.618 -13.618 0.001 (0) +H(0) 2.716e-14 + H2 1.358e-14 1.360e-14 -13.867 -13.866 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.147 -65.147 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.546 -67.546 0.001 (0) -[13C](-4) 3.644e-23 - [13C]H4 3.644e-23 3.650e-23 -22.438 -22.438 0.001 (0) + O2 0.000e+00 0.000e+00 -64.650 -64.649 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.049 -67.048 0.001 (0) +[13C](-4) 3.686e-24 + [13C]H4 3.686e-24 3.692e-24 -23.433 -23.433 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -3463,8 +3446,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) -[14C](-4) 1.266e-33 - [14C]H4 1.266e-33 1.268e-33 -32.898 -32.897 0.001 (0) +[14C](-4) 1.280e-34 + [14C]H4 1.280e-34 1.282e-34 -33.893 -33.892 0.001 (0) [14C](4) 2.265e-15 H[14C]O3- 1.830e-15 1.674e-15 -14.738 -14.776 -0.039 (0) [14C]O2 3.807e-16 3.814e-16 -15.419 -15.419 0.001 (0) @@ -3493,22 +3476,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.546 -67.546 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.547 -70.547 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.049 -67.048 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.050 -70.049 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.58 -22.44 -2.86 [13C]H4 + [13C]H4(g) -20.57 -23.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.32 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -30.04 -32.90 -2.86 [14C]H4 + [14C]H4(g) -31.03 -33.89 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -68.26 -70.55 -2.29 [18O]2 + [18O]2(g) -67.76 -70.05 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3522,14 +3505,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.62 -20.48 -2.86 CH4 + CH4(g) -18.61 -21.47 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.47 -13.62 -3.15 H2 + H2(g) -10.72 -13.87 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.25 -65.15 -2.89 O2 - O[18O](g) -64.95 -67.85 -2.89 O[18O] + O2(g) -61.76 -64.65 -2.89 O2 + O[18O](g) -64.46 -67.35 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3553,12 +3536,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 19. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3644,14 +3621,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7043e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.685e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.6629e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3669,16 +3646,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.824 Adjusted to redox equilibrium + pe = -1.753 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 (199 overall) + Iterations = 93 (194 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3690,8 +3667,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.204e-20 - CH4 1.204e-20 1.206e-20 -19.919 -19.919 0.001 (0) +C(-4) 3.249e-21 + CH4 3.249e-21 3.254e-21 -20.488 -20.488 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -3720,13 +3697,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.651e-14 - H2 3.326e-14 3.331e-14 -13.478 -13.477 0.001 (0) +H(0) 4.794e-14 + H2 2.397e-14 2.401e-14 -13.620 -13.620 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.428 -65.427 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.827 -67.826 0.001 (0) -[13C](-4) 1.326e-22 - [13C]H4 1.326e-22 1.328e-22 -21.878 -21.877 0.001 (0) + O2 0.000e+00 0.000e+00 -65.143 -65.143 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.542 -67.542 0.001 (0) +[13C](-4) 3.579e-23 + [13C]H4 3.579e-23 3.584e-23 -22.446 -22.446 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -3745,8 +3722,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 4.239e-33 - [14C]H4 4.239e-33 4.246e-33 -32.373 -32.372 0.001 (0) +[14C](-4) 1.144e-33 + [14C]H4 1.144e-33 1.146e-33 -32.941 -32.941 0.001 (0) [14C](4) 2.087e-15 H[14C]O3- 1.686e-15 1.542e-15 -14.773 -14.812 -0.039 (0) [14C]O2 3.507e-16 3.513e-16 -15.455 -15.454 0.001 (0) @@ -3775,22 +3752,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.827 -67.826 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.828 -70.827 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.542 -67.542 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.543 -70.543 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.02 -21.88 -2.86 [13C]H4 + [13C]H4(g) -19.59 -22.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.85 -1.50 [14C][18O]2 - [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 + [14C]H4(g) -30.08 -32.94 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.45 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.15 -1.79 [14C]O[18O] - [18O]2(g) -68.54 -70.83 -2.29 [18O]2 + [18O]2(g) -68.25 -70.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -3804,14 +3781,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.06 -19.92 -2.86 CH4 + CH4(g) -17.63 -20.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.33 -13.48 -3.15 H2 + H2(g) -10.47 -13.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.53 -65.43 -2.89 O2 - O[18O](g) -65.23 -68.13 -2.89 O[18O] + O2(g) -62.25 -65.14 -2.89 O2 + O[18O](g) -64.95 -67.84 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3835,12 +3812,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 20. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -3926,14 +3897,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.65e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6988e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -3951,16 +3922,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.903 Adjusted to redox equilibrium + pe = -1.813 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 104 (205 overall) + Iterations = 70 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -3972,8 +3943,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.185e-20 - CH4 5.185e-20 5.194e-20 -19.285 -19.285 0.001 (0) +C(-4) 9.743e-21 + CH4 9.743e-21 9.759e-21 -20.011 -20.011 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -4002,13 +3973,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.582e-14 - H2 4.791e-14 4.799e-14 -13.320 -13.319 0.001 (0) +H(0) 6.308e-14 + H2 3.154e-14 3.159e-14 -13.501 -13.500 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.745 -65.744 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.144 -68.143 0.001 (0) -[13C](-4) 5.714e-22 - [13C]H4 5.714e-22 5.723e-22 -21.243 -21.242 0.001 (0) + O2 0.000e+00 0.000e+00 -65.382 -65.381 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.781 -67.780 0.001 (0) +[13C](-4) 1.074e-22 + [13C]H4 1.074e-22 1.075e-22 -21.969 -21.968 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.228e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -4027,8 +3998,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 1.682e-32 - [14C]H4 1.682e-32 1.685e-32 -31.774 -31.773 0.001 (0) +[14C](-4) 3.161e-33 + [14C]H4 3.161e-33 3.166e-33 -32.500 -32.499 0.001 (0) [14C](4) 1.922e-15 H[14C]O3- 1.553e-15 1.421e-15 -14.809 -14.848 -0.039 (0) [14C]O2 3.231e-16 3.236e-16 -15.491 -15.490 0.001 (0) @@ -4057,22 +4028,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.144 -68.143 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.145 -71.144 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.781 -67.780 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.782 -70.781 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.38 -21.24 -2.86 [13C]H4 + [13C]H4(g) -19.11 -21.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -28.91 -31.77 -2.86 [14C]H4 + [14C]H4(g) -29.64 -32.50 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -68.85 -71.14 -2.29 [18O]2 + [18O]2(g) -68.49 -70.78 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4086,14 +4057,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.42 -19.28 -2.86 CH4 + CH4(g) -17.15 -20.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.17 -13.32 -3.15 H2 + H2(g) -10.35 -13.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.85 -65.74 -2.89 O2 - O[18O](g) -65.55 -68.44 -2.89 O[18O] + O2(g) -62.49 -65.38 -2.89 O2 + O[18O](g) -65.19 -68.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4117,12 +4088,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 21. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -4211,11 +4176,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.567e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6112e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.7716e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4233,16 +4198,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.728 Adjusted to redox equilibrium + pe = -1.706 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 132 (233 overall) + Iterations = 137 (238 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4254,8 +4219,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.058e-21 - CH4 2.058e-21 2.062e-21 -20.687 -20.686 0.001 (0) +C(-4) 1.368e-21 + CH4 1.368e-21 1.370e-21 -20.864 -20.863 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -4284,13 +4249,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.277e-14 - H2 2.138e-14 2.142e-14 -13.670 -13.669 0.001 (0) +H(0) 3.862e-14 + H2 1.931e-14 1.934e-14 -13.714 -13.714 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.044 -65.043 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.443 -67.442 0.001 (0) -[13C](-4) 2.269e-23 - [13C]H4 2.269e-23 2.273e-23 -22.644 -22.643 0.001 (0) + O2 0.000e+00 0.000e+00 -64.955 -64.955 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.354 -67.354 0.001 (0) +[13C](-4) 1.508e-23 + [13C]H4 1.508e-23 1.511e-23 -22.822 -22.821 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -4309,8 +4274,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) -[14C](-4) 6.152e-34 - [14C]H4 6.152e-34 6.162e-34 -33.211 -33.210 0.001 (0) +[14C](-4) 4.089e-34 + [14C]H4 4.089e-34 4.096e-34 -33.388 -33.388 0.001 (0) [14C](4) 1.771e-15 H[14C]O3- 1.431e-15 1.309e-15 -14.845 -14.883 -0.039 (0) [14C]O2 2.977e-16 2.981e-16 -15.526 -15.526 0.001 (0) @@ -4339,22 +4304,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.443 -67.442 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.444 -70.443 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.354 -67.354 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.355 -70.355 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.78 -22.64 -2.86 [13C]H4 + [13C]H4(g) -19.96 -22.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -30.35 -33.21 -2.86 [14C]H4 + [14C]H4(g) -30.53 -33.39 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -68.15 -70.44 -2.29 [18O]2 + [18O]2(g) -68.06 -70.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4368,14 +4333,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.83 -20.69 -2.86 CH4 + CH4(g) -18.00 -20.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.52 -13.67 -3.15 H2 + H2(g) -10.56 -13.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.15 -65.04 -2.89 O2 - O[18O](g) -64.85 -67.74 -2.89 O[18O] + O2(g) -62.06 -64.95 -2.89 O2 + O[18O](g) -64.76 -67.65 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4399,12 +4364,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 22. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -4488,12 +4447,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.265e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8585e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7676e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -4513,16 +4472,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.737 Adjusted to redox equilibrium + pe = 10.819 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 134 (235 overall) + Iterations = 83 (184 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4535,7 +4494,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.404 -120.403 0.001 (0) + CH4 0.000e+00 0.000e+00 -121.063 -121.062 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -4564,13 +4523,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.032e-39 - H2 2.516e-39 2.520e-39 -38.599 -38.599 0.001 (0) -O(0) 1.311e-15 - O2 6.527e-16 6.537e-16 -15.185 -15.185 0.001 (0) - O[18O] 2.604e-18 2.609e-18 -17.584 -17.584 0.001 (0) +H(0) 3.445e-39 + H2 1.722e-39 1.725e-39 -38.764 -38.763 0.001 (0) +O(0) 2.797e-15 + O2 1.393e-15 1.395e-15 -14.856 -14.855 0.001 (0) + O[18O] 5.558e-18 5.567e-18 -17.255 -17.254 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.362 -122.361 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -123.020 -123.019 0.001 (0) [13C](4) 6.488e-05 H[13C]O3- 5.233e-05 4.788e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -4590,7 +4549,7 @@ O(0) 1.311e-15 H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -132.964 -132.963 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -133.623 -133.622 0.001 (0) [14C](4) 1.631e-15 H[14C]O3- 1.318e-15 1.206e-15 -14.880 -14.919 -0.039 (0) [14C]O2 2.742e-16 2.747e-16 -15.562 -15.561 0.001 (0) @@ -4618,23 +4577,23 @@ O(0) 1.311e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.610e-18 - O[18O] 2.604e-18 2.609e-18 -17.584 -17.584 0.001 (0) - [18O]2 2.598e-21 2.602e-21 -20.585 -20.585 0.001 (0) +[18O](0) 5.569e-18 + O[18O] 5.558e-18 5.567e-18 -17.255 -17.254 0.001 (0) + [18O]2 5.544e-21 5.554e-21 -20.256 -20.255 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.50 -122.36 -2.86 [13C]H4 + [13C]H4(g) -120.16 -123.02 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.46 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -130.10 -132.96 -2.86 [14C]H4 + [14C]H4(g) -130.76 -133.62 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -18.29 -20.58 -2.29 [18O]2 + [18O]2(g) -17.97 -20.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4648,14 +4607,14 @@ O(0) 1.311e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.54 -120.40 -2.86 CH4 + CH4(g) -118.20 -121.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.45 -38.60 -3.15 H2 + H2(g) -35.61 -38.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.29 -15.18 -2.89 O2 - O[18O](g) -14.99 -17.88 -2.89 O[18O] + O2(g) -11.96 -14.86 -2.89 O2 + O[18O](g) -14.66 -17.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4679,12 +4638,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 23. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -4746,6 +4699,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99518e-03 -4.9954 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil + R(18O) O2(aq) 1.99518e-03 -4.9954 permil R(13C) CO2(aq) 1.10338e-02 -13.097 permil R(14C) CO2(aq) 2.53668e-13 21.573 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil @@ -4755,8 +4709,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99518e-03 -4.9954 permil R(13C) CO3-2 1.11138e-02 -5.9399 permil R(14C) CO3-2 2.57361e-13 21.887 pmc - R(13C) CH4(aq) 1.10338e-02 -13.097 permil - R(14C) CH4(aq) 2.53668e-13 21.573 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11518e-02 -2.5396 permil R(14C) Calcite 2.59125e-13 22.037 pmc @@ -4769,15 +4721,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2512e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5774e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6911e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3767e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -4795,16 +4746,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.621 Adjusted to redox equilibrium + pe = 10.815 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 92 (193 overall) + Iterations = 74 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -4816,8 +4767,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.835e-22 - CH4 2.835e-22 2.840e-22 -21.547 -21.547 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.030 -121.030 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -4846,13 +4797,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.606e-14 - H2 1.303e-14 1.305e-14 -13.885 -13.884 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.614 -64.613 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.013 -67.012 0.001 (0) -[13C](-4) 3.128e-24 - [13C]H4 3.128e-24 3.133e-24 -23.505 -23.504 0.001 (0) +H(0) 3.509e-39 + H2 1.755e-39 1.757e-39 -38.756 -38.755 0.001 (0) +O(0) 2.695e-15 + O2 1.342e-15 1.344e-15 -14.872 -14.871 0.001 (0) + O[18O] 5.355e-18 5.364e-18 -17.271 -17.270 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -122.988 -122.987 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.235e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -4871,8 +4822,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 7.191e-35 - [14C]H4 7.191e-35 7.203e-35 -34.143 -34.142 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -133.626 -133.625 0.001 (0) [14C](4) 1.503e-15 H[14C]O3- 1.214e-15 1.111e-15 -14.916 -14.954 -0.039 (0) [14C]O2 2.526e-16 2.530e-16 -15.598 -15.597 0.001 (0) @@ -4900,23 +4851,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.013 -67.012 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.014 -70.013 0.001 (0) +[18O](0) 5.366e-18 + O[18O] 5.355e-18 5.364e-18 -17.271 -17.270 0.001 (0) + [18O]2 5.343e-21 5.351e-21 -20.272 -20.272 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.64 -23.50 -2.86 [13C]H4 + [13C]H4(g) -120.13 -122.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.49 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -31.28 -34.14 -2.86 [14C]H4 + [14C]H4(g) -130.77 -133.63 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -67.72 -70.01 -2.29 [18O]2 + [18O]2(g) -17.98 -20.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -4930,14 +4881,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.69 -21.55 -2.86 CH4 + CH4(g) -118.17 -121.03 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.73 -13.88 -3.15 H2 + H2(g) -35.61 -38.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.72 -64.61 -2.89 O2 - O[18O](g) -64.42 -67.31 -2.89 O[18O] + O2(g) -11.98 -14.87 -2.89 O2 + O[18O](g) -14.68 -17.57 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5046,14 +4997,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.535e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6459e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -5071,16 +5022,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.735 Adjusted to redox equilibrium + pe = -1.461 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 68 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5092,8 +5043,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.331e-21 - CH4 2.331e-21 2.334e-21 -20.633 -20.632 0.001 (0) +C(-4) 1.505e-23 + CH4 1.505e-23 1.508e-23 -22.822 -22.822 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -5122,13 +5073,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.412e-14 - H2 2.206e-14 2.210e-14 -13.656 -13.656 0.001 (0) +H(0) 1.251e-14 + H2 6.254e-15 6.264e-15 -14.204 -14.203 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.071 -65.070 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.470 -67.469 0.001 (0) -[13C](-4) 2.572e-23 - [13C]H4 2.572e-23 2.577e-23 -22.590 -22.589 0.001 (0) + O2 0.000e+00 0.000e+00 -63.976 -63.975 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.375 -66.374 0.001 (0) +[13C](-4) 1.662e-25 + [13C]H4 1.662e-25 1.664e-25 -24.779 -24.779 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -5147,8 +5098,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) -[14C](-4) 5.446e-34 - [14C]H4 5.446e-34 5.455e-34 -33.264 -33.263 0.001 (0) +[14C](-4) 3.518e-36 + [14C]H4 3.518e-36 3.524e-36 -35.454 -35.453 0.001 (0) [14C](4) 1.385e-15 H[14C]O3- 1.118e-15 1.023e-15 -14.951 -14.990 -0.039 (0) [14C]O2 2.327e-16 2.331e-16 -15.633 -15.632 0.001 (0) @@ -5177,22 +5128,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.470 -67.469 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.471 -70.470 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.375 -66.374 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.376 -69.376 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.73 -22.59 -2.86 [13C]H4 + [13C]H4(g) -21.92 -24.78 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.53 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -30.40 -33.26 -2.86 [14C]H4 + [14C]H4(g) -32.59 -35.45 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -68.18 -70.47 -2.29 [18O]2 + [18O]2(g) -67.09 -69.38 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5206,14 +5157,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.77 -20.63 -2.86 CH4 + CH4(g) -19.96 -22.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.51 -13.66 -3.15 H2 + H2(g) -11.05 -14.20 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.18 -65.07 -2.89 O2 - O[18O](g) -64.88 -67.77 -2.89 O[18O] + O2(g) -61.08 -63.98 -2.89 O2 + O[18O](g) -63.78 -66.68 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5320,12 +5271,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.69e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6611e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -5345,16 +5296,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.863 Adjusted to redox equilibrium + pe = 11.031 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.147e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 95 + Iterations = 67 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5367,7 +5318,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.419 -121.419 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.762 -122.761 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -5396,13 +5347,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.805e-39 - H2 1.402e-39 1.405e-39 -38.853 -38.852 0.001 (0) -O(0) 4.218e-15 - O2 2.101e-15 2.104e-15 -14.678 -14.677 0.001 (0) - O[18O] 8.383e-18 8.397e-18 -17.077 -17.076 0.001 (0) +H(0) 1.295e-39 + H2 6.476e-40 6.487e-40 -39.189 -39.188 0.001 (0) +O(0) 1.978e-14 + O2 9.850e-15 9.866e-15 -14.007 -14.006 0.001 (0) + O[18O] 3.931e-17 3.937e-17 -16.406 -16.405 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.376 -123.376 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.719 -124.718 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -5422,7 +5373,7 @@ O(0) 4.218e-15 H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.086 -134.086 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.429 -135.428 0.001 (0) [14C](4) 1.275e-15 H[14C]O3- 1.030e-15 9.426e-16 -14.987 -15.026 -0.039 (0) [14C]O2 2.144e-16 2.147e-16 -15.669 -15.668 0.001 (0) @@ -5450,23 +5401,23 @@ O(0) 4.218e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 8.400e-18 - O[18O] 8.383e-18 8.397e-18 -17.077 -17.076 0.001 (0) - [18O]2 8.363e-21 8.377e-21 -20.078 -20.077 0.001 (0) +[18O](0) 3.938e-17 + O[18O] 3.931e-17 3.937e-17 -16.406 -16.405 0.001 (0) + [18O]2 3.921e-20 3.928e-20 -19.407 -19.406 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.52 -123.38 -2.86 [13C]H4 + [13C]H4(g) -121.86 -124.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -131.23 -134.09 -2.86 [14C]H4 + [14C]H4(g) -132.57 -135.43 -2.86 [14C]H4 [14C]O2(g) -14.20 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -17.79 -20.08 -2.29 [18O]2 + [18O]2(g) -17.12 -19.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5480,14 +5431,14 @@ O(0) 4.218e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.56 -121.42 -2.86 CH4 + CH4(g) -119.90 -122.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.70 -38.85 -3.15 H2 + H2(g) -36.04 -39.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.78 -14.68 -2.89 O2 - O[18O](g) -14.48 -17.38 -2.89 O[18O] + O2(g) -11.11 -14.01 -2.89 O2 + O[18O](g) -13.81 -16.71 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5511,12 +5462,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 26. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -5600,12 +5545,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2614e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2523e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.9051e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7394e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -5625,16 +5570,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.954 Adjusted to redox equilibrium + pe = 11.056 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.147e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 92 (193 overall) + Iterations = 122 (223 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5647,7 +5592,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.147 -122.147 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.961 -122.961 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -5676,13 +5621,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.845e-39 - H2 9.224e-40 9.239e-40 -39.035 -39.034 0.001 (0) -O(0) 9.751e-15 - O2 4.856e-15 4.864e-15 -14.314 -14.313 0.001 (0) - O[18O] 1.938e-17 1.941e-17 -16.713 -16.712 0.001 (0) +H(0) 1.155e-39 + H2 5.773e-40 5.783e-40 -39.239 -39.238 0.001 (0) +O(0) 2.489e-14 + O2 1.240e-14 1.242e-14 -13.907 -13.906 0.001 (0) + O[18O] 4.946e-17 4.955e-17 -16.306 -16.305 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.104 -124.103 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.918 -124.917 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -5702,7 +5647,7 @@ O(0) 9.751e-15 H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.850 -134.849 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.664 -135.663 0.001 (0) [14C](4) 1.175e-15 H[14C]O3- 9.491e-16 8.683e-16 -15.023 -15.061 -0.039 (0) [14C]O2 1.975e-16 1.978e-16 -15.704 -15.704 0.001 (0) @@ -5730,23 +5675,23 @@ O(0) 9.751e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.942e-17 - O[18O] 1.938e-17 1.941e-17 -16.713 -16.712 0.001 (0) - [18O]2 1.933e-20 1.936e-20 -19.714 -19.713 0.001 (0) +[18O](0) 4.956e-17 + O[18O] 4.946e-17 4.955e-17 -16.306 -16.305 0.001 (0) + [18O]2 4.934e-20 4.943e-20 -19.307 -19.306 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.24 -124.10 -2.86 [13C]H4 + [13C]H4(g) -122.06 -124.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -131.99 -134.85 -2.86 [14C]H4 + [14C]H4(g) -132.80 -135.66 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -17.42 -19.71 -2.29 [18O]2 + [18O]2(g) -17.02 -19.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -5760,14 +5705,14 @@ O(0) 9.751e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.29 -122.15 -2.86 CH4 + CH4(g) -120.10 -122.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.88 -39.03 -3.15 H2 + H2(g) -36.09 -39.24 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.42 -14.31 -2.89 O2 - O[18O](g) -14.12 -17.01 -2.89 O[18O] + O2(g) -11.01 -13.91 -2.89 O2 + O[18O](g) -13.71 -16.61 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5874,12 +5819,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.27e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2612e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7033e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7439e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -5899,16 +5844,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.999 Adjusted to redox equilibrium + pe = 11.006 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.147e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 95 + Iterations = 99 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -5921,7 +5866,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.504 -122.503 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.557 -122.557 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -5950,13 +5895,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.503e-39 - H2 7.513e-40 7.525e-40 -39.124 -39.123 0.001 (0) -O(0) 1.470e-14 - O2 7.320e-15 7.332e-15 -14.136 -14.135 0.001 (0) - O[18O] 2.921e-17 2.926e-17 -16.534 -16.534 0.001 (0) +H(0) 1.457e-39 + H2 7.284e-40 7.296e-40 -39.138 -39.137 0.001 (0) +O(0) 1.563e-14 + O2 7.786e-15 7.799e-15 -14.109 -14.108 0.001 (0) + O[18O] 3.107e-17 3.112e-17 -16.508 -16.507 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.460 -124.460 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.514 -124.513 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -5976,7 +5921,7 @@ O(0) 1.470e-14 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.242 -135.241 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.296 -135.295 0.001 (0) [14C](4) 1.082e-15 H[14C]O3- 8.744e-16 7.999e-16 -15.058 -15.097 -0.039 (0) [14C]O2 1.819e-16 1.822e-16 -15.740 -15.739 0.001 (0) @@ -6004,23 +5949,23 @@ O(0) 1.470e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.927e-17 - O[18O] 2.921e-17 2.926e-17 -16.534 -16.534 0.001 (0) - [18O]2 2.914e-20 2.919e-20 -19.536 -19.535 0.001 (0) +[18O](0) 3.113e-17 + O[18O] 3.107e-17 3.112e-17 -16.508 -16.507 0.001 (0) + [18O]2 3.099e-20 3.104e-20 -19.509 -19.508 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.60 -124.46 -2.86 [13C]H4 + [13C]H4(g) -121.65 -124.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -132.38 -135.24 -2.86 [14C]H4 + [14C]H4(g) -132.43 -135.29 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -17.24 -19.53 -2.29 [18O]2 + [18O]2(g) -17.22 -19.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6034,14 +5979,14 @@ O(0) 1.470e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.64 -122.50 -2.86 CH4 + CH4(g) -119.70 -122.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.97 -39.12 -3.15 H2 + H2(g) -35.99 -39.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.24 -14.13 -2.89 O2 - O[18O](g) -13.94 -16.83 -2.89 O[18O] + O2(g) -11.22 -14.11 -2.89 O2 + O[18O](g) -13.92 -16.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6065,12 +6010,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 28. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -6154,12 +6093,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2777e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2671e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7817e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.682e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -6179,16 +6118,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.044 Adjusted to redox equilibrium + pe = 11.077 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.147e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 78 (179 overall) + Iterations = 84 (185 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6201,7 +6140,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.860 -122.859 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.128 -123.128 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -6230,13 +6169,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.224e-39 - H2 6.120e-40 6.130e-40 -39.213 -39.213 0.001 (0) -O(0) 2.215e-14 - O2 1.103e-14 1.105e-14 -13.957 -13.957 0.001 (0) - O[18O] 4.402e-17 4.409e-17 -16.356 -16.356 0.001 (0) +H(0) 1.049e-39 + H2 5.244e-40 5.252e-40 -39.280 -39.280 0.001 (0) +O(0) 3.017e-14 + O2 1.502e-14 1.505e-14 -13.823 -13.822 0.001 (0) + O[18O] 5.995e-17 6.005e-17 -16.222 -16.221 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.817 -124.816 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.085 -125.084 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -6256,7 +6195,7 @@ O(0) 2.215e-14 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.634 -135.633 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.902 -135.901 0.001 (0) [14C](4) 9.972e-16 H[14C]O3- 8.055e-16 7.369e-16 -15.094 -15.133 -0.039 (0) [14C]O2 1.676e-16 1.679e-16 -15.776 -15.775 0.001 (0) @@ -6284,23 +6223,23 @@ O(0) 2.215e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.411e-17 - O[18O] 4.402e-17 4.409e-17 -16.356 -16.356 0.001 (0) - [18O]2 4.391e-20 4.399e-20 -19.357 -19.357 0.001 (0) +[18O](0) 6.007e-17 + O[18O] 5.995e-17 6.005e-17 -16.222 -16.221 0.001 (0) + [18O]2 5.981e-20 5.991e-20 -19.223 -19.223 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.96 -124.82 -2.86 [13C]H4 + [13C]H4(g) -122.22 -125.08 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -132.77 -135.63 -2.86 [14C]H4 + [14C]H4(g) -133.04 -135.90 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -17.07 -19.36 -2.29 [18O]2 + [18O]2(g) -16.93 -19.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6314,14 +6253,14 @@ O(0) 2.215e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.00 -122.86 -2.86 CH4 + CH4(g) -120.27 -123.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.06 -39.21 -3.15 H2 + H2(g) -36.13 -39.28 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.06 -13.96 -2.89 O2 - O[18O](g) -13.76 -16.66 -2.89 O[18O] + O2(g) -10.93 -13.82 -2.89 O2 + O[18O](g) -13.63 -16.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6428,12 +6367,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2504e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5867e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6248e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -6453,16 +6392,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.751 Adjusted to redox equilibrium + pe = 11.010 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 70 + Iterations = 90 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6475,7 +6414,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.523 -120.522 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.593 -122.593 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -6504,13 +6443,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.699e-39 - H2 2.349e-39 2.353e-39 -38.629 -38.628 0.001 (0) -O(0) 1.503e-15 - O2 7.485e-16 7.497e-16 -15.126 -15.125 0.001 (0) - O[18O] 2.987e-18 2.992e-18 -17.525 -17.524 0.001 (0) +H(0) 1.427e-39 + H2 7.135e-40 7.147e-40 -39.147 -39.146 0.001 (0) +O(0) 1.630e-14 + O2 8.116e-15 8.129e-15 -14.091 -14.090 0.001 (0) + O[18O] 3.239e-17 3.244e-17 -16.490 -16.489 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.480 -122.479 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.550 -124.549 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -6530,7 +6469,7 @@ O(0) 1.503e-15 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.333 -133.332 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.403 -135.402 0.001 (0) [14C](4) 9.186e-16 H[14C]O3- 7.420e-16 6.789e-16 -15.130 -15.168 -0.039 (0) [14C]O2 1.544e-16 1.547e-16 -15.811 -15.811 0.001 (0) @@ -6558,23 +6497,23 @@ O(0) 1.503e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.993e-18 - O[18O] 2.987e-18 2.992e-18 -17.525 -17.524 0.001 (0) - [18O]2 2.980e-21 2.984e-21 -20.526 -20.525 0.001 (0) +[18O](0) 3.245e-17 + O[18O] 3.239e-17 3.244e-17 -16.490 -16.489 0.001 (0) + [18O]2 3.231e-20 3.236e-20 -19.491 -19.490 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.62 -122.48 -2.86 [13C]H4 + [13C]H4(g) -121.69 -124.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -130.47 -133.33 -2.86 [14C]H4 + [14C]H4(g) -132.54 -135.40 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -18.23 -20.53 -2.29 [18O]2 + [18O]2(g) -17.20 -19.49 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6588,14 +6527,14 @@ O(0) 1.503e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.66 -120.52 -2.86 CH4 + CH4(g) -119.73 -122.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.48 -38.63 -3.15 H2 + H2(g) -36.00 -39.15 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.23 -15.13 -2.89 O2 - O[18O](g) -14.93 -17.83 -2.89 O[18O] + O2(g) -11.20 -14.09 -2.89 O2 + O[18O](g) -13.90 -16.79 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6702,12 +6641,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2877e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2432e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7185e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6857e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -6727,16 +6666,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.739 Adjusted to redox equilibrium + pe = 10.947 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 74 + Iterations = 96 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -6749,7 +6688,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.427 -120.426 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.090 -122.089 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -6778,13 +6717,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.967e-39 - H2 2.483e-39 2.488e-39 -38.605 -38.604 0.001 (0) -O(0) 1.345e-15 - O2 6.699e-16 6.710e-16 -15.174 -15.173 0.001 (0) - O[18O] 2.673e-18 2.677e-18 -17.573 -17.572 0.001 (0) +H(0) 1.907e-39 + H2 9.535e-40 9.551e-40 -39.021 -39.020 0.001 (0) +O(0) 9.125e-15 + O2 4.544e-15 4.552e-15 -14.343 -14.342 0.001 (0) + O[18O] 1.813e-17 1.816e-17 -16.742 -16.741 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.383 -122.382 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.046 -124.045 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -6804,7 +6743,7 @@ O(0) 1.345e-15 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.272 -133.271 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.935 -134.934 0.001 (0) [14C](4) 8.462e-16 H[14C]O3- 6.836e-16 6.254e-16 -15.165 -15.204 -0.039 (0) [14C]O2 1.422e-16 1.425e-16 -15.847 -15.846 0.001 (0) @@ -6832,23 +6771,23 @@ O(0) 1.345e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.678e-18 - O[18O] 2.673e-18 2.677e-18 -17.573 -17.572 0.001 (0) - [18O]2 2.667e-21 2.671e-21 -20.574 -20.573 0.001 (0) +[18O](0) 1.817e-17 + O[18O] 1.813e-17 1.816e-17 -16.742 -16.741 0.001 (0) + [18O]2 1.809e-20 1.812e-20 -19.743 -19.742 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.52 -122.38 -2.86 [13C]H4 + [13C]H4(g) -121.19 -124.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -130.41 -133.27 -2.86 [14C]H4 + [14C]H4(g) -132.07 -134.93 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -18.28 -20.57 -2.29 [18O]2 + [18O]2(g) -17.45 -19.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -6862,14 +6801,14 @@ O(0) 1.345e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.57 -120.43 -2.86 CH4 + CH4(g) -119.23 -122.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.45 -38.60 -3.15 H2 + H2(g) -35.87 -39.02 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.28 -15.17 -2.89 O2 - O[18O](g) -14.98 -17.87 -2.89 O[18O] + O2(g) -11.45 -14.34 -2.89 O2 + O[18O](g) -14.15 -17.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6954,6 +6893,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9943 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9943 permil R(13C) CO2(aq) 1.10583e-02 -10.907 permil R(14C) CO2(aq) 1.31587e-13 11.19 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil @@ -6963,8 +6903,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9943 permil R(13C) CO3-2 1.11385e-02 -3.7334 permil R(14C) CO3-2 1.33503e-13 11.353 pmc - R(13C) CH4(aq) 1.10583e-02 -10.907 permil - R(14C) CH4(aq) 1.31587e-13 11.19 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11766e-02 -0.3255 permil R(14C) Calcite 1.34417e-13 11.431 pmc @@ -6977,15 +6915,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2448e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5808e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4787e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.0325e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.1062e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7003,16 +6940,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.504 Adjusted to redox equilibrium + pe = 10.920 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.396e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 71 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7024,8 +6961,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.301e-23 - CH4 3.301e-23 3.306e-23 -22.481 -22.481 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -121.874 -121.873 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -7054,13 +6991,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.522e-14 - H2 7.610e-15 7.622e-15 -14.119 -14.118 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.147 -64.146 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.546 -66.545 0.001 (0) -[13C](-4) 3.650e-25 - [13C]H4 3.650e-25 3.656e-25 -24.438 -24.437 0.001 (0) +H(0) 2.160e-39 + H2 1.080e-39 1.082e-39 -38.967 -38.966 0.001 (0) +O(0) 7.116e-15 + O2 3.544e-15 3.549e-15 -14.451 -14.450 0.001 (0) + O[18O] 1.414e-17 1.416e-17 -16.850 -16.849 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -123.830 -123.829 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -7079,8 +7016,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 4.343e-36 - [14C]H4 4.343e-36 4.350e-36 -35.362 -35.361 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -134.754 -134.754 0.001 (0) [14C](4) 7.796e-16 H[14C]O3- 6.297e-16 5.761e-16 -15.201 -15.239 -0.039 (0) [14C]O2 1.310e-16 1.313e-16 -15.883 -15.882 0.001 (0) @@ -7108,23 +7045,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.546 -66.545 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.547 -69.546 0.001 (0) +[18O](0) 1.417e-17 + O[18O] 1.414e-17 1.416e-17 -16.850 -16.849 0.001 (0) + [18O]2 1.411e-20 1.413e-20 -19.851 -19.850 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.58 -24.44 -2.86 [13C]H4 + [13C]H4(g) -120.97 -123.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -32.50 -35.36 -2.86 [14C]H4 + [14C]H4(g) -131.89 -134.75 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -67.26 -69.55 -2.29 [18O]2 + [18O]2(g) -17.56 -19.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7138,14 +7075,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -19.62 -22.48 -2.86 CH4 + CH4(g) -119.01 -121.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.97 -14.12 -3.15 H2 + H2(g) -35.82 -38.97 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.25 -64.15 -2.89 O2 - O[18O](g) -63.95 -66.85 -2.89 O[18O] + O2(g) -11.56 -14.45 -2.89 O2 + O[18O](g) -14.26 -17.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7230,6 +7167,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9941 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil + R(18O) O2(aq) 1.99519e-03 -4.9941 permil R(13C) CO2(aq) 1.10603e-02 -10.72 permil R(14C) CO2(aq) 1.21222e-13 10.309 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil @@ -7239,8 +7177,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9941 permil R(13C) CO3-2 1.11406e-02 -3.5458 permil R(14C) CO3-2 1.22986e-13 10.459 pmc - R(13C) CH4(aq) 1.10603e-02 -10.72 permil - R(14C) CH4(aq) 1.21222e-13 10.309 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11787e-02 -0.13726 permil R(14C) Calcite 1.23829e-13 10.531 pmc @@ -7253,15 +7189,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2806e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6409e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7437e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.3545e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7279,16 +7214,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.474 Adjusted to redox equilibrium + pe = 10.693 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.396e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 100 + Iterations = 52 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7300,8 +7235,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.896e-23 - CH4 1.896e-23 1.899e-23 -22.722 -22.721 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -120.057 -120.056 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -7330,13 +7265,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.325e-14 - H2 6.625e-15 6.636e-15 -14.179 -14.178 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.026 -64.026 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.425 -66.425 0.001 (0) -[13C](-4) 2.097e-25 - [13C]H4 2.097e-25 2.101e-25 -24.678 -24.678 0.001 (0) +H(0) 6.146e-39 + H2 3.073e-39 3.078e-39 -38.512 -38.512 0.001 (0) +O(0) 8.785e-16 + O2 4.375e-16 4.382e-16 -15.359 -15.358 0.001 (0) + O[18O] 1.746e-18 1.749e-18 -17.758 -17.757 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -122.013 -122.012 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -7355,8 +7290,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 2.299e-36 - [14C]H4 2.299e-36 2.303e-36 -35.639 -35.638 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -132.973 -132.972 0.001 (0) [14C](4) 7.182e-16 H[14C]O3- 5.801e-16 5.307e-16 -15.236 -15.275 -0.039 (0) [14C]O2 1.207e-16 1.209e-16 -15.918 -15.918 0.001 (0) @@ -7384,23 +7319,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.425 -66.425 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.426 -69.426 0.001 (0) +[18O](0) 1.749e-18 + O[18O] 1.746e-18 1.749e-18 -17.758 -17.757 0.001 (0) + [18O]2 1.742e-21 1.744e-21 -20.759 -20.758 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.82 -24.68 -2.86 [13C]H4 + [13C]H4(g) -119.15 -122.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -32.78 -35.64 -2.86 [14C]H4 + [14C]H4(g) -130.11 -132.97 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -67.14 -69.43 -2.29 [18O]2 + [18O]2(g) -18.47 -20.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7414,14 +7349,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -19.86 -22.72 -2.86 CH4 + CH4(g) -117.20 -120.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.03 -14.18 -3.15 H2 + H2(g) -35.36 -38.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.13 -64.03 -2.89 O2 - O[18O](g) -63.83 -66.73 -2.89 O[18O] + O2(g) -12.47 -15.36 -2.89 O2 + O[18O](g) -15.17 -18.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7530,14 +7465,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6317e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5967e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.5511e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7555,16 +7490,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.842 Adjusted to redox equilibrium + pe = -1.792 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.396e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 79 + Iterations = 77 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7576,8 +7511,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.673e-20 - CH4 1.673e-20 1.676e-20 -19.777 -19.776 0.001 (0) +C(-4) 6.672e-21 + CH4 6.672e-21 6.683e-21 -20.176 -20.175 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -7606,13 +7541,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.222e-14 - H2 3.611e-14 3.617e-14 -13.442 -13.442 0.001 (0) +H(0) 5.739e-14 + H2 2.869e-14 2.874e-14 -13.542 -13.541 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.499 -65.498 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.898 -67.897 0.001 (0) -[13C](-4) 1.851e-22 - [13C]H4 1.851e-22 1.854e-22 -21.733 -21.732 0.001 (0) + O2 0.000e+00 0.000e+00 -65.299 -65.299 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.698 -67.698 0.001 (0) +[13C](-4) 7.380e-23 + [13C]H4 7.380e-23 7.393e-23 -22.132 -22.131 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -7631,8 +7566,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.868e-33 - [14C]H4 1.868e-33 1.871e-33 -32.729 -32.728 0.001 (0) +[14C](-4) 7.451e-34 + [14C]H4 7.451e-34 7.463e-34 -33.128 -33.127 0.001 (0) [14C](4) 6.616e-16 H[14C]O3- 5.344e-16 4.889e-16 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) @@ -7661,22 +7596,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.898 -67.897 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.899 -70.898 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.698 -67.698 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.700 -70.699 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.87 -21.73 -2.86 [13C]H4 + [13C]H4(g) -19.27 -22.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 + [14C]H4(g) -30.27 -33.13 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -68.61 -70.90 -2.29 [18O]2 + [18O]2(g) -68.41 -70.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7690,14 +7625,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.92 -19.78 -2.86 CH4 + CH4(g) -17.32 -20.18 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.29 -13.44 -3.15 H2 + H2(g) -10.39 -13.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.61 -65.50 -2.89 O2 - O[18O](g) -65.31 -68.20 -2.89 O[18O] + O2(g) -62.41 -65.30 -2.89 O2 + O[18O](g) -65.11 -68.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7806,14 +7741,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.512e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6763e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.77e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.8834e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -7831,16 +7766,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.823 Adjusted to redox equilibrium + pe = -1.820 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 84 + Iterations = 72 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -7852,8 +7787,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.175e-20 - CH4 1.175e-20 1.177e-20 -19.930 -19.929 0.001 (0) +C(-4) 1.126e-20 + CH4 1.126e-20 1.128e-20 -19.948 -19.948 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -7882,13 +7817,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.611e-14 - H2 3.305e-14 3.311e-14 -13.481 -13.480 0.001 (0) +H(0) 6.542e-14 + H2 3.271e-14 3.276e-14 -13.485 -13.485 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.422 -65.422 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.821 -67.821 0.001 (0) -[13C](-4) 1.300e-22 - [13C]H4 1.300e-22 1.302e-22 -21.886 -21.885 0.001 (0) + O2 0.000e+00 0.000e+00 -65.413 -65.412 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.812 -67.811 0.001 (0) +[13C](-4) 1.246e-22 + [13C]H4 1.246e-22 1.248e-22 -21.904 -21.904 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -7907,8 +7842,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.729 -9.883 -0.155 (0) -[14C](-4) 1.208e-33 - [14C]H4 1.208e-33 1.210e-33 -32.918 -32.917 0.001 (0) +[14C](-4) 1.159e-33 + [14C]H4 1.159e-33 1.161e-33 -32.936 -32.935 0.001 (0) [14C](4) 6.095e-16 H[14C]O3- 4.923e-16 4.504e-16 -15.308 -15.346 -0.039 (0) [14C]O2 1.024e-16 1.026e-16 -15.990 -15.989 0.001 (0) @@ -7937,22 +7872,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.821 -67.821 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.822 -70.822 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.812 -67.811 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.813 -70.813 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.03 -21.89 -2.86 [13C]H4 + [13C]H4(g) -19.04 -21.90 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -30.06 -32.92 -2.86 [14C]H4 + [14C]H4(g) -30.08 -32.94 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -68.53 -70.82 -2.29 [18O]2 + [18O]2(g) -68.52 -70.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -7966,14 +7901,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.07 -19.93 -2.86 CH4 + CH4(g) -17.09 -19.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.33 -13.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.53 -65.42 -2.89 O2 - O[18O](g) -65.23 -68.12 -2.89 O[18O] + O2(g) -62.52 -65.41 -2.89 O2 + O[18O](g) -65.22 -68.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7997,12 +7932,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 35. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -8088,14 +8017,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5896e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6155e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8113,16 +8042,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.807 Adjusted to redox equilibrium + pe = -1.753 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 67 (168 overall) + Iterations = 129 (230 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8134,8 +8063,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.738e-21 - CH4 8.738e-21 8.753e-21 -20.059 -20.058 0.001 (0) +C(-4) 3.236e-21 + CH4 3.236e-21 3.242e-21 -20.490 -20.489 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -8164,13 +8093,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.139e-14 - H2 3.070e-14 3.075e-14 -13.513 -13.512 0.001 (0) +H(0) 4.789e-14 + H2 2.395e-14 2.399e-14 -13.621 -13.620 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.358 -65.357 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.757 -67.756 0.001 (0) -[13C](-4) 9.670e-23 - [13C]H4 9.670e-23 9.686e-23 -22.015 -22.014 0.001 (0) + O2 0.000e+00 0.000e+00 -65.142 -65.142 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.541 -67.541 0.001 (0) +[13C](-4) 3.581e-23 + [13C]H4 3.581e-23 3.587e-23 -22.446 -22.445 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -8189,8 +8118,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.282e-34 - [14C]H4 8.282e-34 8.295e-34 -33.082 -33.081 0.001 (0) +[14C](-4) 3.067e-34 + [14C]H4 3.067e-34 3.072e-34 -33.513 -33.513 0.001 (0) [14C](4) 5.615e-16 H[14C]O3- 4.536e-16 4.149e-16 -15.343 -15.382 -0.039 (0) [14C]O2 9.438e-17 9.453e-17 -16.025 -16.024 0.001 (0) @@ -8219,22 +8148,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.757 -67.756 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.758 -70.757 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.541 -67.541 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.542 -70.542 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.15 -22.01 -2.86 [13C]H4 + [13C]H4(g) -19.59 -22.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -30.22 -33.08 -2.86 [14C]H4 + [14C]H4(g) -30.65 -33.51 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -68.47 -70.76 -2.29 [18O]2 + [18O]2(g) -68.25 -70.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8248,14 +8177,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.20 -20.06 -2.86 CH4 + CH4(g) -17.63 -20.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.36 -13.51 -3.15 H2 + H2(g) -10.47 -13.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.47 -65.36 -2.89 O2 - O[18O](g) -65.17 -68.06 -2.89 O[18O] + O2(g) -62.25 -65.14 -2.89 O2 + O[18O](g) -64.95 -67.84 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8279,12 +8208,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 36. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -8370,14 +8293,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.7716e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5654e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6613e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8395,16 +8318,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.759 Adjusted to redox equilibrium + pe = -1.690 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 118 (219 overall) + Iterations = 90 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8416,8 +8339,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.600e-21 - CH4 3.600e-21 3.606e-21 -20.444 -20.443 0.001 (0) +C(-4) 1.017e-21 + CH4 1.017e-21 1.018e-21 -20.993 -20.992 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -8446,13 +8369,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.919e-14 - H2 2.459e-14 2.463e-14 -13.609 -13.608 0.001 (0) +H(0) 3.586e-14 + H2 1.793e-14 1.796e-14 -13.746 -13.746 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.166 -65.165 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.565 -67.564 0.001 (0) -[13C](-4) 3.985e-23 - [13C]H4 3.985e-23 3.991e-23 -22.400 -22.399 0.001 (0) + O2 0.000e+00 0.000e+00 -64.891 -64.890 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.290 -67.289 0.001 (0) +[13C](-4) 1.125e-23 + [13C]H4 1.125e-23 1.127e-23 -22.949 -22.948 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -8471,8 +8394,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 3.143e-34 - [14C]H4 3.143e-34 3.149e-34 -33.503 -33.502 0.001 (0) +[14C](-4) 8.876e-35 + [14C]H4 8.876e-35 8.891e-35 -34.052 -34.051 0.001 (0) [14C](4) 5.172e-16 H[14C]O3- 4.178e-16 3.823e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.694e-17 8.708e-17 -16.061 -16.060 0.001 (0) @@ -8501,22 +8424,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.565 -67.564 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.566 -70.565 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.290 -67.289 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.291 -70.290 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.54 -22.40 -2.86 [13C]H4 + [13C]H4(g) -20.09 -22.95 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -30.64 -33.50 -2.86 [14C]H4 + [14C]H4(g) -31.19 -34.05 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -68.27 -70.56 -2.29 [18O]2 + [18O]2(g) -68.00 -70.29 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8530,14 +8453,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.58 -20.44 -2.86 CH4 + CH4(g) -18.13 -20.99 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.46 -13.61 -3.15 H2 + H2(g) -10.60 -13.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.27 -65.16 -2.89 O2 - O[18O](g) -64.97 -67.86 -2.89 O[18O] + O2(g) -62.00 -64.89 -2.89 O2 + O[18O](g) -64.70 -67.59 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8646,14 +8569,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7498e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7778e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.8826e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.9936e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.3656e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -8671,16 +8594,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.545 Adjusted to redox equilibrium + pe = -1.559 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 95 + Iterations = 118 (219 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8692,8 +8615,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.068e-23 - CH4 7.068e-23 7.079e-23 -22.151 -22.150 0.001 (0) +C(-4) 9.101e-23 + CH4 9.101e-23 9.116e-23 -22.041 -22.040 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -8722,13 +8645,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.841e-14 - H2 9.206e-15 9.221e-15 -14.036 -14.035 0.001 (0) +H(0) 1.961e-14 + H2 9.806e-15 9.822e-15 -14.008 -14.008 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.312 -64.311 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.711 -66.710 0.001 (0) -[13C](-4) 7.823e-25 - [13C]H4 7.823e-25 7.836e-25 -24.107 -24.106 0.001 (0) + O2 0.000e+00 0.000e+00 -64.367 -64.366 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.766 -66.765 0.001 (0) +[13C](-4) 1.007e-24 + [13C]H4 1.007e-24 1.009e-24 -23.997 -23.996 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -8747,8 +8670,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 5.685e-36 - [14C]H4 5.685e-36 5.694e-36 -35.245 -35.245 0.001 (0) +[14C](-4) 7.320e-36 + [14C]H4 7.320e-36 7.332e-36 -35.135 -35.135 0.001 (0) [14C](4) 4.765e-16 H[14C]O3- 3.849e-16 3.521e-16 -15.415 -15.453 -0.039 (0) [14C]O2 8.009e-17 8.022e-17 -16.096 -16.096 0.001 (0) @@ -8777,22 +8700,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.711 -66.710 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.712 -69.711 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.766 -66.765 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.767 -69.766 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.25 -24.11 -2.86 [13C]H4 + [13C]H4(g) -21.14 -24.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -32.38 -35.24 -2.86 [14C]H4 + [14C]H4(g) -32.27 -35.13 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -67.42 -69.71 -2.29 [18O]2 + [18O]2(g) -67.48 -69.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -8806,14 +8729,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -19.29 -22.15 -2.86 CH4 + CH4(g) -19.18 -22.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.89 -14.04 -3.15 H2 + H2(g) -10.86 -14.01 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.42 -64.31 -2.89 O2 - O[18O](g) -64.12 -67.01 -2.89 O[18O] + O2(g) -61.47 -64.37 -2.89 O2 + O[18O](g) -64.17 -67.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8920,12 +8843,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.245e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2866e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6309e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5858e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -8945,16 +8868,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.690 Adjusted to redox equilibrium + pe = 11.041 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 + Iterations = 63 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -8967,7 +8890,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.033 -120.032 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.837 -122.836 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -8996,13 +8919,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.232e-39 - H2 3.116e-39 3.121e-39 -38.506 -38.506 0.001 (0) -O(0) 8.545e-16 - O2 4.255e-16 4.262e-16 -15.371 -15.370 0.001 (0) - O[18O] 1.698e-18 1.701e-18 -17.770 -17.769 0.001 (0) +H(0) 1.240e-39 + H2 6.201e-40 6.211e-40 -39.208 -39.207 0.001 (0) +O(0) 2.158e-14 + O2 1.074e-14 1.076e-14 -13.969 -13.968 0.001 (0) + O[18O] 4.288e-17 4.295e-17 -16.368 -16.367 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -121.988 -121.988 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.793 -124.792 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -9022,7 +8945,7 @@ O(0) 8.545e-16 H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.163 -133.162 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.967 -135.967 0.001 (0) [14C](4) 4.390e-16 H[14C]O3- 3.546e-16 3.244e-16 -15.450 -15.489 -0.039 (0) [14C]O2 7.378e-17 7.390e-17 -16.132 -16.131 0.001 (0) @@ -9050,23 +8973,23 @@ O(0) 8.545e-16 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.701e-18 - O[18O] 1.698e-18 1.701e-18 -17.770 -17.769 0.001 (0) - [18O]2 1.694e-21 1.697e-21 -20.771 -20.770 0.001 (0) +[18O](0) 4.296e-17 + O[18O] 4.288e-17 4.295e-17 -16.368 -16.367 0.001 (0) + [18O]2 4.277e-20 4.284e-20 -19.369 -19.368 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.13 -121.99 -2.86 [13C]H4 + [13C]H4(g) -121.93 -124.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.03 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -130.30 -133.16 -2.86 [14C]H4 + [14C]H4(g) -133.11 -135.97 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -18.48 -20.77 -2.29 [18O]2 + [18O]2(g) -17.08 -19.37 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9080,14 +9003,14 @@ O(0) 8.545e-16 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.17 -120.03 -2.86 CH4 + CH4(g) -119.98 -122.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.36 -38.51 -3.15 H2 + H2(g) -36.06 -39.21 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.48 -15.37 -2.89 O2 - O[18O](g) -15.18 -18.07 -2.89 O[18O] + O2(g) -11.08 -13.97 -2.89 O2 + O[18O](g) -13.78 -16.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9111,12 +9034,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 39. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -9200,12 +9117,12 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2448e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2575e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6557e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -9225,16 +9142,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.980 Adjusted to redox equilibrium + pe = 11.087 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 70 (171 overall) + Iterations = 81 (182 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9247,7 +9164,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.356 -122.355 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.204 -123.203 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -9276,13 +9193,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.089e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.636e-39 - H2 8.182e-40 8.195e-40 -39.087 -39.086 0.001 (0) -O(0) 1.239e-14 - O2 6.172e-15 6.182e-15 -14.210 -14.209 0.001 (0) - O[18O] 2.463e-17 2.467e-17 -16.609 -16.608 0.001 (0) +H(0) 1.004e-39 + H2 5.020e-40 5.028e-40 -39.299 -39.299 0.001 (0) +O(0) 3.292e-14 + O2 1.639e-14 1.642e-14 -13.785 -13.785 0.001 (0) + O[18O] 6.541e-17 6.552e-17 -16.184 -16.184 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.311 -124.311 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.160 -125.159 0.001 (0) [13C](4) 6.512e-05 H[13C]O3- 5.253e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -9302,7 +9219,7 @@ O(0) 1.239e-14 H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.521 -135.521 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.370 -136.369 0.001 (0) [14C](4) 4.044e-16 H[14C]O3- 3.267e-16 2.989e-16 -15.486 -15.525 -0.039 (0) [14C]O2 6.797e-17 6.808e-17 -16.168 -16.167 0.001 (0) @@ -9330,23 +9247,23 @@ O(0) 1.239e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.468e-17 - O[18O] 2.463e-17 2.467e-17 -16.609 -16.608 0.001 (0) - [18O]2 2.457e-20 2.461e-20 -19.610 -19.609 0.001 (0) +[18O](0) 6.555e-17 + O[18O] 6.541e-17 6.552e-17 -16.184 -16.184 0.001 (0) + [18O]2 6.526e-20 6.536e-20 -19.185 -19.185 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.45 -124.31 -2.86 [13C]H4 + [13C]H4(g) -122.30 -125.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.06 -21.57 -1.50 [14C][18O]2 - [14C]H4(g) -132.66 -135.52 -2.86 [14C]H4 + [14C]H4(g) -133.51 -136.37 -2.86 [14C]H4 [14C]O2(g) -14.70 -16.17 -1.47 [14C]O2 [14C]O[18O](g) -17.08 -18.87 -1.79 [14C]O[18O] - [18O]2(g) -17.32 -19.61 -2.29 [18O]2 + [18O]2(g) -16.89 -19.18 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9360,14 +9277,14 @@ O(0) 1.239e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.49 -122.35 -2.86 CH4 + CH4(g) -120.34 -123.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.94 -39.09 -3.15 H2 + H2(g) -36.15 -39.30 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.32 -14.21 -2.89 O2 - O[18O](g) -14.02 -16.91 -2.89 O[18O] + O2(g) -10.89 -13.78 -2.89 O2 + O[18O](g) -13.59 -16.48 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9452,6 +9369,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.993 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.993 permil R(13C) CO2(aq) 1.10721e-02 -9.6709 permil R(14C) CO2(aq) 6.28814e-14 5.3476 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil @@ -9461,8 +9379,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.993 permil R(13C) CO3-2 1.11524e-02 -2.4887 permil R(14C) CO3-2 6.37967e-14 5.4254 pmc - R(13C) CH4(aq) 1.10721e-02 -9.6709 permil - R(14C) CH4(aq) 6.28814e-14 5.3476 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11905e-02 0.92343 permil R(14C) Calcite 6.42339e-14 5.4626 pmc @@ -9475,15 +9391,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2625e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5644e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6487e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.6653e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9501,16 +9416,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.371 Adjusted to redox equilibrium + pe = 10.955 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 83 + Iterations = 124 (225 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9522,8 +9437,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.861e-24 - CH4 2.861e-24 2.865e-24 -23.544 -23.543 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -122.150 -122.149 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -9552,13 +9467,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.258e-15 - H2 4.129e-15 4.136e-15 -14.384 -14.383 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.616 -63.615 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.015 -66.014 0.001 (0) -[13C](-4) 3.167e-26 - [13C]H4 3.167e-26 3.172e-26 -25.499 -25.499 0.001 (0) +H(0) 1.842e-39 + H2 9.210e-40 9.225e-40 -39.036 -39.035 0.001 (0) +O(0) 9.779e-15 + O2 4.870e-15 4.878e-15 -14.312 -14.312 0.001 (0) + O[18O] 1.943e-17 1.947e-17 -16.711 -16.711 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -124.106 -124.105 0.001 (0) [13C](4) 6.513e-05 H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -9577,8 +9492,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.799e-37 - [14C]H4 1.799e-37 1.802e-37 -36.745 -36.744 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -135.351 -135.351 0.001 (0) [14C](4) 3.725e-16 H[14C]O3- 3.009e-16 2.753e-16 -15.522 -15.560 -0.039 (0) [14C]O2 6.262e-17 6.272e-17 -16.203 -16.203 0.001 (0) @@ -9606,23 +9521,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.015 -66.014 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.016 -69.015 0.001 (0) +[18O](0) 1.947e-17 + O[18O] 1.943e-17 1.947e-17 -16.711 -16.711 0.001 (0) + [18O]2 1.939e-20 1.942e-20 -19.712 -19.712 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -22.64 -25.50 -2.86 [13C]H4 + [13C]H4(g) -121.24 -124.10 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.10 -21.60 -1.50 [14C][18O]2 - [14C]H4(g) -33.88 -36.74 -2.86 [14C]H4 + [14C]H4(g) -132.49 -135.35 -2.86 [14C]H4 [14C]O2(g) -14.73 -16.20 -1.47 [14C]O2 [14C]O[18O](g) -17.12 -18.90 -1.79 [14C]O[18O] - [18O]2(g) -66.72 -69.01 -2.29 [18O]2 + [18O]2(g) -17.42 -19.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9636,14 +9551,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -20.68 -23.54 -2.86 CH4 + CH4(g) -119.29 -122.15 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.23 -14.38 -3.15 H2 + H2(g) -35.89 -39.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.72 -63.61 -2.89 O2 - O[18O](g) -63.42 -66.31 -2.89 O[18O] + O2(g) -11.42 -14.31 -2.89 O2 + O[18O](g) -14.12 -17.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9752,14 +9667,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6539e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6809e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.7748e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.5487e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -9777,16 +9692,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.748 Adjusted to redox equilibrium + pe = -1.495 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 100 + Iterations = 64 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -9798,8 +9713,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.946e-21 - CH4 2.946e-21 2.951e-21 -20.531 -20.530 0.001 (0) +C(-4) 2.816e-23 + CH4 2.816e-23 2.821e-23 -22.550 -22.550 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -9828,13 +9743,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.090e-08 6.100e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.678e-14 - H2 2.339e-14 2.343e-14 -13.631 -13.630 0.001 (0) +H(0) 1.463e-14 + H2 7.314e-15 7.326e-15 -14.136 -14.135 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.122 -65.121 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.521 -67.520 0.001 (0) -[13C](-4) 3.262e-23 - [13C]H4 3.262e-23 3.267e-23 -22.487 -22.486 0.001 (0) + O2 0.000e+00 0.000e+00 -64.112 -64.111 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.511 -66.510 0.001 (0) +[13C](-4) 3.118e-25 + [13C]H4 3.118e-25 3.123e-25 -24.506 -24.505 0.001 (0) [13C](4) 6.513e-05 H[13C]O3- 5.253e-05 4.806e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -9853,8 +9768,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.706e-34 - [14C]H4 1.706e-34 1.709e-34 -33.768 -33.767 0.001 (0) +[14C](-4) 1.631e-36 + [14C]H4 1.631e-36 1.634e-36 -35.787 -35.787 0.001 (0) [14C](4) 3.432e-16 H[14C]O3- 2.772e-16 2.536e-16 -15.557 -15.596 -0.039 (0) [14C]O2 5.768e-17 5.778e-17 -16.239 -16.238 0.001 (0) @@ -9883,22 +9798,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.521 -67.520 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.522 -70.521 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.511 -66.510 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.512 -69.512 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.63 -22.49 -2.86 [13C]H4 + [13C]H4(g) -21.65 -24.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.13 -21.64 -1.50 [14C][18O]2 - [14C]H4(g) -30.91 -33.77 -2.86 [14C]H4 + [14C]H4(g) -32.93 -35.79 -2.86 [14C]H4 [14C]O2(g) -14.77 -16.24 -1.47 [14C]O2 [14C]O[18O](g) -17.15 -18.94 -1.79 [14C]O[18O] - [18O]2(g) -68.23 -70.52 -2.29 [18O]2 + [18O]2(g) -67.22 -69.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -9912,14 +9827,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.67 -20.53 -2.86 CH4 + CH4(g) -19.69 -22.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.48 -13.63 -3.15 H2 + H2(g) -10.99 -14.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.23 -65.12 -2.89 O2 - O[18O](g) -64.93 -67.82 -2.89 O[18O] + O2(g) -61.22 -64.11 -2.89 O2 + O[18O](g) -63.92 -66.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9943,12 +9858,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 42. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10010,6 +9919,7 @@ Calcite 5.00e-04 R(18O) H2O(l) 1.99519e-03 -4.9927 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil + R(18O) O2(aq) 1.99519e-03 -4.9927 permil R(13C) CO2(aq) 1.10740e-02 -9.4994 permil R(14C) CO2(aq) 5.33650e-14 4.5383 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil @@ -10019,8 +9929,6 @@ Calcite 5.00e-04 R(18O) CO3-2 1.99519e-03 -4.9927 permil R(13C) CO3-2 1.11543e-02 -2.316 permil R(14C) CO3-2 5.41419e-14 4.6043 pmc - R(13C) CH4(aq) 1.10740e-02 -9.4994 permil - R(14C) CH4(aq) 5.33650e-14 4.5383 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11925e-02 1.0967 permil R(14C) Calcite 5.45129e-14 4.6359 pmc @@ -10033,15 +9941,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 +Alpha 18O O2(aq)/H2O(l) 1 -2.2441e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6174e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.714e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3545e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.5495e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10059,16 +9966,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.651 Adjusted to redox equilibrium + pe = 10.608 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 90 (191 overall) + Iterations = 97 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10080,8 +9987,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.946e-22 - CH4 4.946e-22 4.954e-22 -21.306 -21.305 0.001 (0) +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -119.376 -119.375 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -10110,13 +10017,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.995e-14 - H2 1.497e-14 1.500e-14 -13.825 -13.824 0.001 (0) -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.735 -64.734 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.133 -67.133 0.001 (0) -[13C](-4) 5.477e-24 - [13C]H4 5.477e-24 5.486e-24 -23.261 -23.261 0.001 (0) +H(0) 9.096e-39 + H2 4.548e-39 4.556e-39 -38.342 -38.341 0.001 (0) +O(0) 4.011e-16 + O2 1.997e-16 2.001e-16 -15.700 -15.699 0.001 (0) + O[18O] 7.970e-19 7.983e-19 -18.099 -18.098 0.001 (0) +[13C](-4) 0.000e+00 + [13C]H4 0.000e+00 0.000e+00 -121.331 -121.331 0.001 (0) [13C](4) 6.514e-05 H[13C]O3- 5.254e-05 4.807e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.958 -4.957 0.001 (0) @@ -10135,8 +10042,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.640e-35 - [14C]H4 2.640e-35 2.644e-35 -34.578 -34.578 0.001 (0) +[14C](-4) 0.000e+00 + [14C]H4 0.000e+00 0.000e+00 -132.648 -132.648 0.001 (0) [14C](4) 3.162e-16 H[14C]O3- 2.554e-16 2.336e-16 -15.593 -15.631 -0.039 (0) [14C]O2 5.314e-17 5.323e-17 -16.275 -16.274 0.001 (0) @@ -10164,23 +10071,23 @@ O(0) 0.000e+00 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.133 -67.133 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.135 -70.134 0.001 (0) +[18O](0) 7.986e-19 + O[18O] 7.970e-19 7.983e-19 -18.099 -18.098 0.001 (0) + [18O]2 7.951e-22 7.964e-22 -21.100 -21.099 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.40 -23.26 -2.86 [13C]H4 + [13C]H4(g) -118.47 -121.33 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.17 -21.67 -1.50 [14C][18O]2 - [14C]H4(g) -31.72 -34.58 -2.86 [14C]H4 + [14C]H4(g) -129.79 -132.65 -2.86 [14C]H4 [14C]O2(g) -14.81 -16.27 -1.47 [14C]O2 [14C]O[18O](g) -17.19 -18.97 -1.79 [14C]O[18O] - [18O]2(g) -67.84 -70.13 -2.29 [18O]2 + [18O]2(g) -18.81 -21.10 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10194,14 +10101,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.45 -21.31 -2.86 CH4 + CH4(g) -116.51 -119.37 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.67 -13.82 -3.15 H2 + H2(g) -35.19 -38.34 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.84 -64.73 -2.89 O2 - O[18O](g) -64.54 -67.43 -2.89 O[18O] + O2(g) -12.81 -15.70 -2.89 O2 + O[18O](g) -15.51 -18.40 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10310,14 +10217,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6641e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6774e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2323e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10335,16 +10242,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.804 Adjusted to redox equilibrium + pe = -1.736 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.395e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 54 + Iterations = 78 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10356,8 +10263,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.270e-21 - CH4 8.270e-21 8.283e-21 -20.083 -20.082 0.001 (0) +C(-4) 2.361e-21 + CH4 2.361e-21 2.365e-21 -20.627 -20.626 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -10386,13 +10293,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.091e-08 6.101e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.055e-14 - H2 3.028e-14 3.033e-14 -13.519 -13.518 0.001 (0) +H(0) 4.426e-14 + H2 2.213e-14 2.217e-14 -13.655 -13.654 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.346 -65.345 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.745 -67.744 0.001 (0) -[13C](-4) 9.158e-23 - [13C]H4 9.158e-23 9.174e-23 -22.038 -22.037 0.001 (0) + O2 0.000e+00 0.000e+00 -65.074 -65.073 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.473 -67.472 0.001 (0) +[13C](-4) 2.615e-23 + [13C]H4 2.615e-23 2.619e-23 -22.583 -22.582 0.001 (0) [13C](4) 6.514e-05 H[13C]O3- 5.254e-05 4.807e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -10411,8 +10318,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.065e-34 - [14C]H4 4.065e-34 4.072e-34 -33.391 -33.390 0.001 (0) +[14C](-4) 1.161e-34 + [14C]H4 1.161e-34 1.163e-34 -33.935 -33.935 0.001 (0) [14C](4) 2.913e-16 H[14C]O3- 2.353e-16 2.152e-16 -15.628 -15.667 -0.039 (0) [14C]O2 4.895e-17 4.904e-17 -16.310 -16.309 0.001 (0) @@ -10441,22 +10348,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.745 -67.744 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.746 -70.745 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.473 -67.472 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.474 -70.473 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.18 -22.04 -2.86 [13C]H4 + [13C]H4(g) -19.72 -22.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.21 -21.71 -1.50 [14C][18O]2 - [14C]H4(g) -30.53 -33.39 -2.86 [14C]H4 + [14C]H4(g) -31.07 -33.93 -2.86 [14C]H4 [14C]O2(g) -14.84 -16.31 -1.47 [14C]O2 [14C]O[18O](g) -17.22 -19.01 -1.79 [14C]O[18O] - [18O]2(g) -68.46 -70.75 -2.29 [18O]2 + [18O]2(g) -68.18 -70.47 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -10470,14 +10377,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.22 -20.08 -2.86 CH4 + CH4(g) -17.77 -20.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.37 -13.52 -3.15 H2 + H2(g) -10.50 -13.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.45 -65.35 -2.89 O2 - O[18O](g) -65.15 -68.05 -2.89 O[18O] + O2(g) -62.18 -65.07 -2.89 O2 + O[18O](g) -64.88 -67.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10586,14 +10493,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.66e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7483e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.3267e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10618,9 +10525,9 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 + Iterations = 123 (224 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10632,8 +10539,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.647e-22 - CH4 9.647e-22 9.663e-22 -21.016 -21.015 0.001 (0) +C(-4) 9.563e-22 + CH4 9.563e-22 9.579e-22 -21.019 -21.019 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -10662,13 +10569,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.539e-14 - H2 1.769e-14 1.772e-14 -13.752 -13.751 0.001 (0) +H(0) 3.531e-14 + H2 1.766e-14 1.768e-14 -13.753 -13.752 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.880 -64.879 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.279 -67.278 0.001 (0) -[13C](-4) 1.069e-23 - [13C]H4 1.069e-23 1.070e-23 -22.971 -22.971 0.001 (0) + O2 0.000e+00 0.000e+00 -64.878 -64.877 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.277 -67.276 0.001 (0) +[13C](-4) 1.059e-23 + [13C]H4 1.059e-23 1.061e-23 -22.975 -22.974 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.807e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -10687,8 +10594,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.870e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 4.369e-35 - [14C]H4 4.369e-35 4.376e-35 -34.360 -34.359 0.001 (0) +[14C](-4) 4.331e-35 + [14C]H4 4.331e-35 4.338e-35 -34.363 -34.363 0.001 (0) [14C](4) 2.683e-16 H[14C]O3- 2.167e-16 1.983e-16 -15.664 -15.703 -0.039 (0) [14C]O2 4.510e-17 4.517e-17 -16.346 -16.345 0.001 (0) @@ -10717,8 +10624,8 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.279 -67.278 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.280 -70.279 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.277 -67.276 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.278 -70.277 0.001 (0) ------------------------------Saturation indices------------------------------- @@ -10746,14 +10653,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.15 -21.01 -2.86 CH4 + CH4(g) -18.16 -21.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -10.60 -13.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.99 -64.88 -2.89 O2 - O[18O](g) -64.69 -67.58 -2.89 O[18O] + O2(g) -61.98 -64.88 -2.89 O2 + O[18O](g) -64.68 -67.58 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10777,12 +10684,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 45. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -10868,14 +10769,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5635e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.722e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.6613e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.7319e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -10893,16 +10794,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.736 Adjusted to redox equilibrium + pe = -1.814 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 74 (175 overall) + Iterations = 66 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -10914,8 +10815,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.387e-21 - CH4 2.387e-21 2.391e-21 -20.622 -20.621 0.001 (0) +C(-4) 9.998e-21 + CH4 9.998e-21 1.001e-20 -20.000 -19.999 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -10944,13 +10845,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.438e-14 - H2 2.219e-14 2.223e-14 -13.654 -13.653 0.001 (0) +H(0) 6.350e-14 + H2 3.175e-14 3.180e-14 -13.498 -13.498 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.076 -65.076 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.475 -67.475 0.001 (0) -[13C](-4) 2.644e-23 - [13C]H4 2.644e-23 2.648e-23 -22.578 -22.577 0.001 (0) + O2 0.000e+00 0.000e+00 -65.387 -65.387 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.786 -67.786 0.001 (0) +[13C](-4) 1.107e-22 + [13C]H4 1.107e-22 1.109e-22 -21.956 -21.955 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -10969,8 +10870,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 9.959e-35 - [14C]H4 9.959e-35 9.975e-35 -34.002 -34.001 0.001 (0) +[14C](-4) 4.171e-34 + [14C]H4 4.171e-34 4.178e-34 -33.380 -33.379 0.001 (0) [14C](4) 2.472e-16 H[14C]O3- 1.997e-16 1.827e-16 -15.700 -15.738 -0.039 (0) [14C]O2 4.155e-17 4.161e-17 -16.381 -16.381 0.001 (0) @@ -10999,22 +10900,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.475 -67.475 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.476 -70.476 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.786 -67.786 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.787 -70.787 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.72 -22.58 -2.86 [13C]H4 + [13C]H4(g) -19.09 -21.95 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.28 -21.78 -1.50 [14C][18O]2 - [14C]H4(g) -31.14 -34.00 -2.86 [14C]H4 + [14C]H4(g) -30.52 -33.38 -2.86 [14C]H4 [14C]O2(g) -14.91 -16.38 -1.47 [14C]O2 [14C]O[18O](g) -17.29 -19.08 -1.79 [14C]O[18O] - [18O]2(g) -68.19 -70.48 -2.29 [18O]2 + [18O]2(g) -68.50 -70.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11028,14 +10929,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.76 -20.62 -2.86 CH4 + CH4(g) -17.14 -20.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.50 -13.65 -3.15 H2 + H2(g) -10.35 -13.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.18 -65.08 -2.89 O2 - O[18O](g) -64.88 -67.78 -2.89 O[18O] + O2(g) -62.49 -65.39 -2.89 O2 + O[18O](g) -65.19 -68.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11059,12 +10960,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 46. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11150,14 +11045,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7528e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7052e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.176e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.5503e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11175,14 +11070,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.663 Adjusted to redox equilibrium + pe = -1.906 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 141 (242 overall) Total H = 1.110126e+02 @@ -11196,8 +11091,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.150e-22 - CH4 6.150e-22 6.160e-22 -21.211 -21.210 0.001 (0) +C(-4) 5.495e-20 + CH4 5.495e-20 5.504e-20 -19.260 -19.259 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -11226,13 +11121,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.092e-08 6.102e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.162e-14 - H2 1.581e-14 1.584e-14 -13.801 -13.800 0.001 (0) +H(0) 9.722e-14 + H2 4.861e-14 4.869e-14 -13.313 -13.313 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.782 -64.781 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.181 -67.180 0.001 (0) -[13C](-4) 6.812e-24 - [13C]H4 6.812e-24 6.824e-24 -23.167 -23.166 0.001 (0) + O2 0.000e+00 0.000e+00 -65.757 -65.757 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.156 -68.156 0.001 (0) +[13C](-4) 6.087e-22 + [13C]H4 6.087e-22 6.097e-22 -21.216 -21.215 0.001 (0) [13C](4) 6.515e-05 H[13C]O3- 5.255e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -11251,8 +11146,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 2.364e-35 - [14C]H4 2.364e-35 2.368e-35 -34.626 -34.626 0.001 (0) +[14C](-4) 2.112e-33 + [14C]H4 2.112e-33 2.116e-33 -32.675 -32.675 0.001 (0) [14C](4) 2.277e-16 H[14C]O3- 1.839e-16 1.683e-16 -15.735 -15.774 -0.039 (0) [14C]O2 3.827e-17 3.834e-17 -16.417 -16.416 0.001 (0) @@ -11281,22 +11176,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.181 -67.180 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.182 -70.181 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.156 -68.156 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.157 -71.157 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.31 -23.17 -2.86 [13C]H4 + [13C]H4(g) -18.35 -21.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.31 -21.82 -1.50 [14C][18O]2 - [14C]H4(g) -31.77 -34.63 -2.86 [14C]H4 + [14C]H4(g) -29.81 -32.67 -2.86 [14C]H4 [14C]O2(g) -14.95 -16.42 -1.47 [14C]O2 [14C]O[18O](g) -17.33 -19.12 -1.79 [14C]O[18O] - [18O]2(g) -67.89 -70.18 -2.29 [18O]2 + [18O]2(g) -68.87 -71.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11310,14 +11205,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.35 -21.21 -2.86 CH4 + CH4(g) -16.40 -19.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.65 -13.80 -3.15 H2 + H2(g) -10.16 -13.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.89 -64.78 -2.89 O2 - O[18O](g) -64.59 -67.48 -2.89 O[18O] + O2(g) -62.86 -65.76 -2.89 O2 + O[18O](g) -65.56 -68.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11426,14 +11321,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6772e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.628e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11451,16 +11346,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.739 Adjusted to redox equilibrium + pe = -1.871 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 85 + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11472,8 +11367,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.532e-21 - CH4 2.532e-21 2.536e-21 -20.597 -20.596 0.001 (0) +C(-4) 2.858e-20 + CH4 2.858e-20 2.863e-20 -19.544 -19.543 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -11502,13 +11397,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.504e-14 - H2 2.252e-14 2.256e-14 -13.647 -13.647 0.001 (0) +H(0) 8.256e-14 + H2 4.128e-14 4.135e-14 -13.384 -13.384 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.089 -65.088 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.488 -67.487 0.001 (0) -[13C](-4) 2.805e-23 - [13C]H4 2.805e-23 2.810e-23 -22.552 -22.551 0.001 (0) + O2 0.000e+00 0.000e+00 -65.615 -65.615 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.014 -68.014 0.001 (0) +[13C](-4) 3.166e-22 + [13C]H4 3.166e-22 3.172e-22 -21.499 -21.499 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -11527,8 +11422,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 8.965e-35 - [14C]H4 8.965e-35 8.980e-35 -34.047 -34.047 0.001 (0) +[14C](-4) 1.012e-33 + [14C]H4 1.012e-33 1.014e-33 -32.995 -32.994 0.001 (0) [14C](4) 2.098e-16 H[14C]O3- 1.694e-16 1.550e-16 -15.771 -15.810 -0.039 (0) [14C]O2 3.526e-17 3.532e-17 -16.453 -16.452 0.001 (0) @@ -11557,22 +11452,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.488 -67.487 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.489 -70.488 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.014 -68.014 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.015 -71.015 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.69 -22.55 -2.86 [13C]H4 + [13C]H4(g) -18.64 -21.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.35 -21.85 -1.50 [14C][18O]2 - [14C]H4(g) -31.19 -34.05 -2.86 [14C]H4 + [14C]H4(g) -30.13 -32.99 -2.86 [14C]H4 [14C]O2(g) -14.98 -16.45 -1.47 [14C]O2 [14C]O[18O](g) -17.36 -19.15 -1.79 [14C]O[18O] - [18O]2(g) -68.20 -70.49 -2.29 [18O]2 + [18O]2(g) -68.72 -71.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11586,14 +11481,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.74 -20.60 -2.86 CH4 + CH4(g) -16.68 -19.54 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.50 -13.65 -3.15 H2 + H2(g) -10.23 -13.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.20 -65.09 -2.89 O2 - O[18O](g) -64.90 -67.79 -2.89 O[18O] + O2(g) -62.72 -65.61 -2.89 O2 + O[18O](g) -65.42 -68.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11702,14 +11597,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.719e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7163e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.5495e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -11727,16 +11622,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.898 Adjusted to redox equilibrium + pe = -1.946 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 62 + Iterations = 111 (212 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -11748,8 +11643,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.671e-20 - CH4 4.671e-20 4.679e-20 -19.331 -19.330 0.001 (0) +C(-4) 1.148e-19 + CH4 1.148e-19 1.149e-19 -18.940 -18.940 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -11778,13 +11673,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.335e-14 - H2 4.668e-14 4.675e-14 -13.331 -13.330 0.001 (0) +H(0) 1.169e-13 + H2 5.844e-14 5.853e-14 -13.233 -13.233 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.722 -65.721 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.121 -68.120 0.001 (0) -[13C](-4) 5.175e-22 - [13C]H4 5.175e-22 5.184e-22 -21.286 -21.285 0.001 (0) + O2 0.000e+00 0.000e+00 -65.917 -65.917 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.316 -68.316 0.001 (0) +[13C](-4) 1.271e-21 + [13C]H4 1.271e-21 1.273e-21 -20.896 -20.895 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.808e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -11803,8 +11698,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 1.524e-33 - [14C]H4 1.524e-33 1.526e-33 -32.817 -32.816 0.001 (0) +[14C](-4) 3.743e-33 + [14C]H4 3.743e-33 3.749e-33 -32.427 -32.426 0.001 (0) [14C](4) 1.932e-16 H[14C]O3- 1.561e-16 1.428e-16 -15.807 -15.845 -0.039 (0) [14C]O2 3.248e-17 3.253e-17 -16.488 -16.488 0.001 (0) @@ -11833,22 +11728,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.121 -68.120 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.122 -71.121 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.316 -68.316 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.317 -71.317 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.43 -21.29 -2.86 [13C]H4 + [13C]H4(g) -18.04 -20.90 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.38 -21.89 -1.50 [14C][18O]2 - [14C]H4(g) -29.96 -32.82 -2.86 [14C]H4 + [14C]H4(g) -29.57 -32.43 -2.86 [14C]H4 [14C]O2(g) -15.02 -16.49 -1.47 [14C]O2 [14C]O[18O](g) -17.40 -19.19 -1.79 [14C]O[18O] - [18O]2(g) -68.83 -71.12 -2.29 [18O]2 + [18O]2(g) -69.03 -71.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -11862,14 +11757,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.47 -19.33 -2.86 CH4 + CH4(g) -16.08 -18.94 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.18 -13.33 -3.15 H2 + H2(g) -10.08 -13.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.83 -65.72 -2.89 O2 - O[18O](g) -65.53 -68.42 -2.89 O[18O] + O2(g) -63.02 -65.92 -2.89 O2 + O[18O](g) -65.72 -68.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11893,12 +11788,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 49. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -11984,14 +11873,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7465e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6752e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.7431e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12009,16 +11898,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.856 Adjusted to redox equilibrium + pe = -1.891 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 120 (221 overall) + Iterations = 112 (213 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12030,8 +11919,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.172e-20 - CH4 2.172e-20 2.176e-20 -19.663 -19.662 0.001 (0) +C(-4) 4.148e-20 + CH4 4.148e-20 4.155e-20 -19.382 -19.381 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -12060,13 +11949,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.093e-08 6.103e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.709e-14 - H2 3.854e-14 3.861e-14 -13.414 -13.413 0.001 (0) +H(0) 9.062e-14 + H2 4.531e-14 4.538e-14 -13.344 -13.343 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.556 -65.555 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.955 -67.954 0.001 (0) -[13C](-4) 2.407e-22 - [13C]H4 2.407e-22 2.411e-22 -21.619 -21.618 0.001 (0) + O2 0.000e+00 0.000e+00 -65.696 -65.696 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.095 -68.095 0.001 (0) +[13C](-4) 4.596e-22 + [13C]H4 4.596e-22 4.603e-22 -21.338 -21.337 0.001 (0) [13C](4) 6.516e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -12085,8 +11974,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.528e-34 - [14C]H4 6.528e-34 6.538e-34 -33.185 -33.185 0.001 (0) +[14C](-4) 1.246e-33 + [14C]H4 1.246e-33 1.249e-33 -32.904 -32.904 0.001 (0) [14C](4) 1.780e-16 H[14C]O3- 1.438e-16 1.316e-16 -15.842 -15.881 -0.039 (0) [14C]O2 2.992e-17 2.997e-17 -16.524 -16.523 0.001 (0) @@ -12115,22 +12004,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.955 -67.954 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.956 -70.955 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.095 -68.095 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.096 -71.096 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.76 -21.62 -2.86 [13C]H4 + [13C]H4(g) -18.48 -21.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.42 -21.92 -1.50 [14C][18O]2 - [14C]H4(g) -30.32 -33.18 -2.86 [14C]H4 + [14C]H4(g) -30.04 -32.90 -2.86 [14C]H4 [14C]O2(g) -15.05 -16.52 -1.47 [14C]O2 [14C]O[18O](g) -17.44 -19.22 -1.79 [14C]O[18O] - [18O]2(g) -68.66 -70.96 -2.29 [18O]2 + [18O]2(g) -68.81 -71.10 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12144,14 +12033,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.80 -19.66 -2.86 CH4 + CH4(g) -16.52 -19.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.26 -13.41 -3.15 H2 + H2(g) -10.19 -13.34 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.66 -65.56 -2.89 O2 - O[18O](g) -65.36 -68.26 -2.89 O[18O] + O2(g) -62.80 -65.70 -2.89 O2 + O[18O](g) -65.50 -68.40 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12260,14 +12149,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7226e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8509e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12285,16 +12174,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.653 Adjusted to redox equilibrium + pe = -1.737 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 84 + Iterations = 88 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12306,8 +12195,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.161e-22 - CH4 5.161e-22 5.170e-22 -21.287 -21.287 0.001 (0) +C(-4) 2.405e-21 + CH4 2.405e-21 2.409e-21 -20.619 -20.618 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -12336,13 +12225,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.027e-14 - H2 1.513e-14 1.516e-14 -13.820 -13.819 0.001 (0) +H(0) 4.447e-14 + H2 2.223e-14 2.227e-14 -13.653 -13.652 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.744 -64.743 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.143 -67.142 0.001 (0) -[13C](-4) 5.718e-24 - [13C]H4 5.718e-24 5.728e-24 -23.243 -23.242 0.001 (0) + O2 0.000e+00 0.000e+00 -65.078 -65.077 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.477 -67.476 0.001 (0) +[13C](-4) 2.665e-23 + [13C]H4 2.665e-23 2.669e-23 -22.574 -22.574 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.256e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -12361,8 +12250,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.092e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.429e-35 - [14C]H4 1.429e-35 1.431e-35 -34.845 -34.844 0.001 (0) +[14C](-4) 6.658e-35 + [14C]H4 6.658e-35 6.669e-35 -34.177 -34.176 0.001 (0) [14C](4) 1.640e-16 H[14C]O3- 1.325e-16 1.212e-16 -15.878 -15.917 -0.039 (0) [14C]O2 2.757e-17 2.761e-17 -16.560 -16.559 0.001 (0) @@ -12391,22 +12280,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.143 -67.142 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.144 -70.143 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.477 -67.476 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.478 -70.477 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.38 -23.24 -2.86 [13C]H4 + [13C]H4(g) -19.71 -22.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.46 -21.96 -1.50 [14C][18O]2 - [14C]H4(g) -31.98 -34.84 -2.86 [14C]H4 + [14C]H4(g) -31.32 -34.18 -2.86 [14C]H4 [14C]O2(g) -15.09 -16.56 -1.47 [14C]O2 [14C]O[18O](g) -17.47 -19.26 -1.79 [14C]O[18O] - [18O]2(g) -67.85 -70.14 -2.29 [18O]2 + [18O]2(g) -68.19 -70.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12420,14 +12309,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.43 -21.29 -2.86 CH4 + CH4(g) -17.76 -20.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.67 -13.82 -3.15 H2 + H2(g) -10.50 -13.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.85 -64.74 -2.89 O2 - O[18O](g) -64.55 -67.44 -2.89 O[18O] + O2(g) -62.18 -65.08 -2.89 O2 + O[18O](g) -64.88 -67.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12451,12 +12340,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 51. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -12542,14 +12425,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7342e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6541e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.954e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.9984e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12567,16 +12450,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.729 Adjusted to redox equilibrium + pe = -1.840 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 5.148e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 130 (231 overall) + Iterations = 96 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12588,8 +12471,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.072e-21 - CH4 2.072e-21 2.075e-21 -20.684 -20.683 0.001 (0) +C(-4) 1.624e-20 + CH4 1.624e-20 1.627e-20 -19.789 -19.789 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -12618,13 +12501,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.284e-14 - H2 2.142e-14 2.146e-14 -13.669 -13.668 0.001 (0) +H(0) 7.168e-14 + H2 3.584e-14 3.590e-14 -13.446 -13.445 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.046 -65.045 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.445 -67.444 0.001 (0) -[13C](-4) 2.296e-23 - [13C]H4 2.296e-23 2.299e-23 -22.639 -22.638 0.001 (0) + O2 0.000e+00 0.000e+00 -65.493 -65.492 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.892 -67.891 0.001 (0) +[13C](-4) 1.799e-22 + [13C]H4 1.799e-22 1.802e-22 -21.745 -21.744 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -12643,8 +12526,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.284e-35 - [14C]H4 5.284e-35 5.293e-35 -34.277 -34.276 0.001 (0) +[14C](-4) 4.141e-34 + [14C]H4 4.141e-34 4.148e-34 -33.383 -33.382 0.001 (0) [14C](4) 1.511e-16 H[14C]O3- 1.220e-16 1.117e-16 -15.913 -15.952 -0.039 (0) [14C]O2 2.539e-17 2.544e-17 -16.595 -16.595 0.001 (0) @@ -12673,22 +12556,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.445 -67.444 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.446 -70.445 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.892 -67.891 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.893 -70.892 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -19.78 -22.64 -2.86 [13C]H4 + [13C]H4(g) -18.88 -21.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.49 -21.99 -1.50 [14C][18O]2 - [14C]H4(g) -31.42 -34.28 -2.86 [14C]H4 + [14C]H4(g) -30.52 -33.38 -2.86 [14C]H4 [14C]O2(g) -15.13 -16.59 -1.47 [14C]O2 [14C]O[18O](g) -17.51 -19.29 -1.79 [14C]O[18O] - [18O]2(g) -68.15 -70.44 -2.29 [18O]2 + [18O]2(g) -68.60 -70.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12702,14 +12585,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -17.82 -20.68 -2.86 CH4 + CH4(g) -16.93 -19.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.52 -13.67 -3.15 H2 + H2(g) -10.29 -13.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.15 -65.04 -2.89 O2 - O[18O](g) -64.85 -67.74 -2.89 O[18O] + O2(g) -62.60 -65.49 -2.89 O2 + O[18O](g) -65.30 -68.19 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12733,12 +12616,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 52. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -12824,14 +12701,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7574e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6568e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.8866e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.4385e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -12849,16 +12726,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.658 Adjusted to redox equilibrium + pe = -1.803 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 69 (170 overall) + Iterations = 50 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -12870,8 +12747,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.618e-22 - CH4 5.618e-22 5.628e-22 -21.250 -21.250 0.001 (0) +C(-4) 8.170e-21 + CH4 8.170e-21 8.183e-21 -20.088 -20.087 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -12900,13 +12777,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.091e-14 - H2 1.546e-14 1.548e-14 -13.811 -13.810 0.001 (0) +H(0) 6.037e-14 + H2 3.018e-14 3.023e-14 -13.520 -13.520 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.762 -64.761 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) -[13C](-4) 6.225e-24 - [13C]H4 6.225e-24 6.235e-24 -23.206 -23.205 0.001 (0) + O2 0.000e+00 0.000e+00 -65.343 -65.343 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.742 -67.742 0.001 (0) +[13C](-4) 9.052e-23 + [13C]H4 9.052e-23 9.067e-23 -22.043 -22.043 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -12925,8 +12802,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.914e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.320e-35 - [14C]H4 1.320e-35 1.322e-35 -34.879 -34.879 0.001 (0) +[14C](-4) 1.919e-34 + [14C]H4 1.919e-34 1.922e-34 -33.717 -33.716 0.001 (0) [14C](4) 1.392e-16 H[14C]O3- 1.124e-16 1.029e-16 -15.949 -15.988 -0.039 (0) [14C]O2 2.339e-17 2.343e-17 -16.631 -16.630 0.001 (0) @@ -12955,22 +12832,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.161 -67.160 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.162 -70.161 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.742 -67.742 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.744 -70.743 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.35 -23.21 -2.86 [13C]H4 + [13C]H4(g) -19.18 -22.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.53 -22.03 -1.50 [14C][18O]2 - [14C]H4(g) -32.02 -34.88 -2.86 [14C]H4 + [14C]H4(g) -30.86 -33.72 -2.86 [14C]H4 [14C]O2(g) -15.16 -16.63 -1.47 [14C]O2 [14C]O[18O](g) -17.54 -19.33 -1.79 [14C]O[18O] - [18O]2(g) -67.87 -70.16 -2.29 [18O]2 + [18O]2(g) -68.45 -70.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -12984,14 +12861,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.39 -21.25 -2.86 CH4 + CH4(g) -17.23 -20.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.66 -13.81 -3.15 H2 + H2(g) -10.37 -13.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.87 -64.76 -2.89 O2 - O[18O](g) -64.57 -67.46 -2.89 O[18O] + O2(g) -62.45 -65.34 -2.89 O2 + O[18O](g) -65.15 -68.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13100,14 +12977,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5854e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6402e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.3291e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.2434e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13125,16 +13002,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.323 Adjusted to redox equilibrium + pe = -1.754 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 65 + Iterations = 113 (214 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13146,8 +13023,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.189e-24 - CH4 1.189e-24 1.191e-24 -23.925 -23.924 0.001 (0) +C(-4) 3.288e-21 + CH4 3.288e-21 3.294e-21 -20.483 -20.482 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -13176,13 +13053,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.094e-08 6.104e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.630e-15 - H2 3.315e-15 3.321e-15 -14.480 -14.479 0.001 (0) +H(0) 4.809e-14 + H2 2.404e-14 2.408e-14 -13.619 -13.618 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.425 -63.424 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -65.824 -65.823 0.001 (0) -[13C](-4) 1.317e-26 - [13C]H4 1.317e-26 1.319e-26 -25.880 -25.880 0.001 (0) + O2 0.000e+00 0.000e+00 -65.146 -65.145 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.545 -67.544 0.001 (0) +[13C](-4) 3.644e-23 + [13C]H4 3.644e-23 3.650e-23 -22.438 -22.438 0.001 (0) [13C](4) 6.517e-05 H[13C]O3- 5.257e-05 4.809e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -13201,8 +13078,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.572e-38 - [14C]H4 2.572e-38 2.577e-38 -37.590 -37.589 0.001 (0) +[14C](-4) 7.117e-35 + [14C]H4 7.117e-35 7.128e-35 -34.148 -34.147 0.001 (0) [14C](4) 1.282e-16 H[14C]O3- 1.036e-16 9.475e-17 -15.985 -16.023 -0.039 (0) [14C]O2 2.155e-17 2.159e-17 -16.667 -16.666 0.001 (0) @@ -13231,22 +13108,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -65.824 -65.823 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -68.825 -68.824 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.545 -67.544 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.546 -70.545 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -23.02 -25.88 -2.86 [13C]H4 + [13C]H4(g) -19.58 -22.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.56 -22.07 -1.50 [14C][18O]2 - [14C]H4(g) -34.73 -37.59 -2.86 [14C]H4 + [14C]H4(g) -31.29 -34.15 -2.86 [14C]H4 [14C]O2(g) -15.20 -16.67 -1.47 [14C]O2 [14C]O[18O](g) -17.58 -19.37 -1.79 [14C]O[18O] - [18O]2(g) -66.53 -68.82 -2.29 [18O]2 + [18O]2(g) -68.25 -70.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13260,14 +13137,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -21.06 -23.92 -2.86 CH4 + CH4(g) -17.62 -20.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.33 -14.48 -3.15 H2 + H2(g) -10.47 -13.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -60.53 -63.42 -2.89 O2 - O[18O](g) -63.23 -66.12 -2.89 O[18O] + O2(g) -62.25 -65.15 -2.89 O2 + O[18O](g) -64.95 -67.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13291,12 +13168,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 54. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13382,14 +13253,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.57e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7587e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13407,16 +13278,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.682 Adjusted to redox equilibrium + pe = -1.768 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 57 (158 overall) + Iterations = 80 (181 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13428,8 +13299,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.730e-22 - CH4 8.730e-22 8.745e-22 -21.059 -21.058 0.001 (0) +C(-4) 4.280e-21 + CH4 4.280e-21 4.287e-21 -20.369 -20.368 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -13458,13 +13329,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.452e-14 - H2 1.726e-14 1.729e-14 -13.763 -13.762 0.001 (0) +H(0) 5.136e-14 + H2 2.568e-14 2.572e-14 -13.590 -13.590 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.858 -64.857 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.257 -67.256 0.001 (0) -[13C](-4) 9.674e-24 - [13C]H4 9.674e-24 9.690e-24 -23.014 -23.014 0.001 (0) + O2 0.000e+00 0.000e+00 -65.203 -65.202 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.602 -67.601 0.001 (0) +[13C](-4) 4.742e-23 + [13C]H4 4.742e-23 4.750e-23 -22.324 -22.323 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -13483,8 +13354,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.741e-35 - [14C]H4 1.741e-35 1.743e-35 -34.759 -34.759 0.001 (0) +[14C](-4) 8.533e-35 + [14C]H4 8.533e-35 8.547e-35 -34.069 -34.068 0.001 (0) [14C](4) 1.181e-16 H[14C]O3- 9.541e-17 8.729e-17 -16.020 -16.059 -0.039 (0) [14C]O2 1.985e-17 1.989e-17 -16.702 -16.701 0.001 (0) @@ -13513,22 +13384,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.257 -67.256 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.258 -70.257 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.602 -67.601 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.603 -70.602 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.15 -23.01 -2.86 [13C]H4 + [13C]H4(g) -19.46 -22.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.60 -22.10 -1.50 [14C][18O]2 - [14C]H4(g) -31.90 -34.76 -2.86 [14C]H4 + [14C]H4(g) -31.21 -34.07 -2.86 [14C]H4 [14C]O2(g) -15.23 -16.70 -1.47 [14C]O2 [14C]O[18O](g) -17.61 -19.40 -1.79 [14C]O[18O] - [18O]2(g) -67.97 -70.26 -2.29 [18O]2 + [18O]2(g) -68.31 -70.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13542,14 +13413,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.20 -21.06 -2.86 CH4 + CH4(g) -17.51 -20.37 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.61 -13.76 -3.15 H2 + H2(g) -10.44 -13.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.96 -64.86 -2.89 O2 - O[18O](g) -64.66 -67.56 -2.89 O[18O] + O2(g) -62.31 -65.20 -2.89 O2 + O[18O](g) -65.01 -67.90 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13573,12 +13444,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 55. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13664,14 +13529,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6622e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6491e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13689,16 +13554,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.671 Adjusted to redox equilibrium + pe = -1.858 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 90 (191 overall) + Iterations = 157 (258 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13710,8 +13575,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.222e-22 - CH4 7.222e-22 7.234e-22 -21.141 -21.141 0.001 (0) +C(-4) 2.232e-20 + CH4 2.232e-20 2.235e-20 -19.651 -19.651 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -13740,13 +13605,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.292e-14 - H2 1.646e-14 1.649e-14 -13.784 -13.783 0.001 (0) +H(0) 7.761e-14 + H2 3.881e-14 3.887e-14 -13.411 -13.410 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.817 -64.816 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.216 -67.215 0.001 (0) -[13C](-4) 8.003e-24 - [13C]H4 8.003e-24 8.016e-24 -23.097 -23.096 0.001 (0) + O2 0.000e+00 0.000e+00 -65.562 -65.561 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.961 -67.960 0.001 (0) +[13C](-4) 2.473e-22 + [13C]H4 2.473e-22 2.477e-22 -21.607 -21.606 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -13765,8 +13630,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.326e-35 - [14C]H4 1.326e-35 1.329e-35 -34.877 -34.877 0.001 (0) +[14C](-4) 4.099e-34 + [14C]H4 4.099e-34 4.106e-34 -33.387 -33.387 0.001 (0) [14C](4) 1.088e-16 H[14C]O3- 8.790e-17 8.041e-17 -16.056 -16.095 -0.039 (0) [14C]O2 1.829e-17 1.832e-17 -16.738 -16.737 0.001 (0) @@ -13795,22 +13660,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.216 -67.215 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.217 -70.216 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.961 -67.960 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.962 -70.961 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -20.24 -23.10 -2.86 [13C]H4 + [13C]H4(g) -18.75 -21.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.63 -22.14 -1.50 [14C][18O]2 - [14C]H4(g) -32.02 -34.88 -2.86 [14C]H4 + [14C]H4(g) -30.53 -33.39 -2.86 [14C]H4 [14C]O2(g) -15.27 -16.74 -1.47 [14C]O2 [14C]O[18O](g) -17.65 -19.44 -1.79 [14C]O[18O] - [18O]2(g) -67.93 -70.22 -2.29 [18O]2 + [18O]2(g) -68.67 -70.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -13824,14 +13689,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -18.28 -21.14 -2.86 CH4 + CH4(g) -16.79 -19.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.63 -13.78 -3.15 H2 + H2(g) -10.26 -13.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.92 -64.82 -2.89 O2 - O[18O](g) -64.62 -67.52 -2.89 O[18O] + O2(g) -62.67 -65.56 -2.89 O2 + O[18O](g) -65.37 -68.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13855,12 +13720,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 56. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -13946,14 +13805,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7669e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6189e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.3275e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -13971,16 +13830,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.881 Adjusted to redox equilibrium + pe = -1.919 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 75 (176 overall) + Iterations = 103 (204 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -13992,8 +13851,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.469e-20 - CH4 3.469e-20 3.475e-20 -19.460 -19.459 0.001 (0) +C(-4) 6.933e-20 + CH4 6.933e-20 6.944e-20 -19.159 -19.158 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -14022,13 +13881,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.666e-14 - H2 4.333e-14 4.340e-14 -13.363 -13.362 0.001 (0) +H(0) 1.030e-13 + H2 5.152e-14 5.160e-14 -13.288 -13.287 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.657 -65.657 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.056 -68.056 0.001 (0) -[13C](-4) 3.844e-22 - [13C]H4 3.844e-22 3.851e-22 -21.415 -21.414 0.001 (0) + O2 0.000e+00 0.000e+00 -65.808 -65.807 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.207 -68.206 0.001 (0) +[13C](-4) 7.683e-22 + [13C]H4 7.683e-22 7.695e-22 -21.114 -21.114 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.257e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -14047,8 +13906,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.870e-34 - [14C]H4 5.870e-34 5.880e-34 -33.231 -33.231 0.001 (0) +[14C](-4) 1.173e-33 + [14C]H4 1.173e-33 1.175e-33 -32.931 -32.930 0.001 (0) [14C](4) 1.002e-16 H[14C]O3- 8.097e-17 7.408e-17 -16.092 -16.130 -0.039 (0) [14C]O2 1.685e-17 1.688e-17 -16.773 -16.773 0.001 (0) @@ -14077,22 +13936,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.056 -68.056 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.058 -71.057 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.207 -68.206 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.208 -71.207 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.55 -21.41 -2.86 [13C]H4 + [13C]H4(g) -18.25 -21.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.67 -22.17 -1.50 [14C][18O]2 - [14C]H4(g) -30.37 -33.23 -2.86 [14C]H4 + [14C]H4(g) -30.07 -32.93 -2.86 [14C]H4 [14C]O2(g) -15.30 -16.77 -1.47 [14C]O2 [14C]O[18O](g) -17.69 -19.47 -1.79 [14C]O[18O] - [18O]2(g) -68.77 -71.06 -2.29 [18O]2 + [18O]2(g) -68.92 -71.21 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14106,14 +13965,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.60 -19.46 -2.86 CH4 + CH4(g) -16.30 -19.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.21 -13.36 -3.15 H2 + H2(g) -10.14 -13.29 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.76 -65.66 -2.89 O2 - O[18O](g) -65.46 -68.36 -2.89 O[18O] + O2(g) -62.91 -65.81 -2.89 O2 + O[18O](g) -65.61 -68.51 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14222,14 +14081,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5987e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6568e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.3275e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14247,16 +14106,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.862 Adjusted to redox equilibrium + pe = -1.982 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 52 + Iterations = 105 (206 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14268,8 +14127,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.404e-20 - CH4 2.404e-20 2.408e-20 -19.619 -19.618 0.001 (0) +C(-4) 2.223e-19 + CH4 2.223e-19 2.226e-19 -18.653 -18.652 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -14298,13 +14157,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.907e-14 - H2 3.953e-14 3.960e-14 -13.403 -13.402 0.001 (0) +H(0) 1.379e-13 + H2 6.894e-14 6.905e-14 -13.162 -13.161 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.578 -65.577 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -67.977 -67.976 0.001 (0) -[13C](-4) 2.664e-22 - [13C]H4 2.664e-22 2.668e-22 -21.575 -21.574 0.001 (0) + O2 0.000e+00 0.000e+00 -66.061 -66.060 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.460 -68.459 0.001 (0) +[13C](-4) 2.463e-21 + [13C]H4 2.463e-21 2.467e-21 -20.608 -20.608 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.103e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -14323,8 +14182,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.871e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.747e-34 - [14C]H4 3.747e-34 3.753e-34 -33.426 -33.426 0.001 (0) +[14C](-4) 3.465e-33 + [14C]H4 3.465e-33 3.470e-33 -32.460 -32.460 0.001 (0) [14C](4) 9.234e-17 H[14C]O3- 7.459e-17 6.824e-17 -16.127 -16.166 -0.039 (0) [14C]O2 1.552e-17 1.555e-17 -16.809 -16.808 0.001 (0) @@ -14353,22 +14212,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -67.977 -67.976 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -70.978 -70.977 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.460 -68.459 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.461 -71.460 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -18.71 -21.57 -2.86 [13C]H4 + [13C]H4(g) -17.75 -20.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.70 -22.21 -1.50 [14C][18O]2 - [14C]H4(g) -30.57 -33.43 -2.86 [14C]H4 + [14C]H4(g) -29.60 -32.46 -2.86 [14C]H4 [14C]O2(g) -15.34 -16.81 -1.47 [14C]O2 [14C]O[18O](g) -17.72 -19.51 -1.79 [14C]O[18O] - [18O]2(g) -68.69 -70.98 -2.29 [18O]2 + [18O]2(g) -69.17 -71.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14382,14 +14241,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -16.76 -19.62 -2.86 CH4 + CH4(g) -15.79 -18.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -10.25 -13.40 -3.15 H2 + H2(g) -10.01 -13.16 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -62.68 -65.58 -2.89 O2 - O[18O](g) -65.38 -68.28 -2.89 O[18O] + O2(g) -63.17 -66.06 -2.89 O2 + O[18O](g) -65.87 -68.76 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14413,12 +14272,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 58. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -14504,14 +14357,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5461e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6246e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1435e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.5479e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14529,16 +14382,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.995 Adjusted to redox equilibrium + pe = -2.109 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 57 (158 overall) + Iterations = 78 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14550,8 +14403,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.793e-19 - CH4 2.793e-19 2.798e-19 -18.554 -18.553 0.001 (0) +C(-4) 2.290e-18 + CH4 2.290e-18 2.294e-18 -17.640 -17.639 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -14580,13 +14433,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.460e-13 - H2 7.299e-14 7.311e-14 -13.137 -13.136 0.001 (0) +H(0) 2.470e-13 + H2 1.235e-13 1.237e-13 -12.908 -12.908 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.110 -66.110 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.509 -68.509 0.001 (0) -[13C](-4) 3.095e-21 - [13C]H4 3.095e-21 3.101e-21 -20.509 -20.509 0.001 (0) + O2 0.000e+00 0.000e+00 -66.567 -66.567 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.966 -68.966 0.001 (0) +[13C](-4) 2.538e-20 + [13C]H4 2.538e-20 2.542e-20 -19.596 -19.595 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.957 0.001 (0) @@ -14605,8 +14458,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.011e-33 - [14C]H4 4.011e-33 4.018e-33 -32.397 -32.396 0.001 (0) +[14C](-4) 3.288e-32 + [14C]H4 3.288e-32 3.294e-32 -31.483 -31.482 0.001 (0) [14C](4) 8.507e-17 H[14C]O3- 6.872e-17 6.287e-17 -16.163 -16.202 -0.039 (0) [14C]O2 1.430e-17 1.432e-17 -16.845 -16.844 0.001 (0) @@ -14635,22 +14488,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.509 -68.509 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.510 -71.510 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.966 -68.966 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.967 -71.967 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.65 -20.51 -2.86 [13C]H4 + [13C]H4(g) -16.73 -19.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.74 -22.24 -1.50 [14C][18O]2 - [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 + [14C]H4(g) -28.62 -31.48 -2.86 [14C]H4 [14C]O2(g) -15.38 -16.84 -1.47 [14C]O2 [14C]O[18O](g) -17.76 -19.54 -1.79 [14C]O[18O] - [18O]2(g) -69.22 -71.51 -2.29 [18O]2 + [18O]2(g) -69.68 -71.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14664,14 +14517,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.69 -18.55 -2.86 CH4 + CH4(g) -14.78 -17.64 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.99 -13.14 -3.15 H2 + H2(g) -9.76 -12.91 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.22 -66.11 -2.89 O2 - O[18O](g) -65.92 -68.81 -2.89 O[18O] + O2(g) -63.67 -66.57 -2.89 O2 + O[18O](g) -66.37 -69.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -14780,14 +14633,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6446e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7087e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2323e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -14805,16 +14658,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.042 Adjusted to redox equilibrium + pe = -2.146 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 64 + Iterations = 54 (155 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -14826,8 +14679,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.713e-19 - CH4 6.713e-19 6.724e-19 -18.173 -18.172 0.001 (0) +C(-4) 4.513e-18 + CH4 4.513e-18 4.521e-18 -17.346 -17.345 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -14856,13 +14709,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.818e-13 - H2 9.088e-14 9.103e-14 -13.042 -13.041 0.001 (0) +H(0) 2.927e-13 + H2 1.463e-13 1.466e-13 -12.835 -12.834 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.301 -66.300 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.700 -68.699 0.001 (0) -[13C](-4) 7.439e-21 - [13C]H4 7.439e-21 7.451e-21 -20.128 -20.128 0.001 (0) + O2 0.000e+00 0.000e+00 -66.715 -66.714 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.114 -69.113 0.001 (0) +[13C](-4) 5.002e-20 + [13C]H4 5.002e-20 5.010e-20 -19.301 -19.300 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -14881,8 +14734,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.880e-33 - [14C]H4 8.880e-33 8.894e-33 -32.052 -32.051 0.001 (0) +[14C](-4) 5.970e-32 + [14C]H4 5.970e-32 5.980e-32 -31.224 -31.223 0.001 (0) [14C](4) 7.837e-17 H[14C]O3- 6.330e-17 5.792e-17 -16.199 -16.237 -0.039 (0) [14C]O2 1.317e-17 1.319e-17 -16.880 -16.880 0.001 (0) @@ -14911,22 +14764,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.700 -68.699 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.701 -71.700 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.114 -69.113 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.115 -72.114 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.27 -20.13 -2.86 [13C]H4 + [13C]H4(g) -16.44 -19.30 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.78 -22.28 -1.50 [14C][18O]2 - [14C]H4(g) -29.19 -32.05 -2.86 [14C]H4 + [14C]H4(g) -28.36 -31.22 -2.86 [14C]H4 [14C]O2(g) -15.41 -16.88 -1.47 [14C]O2 [14C]O[18O](g) -17.79 -19.58 -1.79 [14C]O[18O] - [18O]2(g) -69.41 -71.70 -2.29 [18O]2 + [18O]2(g) -69.82 -72.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -14940,14 +14793,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.31 -18.17 -2.86 CH4 + CH4(g) -14.48 -17.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.89 -13.04 -3.15 H2 + H2(g) -9.68 -12.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.41 -66.30 -2.89 O2 - O[18O](g) -66.11 -69.00 -2.89 O[18O] + O2(g) -63.82 -66.71 -2.89 O2 + O[18O](g) -66.52 -69.41 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15056,14 +14909,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.565e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6678e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.2434e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3101e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15081,16 +14934,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.059 Adjusted to redox equilibrium + pe = -2.140 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 + Iterations = 67 (168 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15102,8 +14955,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.176e-19 - CH4 9.176e-19 9.191e-19 -18.037 -18.037 0.001 (0) +C(-4) 4.042e-18 + CH4 4.042e-18 4.049e-18 -17.393 -17.393 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -15132,13 +14985,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.965e-13 - H2 9.826e-14 9.843e-14 -13.008 -13.007 0.001 (0) +H(0) 2.847e-13 + H2 1.424e-13 1.426e-13 -12.847 -12.846 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.369 -66.368 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.768 -68.767 0.001 (0) -[13C](-4) 1.017e-20 - [13C]H4 1.017e-20 1.019e-20 -19.993 -19.992 0.001 (0) + O2 0.000e+00 0.000e+00 -66.691 -66.690 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.090 -69.089 0.001 (0) +[13C](-4) 4.480e-20 + [13C]H4 4.480e-20 4.487e-20 -19.349 -19.348 0.001 (0) [13C](4) 6.518e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -15157,8 +15010,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.118e-32 - [14C]H4 1.118e-32 1.120e-32 -31.952 -31.951 0.001 (0) +[14C](-4) 4.926e-32 + [14C]H4 4.926e-32 4.934e-32 -31.308 -31.307 0.001 (0) [14C](4) 7.219e-17 H[14C]O3- 5.832e-17 5.335e-17 -16.234 -16.273 -0.039 (0) [14C]O2 1.213e-17 1.215e-17 -16.916 -16.915 0.001 (0) @@ -15187,22 +15040,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.768 -68.767 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.769 -71.768 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.090 -69.089 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.091 -72.090 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.13 -19.99 -2.86 [13C]H4 + [13C]H4(g) -16.49 -19.35 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.81 -22.32 -1.50 [14C][18O]2 - [14C]H4(g) -29.09 -31.95 -2.86 [14C]H4 + [14C]H4(g) -28.45 -31.31 -2.86 [14C]H4 [14C]O2(g) -15.45 -16.92 -1.47 [14C]O2 [14C]O[18O](g) -17.83 -19.62 -1.79 [14C]O[18O] - [18O]2(g) -69.48 -71.77 -2.29 [18O]2 + [18O]2(g) -69.80 -72.09 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15216,14 +15069,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.18 -18.04 -2.86 CH4 + CH4(g) -14.53 -17.39 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.86 -13.01 -3.15 H2 + H2(g) -9.70 -12.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.48 -66.37 -2.89 O2 - O[18O](g) -66.18 -69.07 -2.89 O[18O] + O2(g) -63.80 -66.69 -2.89 O2 + O[18O](g) -66.50 -69.39 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15332,14 +15185,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5291e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4968e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15357,16 +15210,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.038 Adjusted to redox equilibrium + pe = -2.141 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 96 + Iterations = 72 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15378,8 +15231,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.172e-19 - CH4 6.172e-19 6.182e-19 -18.210 -18.209 0.001 (0) +C(-4) 4.148e-18 + CH4 4.148e-18 4.155e-18 -17.382 -17.381 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -15408,13 +15261,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.095e-08 6.105e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.780e-13 - H2 8.899e-14 8.914e-14 -13.051 -13.050 0.001 (0) +H(0) 2.866e-13 + H2 1.433e-13 1.435e-13 -12.844 -12.843 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.283 -66.282 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.682 -68.681 0.001 (0) -[13C](-4) 6.840e-21 - [13C]H4 6.840e-21 6.851e-21 -20.165 -20.164 0.001 (0) + O2 0.000e+00 0.000e+00 -66.696 -66.696 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.095 -69.095 0.001 (0) +[13C](-4) 4.597e-20 + [13C]H4 4.597e-20 4.605e-20 -19.338 -19.337 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -15433,8 +15286,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.929e-33 - [14C]H4 6.929e-33 6.940e-33 -32.159 -32.159 0.001 (0) +[14C](-4) 4.657e-32 + [14C]H4 4.657e-32 4.664e-32 -31.332 -31.331 0.001 (0) [14C](4) 6.651e-17 H[14C]O3- 5.372e-17 4.915e-17 -16.270 -16.308 -0.039 (0) [14C]O2 1.118e-17 1.120e-17 -16.952 -16.951 0.001 (0) @@ -15463,22 +15316,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.682 -68.681 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.683 -71.682 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.095 -69.095 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.096 -72.096 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.30 -20.16 -2.86 [13C]H4 + [13C]H4(g) -16.48 -19.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.85 -22.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.30 -32.16 -2.86 [14C]H4 + [14C]H4(g) -28.47 -31.33 -2.86 [14C]H4 [14C]O2(g) -15.48 -16.95 -1.47 [14C]O2 [14C]O[18O](g) -17.86 -19.65 -1.79 [14C]O[18O] - [18O]2(g) -69.39 -71.68 -2.29 [18O]2 + [18O]2(g) -69.81 -72.10 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15492,14 +15345,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.35 -18.21 -2.86 CH4 + CH4(g) -14.52 -17.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.90 -13.05 -3.15 H2 + H2(g) -9.69 -12.84 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.39 -66.28 -2.89 O2 - O[18O](g) -66.09 -68.98 -2.89 O[18O] + O2(g) -63.80 -66.70 -2.89 O2 + O[18O](g) -66.50 -69.40 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15523,12 +15376,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 62. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15614,14 +15461,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6459e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6159e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15639,16 +15486,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.004 Adjusted to redox equilibrium + pe = -2.121 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 (199 overall) + Iterations = 70 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15660,8 +15507,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.344e-19 - CH4 3.344e-19 3.349e-19 -18.476 -18.475 0.001 (0) +C(-4) 2.840e-18 + CH4 2.840e-18 2.845e-18 -17.547 -17.546 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -15690,13 +15537,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.527e-13 - H2 7.635e-14 7.647e-14 -13.117 -13.117 0.001 (0) +H(0) 2.607e-13 + H2 1.303e-13 1.305e-13 -12.885 -12.884 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.149 -66.149 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.548 -68.548 0.001 (0) -[13C](-4) 3.706e-21 - [13C]H4 3.706e-21 3.712e-21 -20.431 -20.430 0.001 (0) + O2 0.000e+00 0.000e+00 -66.614 -66.613 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.013 -69.012 0.001 (0) +[13C](-4) 3.147e-20 + [13C]H4 3.147e-20 3.153e-20 -19.502 -19.501 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -15715,8 +15562,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.458e-33 - [14C]H4 3.458e-33 3.464e-33 -32.461 -32.460 0.001 (0) +[14C](-4) 2.937e-32 + [14C]H4 2.937e-32 2.942e-32 -31.532 -31.531 0.001 (0) [14C](4) 6.127e-17 H[14C]O3- 4.949e-17 4.528e-17 -16.305 -16.344 -0.039 (0) [14C]O2 1.030e-17 1.032e-17 -16.987 -16.987 0.001 (0) @@ -15745,22 +15592,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.548 -68.548 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.550 -71.549 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.013 -69.012 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.014 -72.013 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.57 -20.43 -2.86 [13C]H4 + [13C]H4(g) -16.64 -19.50 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.88 -22.39 -1.50 [14C][18O]2 - [14C]H4(g) -29.60 -32.46 -2.86 [14C]H4 + [14C]H4(g) -28.67 -31.53 -2.86 [14C]H4 [14C]O2(g) -15.52 -16.99 -1.47 [14C]O2 [14C]O[18O](g) -17.90 -19.69 -1.79 [14C]O[18O] - [18O]2(g) -69.26 -71.55 -2.29 [18O]2 + [18O]2(g) -69.72 -72.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -15774,14 +15621,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.62 -18.48 -2.86 CH4 + CH4(g) -14.69 -17.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.97 -13.12 -3.15 H2 + H2(g) -9.73 -12.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.26 -66.15 -2.89 O2 - O[18O](g) -65.96 -68.85 -2.89 O[18O] + O2(g) -63.72 -66.61 -2.89 O2 + O[18O](g) -66.42 -69.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15805,12 +15652,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 63. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -15896,14 +15737,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5477e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6555e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.5543e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.3323e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -15921,16 +15762,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.051 Adjusted to redox equilibrium + pe = -2.137 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 118 (219 overall) + Iterations = 97 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -15942,8 +15783,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.807e-19 - CH4 7.807e-19 7.820e-19 -18.107 -18.107 0.001 (0) +C(-4) 3.867e-18 + CH4 3.867e-18 3.873e-18 -17.413 -17.412 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -15972,13 +15813,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.888e-13 - H2 9.438e-14 9.453e-14 -13.025 -13.024 0.001 (0) +H(0) 2.816e-13 + H2 1.408e-13 1.410e-13 -12.851 -12.851 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.334 -66.333 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.733 -68.732 0.001 (0) -[13C](-4) 8.653e-21 - [13C]H4 8.653e-21 8.667e-21 -20.063 -20.062 0.001 (0) + O2 0.000e+00 0.000e+00 -66.681 -66.680 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.080 -69.079 0.001 (0) +[13C](-4) 4.286e-20 + [13C]H4 4.286e-20 4.293e-20 -19.368 -19.367 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.810e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -15997,8 +15838,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.438e-33 - [14C]H4 7.438e-33 7.451e-33 -32.129 -32.128 0.001 (0) +[14C](-4) 3.684e-32 + [14C]H4 3.684e-32 3.690e-32 -31.434 -31.433 0.001 (0) [14C](4) 5.644e-17 H[14C]O3- 4.559e-17 4.171e-17 -16.341 -16.380 -0.039 (0) [14C]O2 9.487e-18 9.503e-18 -17.023 -17.022 0.001 (0) @@ -16027,22 +15868,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.733 -68.732 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.734 -71.733 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.080 -69.079 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.081 -72.080 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.20 -20.06 -2.86 [13C]H4 + [13C]H4(g) -16.51 -19.37 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.92 -22.42 -1.50 [14C][18O]2 - [14C]H4(g) -29.27 -32.13 -2.86 [14C]H4 + [14C]H4(g) -28.57 -31.43 -2.86 [14C]H4 [14C]O2(g) -15.55 -17.02 -1.47 [14C]O2 [14C]O[18O](g) -17.94 -19.72 -1.79 [14C]O[18O] - [18O]2(g) -69.44 -71.73 -2.29 [18O]2 + [18O]2(g) -69.79 -72.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16056,14 +15897,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.25 -18.11 -2.86 CH4 + CH4(g) -14.55 -17.41 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.87 -13.02 -3.15 H2 + H2(g) -9.70 -12.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.44 -66.33 -2.89 O2 - O[18O](g) -66.14 -69.03 -2.89 O[18O] + O2(g) -63.79 -66.68 -2.89 O2 + O[18O](g) -66.49 -69.38 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16172,14 +16013,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5606e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6031e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2323e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16197,16 +16038,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.145 Adjusted to redox equilibrium + pe = -2.188 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 89 + Iterations = 106 (207 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16218,8 +16059,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.479e-18 - CH4 4.479e-18 4.486e-18 -17.349 -17.348 0.001 (0) +C(-4) 9.879e-18 + CH4 9.879e-18 9.895e-18 -17.005 -17.005 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -16248,13 +16089,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.921e-13 - H2 1.461e-13 1.463e-13 -12.835 -12.835 0.001 (0) +H(0) 3.560e-13 + H2 1.780e-13 1.783e-13 -12.750 -12.749 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.713 -66.712 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.112 -69.111 0.001 (0) -[13C](-4) 4.964e-20 - [13C]H4 4.964e-20 4.972e-20 -19.304 -19.303 0.001 (0) + O2 0.000e+00 0.000e+00 -66.885 -66.884 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.284 -69.283 0.001 (0) +[13C](-4) 1.095e-19 + [13C]H4 1.095e-19 1.097e-19 -18.961 -18.960 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -16273,8 +16114,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.931e-32 - [14C]H4 3.931e-32 3.938e-32 -31.405 -31.405 0.001 (0) +[14C](-4) 8.671e-32 + [14C]H4 8.671e-32 8.685e-32 -31.062 -31.061 0.001 (0) [14C](4) 5.200e-17 H[14C]O3- 4.200e-17 3.843e-17 -16.377 -16.415 -0.039 (0) [14C]O2 8.740e-18 8.754e-18 -17.058 -17.058 0.001 (0) @@ -16303,22 +16144,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.112 -69.111 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.113 -72.112 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.284 -69.283 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.285 -72.284 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.44 -19.30 -2.86 [13C]H4 + [13C]H4(g) -16.10 -18.96 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.95 -22.46 -1.50 [14C][18O]2 - [14C]H4(g) -28.54 -31.40 -2.86 [14C]H4 + [14C]H4(g) -28.20 -31.06 -2.86 [14C]H4 [14C]O2(g) -15.59 -17.06 -1.47 [14C]O2 [14C]O[18O](g) -17.97 -19.76 -1.79 [14C]O[18O] - [18O]2(g) -69.82 -72.11 -2.29 [18O]2 + [18O]2(g) -69.99 -72.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16332,14 +16173,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.49 -17.35 -2.86 CH4 + CH4(g) -14.14 -17.00 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.68 -12.83 -3.15 H2 + H2(g) -9.60 -12.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.82 -66.71 -2.89 O2 - O[18O](g) -66.52 -69.41 -2.89 O[18O] + O2(g) -63.99 -66.88 -2.89 O2 + O[18O](g) -66.69 -69.58 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16363,12 +16204,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 65. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -16454,14 +16289,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7349e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7791e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.7764e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16479,16 +16314,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.029 Adjusted to redox equilibrium + pe = -2.134 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 178 (279 overall) + Iterations = 55 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16500,8 +16335,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.279e-19 - CH4 5.279e-19 5.287e-19 -18.277 -18.277 0.001 (0) +C(-4) 3.665e-18 + CH4 3.665e-18 3.671e-18 -17.436 -17.435 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -16530,13 +16365,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.712e-13 - H2 8.558e-14 8.572e-14 -13.068 -13.067 0.001 (0) +H(0) 2.778e-13 + H2 1.389e-13 1.391e-13 -12.857 -12.857 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.249 -66.248 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.648 -68.647 0.001 (0) -[13C](-4) 5.850e-21 - [13C]H4 5.850e-21 5.860e-21 -20.233 -20.232 0.001 (0) + O2 0.000e+00 0.000e+00 -66.669 -66.669 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.068 -69.068 0.001 (0) +[13C](-4) 4.061e-20 + [13C]H4 4.061e-20 4.068e-20 -19.391 -19.391 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -16555,8 +16390,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.268e-33 - [14C]H4 4.268e-33 4.275e-33 -32.370 -32.369 0.001 (0) +[14C](-4) 2.963e-32 + [14C]H4 2.963e-32 2.968e-32 -31.528 -31.528 0.001 (0) [14C](4) 4.790e-17 H[14C]O3- 3.869e-17 3.540e-17 -16.412 -16.451 -0.039 (0) [14C]O2 8.051e-18 8.065e-18 -17.094 -17.093 0.001 (0) @@ -16585,22 +16420,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.648 -68.647 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.649 -71.648 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.068 -69.068 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.069 -72.069 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.37 -20.23 -2.86 [13C]H4 + [13C]H4(g) -16.53 -19.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.99 -22.49 -1.50 [14C][18O]2 - [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 + [14C]H4(g) -28.67 -31.53 -2.86 [14C]H4 [14C]O2(g) -15.62 -17.09 -1.47 [14C]O2 [14C]O[18O](g) -18.01 -19.79 -1.79 [14C]O[18O] - [18O]2(g) -69.36 -71.65 -2.29 [18O]2 + [18O]2(g) -69.78 -72.07 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16614,14 +16449,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.42 -18.28 -2.86 CH4 + CH4(g) -14.58 -17.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.92 -13.07 -3.15 H2 + H2(g) -9.71 -12.86 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.36 -66.25 -2.89 O2 - O[18O](g) -66.06 -68.95 -2.89 O[18O] + O2(g) -63.78 -66.67 -2.89 O2 + O[18O](g) -66.48 -69.37 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16645,12 +16480,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 66. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -16736,14 +16565,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7299e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7085e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.3275e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.5765e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -16761,16 +16590,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.064 Adjusted to redox equilibrium + pe = -2.156 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 75 (176 overall) + Iterations = 108 (209 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -16782,8 +16611,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.984e-19 - CH4 9.984e-19 1.000e-18 -18.001 -18.000 0.001 (0) +C(-4) 5.479e-18 + CH4 5.479e-18 5.488e-18 -17.261 -17.261 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -16812,13 +16641,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.007e-13 - H2 1.004e-13 1.005e-13 -12.998 -12.998 0.001 (0) +H(0) 3.072e-13 + H2 1.536e-13 1.539e-13 -12.814 -12.813 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.387 -66.386 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.786 -68.785 0.001 (0) -[13C](-4) 1.107e-20 - [13C]H4 1.107e-20 1.108e-20 -19.956 -19.955 0.001 (0) + O2 0.000e+00 0.000e+00 -66.757 -66.756 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.156 -69.155 0.001 (0) +[13C](-4) 6.073e-20 + [13C]H4 6.073e-20 6.083e-20 -19.217 -19.216 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -16837,8 +16666,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 7.436e-33 - [14C]H4 7.436e-33 7.449e-33 -32.129 -32.128 0.001 (0) +[14C](-4) 4.081e-32 + [14C]H4 4.081e-32 4.088e-32 -31.389 -31.389 0.001 (0) [14C](4) 4.413e-17 H[14C]O3- 3.565e-17 3.261e-17 -16.448 -16.487 -0.039 (0) [14C]O2 7.417e-18 7.429e-18 -17.130 -17.129 0.001 (0) @@ -16867,22 +16696,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.786 -68.785 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.787 -71.786 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.156 -69.155 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.157 -72.156 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.10 -19.96 -2.86 [13C]H4 + [13C]H4(g) -16.36 -19.22 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.03 -22.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.27 -32.13 -2.86 [14C]H4 + [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 [14C]O2(g) -15.66 -17.13 -1.47 [14C]O2 [14C]O[18O](g) -18.04 -19.83 -1.79 [14C]O[18O] - [18O]2(g) -69.50 -71.79 -2.29 [18O]2 + [18O]2(g) -69.87 -72.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -16896,14 +16725,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.14 -18.00 -2.86 CH4 + CH4(g) -14.40 -17.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.85 -13.00 -3.15 H2 + H2(g) -9.66 -12.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.49 -66.39 -2.89 O2 - O[18O](g) -66.19 -69.09 -2.89 O[18O] + O2(g) -63.86 -66.76 -2.89 O2 + O[18O](g) -66.56 -69.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -16927,12 +16756,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 67. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -17018,14 +16841,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7544e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8715e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.9944e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 0 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17043,16 +16866,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.179 Adjusted to redox equilibrium + pe = -2.223 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 127 (228 overall) + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17064,8 +16887,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.337e-18 - CH4 8.337e-18 8.350e-18 -17.079 -17.078 0.001 (0) +C(-4) 1.887e-17 + CH4 1.887e-17 1.890e-17 -16.724 -16.724 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -17094,13 +16917,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.412e-13 - H2 1.706e-13 1.709e-13 -12.768 -12.767 0.001 (0) +H(0) 4.185e-13 + H2 2.092e-13 2.096e-13 -12.679 -12.679 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.848 -66.847 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.247 -69.246 0.001 (0) -[13C](-4) 9.240e-20 - [13C]H4 9.240e-20 9.255e-20 -19.034 -19.034 0.001 (0) + O2 0.000e+00 0.000e+00 -67.025 -67.025 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.424 -69.423 0.001 (0) +[13C](-4) 2.091e-19 + [13C]H4 2.091e-19 2.094e-19 -18.680 -18.679 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -17119,8 +16942,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.720e-32 - [14C]H4 5.720e-32 5.730e-32 -31.243 -31.242 0.001 (0) +[14C](-4) 1.295e-31 + [14C]H4 1.295e-31 1.297e-31 -30.888 -30.887 0.001 (0) [14C](4) 4.065e-17 H[14C]O3- 3.284e-17 3.004e-17 -16.484 -16.522 -0.039 (0) [14C]O2 6.833e-18 6.844e-18 -17.165 -17.165 0.001 (0) @@ -17149,22 +16972,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.247 -69.246 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.248 -72.247 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.424 -69.423 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.425 -72.425 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.17 -19.03 -2.86 [13C]H4 + [13C]H4(g) -15.82 -18.68 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.06 -22.56 -1.50 [14C][18O]2 - [14C]H4(g) -28.38 -31.24 -2.86 [14C]H4 + [14C]H4(g) -28.03 -30.89 -2.86 [14C]H4 [14C]O2(g) -15.70 -17.16 -1.47 [14C]O2 [14C]O[18O](g) -18.08 -19.86 -1.79 [14C]O[18O] - [18O]2(g) -69.96 -72.25 -2.29 [18O]2 + [18O]2(g) -70.13 -72.42 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17178,14 +17001,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.22 -17.08 -2.86 CH4 + CH4(g) -13.86 -16.72 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.62 -12.77 -3.15 H2 + H2(g) -9.53 -12.68 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.95 -66.85 -2.89 O2 - O[18O](g) -66.65 -69.55 -2.89 O[18O] + O2(g) -64.13 -67.02 -2.89 O2 + O[18O](g) -66.83 -69.72 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17209,12 +17032,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 68. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -17300,14 +17117,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6076e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5193e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.3212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.9207e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17325,16 +17142,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.211 Adjusted to redox equilibrium + pe = -2.243 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 64 (165 overall) + Iterations = 67 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17346,8 +17163,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.490e-17 - CH4 1.490e-17 1.493e-17 -16.827 -16.826 0.001 (0) +C(-4) 2.689e-17 + CH4 2.689e-17 2.693e-17 -16.570 -16.570 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -17376,13 +17193,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.945e-13 - H2 1.973e-13 1.976e-13 -12.705 -12.704 0.001 (0) +H(0) 4.573e-13 + H2 2.286e-13 2.290e-13 -12.641 -12.640 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.974 -66.973 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.373 -69.372 0.001 (0) -[13C](-4) 1.652e-19 - [13C]H4 1.652e-19 1.654e-19 -18.782 -18.781 0.001 (0) + O2 0.000e+00 0.000e+00 -67.102 -67.101 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.501 -69.500 0.001 (0) +[13C](-4) 2.980e-19 + [13C]H4 2.980e-19 2.985e-19 -18.526 -18.525 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.105e-05 -4.957 -4.956 0.001 (0) @@ -17401,8 +17218,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 9.419e-32 - [14C]H4 9.419e-32 9.435e-32 -31.026 -31.025 0.001 (0) +[14C](-4) 1.700e-31 + [14C]H4 1.700e-31 1.703e-31 -30.770 -30.769 0.001 (0) [14C](4) 3.745e-17 H[14C]O3- 3.025e-17 2.768e-17 -16.519 -16.558 -0.039 (0) [14C]O2 6.295e-18 6.305e-18 -17.201 -17.200 0.001 (0) @@ -17431,22 +17248,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.373 -69.372 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.374 -72.373 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.501 -69.500 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.502 -72.501 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.92 -18.78 -2.86 [13C]H4 + [13C]H4(g) -15.67 -18.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.10 -22.60 -1.50 [14C][18O]2 - [14C]H4(g) -28.17 -31.03 -2.86 [14C]H4 + [14C]H4(g) -27.91 -30.77 -2.86 [14C]H4 [14C]O2(g) -15.73 -17.20 -1.47 [14C]O2 [14C]O[18O](g) -18.11 -19.90 -1.79 [14C]O[18O] - [18O]2(g) -70.08 -72.37 -2.29 [18O]2 + [18O]2(g) -70.21 -72.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17460,14 +17277,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.97 -16.83 -2.86 CH4 + CH4(g) -13.71 -16.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.55 -12.70 -3.15 H2 + H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.08 -66.97 -2.89 O2 - O[18O](g) -66.78 -69.67 -2.89 O[18O] + O2(g) -64.21 -67.10 -2.89 O2 + O[18O](g) -66.91 -69.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17576,14 +17393,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6371e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7594e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 0 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.1038e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17601,16 +17418,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.238 Adjusted to redox equilibrium + pe = -2.260 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 99 + Iterations = 80 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17622,8 +17439,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.453e-17 - CH4 2.453e-17 2.457e-17 -16.610 -16.610 0.001 (0) +C(-4) 3.685e-17 + CH4 3.685e-17 3.691e-17 -16.434 -16.433 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -17652,13 +17469,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.469e-13 - H2 2.234e-13 2.238e-13 -12.651 -12.650 0.001 (0) +H(0) 4.948e-13 + H2 2.474e-13 2.478e-13 -12.607 -12.606 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.082 -67.082 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.481 -69.480 0.001 (0) -[13C](-4) 2.719e-19 - [13C]H4 2.719e-19 2.723e-19 -18.566 -18.565 0.001 (0) + O2 0.000e+00 0.000e+00 -67.171 -67.170 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.570 -69.569 0.001 (0) +[13C](-4) 4.085e-19 + [13C]H4 4.085e-19 4.092e-19 -18.389 -18.388 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -17677,8 +17494,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.429e-31 - [14C]H4 1.429e-31 1.431e-31 -30.845 -30.844 0.001 (0) +[14C](-4) 2.146e-31 + [14C]H4 2.146e-31 2.150e-31 -30.668 -30.668 0.001 (0) [14C](4) 3.450e-17 H[14C]O3- 2.787e-17 2.550e-17 -16.555 -16.594 -0.039 (0) [14C]O2 5.799e-18 5.808e-18 -17.237 -17.236 0.001 (0) @@ -17707,22 +17524,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.481 -69.480 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.482 -72.482 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.570 -69.569 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.571 -72.570 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.70 -18.56 -2.86 [13C]H4 + [13C]H4(g) -15.53 -18.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.13 -22.64 -1.50 [14C][18O]2 - [14C]H4(g) -27.98 -30.84 -2.86 [14C]H4 + [14C]H4(g) -27.81 -30.67 -2.86 [14C]H4 [14C]O2(g) -15.77 -17.24 -1.47 [14C]O2 [14C]O[18O](g) -18.15 -19.94 -1.79 [14C]O[18O] - [18O]2(g) -70.19 -72.48 -2.29 [18O]2 + [18O]2(g) -70.28 -72.57 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -17736,14 +17553,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.75 -16.61 -2.86 CH4 + CH4(g) -13.57 -16.43 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.50 -12.65 -3.15 H2 + H2(g) -9.46 -12.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.19 -67.08 -2.89 O2 - O[18O](g) -66.89 -69.78 -2.89 O[18O] + O2(g) -64.28 -67.17 -2.89 O2 + O[18O](g) -66.98 -69.87 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -17767,12 +17584,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 70. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -17858,14 +17669,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7274e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7156e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -6.8834e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -17883,16 +17694,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.242 Adjusted to redox equilibrium + pe = -2.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 97 (198 overall) + Iterations = 92 (193 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -17904,8 +17715,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.640e-17 - CH4 2.640e-17 2.644e-17 -16.578 -16.578 0.001 (0) +C(-4) 2.746e-17 + CH4 2.746e-17 2.751e-17 -16.561 -16.561 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -17934,13 +17745,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.551e-13 - H2 2.276e-13 2.279e-13 -12.643 -12.642 0.001 (0) +H(0) 4.597e-13 + H2 2.298e-13 2.302e-13 -12.639 -12.638 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.098 -67.097 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.497 -69.496 0.001 (0) -[13C](-4) 2.926e-19 - [13C]H4 2.926e-19 2.931e-19 -18.534 -18.533 0.001 (0) + O2 0.000e+00 0.000e+00 -67.107 -67.106 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.506 -69.505 0.001 (0) +[13C](-4) 3.044e-19 + [13C]H4 3.044e-19 3.049e-19 -18.517 -18.516 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.258e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -17959,8 +17770,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.416e-31 - [14C]H4 1.416e-31 1.418e-31 -30.849 -30.848 0.001 (0) +[14C](-4) 1.473e-31 + [14C]H4 1.473e-31 1.476e-31 -30.832 -30.831 0.001 (0) [14C](4) 3.178e-17 H[14C]O3- 2.567e-17 2.349e-17 -16.591 -16.629 -0.039 (0) [14C]O2 5.342e-18 5.351e-18 -17.272 -17.272 0.001 (0) @@ -17989,22 +17800,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.497 -69.496 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.498 -72.497 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.506 -69.505 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.507 -72.506 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.67 -18.53 -2.86 [13C]H4 + [13C]H4(g) -15.66 -18.52 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.17 -22.67 -1.50 [14C][18O]2 - [14C]H4(g) -27.99 -30.85 -2.86 [14C]H4 + [14C]H4(g) -27.97 -30.83 -2.86 [14C]H4 [14C]O2(g) -15.80 -17.27 -1.47 [14C]O2 [14C]O[18O](g) -18.18 -19.97 -1.79 [14C]O[18O] - [18O]2(g) -70.21 -72.50 -2.29 [18O]2 + [18O]2(g) -70.22 -72.51 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18018,14 +17829,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.72 -16.58 -2.86 CH4 + CH4(g) -13.70 -16.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.49 -12.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.21 -67.10 -2.89 O2 - O[18O](g) -66.91 -69.80 -2.89 O[18O] + O2(g) -64.21 -67.11 -2.89 O2 + O[18O](g) -66.91 -69.81 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18049,12 +17860,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 71. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18120,7 +17925,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 4.94201e-15 0.42028 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.9887 permil - R(13C) HCO3- 1.11802e-02 0.00021706 permil + R(13C) HCO3- 1.11802e-02 0.00021709 permil R(14C) HCO3- 5.02838e-15 0.42762 pmc R(18O) CO3-2 1.99520e-03 -4.9887 permil R(13C) CO3-2 1.11642e-02 -1.4349 permil @@ -18140,14 +17945,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6915e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6828e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3101e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.0214e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18165,16 +17970,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.215 Adjusted to redox equilibrium + pe = -2.217 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 71 (172 overall) + Iterations = 104 (205 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18186,8 +17991,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.623e-17 - CH4 1.623e-17 1.626e-17 -16.790 -16.789 0.001 (0) +C(-4) 1.688e-17 + CH4 1.688e-17 1.691e-17 -16.773 -16.772 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -18216,13 +18021,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.031e-13 - H2 2.015e-13 2.019e-13 -12.696 -12.695 0.001 (0) +H(0) 4.070e-13 + H2 2.035e-13 2.039e-13 -12.691 -12.691 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.993 -66.992 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.392 -69.391 0.001 (0) -[13C](-4) 1.799e-19 - [13C]H4 1.799e-19 1.802e-19 -18.745 -18.744 0.001 (0) + O2 0.000e+00 0.000e+00 -67.001 -67.000 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) +[13C](-4) 1.871e-19 + [13C]H4 1.871e-19 1.874e-19 -18.728 -18.727 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -18241,8 +18046,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.022e-32 - [14C]H4 8.022e-32 8.035e-32 -31.096 -31.095 0.001 (0) +[14C](-4) 8.344e-32 + [14C]H4 8.344e-32 8.358e-32 -31.079 -31.078 0.001 (0) [14C](4) 2.928e-17 H[14C]O3- 2.365e-17 2.164e-17 -16.626 -16.665 -0.039 (0) [14C]O2 4.921e-18 4.929e-18 -17.308 -17.307 0.001 (0) @@ -18271,22 +18076,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.392 -69.391 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.393 -72.392 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.400 -69.399 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.401 -72.400 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.88 -18.74 -2.86 [13C]H4 + [13C]H4(g) -15.87 -18.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.20 -22.71 -1.50 [14C][18O]2 - [14C]H4(g) -28.23 -31.09 -2.86 [14C]H4 + [14C]H4(g) -28.22 -31.08 -2.86 [14C]H4 [14C]O2(g) -15.84 -17.31 -1.47 [14C]O2 [14C]O[18O](g) -18.22 -20.01 -1.79 [14C]O[18O] - [18O]2(g) -70.10 -72.39 -2.29 [18O]2 + [18O]2(g) -70.11 -72.40 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18300,14 +18105,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.93 -16.79 -2.86 CH4 + CH4(g) -13.91 -16.77 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.54 -12.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.10 -66.99 -2.89 O2 - O[18O](g) -66.80 -69.69 -2.89 O[18O] + O2(g) -64.11 -67.00 -2.89 O2 + O[18O](g) -66.81 -69.70 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18331,12 +18136,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 72. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18402,7 +18201,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 4.55272e-15 0.38717 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9886 permil - R(13C) HCO3- 1.11803e-02 0.0073507 permil + R(13C) HCO3- 1.11803e-02 0.0073508 permil R(14C) HCO3- 4.63228e-15 0.39394 pmc R(18O) CO3-2 1.99520e-03 -4.9886 permil R(13C) CO3-2 1.11642e-02 -1.4277 permil @@ -18422,14 +18221,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.4377e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5591e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6198e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18447,16 +18246,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.199 Adjusted to redox equilibrium + pe = -2.201 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 151 (252 overall) + Iterations = 143 (244 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18468,8 +18267,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.198e-17 - CH4 1.198e-17 1.200e-17 -16.921 -16.921 0.001 (0) +C(-4) 1.242e-17 + CH4 1.242e-17 1.244e-17 -16.906 -16.905 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -18498,13 +18297,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.736e-13 - H2 1.868e-13 1.871e-13 -12.729 -12.728 0.001 (0) +H(0) 3.769e-13 + H2 1.885e-13 1.888e-13 -12.725 -12.724 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.927 -66.926 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.326 -69.325 0.001 (0) -[13C](-4) 1.328e-19 - [13C]H4 1.328e-19 1.330e-19 -18.877 -18.876 0.001 (0) + O2 0.000e+00 0.000e+00 -66.934 -66.934 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.333 -69.333 0.001 (0) +[13C](-4) 1.376e-19 + [13C]H4 1.376e-19 1.379e-19 -18.861 -18.861 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -18523,8 +18322,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.455e-32 - [14C]H4 5.455e-32 5.464e-32 -31.263 -31.262 0.001 (0) +[14C](-4) 5.653e-32 + [14C]H4 5.653e-32 5.663e-32 -31.248 -31.247 0.001 (0) [14C](4) 2.697e-17 H[14C]O3- 2.179e-17 1.993e-17 -16.662 -16.700 -0.039 (0) [14C]O2 4.534e-18 4.541e-18 -17.344 -17.343 0.001 (0) @@ -18553,19 +18352,19 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.326 -69.325 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.327 -72.326 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.333 -69.333 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.334 -72.334 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 + [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.24 -22.74 -1.50 [14C][18O]2 - [14C]H4(g) -28.40 -31.26 -2.86 [14C]H4 + [14C]H4(g) -28.39 -31.25 -2.86 [14C]H4 [14C]O2(g) -15.87 -17.34 -1.47 [14C]O2 [14C]O[18O](g) -18.26 -20.04 -1.79 [14C]O[18O] [18O]2(g) -70.04 -72.33 -2.29 [18O]2 @@ -18582,14 +18381,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.06 -16.92 -2.86 CH4 + CH4(g) -14.05 -16.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.58 -12.73 -3.15 H2 + H2(g) -9.57 -12.72 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.03 -66.93 -2.89 O2 - O[18O](g) -66.73 -69.63 -2.89 O[18O] + O2(g) -64.04 -66.93 -2.89 O2 + O[18O](g) -66.74 -69.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18613,12 +18412,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 73. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18707,11 +18500,11 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5529e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.616e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -9.77e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -4.5519e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -18729,16 +18522,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.165 Adjusted to redox equilibrium + pe = -2.176 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 (199 overall) + Iterations = 68 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -18750,8 +18543,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.407e-18 - CH4 6.407e-18 6.417e-18 -17.193 -17.193 0.001 (0) +C(-4) 7.918e-18 + CH4 7.918e-18 7.931e-18 -17.101 -17.101 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -18780,13 +18573,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.195e-13 - H2 1.597e-13 1.600e-13 -12.797 -12.796 0.001 (0) +H(0) 3.368e-13 + H2 1.684e-13 1.687e-13 -12.774 -12.773 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.791 -66.790 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.190 -69.189 0.001 (0) -[13C](-4) 7.101e-20 - [13C]H4 7.101e-20 7.113e-20 -19.149 -19.148 0.001 (0) + O2 0.000e+00 0.000e+00 -66.837 -66.836 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.236 -69.235 0.001 (0) +[13C](-4) 8.776e-20 + [13C]H4 8.776e-20 8.791e-20 -19.057 -19.056 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -18805,8 +18598,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.687e-32 - [14C]H4 2.687e-32 2.691e-32 -31.571 -31.570 0.001 (0) +[14C](-4) 3.321e-32 + [14C]H4 3.321e-32 3.326e-32 -31.479 -31.478 0.001 (0) [14C](4) 2.485e-17 H[14C]O3- 2.007e-17 1.836e-17 -16.697 -16.736 -0.039 (0) [14C]O2 4.176e-18 4.183e-18 -17.379 -17.378 0.001 (0) @@ -18835,22 +18628,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.190 -69.189 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.191 -72.190 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.236 -69.235 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.237 -72.236 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.29 -19.15 -2.86 [13C]H4 + [13C]H4(g) -16.20 -19.06 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.27 -22.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 + [14C]H4(g) -28.62 -31.48 -2.86 [14C]H4 [14C]O2(g) -15.91 -17.38 -1.47 [14C]O2 [14C]O[18O](g) -18.29 -20.08 -1.79 [14C]O[18O] - [18O]2(g) -69.90 -72.19 -2.29 [18O]2 + [18O]2(g) -69.95 -72.24 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -18864,14 +18657,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.33 -17.19 -2.86 CH4 + CH4(g) -14.24 -17.10 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.65 -12.80 -3.15 H2 + H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.90 -66.79 -2.89 O2 - O[18O](g) -66.60 -69.49 -2.89 O[18O] + O2(g) -63.94 -66.84 -2.89 O2 + O[18O](g) -66.64 -69.54 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -18895,12 +18688,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 74. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -18986,14 +18773,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6414e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7762e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1546e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19011,16 +18798,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.176 Adjusted to redox equilibrium + pe = -2.178 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 112 (213 overall) + Iterations = 77 (178 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19032,8 +18819,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.947e-18 - CH4 7.947e-18 7.960e-18 -17.100 -17.099 0.001 (0) +C(-4) 8.184e-18 + CH4 8.184e-18 8.197e-18 -17.087 -17.086 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -19062,13 +18849,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.371e-13 - H2 1.686e-13 1.688e-13 -12.773 -12.772 0.001 (0) +H(0) 3.396e-13 + H2 1.698e-13 1.701e-13 -12.770 -12.769 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.837 -66.837 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.236 -69.236 0.001 (0) -[13C](-4) 8.809e-20 - [13C]H4 8.809e-20 8.823e-20 -19.055 -19.054 0.001 (0) + O2 0.000e+00 0.000e+00 -66.844 -66.843 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.243 -69.242 0.001 (0) +[13C](-4) 9.071e-20 + [13C]H4 9.071e-20 9.086e-20 -19.042 -19.042 0.001 (0) [13C](4) 6.519e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -19087,8 +18874,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.071e-32 - [14C]H4 3.071e-32 3.076e-32 -31.513 -31.512 0.001 (0) +[14C](-4) 3.162e-32 + [14C]H4 3.162e-32 3.167e-32 -31.500 -31.499 0.001 (0) [14C](4) 2.289e-17 H[14C]O3- 1.849e-17 1.692e-17 -16.733 -16.772 -0.039 (0) [14C]O2 3.847e-18 3.854e-18 -17.415 -17.414 0.001 (0) @@ -19117,19 +18904,19 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.236 -69.236 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.238 -72.237 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.243 -69.242 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.244 -72.243 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.19 -19.05 -2.86 [13C]H4 + [13C]H4(g) -16.18 -19.04 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.31 -22.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.65 -31.51 -2.86 [14C]H4 + [14C]H4(g) -28.64 -31.50 -2.86 [14C]H4 [14C]O2(g) -15.95 -17.41 -1.47 [14C]O2 [14C]O[18O](g) -18.33 -20.11 -1.79 [14C]O[18O] [18O]2(g) -69.95 -72.24 -2.29 [18O]2 @@ -19146,14 +18933,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.24 -17.10 -2.86 CH4 + CH4(g) -14.23 -17.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -9.62 -12.77 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.94 -66.84 -2.89 O2 - O[18O](g) -66.64 -69.54 -2.89 O[18O] + O2(g) -63.95 -66.84 -2.89 O2 + O[18O](g) -66.65 -69.54 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19262,14 +19049,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.584e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6505e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19287,16 +19074,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.201 Adjusted to redox equilibrium + pe = -2.194 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 73 + Iterations = 149 (250 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19308,8 +19095,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.254e-17 - CH4 1.254e-17 1.256e-17 -16.902 -16.901 0.001 (0) +C(-4) 1.099e-17 + CH4 1.099e-17 1.101e-17 -16.959 -16.958 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -19338,13 +19125,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.779e-13 - H2 1.889e-13 1.892e-13 -12.724 -12.723 0.001 (0) +H(0) 3.656e-13 + H2 1.828e-13 1.831e-13 -12.738 -12.737 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.937 -66.936 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) -[13C](-4) 1.390e-19 - [13C]H4 1.390e-19 1.392e-19 -18.857 -18.856 0.001 (0) + O2 0.000e+00 0.000e+00 -66.908 -66.907 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.307 -69.306 0.001 (0) +[13C](-4) 1.218e-19 + [13C]H4 1.218e-19 1.220e-19 -18.914 -18.914 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -19363,8 +19150,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.464e-32 - [14C]H4 4.464e-32 4.471e-32 -31.350 -31.350 0.001 (0) +[14C](-4) 3.912e-32 + [14C]H4 3.912e-32 3.919e-32 -31.408 -31.407 0.001 (0) [14C](4) 2.109e-17 H[14C]O3- 1.703e-17 1.558e-17 -16.769 -16.807 -0.039 (0) [14C]O2 3.544e-18 3.550e-18 -17.450 -17.450 0.001 (0) @@ -19393,22 +19180,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.336 -69.335 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.307 -69.306 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.308 -72.307 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.00 -18.86 -2.86 [13C]H4 + [13C]H4(g) -16.05 -18.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.35 -22.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.49 -31.35 -2.86 [14C]H4 + [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 [14C]O2(g) -15.98 -17.45 -1.47 [14C]O2 [14C]O[18O](g) -18.36 -20.15 -1.79 [14C]O[18O] - [18O]2(g) -70.05 -72.34 -2.29 [18O]2 + [18O]2(g) -70.02 -72.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19422,14 +19209,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.04 -16.90 -2.86 CH4 + CH4(g) -14.10 -16.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 + H2(g) -9.59 -12.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.04 -66.94 -2.89 O2 - O[18O](g) -66.74 -69.64 -2.89 O[18O] + O2(g) -64.01 -66.91 -2.89 O2 + O[18O](g) -66.71 -69.61 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19538,14 +19325,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8248e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5996e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.8874e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19563,16 +19350,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.202 Adjusted to redox equilibrium + pe = -2.195 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 82 + Iterations = 71 (172 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19584,8 +19371,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.269e-17 - CH4 1.269e-17 1.271e-17 -16.897 -16.896 0.001 (0) +C(-4) 1.114e-17 + CH4 1.114e-17 1.116e-17 -16.953 -16.952 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -19614,13 +19401,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.790e-13 - H2 1.895e-13 1.898e-13 -12.722 -12.722 0.001 (0) +H(0) 3.669e-13 + H2 1.834e-13 1.837e-13 -12.737 -12.736 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.939 -66.938 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.338 -69.337 0.001 (0) -[13C](-4) 1.406e-19 - [13C]H4 1.406e-19 1.409e-19 -18.852 -18.851 0.001 (0) + O2 0.000e+00 0.000e+00 -66.911 -66.910 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.310 -69.309 0.001 (0) +[13C](-4) 1.235e-19 + [13C]H4 1.235e-19 1.237e-19 -18.908 -18.908 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -19639,8 +19426,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.160e-32 - [14C]H4 4.160e-32 4.167e-32 -31.381 -31.380 0.001 (0) +[14C](-4) 3.654e-32 + [14C]H4 3.654e-32 3.660e-32 -31.437 -31.437 0.001 (0) [14C](4) 1.943e-17 H[14C]O3- 1.569e-17 1.436e-17 -16.804 -16.843 -0.039 (0) [14C]O2 3.265e-18 3.271e-18 -17.486 -17.485 0.001 (0) @@ -19669,22 +19456,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.338 -69.337 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.339 -72.338 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.310 -69.309 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.311 -72.310 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.99 -18.85 -2.86 [13C]H4 + [13C]H4(g) -16.05 -18.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.38 -22.89 -1.50 [14C][18O]2 - [14C]H4(g) -28.52 -31.38 -2.86 [14C]H4 + [14C]H4(g) -28.58 -31.44 -2.86 [14C]H4 [14C]O2(g) -16.02 -17.49 -1.47 [14C]O2 [14C]O[18O](g) -18.40 -20.19 -1.79 [14C]O[18O] - [18O]2(g) -70.05 -72.34 -2.29 [18O]2 + [18O]2(g) -70.02 -72.31 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19698,14 +19485,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.04 -16.90 -2.86 CH4 + CH4(g) -14.09 -16.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.57 -12.72 -3.15 H2 + H2(g) -9.59 -12.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.05 -66.94 -2.89 O2 - O[18O](g) -66.75 -69.64 -2.89 O[18O] + O2(g) -64.02 -66.91 -2.89 O2 + O[18O](g) -66.72 -69.61 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -19729,12 +19516,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 77. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -19820,14 +19601,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5835e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6328e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -4.4409e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.3299e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -19845,16 +19626,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.245 Adjusted to redox equilibrium + pe = -2.227 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 104 (205 overall) + Iterations = 69 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -19866,8 +19647,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.810e-17 - CH4 2.810e-17 2.815e-17 -16.551 -16.551 0.001 (0) +C(-4) 2.022e-17 + CH4 2.022e-17 2.025e-17 -16.694 -16.694 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -19896,13 +19677,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.623e-13 - H2 2.312e-13 2.315e-13 -12.636 -12.635 0.001 (0) +H(0) 4.258e-13 + H2 2.129e-13 2.132e-13 -12.672 -12.671 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.112 -67.111 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.511 -69.510 0.001 (0) -[13C](-4) 3.115e-19 - [13C]H4 3.115e-19 3.120e-19 -18.507 -18.506 0.001 (0) + O2 0.000e+00 0.000e+00 -67.040 -67.039 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.439 -69.438 0.001 (0) +[13C](-4) 2.241e-19 + [13C]H4 2.241e-19 2.244e-19 -18.650 -18.649 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -19921,8 +19702,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.490e-32 - [14C]H4 8.490e-32 8.504e-32 -31.071 -31.070 0.001 (0) +[14C](-4) 6.106e-32 + [14C]H4 6.106e-32 6.116e-32 -31.214 -31.214 0.001 (0) [14C](4) 1.790e-17 H[14C]O3- 1.446e-17 1.323e-17 -16.840 -16.879 -0.039 (0) [14C]O2 3.008e-18 3.013e-18 -17.522 -17.521 0.001 (0) @@ -19951,22 +19732,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.511 -69.510 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.512 -72.511 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.439 -69.438 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.440 -72.440 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.65 -18.51 -2.86 [13C]H4 + [13C]H4(g) -15.79 -18.65 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.42 -22.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.21 -31.07 -2.86 [14C]H4 + [14C]H4(g) -28.35 -31.21 -2.86 [14C]H4 [14C]O2(g) -16.05 -17.52 -1.47 [14C]O2 [14C]O[18O](g) -18.43 -20.22 -1.79 [14C]O[18O] - [18O]2(g) -70.22 -72.51 -2.29 [18O]2 + [18O]2(g) -70.15 -72.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -19980,14 +19761,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.69 -16.55 -2.86 CH4 + CH4(g) -13.83 -16.69 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 + H2(g) -9.52 -12.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.22 -67.11 -2.89 O2 - O[18O](g) -66.92 -69.81 -2.89 O[18O] + O2(g) -64.15 -67.04 -2.89 O2 + O[18O](g) -66.85 -69.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20096,14 +19877,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6689e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7717e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -7.8826e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.6597e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -8.6597e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20121,16 +19902,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.252 Adjusted to redox equilibrium + pe = -2.248 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.720e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 84 + Iterations = 132 (233 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20142,8 +19923,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 3.205e-17 - CH4 3.205e-17 3.210e-17 -16.494 -16.494 0.001 (0) +C(-4) 2.988e-17 + CH4 2.988e-17 2.993e-17 -16.525 -16.524 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -20172,13 +19953,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.778e-13 - H2 2.389e-13 2.393e-13 -12.622 -12.621 0.001 (0) +H(0) 4.695e-13 + H2 2.347e-13 2.351e-13 -12.629 -12.629 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.140 -67.140 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.539 -69.539 0.001 (0) -[13C](-4) 3.552e-19 - [13C]H4 3.552e-19 3.558e-19 -18.450 -18.449 0.001 (0) + O2 0.000e+00 0.000e+00 -67.125 -67.124 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.524 -69.523 0.001 (0) +[13C](-4) 3.312e-19 + [13C]H4 3.312e-19 3.317e-19 -18.480 -18.479 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -20197,8 +19978,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 8.917e-32 - [14C]H4 8.917e-32 8.932e-32 -31.050 -31.049 0.001 (0) +[14C](-4) 8.314e-32 + [14C]H4 8.314e-32 8.328e-32 -31.080 -31.079 0.001 (0) [14C](4) 1.649e-17 H[14C]O3- 1.332e-17 1.218e-17 -16.876 -16.914 -0.039 (0) [14C]O2 2.771e-18 2.776e-18 -17.557 -17.557 0.001 (0) @@ -20227,22 +20008,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.539 -69.539 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.540 -72.540 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.524 -69.523 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.525 -72.524 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.59 -18.45 -2.86 [13C]H4 + [13C]H4(g) -15.62 -18.48 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.45 -22.96 -1.50 [14C][18O]2 - [14C]H4(g) -28.19 -31.05 -2.86 [14C]H4 + [14C]H4(g) -28.22 -31.08 -2.86 [14C]H4 [14C]O2(g) -16.09 -17.56 -1.47 [14C]O2 [14C]O[18O](g) -18.47 -20.26 -1.79 [14C]O[18O] - [18O]2(g) -70.25 -72.54 -2.29 [18O]2 + [18O]2(g) -70.23 -72.52 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20256,14 +20037,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.63 -16.49 -2.86 CH4 + CH4(g) -13.66 -16.52 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.47 -12.62 -3.15 H2 + H2(g) -9.48 -12.63 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.25 -67.14 -2.89 O2 - O[18O](g) -66.95 -69.84 -2.89 O[18O] + O2(g) -64.23 -67.12 -2.89 O2 + O[18O](g) -66.93 -69.82 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20287,12 +20068,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 79. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20378,14 +20153,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6559e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6237e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.3291e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.7756e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20403,16 +20178,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.236 Adjusted to redox equilibrium + pe = -2.233 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.774e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 52 (153 overall) + Iterations = 59 (160 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20424,8 +20199,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.384e-17 - CH4 2.384e-17 2.388e-17 -16.623 -16.622 0.001 (0) +C(-4) 2.258e-17 + CH4 2.258e-17 2.262e-17 -16.646 -16.646 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -20454,13 +20229,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.437e-13 - H2 2.219e-13 2.222e-13 -12.654 -12.653 0.001 (0) +H(0) 4.377e-13 + H2 2.189e-13 2.192e-13 -12.660 -12.659 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.076 -67.075 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.475 -69.474 0.001 (0) -[13C](-4) 2.643e-19 - [13C]H4 2.643e-19 2.647e-19 -18.578 -18.577 0.001 (0) + O2 0.000e+00 0.000e+00 -67.064 -67.064 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.463 -69.463 0.001 (0) +[13C](-4) 2.503e-19 + [13C]H4 2.503e-19 2.507e-19 -18.602 -18.601 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -20479,8 +20254,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 6.112e-32 - [14C]H4 6.112e-32 6.122e-32 -31.214 -31.213 0.001 (0) +[14C](-4) 5.789e-32 + [14C]H4 5.789e-32 5.798e-32 -31.237 -31.237 0.001 (0) [14C](4) 1.519e-17 H[14C]O3- 1.227e-17 1.122e-17 -16.911 -16.950 -0.039 (0) [14C]O2 2.553e-18 2.557e-18 -17.593 -17.592 0.001 (0) @@ -20509,22 +20284,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.475 -69.474 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.476 -72.475 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.463 -69.463 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.464 -72.464 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.72 -18.58 -2.86 [13C]H4 + [13C]H4(g) -15.74 -18.60 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.49 -22.99 -1.50 [14C][18O]2 - [14C]H4(g) -28.35 -31.21 -2.86 [14C]H4 + [14C]H4(g) -28.38 -31.24 -2.86 [14C]H4 [14C]O2(g) -16.12 -17.59 -1.47 [14C]O2 [14C]O[18O](g) -18.51 -20.29 -1.79 [14C]O[18O] - [18O]2(g) -70.19 -72.48 -2.29 [18O]2 + [18O]2(g) -70.17 -72.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20538,14 +20313,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.76 -16.62 -2.86 CH4 + CH4(g) -13.79 -16.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.50 -12.65 -3.15 H2 + H2(g) -9.51 -12.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.18 -67.08 -2.89 O2 - O[18O](g) -66.88 -69.78 -2.89 O[18O] + O2(g) -64.17 -67.06 -2.89 O2 + O[18O](g) -66.87 -69.76 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20654,14 +20429,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7558e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.766e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.7208e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.1427e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7542e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20679,16 +20454,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.219 Adjusted to redox equilibrium + pe = -2.221 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.774e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 64 + Iterations = 129 (230 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20700,8 +20475,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.737e-17 - CH4 1.737e-17 1.740e-17 -16.760 -16.759 0.001 (0) +C(-4) 1.813e-17 + CH4 1.813e-17 1.816e-17 -16.742 -16.741 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -20730,13 +20505,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.100e-13 - H2 2.050e-13 2.053e-13 -12.688 -12.688 0.001 (0) +H(0) 4.144e-13 + H2 2.072e-13 2.075e-13 -12.684 -12.683 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.007 -67.007 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.406 -69.406 0.001 (0) -[13C](-4) 1.926e-19 - [13C]H4 1.926e-19 1.929e-19 -18.715 -18.715 0.001 (0) + O2 0.000e+00 0.000e+00 -67.017 -67.016 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.416 -69.415 0.001 (0) +[13C](-4) 2.010e-19 + [13C]H4 2.010e-19 2.013e-19 -18.697 -18.696 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -20755,8 +20530,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.103e-32 - [14C]H4 4.103e-32 4.110e-32 -31.387 -31.386 0.001 (0) +[14C](-4) 4.283e-32 + [14C]H4 4.283e-32 4.290e-32 -31.368 -31.368 0.001 (0) [14C](4) 1.399e-17 H[14C]O3- 1.130e-17 1.034e-17 -16.947 -16.985 -0.039 (0) [14C]O2 2.352e-18 2.356e-18 -17.629 -17.628 0.001 (0) @@ -20785,22 +20560,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.406 -69.406 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.407 -72.407 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.416 -69.415 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.417 -72.416 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.85 -18.71 -2.86 [13C]H4 + [13C]H4(g) -15.84 -18.70 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.52 -23.03 -1.50 [14C][18O]2 - [14C]H4(g) -28.53 -31.39 -2.86 [14C]H4 + [14C]H4(g) -28.51 -31.37 -2.86 [14C]H4 [14C]O2(g) -16.16 -17.63 -1.47 [14C]O2 [14C]O[18O](g) -18.54 -20.33 -1.79 [14C]O[18O] - [18O]2(g) -70.12 -72.41 -2.29 [18O]2 + [18O]2(g) -70.13 -72.42 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -20814,14 +20589,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.90 -16.76 -2.86 CH4 + CH4(g) -13.88 -16.74 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.54 -12.69 -3.15 H2 + H2(g) -9.53 -12.68 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.11 -67.01 -2.89 O2 - O[18O](g) -66.81 -69.71 -2.89 O[18O] + O2(g) -64.12 -67.02 -2.89 O2 + O[18O](g) -66.82 -69.72 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -20845,12 +20620,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 81. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -20916,7 +20685,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 2.17557e-15 0.18502 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9873 permil - R(13C) HCO3- 1.11808e-02 0.050965 permil + R(13C) HCO3- 1.11808e-02 0.050964 permil R(14C) HCO3- 2.21359e-15 0.18825 pmc R(18O) CO3-2 1.99520e-03 -4.9873 permil R(13C) CO3-2 1.11647e-02 -1.3842 permil @@ -20936,14 +20705,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.658e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7404e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -20961,16 +20730,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.194 Adjusted to redox equilibrium + pe = -2.184 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.774e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 81 (182 overall) + Iterations = 99 (200 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -20982,8 +20751,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.098e-17 - CH4 1.098e-17 1.100e-17 -16.959 -16.959 0.001 (0) +C(-4) 9.107e-18 + CH4 9.107e-18 9.122e-18 -17.041 -17.040 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -21012,13 +20781,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.106e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.655e-13 - H2 1.828e-13 1.831e-13 -12.738 -12.737 0.001 (0) +H(0) 3.488e-13 + H2 1.744e-13 1.747e-13 -12.758 -12.758 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.908 -66.907 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.307 -69.306 0.001 (0) -[13C](-4) 1.217e-19 - [13C]H4 1.217e-19 1.219e-19 -18.915 -18.914 0.001 (0) + O2 0.000e+00 0.000e+00 -66.867 -66.866 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.266 -69.265 0.001 (0) +[13C](-4) 1.009e-19 + [13C]H4 1.009e-19 1.011e-19 -18.996 -18.995 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -21037,8 +20806,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.389e-32 - [14C]H4 2.389e-32 2.393e-32 -31.622 -31.621 0.001 (0) +[14C](-4) 1.981e-32 + [14C]H4 1.981e-32 1.984e-32 -31.703 -31.702 0.001 (0) [14C](4) 1.289e-17 H[14C]O3- 1.041e-17 9.525e-18 -16.982 -17.021 -0.039 (0) [14C]O2 2.166e-18 2.170e-18 -17.664 -17.664 0.001 (0) @@ -21067,22 +20836,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.307 -69.306 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.308 -72.307 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.266 -69.265 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.267 -72.266 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.05 -18.91 -2.86 [13C]H4 + [13C]H4(g) -16.14 -19.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.56 -23.06 -1.50 [14C][18O]2 - [14C]H4(g) -28.76 -31.62 -2.86 [14C]H4 + [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 [14C]O2(g) -16.19 -17.66 -1.47 [14C]O2 [14C]O[18O](g) -18.58 -20.36 -1.79 [14C]O[18O] - [18O]2(g) -70.02 -72.31 -2.29 [18O]2 + [18O]2(g) -69.98 -72.27 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21096,14 +20865,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.10 -16.96 -2.86 CH4 + CH4(g) -14.18 -17.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.59 -12.74 -3.15 H2 + H2(g) -9.61 -12.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.01 -66.91 -2.89 O2 - O[18O](g) -66.71 -69.61 -2.89 O[18O] + O2(g) -63.97 -66.87 -2.89 O2 + O[18O](g) -66.67 -69.57 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21127,12 +20896,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 82. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -21218,14 +20981,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7755e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6613e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0436e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -5.218e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21243,16 +21006,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.179 Adjusted to redox equilibrium + pe = -2.186 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.774e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 63 (164 overall) + Iterations = 107 (208 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21264,8 +21027,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 8.305e-18 - CH4 8.305e-18 8.319e-18 -17.081 -17.080 0.001 (0) +C(-4) 9.548e-18 + CH4 9.548e-18 9.564e-18 -17.020 -17.019 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -21294,13 +21057,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.409e-13 - H2 1.704e-13 1.707e-13 -12.768 -12.768 0.001 (0) +H(0) 3.530e-13 + H2 1.765e-13 1.768e-13 -12.753 -12.753 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.847 -66.846 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.246 -69.245 0.001 (0) -[13C](-4) 9.205e-20 - [13C]H4 9.205e-20 9.221e-20 -19.036 -19.035 0.001 (0) + O2 0.000e+00 0.000e+00 -66.877 -66.877 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.276 -69.276 0.001 (0) +[13C](-4) 1.058e-19 + [13C]H4 1.058e-19 1.060e-19 -18.975 -18.975 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -21319,8 +21082,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.664e-32 - [14C]H4 1.664e-32 1.667e-32 -31.779 -31.778 0.001 (0) +[14C](-4) 1.914e-32 + [14C]H4 1.914e-32 1.917e-32 -31.718 -31.717 0.001 (0) [14C](4) 1.187e-17 H[14C]O3- 9.591e-18 8.775e-18 -17.018 -17.057 -0.039 (0) [14C]O2 1.996e-18 1.999e-18 -17.700 -17.699 0.001 (0) @@ -21349,22 +21112,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.246 -69.245 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.247 -72.246 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.276 -69.276 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.277 -72.277 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.18 -19.04 -2.86 [13C]H4 + [13C]H4(g) -16.11 -18.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.60 -23.10 -1.50 [14C][18O]2 - [14C]H4(g) -28.92 -31.78 -2.86 [14C]H4 + [14C]H4(g) -28.86 -31.72 -2.86 [14C]H4 [14C]O2(g) -16.23 -17.70 -1.47 [14C]O2 [14C]O[18O](g) -18.61 -20.40 -1.79 [14C]O[18O] - [18O]2(g) -69.96 -72.25 -2.29 [18O]2 + [18O]2(g) -69.99 -72.28 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21378,14 +21141,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.22 -17.08 -2.86 CH4 + CH4(g) -14.16 -17.02 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.62 -12.77 -3.15 H2 + H2(g) -9.60 -12.75 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.95 -66.85 -2.89 O2 - O[18O](g) -66.65 -69.55 -2.89 O[18O] + O2(g) -63.98 -66.88 -2.89 O2 + O[18O](g) -66.68 -69.58 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21494,14 +21257,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7063e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3989e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.2212e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 6.2172e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21519,16 +21282,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.209 Adjusted to redox equilibrium + pe = -2.230 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.835e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 50 + Iterations = 99 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21540,8 +21303,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.444e-17 - CH4 1.444e-17 1.447e-17 -16.840 -16.840 0.001 (0) +C(-4) 2.122e-17 + CH4 2.122e-17 2.126e-17 -16.673 -16.672 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -21570,13 +21333,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.096e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.914e-13 - H2 1.957e-13 1.960e-13 -12.708 -12.708 0.001 (0) +H(0) 4.310e-13 + H2 2.155e-13 2.159e-13 -12.667 -12.666 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.967 -66.966 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.366 -69.365 0.001 (0) -[13C](-4) 1.601e-19 - [13C]H4 1.601e-19 1.603e-19 -18.796 -18.795 0.001 (0) + O2 0.000e+00 0.000e+00 -67.051 -67.050 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.450 -69.449 0.001 (0) +[13C](-4) 2.353e-19 + [13C]H4 2.353e-19 2.356e-19 -18.628 -18.628 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -21595,8 +21358,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.667e-32 - [14C]H4 2.667e-32 2.671e-32 -31.574 -31.573 0.001 (0) +[14C](-4) 3.919e-32 + [14C]H4 3.919e-32 3.925e-32 -31.407 -31.406 0.001 (0) [14C](4) 1.094e-17 H[14C]O3- 8.836e-18 8.084e-18 -17.054 -17.092 -0.039 (0) [14C]O2 1.839e-18 1.842e-18 -17.736 -17.735 0.001 (0) @@ -21625,22 +21388,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.366 -69.365 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.367 -72.367 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.450 -69.449 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.451 -72.450 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.93 -18.79 -2.86 [13C]H4 + [13C]H4(g) -15.77 -18.63 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.63 -23.13 -1.50 [14C][18O]2 - [14C]H4(g) -28.71 -31.57 -2.86 [14C]H4 + [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 [14C]O2(g) -16.27 -17.73 -1.47 [14C]O2 [14C]O[18O](g) -18.65 -20.43 -1.79 [14C]O[18O] - [18O]2(g) -70.08 -72.37 -2.29 [18O]2 + [18O]2(g) -70.16 -72.45 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21654,14 +21417,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.98 -16.84 -2.86 CH4 + CH4(g) -13.81 -16.67 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.56 -12.71 -3.15 H2 + H2(g) -9.52 -12.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.07 -66.97 -2.89 O2 - O[18O](g) -66.77 -69.67 -2.89 O[18O] + O2(g) -64.16 -67.05 -2.89 O2 + O[18O](g) -66.86 -69.75 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -21770,14 +21533,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7585e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6918e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -5.8842e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -21795,16 +21558,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.164 Adjusted to redox equilibrium + pe = -2.199 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.835e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 48 + Iterations = 94 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -21816,8 +21579,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.357e-18 - CH4 6.357e-18 6.367e-18 -17.197 -17.196 0.001 (0) +C(-4) 1.197e-17 + CH4 1.197e-17 1.199e-17 -16.922 -16.921 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -21846,13 +21609,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.188e-13 - H2 1.594e-13 1.597e-13 -12.797 -12.797 0.001 (0) +H(0) 3.735e-13 + H2 1.868e-13 1.871e-13 -12.729 -12.728 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.789 -66.788 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.188 -69.187 0.001 (0) -[13C](-4) 7.046e-20 - [13C]H4 7.046e-20 7.057e-20 -19.152 -19.151 0.001 (0) + O2 0.000e+00 0.000e+00 -66.926 -66.926 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.325 -69.325 0.001 (0) +[13C](-4) 1.327e-19 + [13C]H4 1.327e-19 1.329e-19 -18.877 -18.876 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -21871,8 +21634,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.081e-32 - [14C]H4 1.081e-32 1.083e-32 -31.966 -31.965 0.001 (0) +[14C](-4) 2.036e-32 + [14C]H4 2.036e-32 2.039e-32 -31.691 -31.690 0.001 (0) [14C](4) 1.008e-17 H[14C]O3- 8.140e-18 7.447e-18 -17.089 -17.128 -0.039 (0) [14C]O2 1.694e-18 1.697e-18 -17.771 -17.770 0.001 (0) @@ -21901,22 +21664,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.188 -69.187 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.189 -72.188 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.325 -69.325 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.326 -72.326 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.29 -19.15 -2.86 [13C]H4 + [13C]H4(g) -16.02 -18.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.67 -23.17 -1.50 [14C][18O]2 - [14C]H4(g) -29.11 -31.97 -2.86 [14C]H4 + [14C]H4(g) -28.83 -31.69 -2.86 [14C]H4 [14C]O2(g) -16.30 -17.77 -1.47 [14C]O2 [14C]O[18O](g) -18.68 -20.47 -1.79 [14C]O[18O] - [18O]2(g) -69.90 -72.19 -2.29 [18O]2 + [18O]2(g) -70.04 -72.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -21930,14 +21693,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.34 -17.20 -2.86 CH4 + CH4(g) -14.06 -16.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.65 -12.80 -3.15 H2 + H2(g) -9.58 -12.73 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.90 -66.79 -2.89 O2 - O[18O](g) -66.60 -69.49 -2.89 O[18O] + O2(g) -64.03 -66.93 -2.89 O2 + O[18O](g) -66.73 -69.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22046,14 +21809,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5583e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6311e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 5.107e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.3323e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22071,16 +21834,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.173 Adjusted to redox equilibrium + pe = -2.197 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.835e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 76 + Iterations = 126 (227 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22092,8 +21855,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 7.435e-18 - CH4 7.435e-18 7.447e-18 -17.129 -17.128 0.001 (0) +C(-4) 1.153e-17 + CH4 1.153e-17 1.155e-17 -16.938 -16.937 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -22122,13 +21885,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.316e-13 - H2 1.658e-13 1.661e-13 -12.780 -12.780 0.001 (0) +H(0) 3.700e-13 + H2 1.850e-13 1.853e-13 -12.733 -12.732 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.823 -66.822 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.222 -69.221 0.001 (0) -[13C](-4) 8.241e-20 - [13C]H4 8.241e-20 8.255e-20 -19.084 -19.083 0.001 (0) + O2 0.000e+00 0.000e+00 -66.918 -66.918 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.317 -69.317 0.001 (0) +[13C](-4) 1.278e-19 + [13C]H4 1.278e-19 1.280e-19 -18.893 -18.893 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -22147,8 +21910,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.165e-32 - [14C]H4 1.165e-32 1.167e-32 -31.934 -31.933 0.001 (0) +[14C](-4) 1.807e-32 + [14C]H4 1.807e-32 1.810e-32 -31.743 -31.742 0.001 (0) [14C](4) 9.283e-18 H[14C]O3- 7.499e-18 6.860e-18 -17.125 -17.164 -0.039 (0) [14C]O2 1.560e-18 1.563e-18 -17.807 -17.806 0.001 (0) @@ -22177,22 +21940,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.222 -69.221 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.223 -72.222 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.317 -69.317 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.318 -72.318 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.22 -19.08 -2.86 [13C]H4 + [13C]H4(g) -16.03 -18.89 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.70 -23.21 -1.50 [14C][18O]2 - [14C]H4(g) -29.07 -31.93 -2.86 [14C]H4 + [14C]H4(g) -28.88 -31.74 -2.86 [14C]H4 [14C]O2(g) -16.34 -17.81 -1.47 [14C]O2 [14C]O[18O](g) -18.72 -20.51 -1.79 [14C]O[18O] - [18O]2(g) -69.93 -72.22 -2.29 [18O]2 + [18O]2(g) -70.03 -72.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22206,14 +21969,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.27 -17.13 -2.86 CH4 + CH4(g) -14.08 -16.94 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.63 -12.78 -3.15 H2 + H2(g) -9.58 -12.73 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.93 -66.82 -2.89 O2 - O[18O](g) -66.63 -69.52 -2.89 O[18O] + O2(g) -64.03 -66.92 -2.89 O2 + O[18O](g) -66.73 -69.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22237,12 +22000,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 86. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -22328,14 +22085,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6543e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5904e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.5543e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22353,16 +22110,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.141 Adjusted to redox equilibrium + pe = -2.158 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.834e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 125 (226 overall) + Iterations = 103 (204 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22374,8 +22131,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.115e-18 - CH4 4.115e-18 4.122e-18 -17.386 -17.385 0.001 (0) +C(-4) 5.683e-18 + CH4 5.683e-18 5.692e-18 -17.245 -17.245 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -22404,13 +22161,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.860e-13 - H2 1.430e-13 1.432e-13 -12.845 -12.844 0.001 (0) +H(0) 3.100e-13 + H2 1.550e-13 1.553e-13 -12.810 -12.809 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.695 -66.694 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.094 -69.093 0.001 (0) -[13C](-4) 4.561e-20 - [13C]H4 4.561e-20 4.569e-20 -19.341 -19.340 0.001 (0) + O2 0.000e+00 0.000e+00 -66.765 -66.764 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.164 -69.163 0.001 (0) +[13C](-4) 6.299e-20 + [13C]H4 6.299e-20 6.310e-20 -19.201 -19.200 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -22429,8 +22186,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.940e-33 - [14C]H4 5.940e-33 5.950e-33 -32.226 -32.225 0.001 (0) +[14C](-4) 8.203e-33 + [14C]H4 8.203e-33 8.217e-33 -32.086 -32.085 0.001 (0) [14C](4) 8.552e-18 H[14C]O3- 6.908e-18 6.320e-18 -17.161 -17.199 -0.039 (0) [14C]O2 1.437e-18 1.440e-18 -17.842 -17.842 0.001 (0) @@ -22459,22 +22216,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.094 -69.093 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.095 -72.094 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.164 -69.163 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.165 -72.164 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.48 -19.34 -2.86 [13C]H4 + [13C]H4(g) -16.34 -19.20 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.74 -23.24 -1.50 [14C][18O]2 - [14C]H4(g) -29.37 -32.23 -2.86 [14C]H4 + [14C]H4(g) -29.23 -32.09 -2.86 [14C]H4 [14C]O2(g) -16.37 -17.84 -1.47 [14C]O2 [14C]O[18O](g) -18.75 -20.54 -1.79 [14C]O[18O] - [18O]2(g) -69.80 -72.09 -2.29 [18O]2 + [18O]2(g) -69.87 -72.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22488,14 +22245,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.52 -17.38 -2.86 CH4 + CH4(g) -14.38 -17.24 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.69 -12.84 -3.15 H2 + H2(g) -9.66 -12.81 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.80 -66.69 -2.89 O2 - O[18O](g) -66.50 -69.39 -2.89 O[18O] + O2(g) -63.87 -66.76 -2.89 O2 + O[18O](g) -66.57 -69.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22604,14 +22361,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6886e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8289e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.1538e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -6.5503e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22629,16 +22386,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.093 Adjusted to redox equilibrium + pe = -2.115 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.834e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 100 + Iterations = 98 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22650,8 +22407,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.714e-18 - CH4 1.714e-18 1.717e-18 -17.766 -17.765 0.001 (0) +C(-4) 2.557e-18 + CH4 2.557e-18 2.561e-18 -17.592 -17.592 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -22680,13 +22437,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.298e-13 - H2 1.149e-13 1.151e-13 -12.940 -12.939 0.001 (0) +H(0) 2.539e-13 + H2 1.270e-13 1.272e-13 -12.896 -12.896 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.504 -66.504 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.903 -68.903 0.001 (0) -[13C](-4) 1.900e-20 - [13C]H4 1.900e-20 1.903e-20 -19.721 -19.721 0.001 (0) + O2 0.000e+00 0.000e+00 -66.591 -66.591 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.990 -68.989 0.001 (0) +[13C](-4) 2.834e-20 + [13C]H4 2.834e-20 2.839e-20 -19.548 -19.547 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -22705,8 +22462,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.279e-33 - [14C]H4 2.279e-33 2.283e-33 -32.642 -32.641 0.001 (0) +[14C](-4) 3.400e-33 + [14C]H4 3.400e-33 3.406e-33 -32.469 -32.468 0.001 (0) [14C](4) 7.878e-18 H[14C]O3- 6.364e-18 5.822e-18 -17.196 -17.235 -0.039 (0) [14C]O2 1.324e-18 1.326e-18 -17.878 -17.877 0.001 (0) @@ -22735,22 +22492,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.903 -68.903 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.904 -71.904 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.990 -68.989 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.991 -71.991 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.86 -19.72 -2.86 [13C]H4 + [13C]H4(g) -16.69 -19.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.77 -23.28 -1.50 [14C][18O]2 - [14C]H4(g) -29.78 -32.64 -2.86 [14C]H4 + [14C]H4(g) -29.61 -32.47 -2.86 [14C]H4 [14C]O2(g) -16.41 -17.88 -1.47 [14C]O2 [14C]O[18O](g) -18.79 -20.58 -1.79 [14C]O[18O] - [18O]2(g) -69.61 -71.90 -2.29 [18O]2 + [18O]2(g) -69.70 -71.99 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -22764,14 +22521,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.91 -17.77 -2.86 CH4 + CH4(g) -14.73 -17.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.79 -12.94 -3.15 H2 + H2(g) -9.75 -12.90 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.61 -66.50 -2.89 O2 - O[18O](g) -66.31 -69.20 -2.89 O[18O] + O2(g) -63.70 -66.59 -2.89 O2 + O[18O](g) -66.40 -69.29 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -22880,14 +22637,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6507e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6557e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.6209e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -22905,16 +22662,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.101 Adjusted to redox equilibrium + pe = -2.110 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.834e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 80 + Iterations = 161 (262 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -22926,8 +22683,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.972e-18 - CH4 1.972e-18 1.975e-18 -17.705 -17.704 0.001 (0) +C(-4) 2.331e-18 + CH4 2.331e-18 2.335e-18 -17.632 -17.632 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -22956,13 +22713,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.379e-13 - H2 1.190e-13 1.192e-13 -12.925 -12.924 0.001 (0) +H(0) 2.481e-13 + H2 1.241e-13 1.243e-13 -12.906 -12.906 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.535 -66.534 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.934 -68.933 0.001 (0) -[13C](-4) 2.185e-20 - [13C]H4 2.185e-20 2.189e-20 -19.660 -19.660 0.001 (0) + O2 0.000e+00 0.000e+00 -66.571 -66.570 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.970 -68.969 0.001 (0) +[13C](-4) 2.584e-20 + [13C]H4 2.584e-20 2.588e-20 -19.588 -19.587 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -22981,8 +22738,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.415e-33 - [14C]H4 2.415e-33 2.419e-33 -32.617 -32.616 0.001 (0) +[14C](-4) 2.855e-33 + [14C]H4 2.855e-33 2.860e-33 -32.544 -32.544 0.001 (0) [14C](4) 7.257e-18 H[14C]O3- 5.862e-18 5.363e-18 -17.232 -17.271 -0.039 (0) [14C]O2 1.220e-18 1.222e-18 -17.914 -17.913 0.001 (0) @@ -23011,22 +22768,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.934 -68.933 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.935 -71.934 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.970 -68.969 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.971 -71.970 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.80 -19.66 -2.86 [13C]H4 + [13C]H4(g) -16.73 -19.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.81 -23.31 -1.50 [14C][18O]2 - [14C]H4(g) -29.76 -32.62 -2.86 [14C]H4 + [14C]H4(g) -29.68 -32.54 -2.86 [14C]H4 [14C]O2(g) -16.44 -17.91 -1.47 [14C]O2 [14C]O[18O](g) -18.83 -20.61 -1.79 [14C]O[18O] - [18O]2(g) -69.64 -71.93 -2.29 [18O]2 + [18O]2(g) -69.68 -71.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23040,14 +22797,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.84 -17.70 -2.86 CH4 + CH4(g) -14.77 -17.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.77 -12.92 -3.15 H2 + H2(g) -9.76 -12.91 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.64 -66.53 -2.89 O2 - O[18O](g) -66.34 -69.23 -2.89 O[18O] + O2(g) -63.68 -66.57 -2.89 O2 + O[18O](g) -66.38 -69.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23156,14 +22913,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6666e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6737e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.2212e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.199e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -9.992e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23181,16 +22938,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.117 Adjusted to redox equilibrium + pe = -2.100 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.834e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 84 + Iterations = 117 (218 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23202,8 +22959,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.636e-18 - CH4 2.636e-18 2.640e-18 -17.579 -17.578 0.001 (0) +C(-4) 1.940e-18 + CH4 1.940e-18 1.943e-18 -17.712 -17.712 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -23232,13 +22989,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.559e-13 - H2 1.279e-13 1.281e-13 -12.893 -12.892 0.001 (0) +H(0) 2.370e-13 + H2 1.185e-13 1.187e-13 -12.926 -12.926 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.598 -66.597 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.997 -68.996 0.001 (0) -[13C](-4) 2.922e-20 - [13C]H4 2.922e-20 2.927e-20 -19.534 -19.534 0.001 (0) + O2 0.000e+00 0.000e+00 -66.531 -66.531 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.930 -68.930 0.001 (0) +[13C](-4) 2.150e-20 + [13C]H4 2.150e-20 2.154e-20 -19.668 -19.667 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -23257,8 +23014,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.975e-33 - [14C]H4 2.975e-33 2.980e-33 -32.527 -32.526 0.001 (0) +[14C](-4) 2.189e-33 + [14C]H4 2.189e-33 2.193e-33 -32.660 -32.659 0.001 (0) [14C](4) 6.686e-18 H[14C]O3- 5.401e-18 4.941e-18 -17.268 -17.306 -0.039 (0) [14C]O2 1.124e-18 1.126e-18 -17.949 -17.949 0.001 (0) @@ -23287,22 +23044,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.997 -68.996 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.998 -71.997 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.930 -68.930 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.931 -71.931 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.67 -19.53 -2.86 [13C]H4 + [13C]H4(g) -16.81 -19.67 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.85 -23.35 -1.50 [14C][18O]2 - [14C]H4(g) -29.67 -32.53 -2.86 [14C]H4 + [14C]H4(g) -29.80 -32.66 -2.86 [14C]H4 [14C]O2(g) -16.48 -17.95 -1.47 [14C]O2 [14C]O[18O](g) -18.86 -20.65 -1.79 [14C]O[18O] - [18O]2(g) -69.71 -72.00 -2.29 [18O]2 + [18O]2(g) -69.64 -71.93 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23316,14 +23073,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.72 -17.58 -2.86 CH4 + CH4(g) -14.85 -17.71 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.74 -12.89 -3.15 H2 + H2(g) -9.78 -12.93 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.70 -66.60 -2.89 O2 - O[18O](g) -66.40 -69.30 -2.89 O[18O] + O2(g) -63.64 -66.53 -2.89 O2 + O[18O](g) -66.34 -69.23 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23432,14 +23189,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.585e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6668e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -5.3291e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 3.1086e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.1038e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.1427e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23457,16 +23214,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.079 Adjusted to redox equilibrium + pe = -2.058 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.834e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 61 + Iterations = 137 (238 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23478,8 +23235,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.314e-18 - CH4 1.314e-18 1.316e-18 -17.881 -17.881 0.001 (0) +C(-4) 9.028e-19 + CH4 9.028e-19 9.043e-19 -18.044 -18.044 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -23508,13 +23265,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.150e-13 - H2 1.075e-13 1.077e-13 -12.969 -12.968 0.001 (0) +H(0) 1.957e-13 + H2 9.787e-14 9.803e-14 -13.009 -13.009 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.447 -66.446 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) -[13C](-4) 1.457e-20 - [13C]H4 1.457e-20 1.459e-20 -19.837 -19.836 0.001 (0) + O2 0.000e+00 0.000e+00 -66.365 -66.364 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.764 -68.763 0.001 (0) +[13C](-4) 1.001e-20 + [13C]H4 1.001e-20 1.002e-20 -20.000 -19.999 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -23533,8 +23290,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.366e-33 - [14C]H4 1.366e-33 1.369e-33 -32.864 -32.864 0.001 (0) +[14C](-4) 9.386e-34 + [14C]H4 9.386e-34 9.401e-34 -33.028 -33.027 0.001 (0) [14C](4) 6.159e-18 H[14C]O3- 4.975e-18 4.552e-18 -17.303 -17.342 -0.039 (0) [14C]O2 1.035e-18 1.037e-18 -17.985 -17.984 0.001 (0) @@ -23563,22 +23320,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.846 -68.845 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.847 -71.846 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.764 -68.763 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.765 -71.764 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.98 -19.84 -2.86 [13C]H4 + [13C]H4(g) -17.14 -20.00 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.88 -23.38 -1.50 [14C][18O]2 - [14C]H4(g) -30.00 -32.86 -2.86 [14C]H4 + [14C]H4(g) -30.17 -33.03 -2.86 [14C]H4 [14C]O2(g) -16.52 -17.98 -1.47 [14C]O2 [14C]O[18O](g) -18.90 -20.68 -1.79 [14C]O[18O] - [18O]2(g) -69.56 -71.85 -2.29 [18O]2 + [18O]2(g) -69.47 -71.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23592,14 +23349,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.02 -17.88 -2.86 CH4 + CH4(g) -15.18 -18.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.82 -12.97 -3.15 H2 + H2(g) -9.86 -13.01 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.55 -66.45 -2.89 O2 - O[18O](g) -66.25 -69.15 -2.89 O[18O] + O2(g) -63.47 -66.36 -2.89 O2 + O[18O](g) -66.17 -69.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23623,12 +23380,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 91. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -23714,14 +23465,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6089e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7569e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -23739,16 +23490,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.096 Adjusted to redox equilibrium + pe = -2.076 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.834e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 58 (159 overall) + Iterations = 139 (240 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -23760,8 +23511,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.788e-18 - CH4 1.788e-18 1.791e-18 -17.748 -17.747 0.001 (0) +C(-4) 1.248e-18 + CH4 1.248e-18 1.251e-18 -17.904 -17.903 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -23790,13 +23541,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.322e-13 - H2 1.161e-13 1.163e-13 -12.935 -12.934 0.001 (0) +H(0) 2.123e-13 + H2 1.061e-13 1.063e-13 -12.974 -12.973 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.514 -66.513 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.913 -68.912 0.001 (0) -[13C](-4) 1.982e-20 - [13C]H4 1.982e-20 1.985e-20 -19.703 -19.702 0.001 (0) + O2 0.000e+00 0.000e+00 -66.436 -66.435 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.835 -68.834 0.001 (0) +[13C](-4) 1.384e-20 + [13C]H4 1.384e-20 1.386e-20 -19.859 -19.858 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -23815,8 +23566,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.713e-33 - [14C]H4 1.713e-33 1.715e-33 -32.766 -32.766 0.001 (0) +[14C](-4) 1.196e-33 + [14C]H4 1.196e-33 1.198e-33 -32.922 -32.922 0.001 (0) [14C](4) 5.674e-18 H[14C]O3- 4.583e-18 4.193e-18 -17.339 -17.377 -0.039 (0) [14C]O2 9.537e-19 9.553e-19 -18.021 -18.020 0.001 (0) @@ -23845,22 +23596,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.913 -68.912 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.914 -71.913 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.835 -68.834 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.836 -71.835 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.84 -19.70 -2.86 [13C]H4 + [13C]H4(g) -17.00 -19.86 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.92 -23.42 -1.50 [14C][18O]2 - [14C]H4(g) -29.91 -32.77 -2.86 [14C]H4 + [14C]H4(g) -30.06 -32.92 -2.86 [14C]H4 [14C]O2(g) -16.55 -18.02 -1.47 [14C]O2 [14C]O[18O](g) -18.93 -20.72 -1.79 [14C]O[18O] - [18O]2(g) -69.62 -71.91 -2.29 [18O]2 + [18O]2(g) -69.54 -71.83 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -23874,14 +23625,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.89 -17.75 -2.86 CH4 + CH4(g) -15.04 -17.90 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.78 -12.93 -3.15 H2 + H2(g) -9.82 -12.97 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.62 -66.51 -2.89 O2 - O[18O](g) -66.32 -69.21 -2.89 O[18O] + O2(g) -63.54 -66.43 -2.89 O2 + O[18O](g) -66.24 -69.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -23967,7 +23718,7 @@ Calcite 5.00e-04 R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil R(13C) CO2(aq) 1.10846e-02 -8.5507 permil - R(14C) CO2(aq) 8.82289e-16 0.075032 pmc + R(14C) CO2(aq) 8.82290e-16 0.075032 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9858 permil R(13C) HCO3- 1.11810e-02 0.074756 permil @@ -23976,10 +23727,10 @@ Calcite 5.00e-04 R(13C) CO3-2 1.11650e-02 -1.3604 permil R(14C) CO3-2 8.95133e-16 0.076124 pmc R(13C) CH4(aq) 1.10846e-02 -8.5507 permil - R(14C) CH4(aq) 8.82289e-16 0.075032 pmc + R(14C) CH4(aq) 8.82290e-16 0.075032 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.12032e-02 2.0556 permil - R(14C) Calcite 9.01267e-16 0.076646 pmc + R(14C) Calcite 9.01268e-16 0.076646 pmc --------------------------------Isotope Alphas--------------------------------- @@ -23990,14 +23741,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7676e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7083e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.3307e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -4.996e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.1102e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.6209e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24015,16 +23766,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.073 Adjusted to redox equilibrium + pe = -2.067 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 55 + Iterations = 50 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24036,8 +23787,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.170e-18 - CH4 1.170e-18 1.172e-18 -17.932 -17.931 0.001 (0) +C(-4) 1.048e-18 + CH4 1.048e-18 1.050e-18 -17.980 -17.979 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -24066,13 +23817,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.089e-13 - H2 1.044e-13 1.046e-13 -12.981 -12.980 0.001 (0) +H(0) 2.032e-13 + H2 1.016e-13 1.018e-13 -12.993 -12.992 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.422 -66.421 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.821 -68.820 0.001 (0) -[13C](-4) 1.297e-20 - [13C]H4 1.297e-20 1.299e-20 -19.887 -19.886 0.001 (0) + O2 0.000e+00 0.000e+00 -66.398 -66.397 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.797 -68.796 0.001 (0) +[13C](-4) 1.162e-20 + [13C]H4 1.162e-20 1.164e-20 -19.935 -19.934 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -24091,8 +23842,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.033e-33 - [14C]H4 1.033e-33 1.034e-33 -32.986 -32.985 0.001 (0) +[14C](-4) 9.249e-34 + [14C]H4 9.249e-34 9.264e-34 -33.034 -33.033 0.001 (0) [14C](4) 5.227e-18 H[14C]O3- 4.222e-18 3.863e-18 -17.374 -17.413 -0.039 (0) [14C]O2 8.786e-19 8.800e-19 -18.056 -18.056 0.001 (0) @@ -24121,22 +23872,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.821 -68.820 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.822 -71.821 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.797 -68.796 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.798 -71.797 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -17.03 -19.89 -2.86 [13C]H4 + [13C]H4(g) -17.07 -19.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.95 -23.46 -1.50 [14C][18O]2 - [14C]H4(g) -30.13 -32.99 -2.86 [14C]H4 + [14C]H4(g) -30.17 -33.03 -2.86 [14C]H4 [14C]O2(g) -16.59 -18.06 -1.47 [14C]O2 [14C]O[18O](g) -18.97 -20.76 -1.79 [14C]O[18O] - [18O]2(g) -69.53 -71.82 -2.29 [18O]2 + [18O]2(g) -69.51 -71.80 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24150,14 +23901,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -15.07 -17.93 -2.86 CH4 + CH4(g) -15.12 -17.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.83 -12.98 -3.15 H2 + H2(g) -9.84 -12.99 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.53 -66.42 -2.89 O2 - O[18O](g) -66.23 -69.12 -2.89 O[18O] + O2(g) -63.50 -66.40 -2.89 O2 + O[18O](g) -66.20 -69.10 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24266,14 +24017,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5781e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7762e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.107e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24291,16 +24042,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.109 Adjusted to redox equilibrium + pe = -2.122 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 64 + Iterations = 87 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24312,8 +24063,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.300e-18 - CH4 2.300e-18 2.303e-18 -17.638 -17.638 0.001 (0) +C(-4) 2.934e-18 + CH4 2.934e-18 2.939e-18 -17.532 -17.532 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -24342,13 +24093,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.473e-13 - H2 1.236e-13 1.238e-13 -12.908 -12.907 0.001 (0) +H(0) 2.628e-13 + H2 1.314e-13 1.316e-13 -12.881 -12.881 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.568 -66.567 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -68.967 -68.966 0.001 (0) -[13C](-4) 2.549e-20 - [13C]H4 2.549e-20 2.553e-20 -19.594 -19.593 0.001 (0) + O2 0.000e+00 0.000e+00 -66.621 -66.620 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.020 -69.019 0.001 (0) +[13C](-4) 3.253e-20 + [13C]H4 3.253e-20 3.258e-20 -19.488 -19.487 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -24367,8 +24118,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.869e-33 - [14C]H4 1.869e-33 1.872e-33 -32.728 -32.728 0.001 (0) +[14C](-4) 2.385e-33 + [14C]H4 2.385e-33 2.389e-33 -32.623 -32.622 0.001 (0) [14C](4) 4.815e-18 H[14C]O3- 3.890e-18 3.559e-18 -17.410 -17.449 -0.039 (0) [14C]O2 8.094e-19 8.107e-19 -18.092 -18.091 0.001 (0) @@ -24397,22 +24148,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -68.967 -68.966 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -71.968 -71.968 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.020 -69.019 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.021 -72.020 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.73 -19.59 -2.86 [13C]H4 + [13C]H4(g) -16.63 -19.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -21.99 -23.49 -1.50 [14C][18O]2 - [14C]H4(g) -29.87 -32.73 -2.86 [14C]H4 + [14C]H4(g) -29.76 -32.62 -2.86 [14C]H4 [14C]O2(g) -16.62 -18.09 -1.47 [14C]O2 [14C]O[18O](g) -19.00 -20.79 -1.79 [14C]O[18O] - [18O]2(g) -69.68 -71.97 -2.29 [18O]2 + [18O]2(g) -69.73 -72.02 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24426,14 +24177,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.78 -17.64 -2.86 CH4 + CH4(g) -14.67 -17.53 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.76 -12.91 -3.15 H2 + H2(g) -9.73 -12.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.68 -66.57 -2.89 O2 - O[18O](g) -66.38 -69.27 -2.89 O[18O] + O2(g) -63.73 -66.62 -2.89 O2 + O[18O](g) -66.43 -69.32 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24542,14 +24293,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7839e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.2157e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.4377e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.1078e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.3283e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24567,16 +24318,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.118 Adjusted to redox equilibrium + pe = -2.146 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 97 + Iterations = 114 (215 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24588,8 +24339,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.727e-18 - CH4 2.727e-18 2.732e-18 -17.564 -17.564 0.001 (0) +C(-4) 4.572e-18 + CH4 4.572e-18 4.579e-18 -17.340 -17.339 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -24618,13 +24369,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.580e-13 - H2 1.290e-13 1.292e-13 -12.889 -12.889 0.001 (0) +H(0) 2.936e-13 + H2 1.468e-13 1.471e-13 -12.833 -12.833 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.605 -66.605 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.004 -69.004 0.001 (0) -[13C](-4) 3.023e-20 - [13C]H4 3.023e-20 3.028e-20 -19.520 -19.519 0.001 (0) + O2 0.000e+00 0.000e+00 -66.717 -66.717 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.116 -69.116 0.001 (0) +[13C](-4) 5.067e-20 + [13C]H4 5.067e-20 5.076e-20 -19.295 -19.294 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -24643,8 +24394,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.042e-33 - [14C]H4 2.042e-33 2.046e-33 -32.690 -32.689 0.001 (0) +[14C](-4) 3.423e-33 + [14C]H4 3.423e-33 3.429e-33 -32.466 -32.465 0.001 (0) [14C](4) 4.436e-18 H[14C]O3- 3.583e-18 3.278e-18 -17.446 -17.484 -0.039 (0) [14C]O2 7.456e-19 7.468e-19 -18.127 -18.127 0.001 (0) @@ -24673,22 +24424,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.004 -69.004 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.005 -72.005 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.116 -69.116 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.117 -72.117 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.66 -19.52 -2.86 [13C]H4 + [13C]H4(g) -16.43 -19.29 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.02 -23.53 -1.50 [14C][18O]2 - [14C]H4(g) -29.83 -32.69 -2.86 [14C]H4 + [14C]H4(g) -29.60 -32.46 -2.86 [14C]H4 [14C]O2(g) -16.66 -18.13 -1.47 [14C]O2 [14C]O[18O](g) -19.04 -20.83 -1.79 [14C]O[18O] - [18O]2(g) -69.71 -72.00 -2.29 [18O]2 + [18O]2(g) -69.83 -72.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24702,14 +24453,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.70 -17.56 -2.86 CH4 + CH4(g) -14.48 -17.34 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.74 -12.89 -3.15 H2 + H2(g) -9.68 -12.83 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.71 -66.60 -2.89 O2 - O[18O](g) -66.41 -69.30 -2.89 O[18O] + O2(g) -63.82 -66.72 -2.89 O2 + O[18O](g) -66.52 -69.42 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -24733,12 +24484,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 95. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -24824,14 +24569,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7333e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.66e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.5321e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.1038e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -24849,16 +24594,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.160 Adjusted to redox equilibrium + pe = -2.154 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 82 (183 overall) + Iterations = 70 (171 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -24870,8 +24615,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 5.816e-18 - CH4 5.816e-18 5.826e-18 -17.235 -17.235 0.001 (0) +C(-4) 5.276e-18 + CH4 5.276e-18 5.284e-18 -17.278 -17.277 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -24900,13 +24645,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.118e-13 - H2 1.559e-13 1.562e-13 -12.807 -12.806 0.001 (0) +H(0) 3.043e-13 + H2 1.522e-13 1.524e-13 -12.818 -12.817 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.770 -66.769 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.169 -69.168 0.001 (0) -[13C](-4) 6.447e-20 - [13C]H4 6.447e-20 6.458e-20 -19.191 -19.190 0.001 (0) + O2 0.000e+00 0.000e+00 -66.749 -66.748 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.147 -69.147 0.001 (0) +[13C](-4) 5.848e-20 + [13C]H4 5.848e-20 5.857e-20 -19.233 -19.232 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -24925,8 +24670,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.012e-33 - [14C]H4 4.012e-33 4.019e-33 -32.397 -32.396 0.001 (0) +[14C](-4) 3.639e-33 + [14C]H4 3.639e-33 3.645e-33 -32.439 -32.438 0.001 (0) [14C](4) 4.087e-18 H[14C]O3- 3.301e-18 3.020e-18 -17.481 -17.520 -0.039 (0) [14C]O2 6.869e-19 6.880e-19 -18.163 -18.162 0.001 (0) @@ -24955,22 +24700,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.169 -69.168 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.170 -72.169 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.147 -69.147 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.149 -72.148 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.33 -19.19 -2.86 [13C]H4 + [13C]H4(g) -16.37 -19.23 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.06 -23.56 -1.50 [14C][18O]2 - [14C]H4(g) -29.54 -32.40 -2.86 [14C]H4 + [14C]H4(g) -29.58 -32.44 -2.86 [14C]H4 [14C]O2(g) -16.69 -18.16 -1.47 [14C]O2 [14C]O[18O](g) -19.08 -20.86 -1.79 [14C]O[18O] - [18O]2(g) -69.88 -72.17 -2.29 [18O]2 + [18O]2(g) -69.86 -72.15 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -24984,14 +24729,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.37 -17.23 -2.86 CH4 + CH4(g) -14.42 -17.28 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.66 -12.81 -3.15 H2 + H2(g) -9.67 -12.82 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.88 -66.77 -2.89 O2 - O[18O](g) -66.58 -69.47 -2.89 O[18O] + O2(g) -63.86 -66.75 -2.89 O2 + O[18O](g) -66.56 -69.45 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25015,12 +24760,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 96. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25106,14 +24845,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6745e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8059e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.0436e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -1.8763e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.9936e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1768e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25131,16 +24870,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.144 Adjusted to redox equilibrium + pe = -2.138 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 105 (206 overall) + Iterations = 112 (213 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25152,8 +24891,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.373e-18 - CH4 4.373e-18 4.380e-18 -17.359 -17.359 0.001 (0) +C(-4) 3.936e-18 + CH4 3.936e-18 3.943e-18 -17.405 -17.404 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -25182,13 +24921,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.904e-13 - H2 1.452e-13 1.454e-13 -12.838 -12.837 0.001 (0) +H(0) 2.828e-13 + H2 1.414e-13 1.417e-13 -12.849 -12.849 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.708 -66.707 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.107 -69.106 0.001 (0) -[13C](-4) 4.847e-20 - [13C]H4 4.847e-20 4.855e-20 -19.315 -19.314 0.001 (0) + O2 0.000e+00 0.000e+00 -66.685 -66.684 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.084 -69.083 0.001 (0) +[13C](-4) 4.363e-20 + [13C]H4 4.363e-20 4.371e-20 -19.360 -19.359 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -25207,8 +24946,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 2.779e-33 - [14C]H4 2.779e-33 2.783e-33 -32.556 -32.555 0.001 (0) +[14C](-4) 2.501e-33 + [14C]H4 2.501e-33 2.506e-33 -32.602 -32.601 0.001 (0) [14C](4) 3.765e-18 H[14C]O3- 3.041e-18 2.782e-18 -17.517 -17.556 -0.039 (0) [14C]O2 6.328e-19 6.338e-19 -18.199 -18.198 0.001 (0) @@ -25237,22 +24976,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.107 -69.106 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.108 -72.107 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.084 -69.083 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.085 -72.084 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.45 -19.31 -2.86 [13C]H4 + [13C]H4(g) -16.50 -19.36 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.09 -23.60 -1.50 [14C][18O]2 - [14C]H4(g) -29.70 -32.56 -2.86 [14C]H4 + [14C]H4(g) -29.74 -32.60 -2.86 [14C]H4 [14C]O2(g) -16.73 -18.20 -1.47 [14C]O2 [14C]O[18O](g) -19.11 -20.90 -1.79 [14C]O[18O] - [18O]2(g) -69.82 -72.11 -2.29 [18O]2 + [18O]2(g) -69.79 -72.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25266,14 +25005,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.50 -17.36 -2.86 CH4 + CH4(g) -14.54 -17.40 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.69 -12.84 -3.15 H2 + H2(g) -9.70 -12.85 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.81 -66.71 -2.89 O2 - O[18O](g) -66.51 -69.41 -2.89 O[18O] + O2(g) -63.79 -66.68 -2.89 O2 + O[18O](g) -66.49 -69.38 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25382,14 +25121,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8087e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6693e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 3.9968e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 9.3259e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25407,16 +25146,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.167 Adjusted to redox equilibrium + pe = -2.171 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 98 + Iterations = 103 (204 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25428,8 +25167,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 6.711e-18 - CH4 6.711e-18 6.722e-18 -17.173 -17.172 0.001 (0) +C(-4) 7.243e-18 + CH4 7.243e-18 7.255e-18 -17.140 -17.139 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -25458,13 +25197,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.232e-13 - H2 1.616e-13 1.619e-13 -12.792 -12.791 0.001 (0) +H(0) 3.294e-13 + H2 1.647e-13 1.650e-13 -12.783 -12.783 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.801 -66.800 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.200 -69.199 0.001 (0) -[13C](-4) 7.439e-20 - [13C]H4 7.439e-20 7.451e-20 -19.128 -19.128 0.001 (0) + O2 0.000e+00 0.000e+00 -66.817 -66.817 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.216 -69.216 0.001 (0) +[13C](-4) 8.029e-20 + [13C]H4 8.029e-20 8.042e-20 -19.095 -19.095 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -25483,8 +25222,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.929e-33 - [14C]H4 3.929e-33 3.935e-33 -32.406 -32.405 0.001 (0) +[14C](-4) 4.240e-33 + [14C]H4 4.240e-33 4.247e-33 -32.373 -32.372 0.001 (0) [14C](4) 3.468e-18 H[14C]O3- 2.801e-18 2.563e-18 -17.553 -17.591 -0.039 (0) [14C]O2 5.829e-19 5.839e-19 -18.234 -18.234 0.001 (0) @@ -25513,22 +25252,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.200 -69.199 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.201 -72.200 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.216 -69.216 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.217 -72.217 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.27 -19.13 -2.86 [13C]H4 + [13C]H4(g) -16.23 -19.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.13 -23.63 -1.50 [14C][18O]2 - [14C]H4(g) -29.55 -32.41 -2.86 [14C]H4 + [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 [14C]O2(g) -16.77 -18.23 -1.47 [14C]O2 [14C]O[18O](g) -19.15 -20.93 -1.79 [14C]O[18O] - [18O]2(g) -69.91 -72.20 -2.29 [18O]2 + [18O]2(g) -69.93 -72.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25542,14 +25281,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.31 -17.17 -2.86 CH4 + CH4(g) -14.28 -17.14 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.64 -12.79 -3.15 H2 + H2(g) -9.63 -12.78 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.91 -66.80 -2.89 O2 - O[18O](g) -66.61 -69.50 -2.89 O[18O] + O2(g) -63.92 -66.82 -2.89 O2 + O[18O](g) -66.62 -69.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25573,18 +25312,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - -WARNING: Maximum iterations exceeded, 200 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying increased tolerance 1e-14 ... - Using solution 1. Solution after simulation 98. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25670,14 +25397,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6593e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5878e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.8818e-13 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.1427e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 5.9952e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.7764e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25695,16 +25422,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.188 Adjusted to redox equilibrium + pe = -2.182 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 115 (417 overall) + Iterations = 106 (207 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25716,8 +25443,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.738e-18 - CH4 9.738e-18 9.754e-18 -17.012 -17.011 0.001 (0) +C(-4) 8.863e-18 + CH4 8.863e-18 8.877e-18 -17.052 -17.052 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -25746,13 +25473,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.547e-13 - H2 1.774e-13 1.777e-13 -12.751 -12.750 0.001 (0) +H(0) 3.465e-13 + H2 1.732e-13 1.735e-13 -12.761 -12.761 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.882 -66.881 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.281 -69.280 0.001 (0) -[13C](-4) 1.079e-19 - [13C]H4 1.079e-19 1.081e-19 -18.967 -18.966 0.001 (0) + O2 0.000e+00 0.000e+00 -66.861 -66.860 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.260 -69.259 0.001 (0) +[13C](-4) 9.824e-20 + [13C]H4 9.824e-20 9.840e-20 -19.008 -19.007 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -25771,8 +25498,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.093e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 5.252e-33 - [14C]H4 5.252e-33 5.260e-33 -32.280 -32.279 0.001 (0) +[14C](-4) 4.779e-33 + [14C]H4 4.779e-33 4.787e-33 -32.321 -32.320 0.001 (0) [14C](4) 3.195e-18 H[14C]O3- 2.581e-18 2.361e-18 -17.588 -17.627 -0.039 (0) [14C]O2 5.370e-19 5.379e-19 -18.270 -18.269 0.001 (0) @@ -25801,22 +25528,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.281 -69.280 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.282 -72.281 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.260 -69.259 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.261 -72.260 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -16.11 -18.97 -2.86 [13C]H4 + [13C]H4(g) -16.15 -19.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.17 -23.67 -1.50 [14C][18O]2 - [14C]H4(g) -29.42 -32.28 -2.86 [14C]H4 + [14C]H4(g) -29.46 -32.32 -2.86 [14C]H4 [14C]O2(g) -16.80 -18.27 -1.47 [14C]O2 [14C]O[18O](g) -19.18 -20.97 -1.79 [14C]O[18O] - [18O]2(g) -69.99 -72.28 -2.29 [18O]2 + [18O]2(g) -69.97 -72.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -25830,14 +25557,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -14.15 -17.01 -2.86 CH4 + CH4(g) -14.19 -17.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.60 -12.75 -3.15 H2 + H2(g) -9.61 -12.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -63.99 -66.88 -2.89 O2 - O[18O](g) -66.69 -69.58 -2.89 O[18O] + O2(g) -63.97 -66.86 -2.89 O2 + O[18O](g) -66.67 -69.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -25861,12 +25588,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 99. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -25924,7 +25645,7 @@ Calcite 5.00e-04 R(18O) 1.99521e-03 -4.9833 permil R(13C) 1.11646e-02 -1.3971 permil - R(14C) 5.03991e-16 0.042861 pmc + R(14C) 5.03992e-16 0.042861 pmc R(18O) H2O(l) 1.99520e-03 -4.9848 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil @@ -25952,14 +25673,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5585e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6924e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.7764e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 0 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -25977,16 +25698,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.243 Adjusted to redox equilibrium + pe = -2.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 112 (213 overall) + Iterations = 91 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -25998,8 +25719,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.686e-17 - CH4 2.686e-17 2.691e-17 -16.571 -16.570 0.001 (0) +C(-4) 2.189e-17 + CH4 2.189e-17 2.192e-17 -16.660 -16.659 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -26028,13 +25749,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.572e-13 - H2 2.286e-13 2.290e-13 -12.641 -12.640 0.001 (0) +H(0) 4.343e-13 + H2 2.172e-13 2.175e-13 -12.663 -12.663 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.102 -67.101 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.501 -69.500 0.001 (0) -[13C](-4) 2.978e-19 - [13C]H4 2.978e-19 2.983e-19 -18.526 -18.525 0.001 (0) + O2 0.000e+00 0.000e+00 -67.057 -67.057 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.456 -69.456 0.001 (0) +[13C](-4) 2.426e-19 + [13C]H4 2.426e-19 2.430e-19 -18.615 -18.614 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -26053,8 +25774,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.335e-32 - [14C]H4 1.335e-32 1.337e-32 -31.875 -31.874 0.001 (0) +[14C](-4) 1.087e-32 + [14C]H4 1.087e-32 1.089e-32 -31.964 -31.963 0.001 (0) [14C](4) 2.943e-18 H[14C]O3- 2.377e-18 2.175e-18 -17.624 -17.663 -0.039 (0) [14C]O2 4.947e-19 4.955e-19 -18.306 -18.305 0.001 (0) @@ -26083,22 +25804,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.501 -69.500 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.502 -72.501 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.456 -69.456 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.457 -72.457 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.67 -18.53 -2.86 [13C]H4 + [13C]H4(g) -15.75 -18.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.20 -23.70 -1.50 [14C][18O]2 - [14C]H4(g) -29.01 -31.87 -2.86 [14C]H4 + [14C]H4(g) -29.10 -31.96 -2.86 [14C]H4 [14C]O2(g) -16.84 -18.30 -1.47 [14C]O2 [14C]O[18O](g) -19.22 -21.00 -1.79 [14C]O[18O] - [18O]2(g) -70.21 -72.50 -2.29 [18O]2 + [18O]2(g) -70.17 -72.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26112,14 +25833,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.71 -16.57 -2.86 CH4 + CH4(g) -13.80 -16.66 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 + H2(g) -9.51 -12.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.21 -67.10 -2.89 O2 - O[18O](g) -66.91 -69.80 -2.89 O[18O] + O2(g) -64.16 -67.06 -2.89 O2 + O[18O](g) -66.86 -69.76 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26228,14 +25949,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6269e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7084e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -5.9952e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26253,16 +25974,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.244 Adjusted to redox equilibrium + pe = -2.233 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.467e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 63 + Iterations = 74 (175 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26274,8 +25995,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 2.776e-17 - CH4 2.776e-17 2.781e-17 -16.557 -16.556 0.001 (0) +C(-4) 2.260e-17 + CH4 2.260e-17 2.264e-17 -16.646 -16.645 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -26304,13 +26025,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.609e-13 - H2 2.305e-13 2.308e-13 -12.637 -12.637 0.001 (0) +H(0) 4.378e-13 + H2 2.189e-13 2.193e-13 -12.660 -12.659 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.109 -67.108 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.508 -69.507 0.001 (0) -[13C](-4) 3.077e-19 - [13C]H4 3.077e-19 3.082e-19 -18.512 -18.511 0.001 (0) + O2 0.000e+00 0.000e+00 -67.064 -67.064 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.463 -69.463 0.001 (0) +[13C](-4) 2.506e-19 + [13C]H4 2.506e-19 2.510e-19 -18.601 -18.600 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -26329,8 +26050,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.270e-32 - [14C]H4 1.270e-32 1.273e-32 -31.896 -31.895 0.001 (0) +[14C](-4) 1.034e-32 + [14C]H4 1.034e-32 1.036e-32 -31.985 -31.985 0.001 (0) [14C](4) 2.711e-18 H[14C]O3- 2.190e-18 2.004e-18 -17.660 -17.698 -0.039 (0) [14C]O2 4.557e-19 4.565e-19 -18.341 -18.341 0.001 (0) @@ -26359,22 +26080,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.508 -69.507 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.509 -72.508 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.463 -69.463 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.464 -72.464 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.65 -18.51 -2.86 [13C]H4 + [13C]H4(g) -15.74 -18.60 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.24 -23.74 -1.50 [14C][18O]2 - [14C]H4(g) -29.04 -31.90 -2.86 [14C]H4 + [14C]H4(g) -29.12 -31.98 -2.86 [14C]H4 [14C]O2(g) -16.87 -18.34 -1.47 [14C]O2 [14C]O[18O](g) -19.25 -21.04 -1.79 [14C]O[18O] - [18O]2(g) -70.22 -72.51 -2.29 [18O]2 + [18O]2(g) -70.17 -72.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26388,14 +26109,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.70 -16.56 -2.86 CH4 + CH4(g) -13.79 -16.65 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.49 -12.64 -3.15 H2 + H2(g) -9.51 -12.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.22 -67.11 -2.89 O2 - O[18O](g) -66.92 -69.81 -2.89 O[18O] + O2(g) -64.17 -67.06 -2.89 O2 + O[18O](g) -66.87 -69.76 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26419,12 +26140,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 101. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -26490,7 +26205,7 @@ Calcite 5.00e-04 R(14C) CO2(aq) 4.21613e-16 0.035855 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99520e-03 -4.9846 permil - R(13C) HCO3- 1.11811e-02 0.083255 permil + R(13C) HCO3- 1.11811e-02 0.083254 permil R(14C) HCO3- 4.28981e-16 0.036481 pmc R(18O) CO3-2 1.99520e-03 -4.9846 permil R(13C) CO3-2 1.11651e-02 -1.352 permil @@ -26510,14 +26225,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.2196e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6813e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7832e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 4.885e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 5.9952e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26535,16 +26250,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.273 Adjusted to redox equilibrium + pe = -2.269 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 115 (216 overall) + Iterations = 51 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26556,8 +26271,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 4.735e-17 - CH4 4.735e-17 4.743e-17 -16.325 -16.324 0.001 (0) +C(-4) 4.329e-17 + CH4 4.329e-17 4.336e-17 -16.364 -16.363 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -26586,13 +26301,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.267e-13 - H2 2.634e-13 2.638e-13 -12.579 -12.579 0.001 (0) +H(0) 5.151e-13 + H2 2.575e-13 2.580e-13 -12.589 -12.588 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.225 -67.224 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.624 -69.623 0.001 (0) -[13C](-4) 5.248e-19 - [13C]H4 5.248e-19 5.257e-19 -18.280 -18.279 0.001 (0) + O2 0.000e+00 0.000e+00 -67.206 -67.205 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.605 -69.604 0.001 (0) +[13C](-4) 4.798e-19 + [13C]H4 4.798e-19 4.806e-19 -18.319 -18.318 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -26611,8 +26326,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 1.996e-32 - [14C]H4 1.996e-32 2.000e-32 -31.700 -31.699 0.001 (0) +[14C](-4) 1.825e-32 + [14C]H4 1.825e-32 1.828e-32 -31.739 -31.738 0.001 (0) [14C](4) 2.498e-18 H[14C]O3- 2.018e-18 1.846e-18 -17.695 -17.734 -0.039 (0) [14C]O2 4.198e-19 4.205e-19 -18.377 -18.376 0.001 (0) @@ -26641,22 +26356,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.624 -69.623 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.625 -72.624 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.605 -69.604 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.606 -72.605 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.42 -18.28 -2.86 [13C]H4 + [13C]H4(g) -15.46 -18.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.27 -23.78 -1.50 [14C][18O]2 - [14C]H4(g) -28.84 -31.70 -2.86 [14C]H4 + [14C]H4(g) -28.88 -31.74 -2.86 [14C]H4 [14C]O2(g) -16.91 -18.38 -1.47 [14C]O2 [14C]O[18O](g) -19.29 -21.08 -1.79 [14C]O[18O] - [18O]2(g) -70.33 -72.62 -2.29 [18O]2 + [18O]2(g) -70.31 -72.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26670,14 +26385,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.46 -16.32 -2.86 CH4 + CH4(g) -13.50 -16.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.43 -12.58 -3.15 H2 + H2(g) -9.44 -12.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.33 -67.22 -2.89 O2 - O[18O](g) -67.03 -69.92 -2.89 O[18O] + O2(g) -64.31 -67.20 -2.89 O2 + O[18O](g) -67.01 -69.90 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26701,12 +26416,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 102. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -26792,14 +26501,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.635e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6693e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 4.4409e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.0436e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -26817,16 +26526,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.309 Adjusted to redox equilibrium + pe = -2.300 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.468e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 75 (176 overall) + Iterations = 159 (260 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -26838,8 +26547,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.146e-17 - CH4 9.146e-17 9.161e-17 -16.039 -16.038 0.001 (0) +C(-4) 7.737e-17 + CH4 7.737e-17 7.750e-17 -16.111 -16.111 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -26868,13 +26577,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.210e-13 - H2 3.105e-13 3.110e-13 -12.508 -12.507 0.001 (0) +H(0) 5.955e-13 + H2 2.978e-13 2.983e-13 -12.526 -12.525 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.368 -67.367 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.767 -69.766 0.001 (0) -[13C](-4) 1.014e-18 - [13C]H4 1.014e-18 1.015e-18 -17.994 -17.993 0.001 (0) + O2 0.000e+00 0.000e+00 -67.332 -67.331 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.731 -69.730 0.001 (0) +[13C](-4) 8.577e-19 + [13C]H4 8.577e-19 8.591e-19 -18.067 -18.066 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -26893,8 +26602,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.552e-32 - [14C]H4 3.552e-32 3.558e-32 -31.449 -31.449 0.001 (0) +[14C](-4) 3.005e-32 + [14C]H4 3.005e-32 3.010e-32 -31.522 -31.521 0.001 (0) [14C](4) 2.301e-18 H[14C]O3- 1.859e-18 1.701e-18 -17.731 -17.769 -0.039 (0) [14C]O2 3.868e-19 3.874e-19 -18.413 -18.412 0.001 (0) @@ -26923,22 +26632,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.767 -69.766 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.768 -72.767 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.731 -69.730 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.732 -72.731 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.13 -17.99 -2.86 [13C]H4 + [13C]H4(g) -15.21 -18.07 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.31 -23.81 -1.50 [14C][18O]2 - [14C]H4(g) -28.59 -31.45 -2.86 [14C]H4 + [14C]H4(g) -28.66 -31.52 -2.86 [14C]H4 [14C]O2(g) -16.94 -18.41 -1.47 [14C]O2 [14C]O[18O](g) -19.32 -21.11 -1.79 [14C]O[18O] - [18O]2(g) -70.48 -72.77 -2.29 [18O]2 + [18O]2(g) -70.44 -72.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -26952,14 +26661,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.18 -16.04 -2.86 CH4 + CH4(g) -13.25 -16.11 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.36 -12.51 -3.15 H2 + H2(g) -9.38 -12.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.47 -67.37 -2.89 O2 - O[18O](g) -67.17 -70.07 -2.89 O[18O] + O2(g) -64.44 -67.33 -2.89 O2 + O[18O](g) -67.14 -70.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -26983,12 +26692,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 103. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -27074,14 +26777,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5581e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6439e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.954e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.5432e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27099,16 +26802,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.318 Adjusted to redox equilibrium + pe = -2.294 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.471e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 125 (226 overall) + Iterations = 48 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27120,8 +26823,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.086e-16 - CH4 1.086e-16 1.088e-16 -15.964 -15.964 0.001 (0) +C(-4) 6.950e-17 + CH4 6.950e-17 6.961e-17 -16.158 -16.157 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -27150,13 +26853,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.482e-13 - H2 3.241e-13 3.246e-13 -12.489 -12.489 0.001 (0) +H(0) 5.798e-13 + H2 2.899e-13 2.904e-13 -12.538 -12.537 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.405 -67.405 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.804 -69.804 0.001 (0) -[13C](-4) 1.204e-18 - [13C]H4 1.204e-18 1.206e-18 -17.920 -17.919 0.001 (0) + O2 0.000e+00 0.000e+00 -67.308 -67.308 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.707 -69.707 0.001 (0) +[13C](-4) 7.704e-19 + [13C]H4 7.704e-19 7.717e-19 -18.113 -18.113 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -27175,8 +26878,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.885e-32 - [14C]H4 3.885e-32 3.891e-32 -31.411 -31.410 0.001 (0) +[14C](-4) 2.487e-32 + [14C]H4 2.487e-32 2.491e-32 -31.604 -31.604 0.001 (0) [14C](4) 2.120e-18 H[14C]O3- 1.712e-18 1.567e-18 -17.766 -17.805 -0.039 (0) [14C]O2 3.563e-19 3.569e-19 -18.448 -18.447 0.001 (0) @@ -27205,22 +26908,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.804 -69.804 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.805 -72.805 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.707 -69.707 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.708 -72.708 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.06 -17.92 -2.86 [13C]H4 + [13C]H4(g) -15.25 -18.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.34 -23.85 -1.50 [14C][18O]2 - [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 + [14C]H4(g) -28.74 -31.60 -2.86 [14C]H4 [14C]O2(g) -16.98 -18.45 -1.47 [14C]O2 [14C]O[18O](g) -19.36 -21.15 -1.79 [14C]O[18O] - [18O]2(g) -70.51 -72.80 -2.29 [18O]2 + [18O]2(g) -70.42 -72.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27234,14 +26937,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.10 -15.96 -2.86 CH4 + CH4(g) -13.30 -16.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.34 -12.49 -3.15 H2 + H2(g) -9.39 -12.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.51 -67.40 -2.89 O2 - O[18O](g) -67.21 -70.10 -2.89 O[18O] + O2(g) -64.42 -67.31 -2.89 O2 + O[18O](g) -67.12 -70.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27265,12 +26968,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying reduced tolerance 1e-16 ... - Using solution 1. Solution after simulation 104. Using solid solution assemblage 1. With [14C] Using reaction 1. @@ -27356,14 +27053,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5767e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6609e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 -7.2164e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 -2.9976e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.1324e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27381,16 +27078,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.310 Adjusted to redox equilibrium + pe = -2.292 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.471e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 112 (213 overall) + Iterations = 68 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27402,8 +27099,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 9.291e-17 - CH4 9.291e-17 9.307e-17 -16.032 -16.031 0.001 (0) +C(-4) 6.669e-17 + CH4 6.669e-17 6.680e-17 -16.176 -16.175 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -27432,13 +27129,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.234e-13 - H2 3.117e-13 3.122e-13 -12.506 -12.506 0.001 (0) +H(0) 5.738e-13 + H2 2.869e-13 2.874e-13 -12.542 -12.542 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.371 -67.371 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.770 -69.770 0.001 (0) -[13C](-4) 1.030e-18 - [13C]H4 1.030e-18 1.032e-18 -17.987 -17.986 0.001 (0) + O2 0.000e+00 0.000e+00 -67.299 -67.299 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.698 -69.698 0.001 (0) +[13C](-4) 7.392e-19 + [13C]H4 7.392e-19 7.404e-19 -18.131 -18.131 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -27457,8 +27154,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.063e-32 - [14C]H4 3.063e-32 3.068e-32 -31.514 -31.513 0.001 (0) +[14C](-4) 2.198e-32 + [14C]H4 2.198e-32 2.202e-32 -31.658 -31.657 0.001 (0) [14C](4) 1.953e-18 H[14C]O3- 1.577e-18 1.443e-18 -17.802 -17.841 -0.039 (0) [14C]O2 3.282e-19 3.288e-19 -18.484 -18.483 0.001 (0) @@ -27487,22 +27184,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.770 -69.770 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.771 -72.771 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.698 -69.698 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.699 -72.699 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -15.13 -17.99 -2.86 [13C]H4 + [13C]H4(g) -15.27 -18.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.38 -23.88 -1.50 [14C][18O]2 - [14C]H4(g) -28.65 -31.51 -2.86 [14C]H4 + [14C]H4(g) -28.80 -31.66 -2.86 [14C]H4 [14C]O2(g) -17.01 -18.48 -1.47 [14C]O2 [14C]O[18O](g) -19.40 -21.18 -1.79 [14C]O[18O] - [18O]2(g) -70.48 -72.77 -2.29 [18O]2 + [18O]2(g) -70.41 -72.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27516,14 +27213,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.17 -16.03 -2.86 CH4 + CH4(g) -13.32 -16.18 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.36 -12.51 -3.15 H2 + H2(g) -9.39 -12.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.48 -67.37 -2.89 O2 - O[18O](g) -67.18 -70.07 -2.89 O[18O] + O2(g) -64.41 -67.30 -2.89 O2 + O[18O](g) -67.11 -70.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27632,14 +27329,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7619e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8152e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 9.992e-12 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.843e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 -2.2204e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27657,16 +27354,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.327 Adjusted to redox equilibrium + pe = -2.315 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.471e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 51 + Iterations = 130 (231 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27678,8 +27375,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.279e-16 - CH4 1.279e-16 1.281e-16 -15.893 -15.892 0.001 (0) +C(-4) 1.024e-16 + CH4 1.024e-16 1.026e-16 -15.990 -15.989 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -27708,13 +27405,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.753e-13 - H2 3.376e-13 3.382e-13 -12.472 -12.471 0.001 (0) +H(0) 6.387e-13 + H2 3.194e-13 3.199e-13 -12.496 -12.495 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.441 -67.440 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.840 -69.839 0.001 (0) -[13C](-4) 1.418e-18 - [13C]H4 1.418e-18 1.420e-18 -17.848 -17.848 0.001 (0) + O2 0.000e+00 0.000e+00 -67.392 -67.392 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.791 -69.791 0.001 (0) +[13C](-4) 1.135e-18 + [13C]H4 1.135e-18 1.137e-18 -17.945 -17.944 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -27733,8 +27430,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 3.884e-32 - [14C]H4 3.884e-32 3.891e-32 -31.411 -31.410 0.001 (0) +[14C](-4) 3.109e-32 + [14C]H4 3.109e-32 3.114e-32 -31.507 -31.507 0.001 (0) [14C](4) 1.799e-18 H[14C]O3- 1.453e-18 1.329e-18 -17.838 -17.876 -0.039 (0) [14C]O2 3.024e-19 3.029e-19 -18.519 -18.519 0.001 (0) @@ -27763,22 +27460,22 @@ O(0) 0.000e+00 CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.840 -69.839 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.841 -72.840 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.791 -69.791 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.793 -72.792 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.99 -17.85 -2.86 [13C]H4 + [13C]H4(g) -15.08 -17.94 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.42 -23.92 -1.50 [14C][18O]2 - [14C]H4(g) -28.55 -31.41 -2.86 [14C]H4 + [14C]H4(g) -28.65 -31.51 -2.86 [14C]H4 [14C]O2(g) -17.05 -18.52 -1.47 [14C]O2 [14C]O[18O](g) -19.43 -21.22 -1.79 [14C]O[18O] - [18O]2(g) -70.55 -72.84 -2.29 [18O]2 + [18O]2(g) -70.50 -72.79 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -27792,14 +27489,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -13.03 -15.89 -2.86 CH4 + CH4(g) -13.13 -15.99 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.32 -12.47 -3.15 H2 + H2(g) -9.34 -12.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.55 -67.44 -2.89 O2 - O[18O](g) -67.25 -70.14 -2.89 O[18O] + O2(g) -64.50 -67.39 -2.89 O2 + O[18O](g) -67.20 -70.09 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -27908,14 +27605,14 @@ Calcite 5.00e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7341e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7542e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.0214e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.8818e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -27933,16 +27630,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -2.337 Adjusted to redox equilibrium + pe = -2.320 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.891e-13 + Electrical balance (eq) = 6.471e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 52 + Iterations = 106 (207 overall) Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -27954,8 +27651,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.521e-16 - CH4 1.521e-16 1.524e-16 -15.818 -15.817 0.001 (0) +C(-4) 1.109e-16 + CH4 1.109e-16 1.111e-16 -15.955 -15.954 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -27984,13 +27681,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.097e-08 6.107e-08 -7.215 -7.214 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.052e-13 - H2 3.526e-13 3.532e-13 -12.453 -12.452 0.001 (0) +H(0) 6.517e-13 + H2 3.258e-13 3.264e-13 -12.487 -12.486 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -67.478 -67.478 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -69.877 -69.877 0.001 (0) -[13C](-4) 1.686e-18 - [13C]H4 1.686e-18 1.689e-18 -17.773 -17.772 0.001 (0) + O2 0.000e+00 0.000e+00 -67.410 -67.409 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.809 -69.808 0.001 (0) +[13C](-4) 1.230e-18 + [13C]H4 1.230e-18 1.232e-18 -17.910 -17.910 0.001 (0) [13C](4) 6.520e-05 H[13C]O3- 5.259e-05 4.811e-05 -4.279 -4.318 -0.039 (0) [13C]O2 1.104e-05 1.106e-05 -4.957 -4.956 0.001 (0) @@ -28009,8 +27706,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) H[13C]O[18O]2- 2.094e-10 1.915e-10 -9.679 -9.718 -0.039 (0) [13C]O2[18O]-2 1.872e-10 1.311e-10 -9.728 -9.882 -0.155 (0) -[14C](-4) 4.256e-32 - [14C]H4 4.256e-32 4.263e-32 -31.371 -31.370 0.001 (0) +[14C](-4) 3.103e-32 + [14C]H4 3.103e-32 3.108e-32 -31.508 -31.508 0.001 (0) [14C](4) 1.657e-18 H[14C]O3- 1.339e-18 1.225e-18 -17.873 -17.912 -0.039 (0) [14C]O2 2.786e-19 2.790e-19 -18.555 -18.554 0.001 (0) @@ -28039,22 +27736,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -69.877 -69.877 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -72.879 -72.878 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -69.809 -69.808 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -72.810 -72.809 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -14.91 -17.77 -2.86 [13C]H4 + [13C]H4(g) -15.05 -17.91 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -22.45 -23.95 -1.50 [14C][18O]2 - [14C]H4(g) -28.51 -31.37 -2.86 [14C]H4 + [14C]H4(g) -28.65 -31.51 -2.86 [14C]H4 [14C]O2(g) -17.09 -18.55 -1.47 [14C]O2 [14C]O[18O](g) -19.47 -21.25 -1.79 [14C]O[18O] - [18O]2(g) -70.59 -72.88 -2.29 [18O]2 + [18O]2(g) -70.52 -72.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -28068,14 +27765,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -12.96 -15.82 -2.86 CH4 + CH4(g) -13.09 -15.95 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -9.30 -12.45 -3.15 H2 + H2(g) -9.34 -12.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -64.59 -67.48 -2.89 O2 - O[18O](g) -67.29 -70.18 -2.89 O[18O] + O2(g) -64.52 -67.41 -2.89 O2 + O[18O](g) -67.22 -70.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -28834,7 +28531,7 @@ Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8096e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.3664e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -28873,7 +28570,7 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 3.415e-08 3.176e-08 -7.467 -7.498 -0.032 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.330 -122.330 0.000 (0) + CH4 0.000e+00 0.000e+00 -122.330 -122.329 0.000 (0) C(4) 4.904e-03 HCO3- 2.915e-03 2.713e-03 -2.535 -2.567 -0.031 (0) CO2 1.921e-03 1.923e-03 -2.716 -2.716 0.000 (0) @@ -28902,12 +28599,12 @@ Ca 1.504e-03 Ca[13C]O3 8.262e-09 8.270e-09 -8.083 -8.082 0.000 (0) CaCO2[18O] 4.490e-09 4.494e-09 -8.348 -8.347 0.000 (0) H(0) 1.410e-39 - H2 7.048e-40 7.055e-40 -39.152 -39.152 0.000 (0) -O(0) 1.673e-14 - O2 8.334e-15 8.342e-15 -14.079 -14.079 0.000 (0) - O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) + H2 7.050e-40 7.058e-40 -39.152 -39.151 0.000 (0) +O(0) 1.672e-14 + O2 8.327e-15 8.336e-15 -14.079 -14.079 0.000 (0) + O[18O] 3.323e-17 3.326e-17 -16.478 -16.478 0.000 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.292 -124.291 0.000 (0) + [13C]H4 0.000e+00 0.000e+00 -124.291 -124.290 0.000 (0) [13C](4) 5.391e-05 H[13C]O3- 3.215e-05 2.993e-05 -4.493 -4.524 -0.031 (0) [13C]O2 2.101e-05 2.103e-05 -4.678 -4.677 0.000 (0) @@ -28926,7 +28623,7 @@ O(0) 1.673e-14 H[13C][18O]O[18O]- 1.280e-10 1.191e-10 -9.893 -9.924 -0.031 (0) [13C][18O]2 9.082e-11 9.091e-11 -10.042 -10.041 0.000 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.417 -134.416 0.000 (0) + [14C]H4 0.000e+00 0.000e+00 -134.416 -134.416 0.000 (0) [14C](4) 4.061e-15 H[14C]O3- 2.430e-15 2.262e-15 -14.614 -14.645 -0.031 (0) [14C]O2 1.574e-15 1.576e-15 -14.803 -14.802 0.000 (0) @@ -28950,9 +28647,9 @@ O(0) 1.673e-14 HC[18O]O2- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HCO[18O]O- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) HCO2[18O]- 5.816e-06 5.413e-06 -5.235 -5.267 -0.031 (0) -[18O](0) 3.332e-17 - O[18O] 3.326e-17 3.329e-17 -16.478 -16.478 0.000 (0) - [18O]2 3.318e-20 3.321e-20 -19.479 -19.479 0.000 (0) +[18O](0) 3.329e-17 + O[18O] 3.323e-17 3.326e-17 -16.478 -16.478 0.000 (0) + [18O]2 3.315e-20 3.318e-20 -19.480 -19.479 0.000 (0) ------------------------------Saturation indices------------------------------- @@ -29076,10 +28773,10 @@ Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8202e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.4985e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 @@ -29118,7 +28815,7 @@ Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 OH- 6.090e-08 5.607e-08 -7.215 -7.251 -0.036 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.123 -122.122 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.125 -122.124 0.001 (0) C(4) 5.400e-03 HCO3- 3.868e-03 3.565e-03 -2.413 -2.448 -0.035 (0) CO2 1.430e-03 1.432e-03 -2.845 -2.844 0.001 (0) @@ -29148,13 +28845,13 @@ Ca 2.006e-03 CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) Ca[13C]O3 2.442e-08 2.445e-08 -7.612 -7.612 0.001 (0) CaCO2[18O] 1.326e-08 1.328e-08 -7.877 -7.877 0.001 (0) -H(0) 1.710e-39 - H2 8.549e-40 8.560e-40 -39.068 -39.068 0.001 (0) -O(0) 1.136e-14 - O2 5.658e-15 5.666e-15 -14.247 -14.247 0.001 (0) - O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) +H(0) 1.708e-39 + H2 8.539e-40 8.550e-40 -39.069 -39.068 0.001 (0) +O(0) 1.139e-14 + O2 5.672e-15 5.679e-15 -14.246 -14.246 0.001 (0) + O[18O] 2.263e-17 2.266e-17 -16.645 -16.645 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.084 -124.083 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.086 -124.085 0.001 (0) [13C](4) 5.947e-05 H[13C]O3- 4.269e-05 3.935e-05 -4.370 -4.405 -0.035 (0) [13C]O2 1.564e-05 1.566e-05 -4.806 -4.805 0.001 (0) @@ -29175,7 +28872,7 @@ O(0) 1.136e-14 [13C]O2[18O]-2 8.578e-11 6.191e-11 -10.067 -10.208 -0.142 (0) [13C][18O]2 6.763e-11 6.772e-11 -10.170 -10.169 0.001 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.252 -134.251 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.254 -134.254 0.001 (0) [14C](4) 4.061e-15 H[14C]O3- 2.922e-15 2.694e-15 -14.534 -14.570 -0.035 (0) [14C]O2 1.062e-15 1.063e-15 -14.974 -14.973 0.001 (0) @@ -29204,16 +28901,16 @@ O(0) 1.136e-14 CaHCO2[18O]+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHCO[18O]O+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) CaHC[18O]O2+ 1.383e-07 1.277e-07 -6.859 -6.894 -0.034 (0) -[18O](0) 2.262e-17 - O[18O] 2.258e-17 2.261e-17 -16.646 -16.646 0.001 (0) - [18O]2 2.252e-20 2.256e-20 -19.647 -19.647 0.001 (0) +[18O](0) 2.268e-17 + O[18O] 2.263e-17 2.266e-17 -16.645 -16.645 0.001 (0) + [18O]2 2.258e-20 2.261e-20 -19.646 -19.646 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.70 -10.21 -1.50 [13C][18O]2 - [13C]H4(g) -121.22 -124.08 -2.86 [13C]H4 + [13C]H4(g) -121.23 -124.09 -2.86 [13C]H4 [13C]O2(g) -3.34 -4.81 -1.47 [13C]O2 [13C]O[18O](g) -5.72 -7.51 -1.79 [13C]O[18O] [14C][18O]2(g) -18.87 -20.37 -1.50 [14C][18O]2 @@ -29331,12 +29028,12 @@ Calcite 5.60e-05 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2548e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.653e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.715e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -29356,7 +29053,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.791 Adjusted to redox equilibrium + pe = 10.790 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 @@ -29365,7 +29062,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 Temperature (°C) = 25.00 Electrical balance (eq) = 5.094e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 77 + Iterations = 84 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -29378,7 +29075,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.842 -120.842 0.001 (0) + CH4 0.000e+00 0.000e+00 -120.828 -120.827 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.976e-04 -3.002 -3.001 0.001 (0) @@ -29407,13 +29104,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.023e-08 6.033e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 3.910e-39 - H2 1.955e-39 1.958e-39 -38.709 -38.708 0.001 (0) -O(0) 2.171e-15 - O2 1.081e-15 1.083e-15 -14.966 -14.965 0.001 (0) - O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) +H(0) 3.942e-39 + H2 1.971e-39 1.974e-39 -38.705 -38.705 0.001 (0) +O(0) 2.135e-15 + O2 1.063e-15 1.065e-15 -14.973 -14.973 0.001 (0) + O[18O] 4.244e-18 4.250e-18 -17.372 -17.372 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -122.803 -122.802 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -122.789 -122.788 0.001 (0) [13C](4) 6.441e-05 H[13C]O3- 5.195e-05 4.753e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.090e-05 1.092e-05 -4.962 -4.962 0.001 (0) @@ -29433,7 +29130,7 @@ O(0) 2.171e-15 H[13C]O[18O]2- 2.068e-10 1.892e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.849e-10 1.295e-10 -9.733 -9.888 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -133.011 -133.010 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -132.996 -132.996 0.001 (0) [14C](4) 4.023e-15 H[14C]O3- 3.250e-15 2.973e-15 -14.488 -14.527 -0.039 (0) [14C]O2 6.762e-16 6.773e-16 -15.170 -15.169 0.001 (0) @@ -29461,20 +29158,20 @@ O(0) 2.171e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.323e-18 - O[18O] 4.314e-18 4.321e-18 -17.365 -17.364 0.001 (0) - [18O]2 4.304e-21 4.311e-21 -20.366 -20.365 0.001 (0) +[18O](0) 4.252e-18 + O[18O] 4.244e-18 4.250e-18 -17.372 -17.372 0.001 (0) + [18O]2 4.233e-21 4.240e-21 -20.373 -20.373 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -119.94 -122.80 -2.86 [13C]H4 + [13C]H4(g) -119.93 -122.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.07 -20.57 -1.50 [14C][18O]2 - [14C]H4(g) -130.15 -133.01 -2.86 [14C]H4 + [14C]H4(g) -130.14 -133.00 -2.86 [14C]H4 [14C]O2(g) -13.70 -15.17 -1.47 [14C]O2 [14C]O[18O](g) -16.08 -17.87 -1.79 [14C]O[18O] [18O]2(g) -18.08 -20.37 -2.29 [18O]2 @@ -29491,14 +29188,14 @@ O(0) 2.171e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -117.98 -120.84 -2.86 CH4 + CH4(g) -117.97 -120.83 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.56 -38.71 -3.15 H2 + H2(g) -35.55 -38.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -12.07 -14.97 -2.89 O2 - O[18O](g) -14.77 -17.67 -2.89 O[18O] + O2(g) -12.08 -14.97 -2.89 O2 + O[18O](g) -14.78 -17.67 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29590,14 +29287,14 @@ Calcite 5.56e-04 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.637e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.702e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 -Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-11 0 -Alpha 14C CH4(aq)/CO2(aq) 1 1.1324e-11 0 +Alpha 13C CH4(aq)/CO2(aq) 1 1.3323e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.521e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -29615,14 +29312,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = -1.460 Adjusted to redox equilibrium + pe = -1.450 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.841e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 4.012e-13 + Electrical balance (eq) = 4.020e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 19 Total H = 1.110126e+02 @@ -29636,8 +29333,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 1.483e-23 - CH4 1.483e-23 1.486e-23 -22.829 -22.828 0.001 (0) +C(-4) 1.234e-23 + CH4 1.234e-23 1.236e-23 -22.909 -22.908 0.001 (0) C(4) 5.841e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -29666,13 +29363,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.028e-08 6.038e-08 -7.220 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.246e-14 - H2 6.231e-15 6.241e-15 -14.205 -14.205 0.001 (0) +H(0) 1.190e-14 + H2 5.951e-15 5.961e-15 -14.225 -14.225 0.001 (0) O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.973 -63.972 0.001 (0) - O[18O] 0.000e+00 0.000e+00 -66.372 -66.371 0.001 (0) -[13C](-4) 1.626e-25 - [13C]H4 1.626e-25 1.628e-25 -24.789 -24.788 0.001 (0) + O2 0.000e+00 0.000e+00 -63.933 -63.932 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.332 -66.331 0.001 (0) +[13C](-4) 1.353e-25 + [13C]H4 1.353e-25 1.355e-25 -24.869 -24.868 0.001 (0) [13C](4) 6.447e-05 H[13C]O3- 5.200e-05 4.757e-05 -4.284 -4.323 -0.039 (0) [13C]O2 1.091e-05 1.093e-05 -4.962 -4.961 0.001 (0) @@ -29691,8 +29388,8 @@ O(0) 0.000e+00 H[13C][18O]2O- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) H[13C]O[18O]2- 2.070e-10 1.894e-10 -9.684 -9.723 -0.039 (0) [13C]O2[18O]-2 1.851e-10 1.297e-10 -9.733 -9.887 -0.155 (0) -[14C](-4) 9.285e-36 - [14C]H4 9.285e-36 9.301e-36 -35.032 -35.031 0.001 (0) +[14C](-4) 7.726e-36 + [14C]H4 7.726e-36 7.738e-36 -35.112 -35.111 0.001 (0) [14C](4) 3.709e-15 H[14C]O3- 2.996e-15 2.741e-15 -14.523 -14.562 -0.039 (0) [14C]O2 6.234e-16 6.244e-16 -15.205 -15.205 0.001 (0) @@ -29721,22 +29418,22 @@ O(0) 0.000e+00 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) [18O](0) 0.000e+00 - O[18O] 0.000e+00 0.000e+00 -66.372 -66.371 0.001 (0) - [18O]2 0.000e+00 0.000e+00 -69.373 -69.372 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.332 -66.331 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.333 -69.332 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -21.93 -24.79 -2.86 [13C]H4 + [13C]H4(g) -22.01 -24.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.10 -20.60 -1.50 [14C][18O]2 - [14C]H4(g) -32.17 -35.03 -2.86 [14C]H4 + [14C]H4(g) -32.25 -35.11 -2.86 [14C]H4 [14C]O2(g) -13.74 -15.20 -1.47 [14C]O2 [14C]O[18O](g) -16.12 -17.90 -1.79 [14C]O[18O] - [18O]2(g) -67.08 -69.37 -2.29 [18O]2 + [18O]2(g) -67.04 -69.33 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -29750,14 +29447,14 @@ O(0) 0.000e+00 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -19.97 -22.83 -2.86 CH4 + CH4(g) -20.05 -22.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -11.05 -14.20 -3.15 H2 + H2(g) -11.07 -14.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -61.08 -63.97 -2.89 O2 - O[18O](g) -63.78 -66.67 -2.89 O[18O] + O2(g) -61.04 -63.93 -2.89 O2 + O[18O](g) -63.74 -66.63 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -29827,17 +29524,17 @@ Calcite 1.06e-03 R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9968 permil R(13C) CO2(aq) 1.09684e-02 -18.949 permil - R(14C) CO2(aq) 5.80599e-13 49.375 pmc + R(14C) CO2(aq) 5.80598e-13 49.375 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9968 permil R(13C) HCO3- 1.10638e-02 -10.413 permil R(14C) HCO3- 5.90745e-13 50.238 pmc R(18O) CO3-2 1.99518e-03 -4.9968 permil R(13C) CO3-2 1.10479e-02 -11.834 permil - R(14C) CO3-2 5.89051e-13 50.094 pmc + R(14C) CO3-2 5.89050e-13 50.094 pmc R(18O) Calcite 2.05262e-03 23.649 permil R(13C) Calcite 1.10857e-02 -8.4535 permil - R(14C) Calcite 5.93088e-13 50.437 pmc + R(14C) Calcite 5.93087e-13 50.437 pmc --------------------------------Isotope Alphas--------------------------------- @@ -29847,12 +29544,12 @@ Calcite 1.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2516e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2634e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6414e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6428e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -29872,14 +29569,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.997 Adjusted to redox equilibrium + pe = 10.952 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 15 Total H = 1.110126e+02 @@ -29894,7 +29591,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.489 -122.488 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.126 -122.126 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.304e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -29923,13 +29620,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.033e-08 6.043e-08 -7.219 -7.219 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.515e-39 - H2 7.576e-40 7.588e-40 -39.121 -39.120 0.001 (0) -O(0) 1.445e-14 - O2 7.198e-15 7.210e-15 -14.143 -14.142 0.001 (0) - O[18O] 2.872e-17 2.877e-17 -16.542 -16.541 0.001 (0) +H(0) 1.867e-39 + H2 9.335e-40 9.351e-40 -39.030 -39.029 0.001 (0) +O(0) 9.519e-15 + O2 4.741e-15 4.748e-15 -14.324 -14.323 0.001 (0) + O[18O] 1.892e-17 1.895e-17 -16.723 -16.722 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.449 -124.448 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.086 -124.085 0.001 (0) [13C](4) 6.452e-05 H[13C]O3- 5.204e-05 4.761e-05 -4.284 -4.322 -0.039 (0) [13C]O2 1.092e-05 1.094e-05 -4.962 -4.961 0.001 (0) @@ -29949,7 +29646,7 @@ O(0) 1.445e-14 H[13C]O[18O]2- 2.072e-10 1.895e-10 -9.684 -9.722 -0.039 (0) [13C]O2[18O]-2 1.853e-10 1.298e-10 -9.732 -9.887 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.725 -134.725 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.362 -134.362 0.001 (0) [14C](4) 3.440e-15 H[14C]O3- 2.779e-15 2.542e-15 -14.556 -14.595 -0.039 (0) [14C]O2 5.782e-16 5.792e-16 -15.238 -15.237 0.001 (0) @@ -29977,23 +29674,23 @@ O(0) 1.445e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.878e-17 - O[18O] 2.872e-17 2.877e-17 -16.542 -16.541 0.001 (0) - [18O]2 2.865e-20 2.870e-20 -19.543 -19.542 0.001 (0) +[18O](0) 1.895e-17 + O[18O] 1.892e-17 1.895e-17 -16.723 -16.722 0.001 (0) + [18O]2 1.887e-20 1.890e-20 -19.724 -19.723 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.59 -124.45 -2.86 [13C]H4 + [13C]H4(g) -121.23 -124.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.13 -20.64 -1.50 [14C][18O]2 - [14C]H4(g) -131.86 -134.72 -2.86 [14C]H4 + [14C]H4(g) -131.50 -134.36 -2.86 [14C]H4 [14C]O2(g) -13.77 -15.24 -1.47 [14C]O2 [14C]O[18O](g) -16.15 -17.94 -1.79 [14C]O[18O] - [18O]2(g) -17.25 -19.54 -2.29 [18O]2 + [18O]2(g) -17.43 -19.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30007,14 +29704,14 @@ O(0) 1.445e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.63 -122.49 -2.86 CH4 + CH4(g) -119.27 -122.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.97 -39.12 -3.15 H2 + H2(g) -35.88 -39.03 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.25 -14.14 -2.89 O2 - O[18O](g) -13.95 -16.84 -2.89 O[18O] + O2(g) -11.43 -14.32 -2.89 O2 + O[18O](g) -14.13 -17.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30084,17 +29781,17 @@ Calcite 1.56e-03 R(18O) H3O+ 2.04132e-03 18.011 permil R(18O) O2(aq) 1.99518e-03 -4.9966 permil R(13C) CO2(aq) 1.09762e-02 -18.247 permil - R(14C) CO2(aq) 5.41392e-13 46.041 pmc + R(14C) CO2(aq) 5.41391e-13 46.041 pmc R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9966 permil R(13C) HCO3- 1.10717e-02 -9.7061 permil - R(14C) HCO3- 5.50853e-13 46.846 pmc + R(14C) HCO3- 5.50852e-13 46.846 pmc R(18O) CO3-2 1.99518e-03 -4.9966 permil R(13C) CO3-2 1.10558e-02 -11.127 permil - R(14C) CO3-2 5.49273e-13 46.711 pmc + R(14C) CO3-2 5.49272e-13 46.711 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.10936e-02 -7.7446 permil - R(14C) Calcite 5.53037e-13 47.031 pmc + R(14C) Calcite 5.53036e-13 47.031 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30104,12 +29801,12 @@ Calcite 1.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2702e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2818e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6221e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6194e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30129,14 +29826,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.052 Adjusted to redox equilibrium + pe = 10.996 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110126e+02 @@ -30151,7 +29848,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.926 -122.925 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.482 -122.481 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -30180,13 +29877,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.038e-08 6.048e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.178e-39 - H2 5.891e-40 5.900e-40 -39.230 -39.229 0.001 (0) -O(0) 2.391e-14 - O2 1.191e-14 1.193e-14 -13.924 -13.924 0.001 (0) - O[18O] 4.751e-17 4.759e-17 -16.323 -16.323 0.001 (0) +H(0) 1.522e-39 + H2 7.608e-40 7.621e-40 -39.119 -39.118 0.001 (0) +O(0) 1.433e-14 + O2 7.137e-15 7.149e-15 -14.146 -14.146 0.001 (0) + O[18O] 2.848e-17 2.853e-17 -16.545 -16.545 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.886 -124.885 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.441 -124.441 0.001 (0) [13C](4) 6.457e-05 H[13C]O3- 5.208e-05 4.765e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.093e-05 1.095e-05 -4.961 -4.961 0.001 (0) @@ -30206,7 +29903,7 @@ O(0) 2.391e-14 H[13C]O[18O]2- 2.073e-10 1.897e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.854e-10 1.299e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.193 -135.192 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.748 -134.748 0.001 (0) [14C](4) 3.208e-15 H[14C]O3- 2.591e-15 2.371e-15 -14.587 -14.625 -0.039 (0) [14C]O2 5.392e-16 5.401e-16 -15.268 -15.268 0.001 (0) @@ -30234,23 +29931,23 @@ O(0) 2.391e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 4.760e-17 - O[18O] 4.751e-17 4.759e-17 -16.323 -16.323 0.001 (0) - [18O]2 4.739e-20 4.747e-20 -19.324 -19.324 0.001 (0) +[18O](0) 2.854e-17 + O[18O] 2.848e-17 2.853e-17 -16.545 -16.545 0.001 (0) + [18O]2 2.841e-20 2.846e-20 -19.547 -19.546 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.03 -124.89 -2.86 [13C]H4 + [13C]H4(g) -121.58 -124.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.16 -20.67 -1.50 [14C][18O]2 - [14C]H4(g) -132.33 -135.19 -2.86 [14C]H4 + [14C]H4(g) -131.89 -134.75 -2.86 [14C]H4 [14C]O2(g) -13.80 -15.27 -1.47 [14C]O2 [14C]O[18O](g) -16.18 -17.97 -1.79 [14C]O[18O] - [18O]2(g) -17.03 -19.32 -2.29 [18O]2 + [18O]2(g) -17.26 -19.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30264,14 +29961,14 @@ O(0) 2.391e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.07 -122.93 -2.86 CH4 + CH4(g) -119.62 -122.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.08 -39.23 -3.15 H2 + H2(g) -35.97 -39.12 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.03 -13.92 -2.89 O2 - O[18O](g) -13.73 -16.62 -2.89 O[18O] + O2(g) -11.25 -14.15 -2.89 O2 + O[18O](g) -13.95 -16.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30361,12 +30058,12 @@ Calcite 2.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2647e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2764e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.7724e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5002e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6344e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30386,14 +30083,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.996 Adjusted to redox equilibrium + pe = 10.457 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30408,7 +30105,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.481 -122.480 0.001 (0) + CH4 0.000e+00 0.000e+00 -118.167 -118.166 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -30437,13 +30134,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.041e-08 6.051e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.522e-39 - H2 7.612e-40 7.625e-40 -39.118 -39.118 0.001 (0) -O(0) 1.432e-14 - O2 7.129e-15 7.141e-15 -14.147 -14.146 0.001 (0) - O[18O] 2.845e-17 2.850e-17 -16.546 -16.545 0.001 (0) +H(0) 1.824e-38 + H2 9.121e-39 9.136e-39 -38.040 -38.039 0.001 (0) +O(0) 9.973e-17 + O2 4.967e-17 4.975e-17 -16.304 -16.303 0.001 (0) + O[18O] 1.982e-19 1.985e-19 -18.703 -18.702 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -124.440 -124.439 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -120.126 -120.125 0.001 (0) [13C](4) 6.461e-05 H[13C]O3- 5.211e-05 4.768e-05 -4.283 -4.322 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) @@ -30463,7 +30160,7 @@ O(0) 1.432e-14 H[13C]O[18O]2- 2.074e-10 1.898e-10 -9.683 -9.722 -0.039 (0) [13C]O2[18O]-2 1.855e-10 1.300e-10 -9.732 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.776 -134.775 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -130.462 -130.461 0.001 (0) [14C](4) 3.005e-15 H[14C]O3- 2.427e-15 2.221e-15 -14.615 -14.654 -0.039 (0) [14C]O2 5.051e-16 5.059e-16 -15.297 -15.296 0.001 (0) @@ -30491,23 +30188,23 @@ O(0) 1.432e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.851e-17 - O[18O] 2.845e-17 2.850e-17 -16.546 -16.545 0.001 (0) - [18O]2 2.838e-20 2.843e-20 -19.547 -19.546 0.001 (0) +[18O](0) 1.986e-19 + O[18O] 1.982e-19 1.985e-19 -18.703 -18.702 0.001 (0) + [18O]2 1.977e-22 1.980e-22 -21.704 -21.703 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -121.58 -124.44 -2.86 [13C]H4 + [13C]H4(g) -117.27 -120.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.19 -20.70 -1.50 [14C][18O]2 - [14C]H4(g) -131.91 -134.77 -2.86 [14C]H4 + [14C]H4(g) -127.60 -130.46 -2.86 [14C]H4 [14C]O2(g) -13.83 -15.30 -1.47 [14C]O2 [14C]O[18O](g) -16.21 -18.00 -1.79 [14C]O[18O] - [18O]2(g) -17.26 -19.55 -2.29 [18O]2 + [18O]2(g) -19.41 -21.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.03 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30521,14 +30218,14 @@ O(0) 1.432e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -119.62 -122.48 -2.86 CH4 + CH4(g) -115.31 -118.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.97 -39.12 -3.15 H2 + H2(g) -34.89 -38.04 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.25 -14.15 -2.89 O2 - O[18O](g) -13.95 -16.85 -2.89 O[18O] + O2(g) -13.41 -16.30 -2.89 O2 + O[18O](g) -16.11 -19.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30602,10 +30299,10 @@ Calcite 2.56e-03 R(18O) CO2(aq) 2.07915e-03 36.877 permil R(18O) HCO3- 1.99518e-03 -4.9963 permil R(13C) HCO3- 1.10847e-02 -8.5432 permil - R(14C) HCO3- 4.85308e-13 41.272 pmc + R(14C) HCO3- 4.85307e-13 41.272 pmc R(18O) CO3-2 1.99518e-03 -4.9963 permil R(13C) CO3-2 1.10688e-02 -9.966 permil - R(14C) CO3-2 4.83916e-13 41.153 pmc + R(14C) CO3-2 4.83915e-13 41.153 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11066e-02 -6.5794 permil R(14C) Calcite 4.87232e-13 41.435 pmc @@ -30618,12 +30315,12 @@ Calcite 2.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2714e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2832e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6498e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5792e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30643,16 +30340,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.186 Adjusted to redox equilibrium + pe = 11.135 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 3 + Iterations = 4 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -30665,7 +30362,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.997 -123.996 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.593 -123.592 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -30694,13 +30391,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.045e-08 6.055e-08 -7.219 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.360e-40 - H2 3.180e-40 3.185e-40 -39.498 -39.497 0.001 (0) -O(0) 8.203e-14 - O2 4.085e-14 4.092e-14 -13.389 -13.388 0.001 (0) - O[18O] 1.630e-16 1.633e-16 -15.788 -15.787 0.001 (0) +H(0) 8.028e-40 + H2 4.014e-40 4.020e-40 -39.396 -39.396 0.001 (0) +O(0) 5.149e-14 + O2 2.564e-14 2.569e-14 -13.591 -13.590 0.001 (0) + O[18O] 1.023e-16 1.025e-16 -15.990 -15.989 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.956 -125.955 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.552 -125.551 0.001 (0) [13C](4) 6.464e-05 H[13C]O3- 5.214e-05 4.770e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.094e-05 1.096e-05 -4.961 -4.960 0.001 (0) @@ -30720,7 +30417,7 @@ O(0) 8.203e-14 H[13C]O[18O]2- 2.076e-10 1.899e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.856e-10 1.300e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.319 -136.318 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.914 -135.913 0.001 (0) [14C](4) 2.826e-15 H[14C]O3- 2.283e-15 2.088e-15 -14.642 -14.680 -0.039 (0) [14C]O2 4.750e-16 4.758e-16 -15.323 -15.323 0.001 (0) @@ -30748,23 +30445,23 @@ O(0) 8.203e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.633e-16 - O[18O] 1.630e-16 1.633e-16 -15.788 -15.787 0.001 (0) - [18O]2 1.626e-19 1.629e-19 -18.789 -18.788 0.001 (0) +[18O](0) 1.025e-16 + O[18O] 1.023e-16 1.025e-16 -15.990 -15.989 0.001 (0) + [18O]2 1.021e-19 1.023e-19 -18.991 -18.990 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.10 -125.96 -2.86 [13C]H4 + [13C]H4(g) -122.69 -125.55 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.22 -20.72 -1.50 [14C][18O]2 - [14C]H4(g) -133.46 -136.32 -2.86 [14C]H4 + [14C]H4(g) -133.05 -135.91 -2.86 [14C]H4 [14C]O2(g) -13.85 -15.32 -1.47 [14C]O2 [14C]O[18O](g) -16.24 -18.02 -1.79 [14C]O[18O] - [18O]2(g) -16.50 -18.79 -2.29 [18O]2 + [18O]2(g) -16.70 -18.99 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -30778,14 +30475,14 @@ O(0) 8.203e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.14 -124.00 -2.86 CH4 + CH4(g) -120.73 -123.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.35 -39.50 -3.15 H2 + H2(g) -36.25 -39.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.50 -13.39 -2.89 O2 - O[18O](g) -13.20 -16.09 -2.89 O[18O] + O2(g) -10.70 -13.59 -2.89 O2 + O[18O](g) -13.40 -16.29 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -30855,7 +30552,7 @@ Calcite 3.06e-03 R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9962 permil R(13C) CO2(aq) 1.09944e-02 -16.615 permil - R(14C) CO2(aq) 4.50189e-13 38.285 pmc + R(14C) CO2(aq) 4.50188e-13 38.285 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9962 permil R(13C) HCO3- 1.10901e-02 -8.0594 permil @@ -30865,7 +30562,7 @@ Calcite 3.06e-03 R(14C) CO3-2 4.56742e-13 38.842 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11121e-02 -6.0947 permil - R(14C) Calcite 4.59872e-13 39.109 pmc + R(14C) Calcite 4.59872e-13 39.108 pmc --------------------------------Isotope Alphas--------------------------------- @@ -30875,12 +30572,12 @@ Calcite 3.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2932e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2711e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6845e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6128e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -30900,14 +30597,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.170 Adjusted to redox equilibrium + pe = 11.142 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -30922,7 +30619,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.869 -123.868 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.644 -123.644 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -30951,13 +30648,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.048e-08 6.058e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.846e-40 - H2 3.423e-40 3.429e-40 -39.466 -39.465 0.001 (0) -O(0) 7.080e-14 - O2 3.526e-14 3.532e-14 -13.453 -13.452 0.001 (0) - O[18O] 1.407e-16 1.409e-16 -15.852 -15.851 0.001 (0) +H(0) 7.792e-40 + H2 3.896e-40 3.903e-40 -39.409 -39.409 0.001 (0) +O(0) 5.465e-14 + O2 2.722e-14 2.726e-14 -13.565 -13.564 0.001 (0) + O[18O] 1.086e-16 1.088e-16 -15.964 -15.963 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.828 -125.827 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.603 -125.602 0.001 (0) [13C](4) 6.467e-05 H[13C]O3- 5.217e-05 4.773e-05 -4.283 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) @@ -30977,7 +30674,7 @@ O(0) 7.080e-14 H[13C]O[18O]2- 2.077e-10 1.900e-10 -9.683 -9.721 -0.039 (0) [13C]O2[18O]-2 1.857e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.216 -136.215 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.991 -135.990 0.001 (0) [14C](4) 2.667e-15 H[14C]O3- 2.155e-15 1.971e-15 -14.667 -14.705 -0.039 (0) [14C]O2 4.483e-16 4.491e-16 -15.348 -15.348 0.001 (0) @@ -31005,23 +30702,23 @@ O(0) 7.080e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.410e-16 - O[18O] 1.407e-16 1.409e-16 -15.852 -15.851 0.001 (0) - [18O]2 1.404e-19 1.406e-19 -18.853 -18.852 0.001 (0) +[18O](0) 1.088e-16 + O[18O] 1.086e-16 1.088e-16 -15.964 -15.963 0.001 (0) + [18O]2 1.083e-19 1.085e-19 -18.965 -18.965 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 + [13C]H4(g) -122.74 -125.60 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.24 -20.75 -1.50 [14C][18O]2 - [14C]H4(g) -133.36 -136.22 -2.86 [14C]H4 + [14C]H4(g) -133.13 -135.99 -2.86 [14C]H4 [14C]O2(g) -13.88 -15.35 -1.47 [14C]O2 [14C]O[18O](g) -16.26 -18.05 -1.79 [14C]O[18O] - [18O]2(g) -16.56 -18.85 -2.29 [18O]2 + [18O]2(g) -16.67 -18.96 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31035,14 +30732,14 @@ O(0) 7.080e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.01 -123.87 -2.86 CH4 + CH4(g) -120.78 -123.64 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.31 -39.46 -3.15 H2 + H2(g) -36.26 -39.41 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.56 -13.45 -2.89 O2 - O[18O](g) -13.26 -16.15 -2.89 O[18O] + O2(g) -10.67 -13.56 -2.89 O2 + O[18O](g) -13.37 -16.26 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31132,12 +30829,12 @@ Calcite 3.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2423e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6209e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6874e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31157,14 +30854,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.187 Adjusted to redox equilibrium + pe = 11.175 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31179,7 +30876,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.012 -124.011 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.912 -123.911 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -31208,13 +30905,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.050e-08 6.060e-08 -7.218 -7.218 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.308e-40 - H2 3.154e-40 3.159e-40 -39.501 -39.500 0.001 (0) -O(0) 8.341e-14 - O2 4.154e-14 4.161e-14 -13.382 -13.381 0.001 (0) - O[18O] 1.657e-16 1.660e-16 -15.781 -15.780 0.001 (0) +H(0) 6.679e-40 + H2 3.340e-40 3.345e-40 -39.476 -39.476 0.001 (0) +O(0) 7.438e-14 + O2 3.704e-14 3.711e-14 -13.431 -13.431 0.001 (0) + O[18O] 1.478e-16 1.481e-16 -15.830 -15.830 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.970 -125.970 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.871 -125.870 0.001 (0) [13C](4) 6.470e-05 H[13C]O3- 5.219e-05 4.775e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.095e-05 1.097e-05 -4.960 -4.960 0.001 (0) @@ -31234,7 +30931,7 @@ O(0) 8.341e-14 H[13C]O[18O]2- 2.077e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.301e-10 -9.731 -9.886 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.382 -136.381 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.282 -136.282 0.001 (0) [14C](4) 2.525e-15 H[14C]O3- 2.040e-15 1.866e-15 -14.690 -14.729 -0.039 (0) [14C]O2 4.245e-16 4.252e-16 -15.372 -15.371 0.001 (0) @@ -31262,23 +30959,23 @@ O(0) 8.341e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.661e-16 - O[18O] 1.657e-16 1.660e-16 -15.781 -15.780 0.001 (0) - [18O]2 1.654e-19 1.656e-19 -18.782 -18.781 0.001 (0) +[18O](0) 1.481e-16 + O[18O] 1.478e-16 1.481e-16 -15.830 -15.830 0.001 (0) + [18O]2 1.475e-19 1.477e-19 -18.831 -18.831 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.11 -125.97 -2.86 [13C]H4 + [13C]H4(g) -123.01 -125.87 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.27 -20.77 -1.50 [14C][18O]2 - [14C]H4(g) -133.52 -136.38 -2.86 [14C]H4 + [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 [14C]O2(g) -13.90 -15.37 -1.47 [14C]O2 [14C]O[18O](g) -16.28 -18.07 -1.79 [14C]O[18O] - [18O]2(g) -16.49 -18.78 -2.29 [18O]2 + [18O]2(g) -16.54 -18.83 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31292,14 +30989,14 @@ O(0) 8.341e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.15 -124.01 -2.86 CH4 + CH4(g) -121.05 -123.91 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.35 -39.50 -3.15 H2 + H2(g) -36.33 -39.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.49 -13.38 -2.89 O2 - O[18O](g) -13.19 -16.08 -2.89 O[18O] + O2(g) -10.54 -13.43 -2.89 O2 + O[18O](g) -13.24 -16.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31363,7 +31060,7 @@ Calcite 4.06e-03 R(18O) 1.99519e-03 -4.9944 permil R(13C) 1.10829e-02 -8.7063 permil - R(14C) 4.10595e-13 34.918 pmc + R(14C) 4.10594e-13 34.918 pmc R(18O) H2O(l) 1.99518e-03 -4.9959 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil @@ -31376,7 +31073,7 @@ Calcite 4.06e-03 R(14C) HCO3- 4.11807e-13 35.021 pmc R(18O) CO3-2 1.99518e-03 -4.9959 permil R(13C) CO3-2 1.10833e-02 -8.6629 permil - R(14C) CO3-2 4.10626e-13 34.921 pmc + R(14C) CO3-2 4.10626e-13 34.92 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11213e-02 -5.2719 permil R(14C) Calcite 4.13440e-13 35.16 pmc @@ -31389,12 +31086,12 @@ Calcite 4.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2636e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5379e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7398e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31414,14 +31111,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.219 Adjusted to redox equilibrium + pe = 11.209 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31436,7 +31133,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.262 -124.261 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.188 -124.187 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -31465,13 +31162,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.053e-08 6.062e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.462e-40 - H2 2.731e-40 2.736e-40 -39.564 -39.563 0.001 (0) -O(0) 1.112e-13 - O2 5.539e-14 5.548e-14 -13.257 -13.256 0.001 (0) - O[18O] 2.210e-16 2.214e-16 -15.656 -15.655 0.001 (0) +H(0) 5.700e-40 + H2 2.850e-40 2.855e-40 -39.545 -39.544 0.001 (0) +O(0) 1.021e-13 + O2 5.087e-14 5.095e-14 -13.294 -13.293 0.001 (0) + O[18O] 2.030e-16 2.033e-16 -15.693 -15.692 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.220 -126.219 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.146 -126.145 0.001 (0) [13C](4) 6.473e-05 H[13C]O3- 5.221e-05 4.776e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.960 0.001 (0) @@ -31491,7 +31188,7 @@ O(0) 1.112e-13 H[13C]O[18O]2- 2.078e-10 1.901e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.858e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.654 -136.654 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.580 -136.580 0.001 (0) [14C](4) 2.398e-15 H[14C]O3- 1.937e-15 1.772e-15 -14.713 -14.751 -0.039 (0) [14C]O2 4.031e-16 4.037e-16 -15.395 -15.394 0.001 (0) @@ -31519,23 +31216,23 @@ O(0) 1.112e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.215e-16 - O[18O] 2.210e-16 2.214e-16 -15.656 -15.655 0.001 (0) - [18O]2 2.205e-19 2.209e-19 -18.657 -18.656 0.001 (0) +[18O](0) 2.034e-16 + O[18O] 2.030e-16 2.033e-16 -15.693 -15.692 0.001 (0) + [18O]2 2.025e-19 2.028e-19 -18.694 -18.693 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.36 -126.22 -2.86 [13C]H4 + [13C]H4(g) -123.29 -126.15 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.29 -20.79 -1.50 [14C][18O]2 - [14C]H4(g) -133.79 -136.65 -2.86 [14C]H4 + [14C]H4(g) -133.72 -136.58 -2.86 [14C]H4 [14C]O2(g) -13.93 -15.39 -1.47 [14C]O2 [14C]O[18O](g) -16.31 -18.09 -1.79 [14C]O[18O] - [18O]2(g) -16.37 -18.66 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.87 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.53 7.71 Ca[13C]O2[18O] @@ -31549,14 +31246,14 @@ O(0) 1.112e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.40 -124.26 -2.86 CH4 + CH4(g) -121.33 -124.19 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.36 -13.26 -2.89 O2 - O[18O](g) -13.06 -15.96 -2.89 O[18O] + O2(g) -10.40 -13.29 -2.89 O2 + O[18O](g) -13.10 -15.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31626,14 +31323,14 @@ Calcite 4.56e-03 R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9958 permil R(13C) CO2(aq) 1.10074e-02 -15.452 permil - R(14C) CO2(aq) 3.85284e-13 32.765 pmc + R(14C) CO2(aq) 3.85283e-13 32.765 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9958 permil R(13C) HCO3- 1.11032e-02 -6.8866 permil - R(14C) HCO3- 3.92017e-13 33.338 pmc + R(14C) HCO3- 3.92016e-13 33.338 pmc R(18O) CO3-2 1.99518e-03 -4.9958 permil R(13C) CO3-2 1.10873e-02 -8.3119 permil - R(14C) CO3-2 3.90893e-13 33.242 pmc + R(14C) CO3-2 3.90892e-13 33.242 pmc R(18O) Calcite 2.05262e-03 23.65 permil R(13C) Calcite 1.11252e-02 -4.9196 permil R(14C) Calcite 3.93571e-13 33.47 pmc @@ -31646,12 +31343,12 @@ Calcite 4.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.258e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6883e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6859e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31671,14 +31368,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.204 Adjusted to redox equilibrium + pe = 11.202 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31693,7 +31390,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.145 -124.144 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.128 -124.128 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -31722,13 +31419,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.055e-08 6.065e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.841e-40 - H2 2.920e-40 2.925e-40 -39.535 -39.534 0.001 (0) -O(0) 9.726e-14 - O2 4.844e-14 4.852e-14 -13.315 -13.314 0.001 (0) - O[18O] 1.933e-16 1.936e-16 -15.714 -15.713 0.001 (0) +H(0) 5.898e-40 + H2 2.949e-40 2.954e-40 -39.530 -39.530 0.001 (0) +O(0) 9.539e-14 + O2 4.751e-14 4.759e-14 -13.323 -13.323 0.001 (0) + O[18O] 1.896e-16 1.899e-16 -15.722 -15.722 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.103 -126.103 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.087 -126.086 0.001 (0) [13C](4) 6.475e-05 H[13C]O3- 5.223e-05 4.778e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.096e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -31748,7 +31445,7 @@ O(0) 9.726e-14 H[13C]O[18O]2- 2.079e-10 1.902e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.859e-10 1.302e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.559 -136.559 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.542 -136.542 0.001 (0) [14C](4) 2.283e-15 H[14C]O3- 1.844e-15 1.687e-15 -14.734 -14.773 -0.039 (0) [14C]O2 3.837e-16 3.843e-16 -15.416 -15.415 0.001 (0) @@ -31776,23 +31473,23 @@ O(0) 9.726e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.937e-16 - O[18O] 1.933e-16 1.936e-16 -15.714 -15.713 0.001 (0) - [18O]2 1.928e-19 1.931e-19 -18.715 -18.714 0.001 (0) +[18O](0) 1.899e-16 + O[18O] 1.896e-16 1.899e-16 -15.722 -15.722 0.001 (0) + [18O]2 1.891e-19 1.894e-19 -18.723 -18.723 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.24 -126.10 -2.86 [13C]H4 + [13C]H4(g) -123.23 -126.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.31 -20.82 -1.50 [14C][18O]2 - [14C]H4(g) -133.70 -136.56 -2.86 [14C]H4 + [14C]H4(g) -133.68 -136.54 -2.86 [14C]H4 [14C]O2(g) -13.95 -15.42 -1.47 [14C]O2 [14C]O[18O](g) -16.33 -18.12 -1.79 [14C]O[18O] - [18O]2(g) -16.42 -18.71 -2.29 [18O]2 + [18O]2(g) -16.43 -18.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -31806,14 +31503,14 @@ O(0) 9.726e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.28 -124.14 -2.86 CH4 + CH4(g) -121.27 -124.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] + O2(g) -10.43 -13.32 -2.89 O2 + O[18O](g) -13.13 -16.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -31877,7 +31574,7 @@ Calcite 5.06e-03 R(18O) 1.99519e-03 -4.9941 permil R(13C) 1.10904e-02 -8.0364 permil - R(14C) 3.72940e-13 31.716 pmc + R(14C) 3.72939e-13 31.716 pmc R(18O) H2O(l) 1.99518e-03 -4.9957 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil @@ -31890,10 +31587,10 @@ Calcite 5.06e-03 R(14C) HCO3- 3.74041e-13 31.809 pmc R(18O) CO3-2 1.99518e-03 -4.9957 permil R(13C) CO3-2 1.10908e-02 -7.993 permil - R(14C) CO3-2 3.72969e-13 31.718 pmc + R(14C) CO3-2 3.72968e-13 31.718 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11288e-02 -4.5996 permil - R(14C) Calcite 3.75525e-13 31.935 pmc + R(14C) Calcite 3.75524e-13 31.935 pmc --------------------------------Isotope Alphas--------------------------------- @@ -31903,12 +31600,12 @@ Calcite 5.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2523e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2301e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6979e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -31928,14 +31625,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.175 Adjusted to redox equilibrium + pe = 11.161 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -31950,7 +31647,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.915 -123.914 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.803 -123.802 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -31979,13 +31676,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.057e-08 6.067e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.668e-40 - H2 3.334e-40 3.339e-40 -39.477 -39.476 0.001 (0) -O(0) 7.464e-14 - O2 3.717e-14 3.723e-14 -13.430 -13.429 0.001 (0) - O[18O] 1.483e-16 1.486e-16 -15.829 -15.828 0.001 (0) +H(0) 7.114e-40 + H2 3.557e-40 3.563e-40 -39.449 -39.448 0.001 (0) +O(0) 6.556e-14 + O2 3.265e-14 3.270e-14 -13.486 -13.485 0.001 (0) + O[18O] 1.303e-16 1.305e-16 -15.885 -15.884 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.873 -125.873 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.761 -125.760 0.001 (0) [13C](4) 6.477e-05 H[13C]O3- 5.224e-05 4.780e-05 -4.282 -4.321 -0.039 (0) [13C]O2 1.097e-05 1.098e-05 -4.960 -4.959 0.001 (0) @@ -32005,7 +31702,7 @@ O(0) 7.464e-14 H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.731 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.350 -136.349 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.237 -136.236 0.001 (0) [14C](4) 2.178e-15 H[14C]O3- 1.759e-15 1.610e-15 -14.755 -14.793 -0.039 (0) [14C]O2 3.661e-16 3.667e-16 -15.436 -15.436 0.001 (0) @@ -32033,23 +31730,23 @@ O(0) 7.464e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.486e-16 - O[18O] 1.483e-16 1.486e-16 -15.829 -15.828 0.001 (0) - [18O]2 1.480e-19 1.482e-19 -18.830 -18.829 0.001 (0) +[18O](0) 1.305e-16 + O[18O] 1.303e-16 1.305e-16 -15.885 -15.884 0.001 (0) + [18O]2 1.300e-19 1.302e-19 -18.886 -18.885 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.01 -125.87 -2.86 [13C]H4 + [13C]H4(g) -122.90 -125.76 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.33 -20.84 -1.50 [14C][18O]2 - [14C]H4(g) -133.49 -136.35 -2.86 [14C]H4 + [14C]H4(g) -133.38 -136.24 -2.86 [14C]H4 [14C]O2(g) -13.97 -15.44 -1.47 [14C]O2 [14C]O[18O](g) -16.35 -18.14 -1.79 [14C]O[18O] - [18O]2(g) -16.54 -18.83 -2.29 [18O]2 + [18O]2(g) -16.60 -18.89 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32063,14 +31760,14 @@ O(0) 7.464e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.05 -123.91 -2.86 CH4 + CH4(g) -120.94 -123.80 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.33 -39.48 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.54 -13.43 -2.89 O2 - O[18O](g) -13.24 -16.13 -2.89 O[18O] + O2(g) -10.59 -13.49 -2.89 O2 + O[18O](g) -13.29 -16.19 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32134,7 +31831,7 @@ Calcite 5.56e-03 R(18O) 1.99519e-03 -4.994 permil R(13C) 1.10936e-02 -7.7455 permil - R(14C) 3.56589e-13 30.325 pmc + R(14C) 3.56588e-13 30.325 pmc R(18O) H2O(l) 1.99518e-03 -4.9955 permil R(18O) OH- 1.92122e-03 -41.883 permil R(18O) H3O+ 2.04132e-03 18.012 permil @@ -32160,12 +31857,12 @@ Calcite 5.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2647e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2754e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6028e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5987e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32185,14 +31882,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.216 Adjusted to redox equilibrium + pe = 11.206 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32207,7 +31904,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.238 -124.237 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.162 -124.162 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -32236,13 +31933,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.058e-08 6.068e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.538e-40 - H2 2.769e-40 2.774e-40 -39.558 -39.557 0.001 (0) -O(0) 1.082e-13 - O2 5.388e-14 5.397e-14 -13.269 -13.268 0.001 (0) - O[18O] 2.150e-16 2.154e-16 -15.668 -15.667 0.001 (0) +H(0) 5.783e-40 + H2 2.892e-40 2.896e-40 -39.539 -39.538 0.001 (0) +O(0) 9.922e-14 + O2 4.941e-14 4.949e-14 -13.306 -13.305 0.001 (0) + O[18O] 1.972e-16 1.975e-16 -15.705 -15.704 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.196 -126.195 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.120 -126.120 0.001 (0) [13C](4) 6.479e-05 H[13C]O3- 5.226e-05 4.781e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -32262,7 +31959,7 @@ O(0) 1.082e-13 H[13C]O[18O]2- 2.080e-10 1.903e-10 -9.682 -9.721 -0.039 (0) [13C]O2[18O]-2 1.860e-10 1.303e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.692 -136.691 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.616 -136.616 0.001 (0) [14C](4) 2.083e-15 H[14C]O3- 1.682e-15 1.539e-15 -14.774 -14.813 -0.039 (0) [14C]O2 3.500e-16 3.506e-16 -15.456 -15.455 0.001 (0) @@ -32290,23 +31987,23 @@ O(0) 1.082e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.154e-16 - O[18O] 2.150e-16 2.154e-16 -15.668 -15.667 0.001 (0) - [18O]2 2.145e-19 2.149e-19 -18.669 -18.668 0.001 (0) +[18O](0) 1.976e-16 + O[18O] 1.972e-16 1.975e-16 -15.705 -15.704 0.001 (0) + [18O]2 1.967e-19 1.970e-19 -18.706 -18.705 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.33 -126.19 -2.86 [13C]H4 + [13C]H4(g) -123.26 -126.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.35 -20.86 -1.50 [14C][18O]2 - [14C]H4(g) -133.83 -136.69 -2.86 [14C]H4 + [14C]H4(g) -133.76 -136.62 -2.86 [14C]H4 [14C]O2(g) -13.99 -15.46 -1.47 [14C]O2 [14C]O[18O](g) -16.37 -18.16 -1.79 [14C]O[18O] - [18O]2(g) -16.38 -18.67 -2.29 [18O]2 + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32320,14 +32017,14 @@ O(0) 1.082e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.38 -124.24 -2.86 CH4 + CH4(g) -121.30 -124.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.38 -13.27 -2.89 O2 - O[18O](g) -13.08 -15.97 -2.89 O[18O] + O2(g) -10.41 -13.31 -2.89 O2 + O[18O](g) -13.11 -16.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32397,14 +32094,14 @@ Calcite 6.06e-03 R(18O) H3O+ 2.04132e-03 18.012 permil R(18O) O2(aq) 1.99518e-03 -4.9954 permil R(13C) CO2(aq) 1.10172e-02 -14.582 permil - R(14C) CO2(aq) 3.36736e-13 28.637 pmc + R(14C) CO2(aq) 3.36735e-13 28.637 pmc R(18O) CO2(aq) 2.07915e-03 36.878 permil R(18O) HCO3- 1.99518e-03 -4.9954 permil R(13C) HCO3- 1.11130e-02 -6.0089 permil R(14C) HCO3- 3.42620e-13 29.137 pmc R(18O) CO3-2 1.99518e-03 -4.9954 permil R(13C) CO3-2 1.10971e-02 -7.4354 permil - R(14C) CO3-2 3.41638e-13 29.054 pmc + R(14C) CO3-2 3.41637e-13 29.054 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11350e-02 -4.0402 permil R(14C) Calcite 3.43979e-13 29.253 pmc @@ -32417,12 +32114,12 @@ Calcite 6.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2666e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2764e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5854e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5129e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32442,14 +32139,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.206 Adjusted to redox equilibrium + pe = 11.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32464,7 +32161,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.156 -124.156 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.202 -124.201 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.959e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -32493,13 +32190,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.060e-08 6.070e-08 -7.218 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.803e-40 - H2 2.901e-40 2.906e-40 -39.537 -39.537 0.001 (0) -O(0) 9.854e-14 - O2 4.907e-14 4.916e-14 -13.309 -13.308 0.001 (0) - O[18O] 1.958e-16 1.961e-16 -15.708 -15.707 0.001 (0) +H(0) 5.653e-40 + H2 2.827e-40 2.831e-40 -39.549 -39.548 0.001 (0) +O(0) 1.038e-13 + O2 5.171e-14 5.179e-14 -13.286 -13.286 0.001 (0) + O[18O] 2.063e-16 2.067e-16 -15.685 -15.685 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.114 -126.114 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.160 -126.159 0.001 (0) [13C](4) 6.481e-05 H[13C]O3- 5.227e-05 4.782e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -32519,7 +32216,7 @@ O(0) 9.854e-14 H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.629 -136.628 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.675 -136.674 0.001 (0) [14C](4) 1.995e-15 H[14C]O3- 1.612e-15 1.474e-15 -14.793 -14.831 -0.039 (0) [14C]O2 3.353e-16 3.359e-16 -15.475 -15.474 0.001 (0) @@ -32547,23 +32244,23 @@ O(0) 9.854e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.962e-16 - O[18O] 1.958e-16 1.961e-16 -15.708 -15.707 0.001 (0) - [18O]2 1.954e-19 1.957e-19 -18.709 -18.708 0.001 (0) +[18O](0) 2.067e-16 + O[18O] 2.063e-16 2.067e-16 -15.685 -15.685 0.001 (0) + [18O]2 2.058e-19 2.062e-19 -18.686 -18.686 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.25 -126.11 -2.86 [13C]H4 + [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.37 -20.87 -1.50 [14C][18O]2 - [14C]H4(g) -133.77 -136.63 -2.86 [14C]H4 + [14C]H4(g) -133.81 -136.67 -2.86 [14C]H4 [14C]O2(g) -14.01 -15.47 -1.47 [14C]O2 [14C]O[18O](g) -16.39 -18.17 -1.79 [14C]O[18O] - [18O]2(g) -16.42 -18.71 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32577,14 +32274,14 @@ O(0) 9.854e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.30 -124.16 -2.86 CH4 + CH4(g) -121.34 -124.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.39 -39.54 -3.15 H2 + H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.42 -13.31 -2.89 O2 - O[18O](g) -13.12 -16.01 -2.89 O[18O] + O2(g) -10.39 -13.29 -2.89 O2 + O[18O](g) -13.09 -15.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32658,13 +32355,13 @@ Calcite 6.56e-03 R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9952 permil R(13C) HCO3- 1.11158e-02 -5.7634 permil - R(14C) HCO3- 3.28810e-13 27.963 pmc + R(14C) HCO3- 3.28809e-13 27.963 pmc R(18O) CO3-2 1.99518e-03 -4.9952 permil R(13C) CO3-2 1.10998e-02 -7.1903 permil - R(14C) CO3-2 3.27867e-13 27.882 pmc + R(14C) CO3-2 3.27866e-13 27.882 pmc R(18O) Calcite 2.05262e-03 23.651 permil R(13C) Calcite 1.11378e-02 -3.7942 permil - R(14C) Calcite 3.30114e-13 28.074 pmc + R(14C) Calcite 3.30113e-13 28.074 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32674,12 +32371,12 @@ Calcite 6.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2251e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2353e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6909e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32699,14 +32396,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.226 Adjusted to redox equilibrium + pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32721,7 +32418,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.321 -124.321 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.359 -124.358 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -32750,13 +32447,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.061e-08 6.071e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.277e-40 - H2 2.638e-40 2.643e-40 -39.579 -39.578 0.001 (0) -O(0) 1.192e-13 - O2 5.935e-14 5.944e-14 -13.227 -13.226 0.001 (0) - O[18O] 2.368e-16 2.372e-16 -15.626 -15.625 0.001 (0) +H(0) 5.165e-40 + H2 2.582e-40 2.587e-40 -39.588 -39.587 0.001 (0) +O(0) 1.244e-13 + O2 6.195e-14 6.205e-14 -13.208 -13.207 0.001 (0) + O[18O] 2.472e-16 2.476e-16 -15.607 -15.606 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.279 -126.279 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.317 -126.316 0.001 (0) [13C](4) 6.482e-05 H[13C]O3- 5.229e-05 4.783e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.097e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -32776,10 +32473,10 @@ O(0) 1.192e-13 H[13C]O[18O]2- 2.081e-10 1.904e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.861e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.812 -136.811 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.849 -136.849 0.001 (0) [14C](4) 1.915e-15 H[14C]O3- 1.547e-15 1.415e-15 -14.811 -14.849 -0.039 (0) - [14C]O2 3.218e-16 3.224e-16 -15.492 -15.492 0.001 (0) + [14C]O2 3.218e-16 3.223e-16 -15.492 -15.492 0.001 (0) CaH[14C]O3+ 3.266e-17 2.996e-17 -16.486 -16.523 -0.037 (0) H[14C][18O]O2- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) H[14C]O[18O]O- 3.086e-18 2.823e-18 -17.511 -17.549 -0.039 (0) @@ -32804,23 +32501,23 @@ O(0) 1.192e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.373e-16 - O[18O] 2.368e-16 2.372e-16 -15.626 -15.625 0.001 (0) - [18O]2 2.362e-19 2.366e-19 -18.627 -18.626 0.001 (0) +[18O](0) 2.477e-16 + O[18O] 2.472e-16 2.476e-16 -15.607 -15.606 0.001 (0) + [18O]2 2.466e-19 2.470e-19 -18.608 -18.607 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.42 -126.28 -2.86 [13C]H4 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.39 -20.89 -1.50 [14C][18O]2 - [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 + [14C]H4(g) -133.99 -136.85 -2.86 [14C]H4 [14C]O2(g) -14.02 -15.49 -1.47 [14C]O2 [14C]O[18O](g) -16.40 -18.19 -1.79 [14C]O[18O] - [18O]2(g) -16.34 -18.63 -2.29 [18O]2 + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -32834,14 +32531,14 @@ O(0) 1.192e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.46 -124.32 -2.86 CH4 + CH4(g) -121.50 -124.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 + H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.33 -13.23 -2.89 O2 - O[18O](g) -13.03 -15.93 -2.89 O[18O] + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -32911,17 +32608,17 @@ Calcite 7.06e-03 R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9951 permil R(13C) CO2(aq) 1.10224e-02 -14.114 permil - R(14C) CO2(aq) 3.10641e-13 26.418 pmc + R(14C) CO2(aq) 3.10640e-13 26.418 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9951 permil R(13C) HCO3- 1.11183e-02 -5.537 permil R(14C) HCO3- 3.16069e-13 26.879 pmc R(18O) CO3-2 1.99518e-03 -4.9951 permil R(13C) CO3-2 1.11023e-02 -6.9641 permil - R(14C) CO3-2 3.15163e-13 26.802 pmc + R(14C) CO3-2 3.15162e-13 26.802 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11403e-02 -3.5673 permil - R(14C) Calcite 3.17323e-13 26.986 pmc + R(14C) Calcite 3.17322e-13 26.986 pmc --------------------------------Isotope Alphas--------------------------------- @@ -32931,12 +32628,12 @@ Calcite 7.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2721e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2825e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6972e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6931e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -32956,14 +32653,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.242 Adjusted to redox equilibrium + pe = 11.240 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -32978,7 +32675,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.445 -124.445 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.434 -124.433 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -33007,13 +32704,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.063e-08 6.073e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.914e-40 - H2 2.457e-40 2.461e-40 -39.610 -39.609 0.001 (0) -O(0) 1.374e-13 - O2 6.844e-14 6.856e-14 -13.165 -13.164 0.001 (0) - O[18O] 2.731e-16 2.736e-16 -15.564 -15.563 0.001 (0) +H(0) 4.947e-40 + H2 2.473e-40 2.478e-40 -39.607 -39.606 0.001 (0) +O(0) 1.356e-13 + O2 6.753e-14 6.764e-14 -13.171 -13.170 0.001 (0) + O[18O] 2.695e-16 2.699e-16 -15.569 -15.569 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.403 -126.402 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.391 -126.391 0.001 (0) [13C](4) 6.484e-05 H[13C]O3- 5.230e-05 4.785e-05 -4.282 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.099e-05 -4.960 -4.959 0.001 (0) @@ -33033,7 +32730,7 @@ O(0) 1.374e-13 H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.682 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.953 -136.952 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.941 -136.941 0.001 (0) [14C](4) 1.840e-15 H[14C]O3- 1.487e-15 1.360e-15 -14.828 -14.866 -0.039 (0) [14C]O2 3.094e-16 3.099e-16 -15.510 -15.509 0.001 (0) @@ -33061,23 +32758,23 @@ O(0) 1.374e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.737e-16 - O[18O] 2.731e-16 2.736e-16 -15.564 -15.563 0.001 (0) - [18O]2 2.725e-19 2.729e-19 -18.565 -18.564 0.001 (0) +[18O](0) 2.700e-16 + O[18O] 2.695e-16 2.699e-16 -15.569 -15.569 0.001 (0) + [18O]2 2.688e-19 2.693e-19 -18.571 -18.570 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.54 -126.40 -2.86 [13C]H4 + [13C]H4(g) -123.53 -126.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.41 -20.91 -1.50 [14C][18O]2 - [14C]H4(g) -134.09 -136.95 -2.86 [14C]H4 + [14C]H4(g) -134.08 -136.94 -2.86 [14C]H4 [14C]O2(g) -14.04 -15.51 -1.47 [14C]O2 [14C]O[18O](g) -16.42 -18.21 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -16.28 -18.57 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33091,14 +32788,14 @@ O(0) 1.374e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.58 -124.44 -2.86 CH4 + CH4(g) -121.57 -124.43 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.27 -13.16 -2.89 O2 - O[18O](g) -12.97 -15.86 -2.89 O[18O] + O2(g) -10.28 -13.17 -2.89 O2 + O[18O](g) -12.98 -15.87 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33175,7 +32872,7 @@ Calcite 7.56e-03 R(14C) HCO3- 3.04279e-13 25.877 pmc R(18O) CO3-2 1.99518e-03 -4.995 permil R(13C) CO3-2 1.11047e-02 -6.7548 permil - R(14C) CO3-2 3.03407e-13 25.802 pmc + R(14C) CO3-2 3.03406e-13 25.802 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11427e-02 -3.3572 permil R(14C) Calcite 3.05486e-13 25.979 pmc @@ -33188,12 +32885,12 @@ Calcite 7.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2775e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2562e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7398e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7365e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33213,14 +32910,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.263 Adjusted to redox equilibrium + pe = 11.258 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33235,7 +32932,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.620 -124.619 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.573 -124.572 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -33264,13 +32961,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.064e-08 6.074e-08 -7.217 -7.217 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.445e-40 - H2 2.222e-40 2.226e-40 -39.653 -39.652 0.001 (0) -O(0) 1.679e-13 - O2 8.364e-14 8.378e-14 -13.078 -13.077 0.001 (0) - O[18O] 3.338e-16 3.343e-16 -15.477 -15.476 0.001 (0) +H(0) 4.567e-40 + H2 2.283e-40 2.287e-40 -39.641 -39.641 0.001 (0) +O(0) 1.591e-13 + O2 7.923e-14 7.936e-14 -13.101 -13.100 0.001 (0) + O[18O] 3.162e-16 3.167e-16 -15.500 -15.499 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.577 -126.576 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.530 -126.529 0.001 (0) [13C](4) 6.485e-05 H[13C]O3- 5.231e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -33290,7 +32987,7 @@ O(0) 1.679e-13 H[13C]O[18O]2- 2.082e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.304e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.144 -137.143 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.097 -137.096 0.001 (0) [14C](4) 1.772e-15 H[14C]O3- 1.431e-15 1.309e-15 -14.844 -14.883 -0.039 (0) [14C]O2 2.978e-16 2.983e-16 -15.526 -15.525 0.001 (0) @@ -33318,23 +33015,23 @@ O(0) 1.679e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.344e-16 - O[18O] 3.338e-16 3.343e-16 -15.477 -15.476 0.001 (0) - [18O]2 3.330e-19 3.335e-19 -18.478 -18.477 0.001 (0) +[18O](0) 3.168e-16 + O[18O] 3.162e-16 3.167e-16 -15.500 -15.499 0.001 (0) + [18O]2 3.154e-19 3.159e-19 -18.501 -18.500 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.72 -126.58 -2.86 [13C]H4 + [13C]H4(g) -123.67 -126.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.42 -20.93 -1.50 [14C][18O]2 - [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 + [14C]H4(g) -134.24 -137.10 -2.86 [14C]H4 [14C]O2(g) -14.06 -15.53 -1.47 [14C]O2 [14C]O[18O](g) -16.44 -18.23 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -16.21 -18.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33348,14 +33045,14 @@ O(0) 1.679e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.76 -124.62 -2.86 CH4 + CH4(g) -121.71 -124.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.49 -39.64 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.18 -13.08 -2.89 O2 - O[18O](g) -12.88 -15.78 -2.89 O[18O] + O2(g) -10.21 -13.10 -2.89 O2 + O[18O](g) -12.91 -15.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33419,7 +33116,7 @@ Calcite 8.06e-03 R(18O) 1.99519e-03 -4.9933 permil R(13C) 1.11064e-02 -6.604 permil - R(14C) 2.92474e-13 24.873 pmc + R(14C) 2.92473e-13 24.873 pmc R(18O) H2O(l) 1.99518e-03 -4.9948 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil @@ -33435,7 +33132,7 @@ Calcite 8.06e-03 R(14C) CO3-2 2.92496e-13 24.874 pmc R(18O) Calcite 2.05263e-03 23.651 permil R(13C) Calcite 1.11448e-02 -3.1623 permil - R(14C) Calcite 2.94501e-13 25.045 pmc + R(14C) Calcite 2.94500e-13 25.045 pmc --------------------------------Isotope Alphas--------------------------------- @@ -33445,12 +33142,12 @@ Calcite 8.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2434e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2223e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6931e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.827e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33470,14 +33167,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.246 Adjusted to redox equilibrium + pe = 11.244 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33492,7 +33189,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.476 -124.476 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.465 -124.464 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -33521,13 +33218,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.065e-08 6.075e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.827e-40 - H2 2.414e-40 2.418e-40 -39.617 -39.617 0.001 (0) -O(0) 1.424e-13 - O2 7.092e-14 7.104e-14 -13.149 -13.148 0.001 (0) - O[18O] 2.830e-16 2.835e-16 -15.548 -15.547 0.001 (0) +H(0) 4.858e-40 + H2 2.429e-40 2.433e-40 -39.615 -39.614 0.001 (0) +O(0) 1.406e-13 + O2 7.001e-14 7.013e-14 -13.155 -13.154 0.001 (0) + O[18O] 2.794e-16 2.798e-16 -15.554 -15.553 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.434 -126.433 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.423 -126.422 0.001 (0) [13C](4) 6.486e-05 H[13C]O3- 5.232e-05 4.786e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -33547,7 +33244,7 @@ O(0) 1.424e-13 H[13C]O[18O]2- 2.083e-10 1.905e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.862e-10 1.305e-10 -9.730 -9.885 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.016 -137.016 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.005 -137.004 0.001 (0) [14C](4) 1.708e-15 H[14C]O3- 1.380e-15 1.262e-15 -14.860 -14.899 -0.039 (0) [14C]O2 2.871e-16 2.876e-16 -15.542 -15.541 0.001 (0) @@ -33575,20 +33272,20 @@ O(0) 1.424e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.836e-16 - O[18O] 2.830e-16 2.835e-16 -15.548 -15.547 0.001 (0) - [18O]2 2.823e-19 2.828e-19 -18.549 -18.549 0.001 (0) +[18O](0) 2.799e-16 + O[18O] 2.794e-16 2.798e-16 -15.554 -15.553 0.001 (0) + [18O]2 2.787e-19 2.792e-19 -18.555 -18.554 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.57 -126.43 -2.86 [13C]H4 + [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.44 -20.94 -1.50 [14C][18O]2 - [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 + [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 [14C]O2(g) -14.07 -15.54 -1.47 [14C]O2 [14C]O[18O](g) -16.45 -18.24 -1.79 [14C]O[18O] [18O]2(g) -16.26 -18.55 -2.29 [18O]2 @@ -33605,10 +33302,10 @@ O(0) 1.424e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.62 -124.48 -2.86 CH4 + CH4(g) -121.60 -124.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.47 -39.62 -3.15 H2 + H2(g) -36.46 -39.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O O2(g) -10.26 -13.15 -2.89 O2 @@ -33682,7 +33379,7 @@ Calcite 8.56e-03 R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9947 permil R(13C) CO2(aq) 1.10289e-02 -13.534 permil - R(14C) CO2(aq) 2.78292e-13 23.667 pmc + R(14C) CO2(aq) 2.78291e-13 23.667 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9947 permil R(13C) HCO3- 1.11248e-02 -4.9517 permil @@ -33702,12 +33399,12 @@ Calcite 8.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2675e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2791e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6435e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.642e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33727,14 +33424,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.262 Adjusted to redox equilibrium + pe = 11.270 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -33749,7 +33446,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.609 -124.609 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.672 -124.672 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -33778,13 +33475,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.066e-08 6.076e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.471e-40 - H2 2.236e-40 2.239e-40 -39.651 -39.650 0.001 (0) -O(0) 1.660e-13 - O2 8.267e-14 8.280e-14 -13.083 -13.082 0.001 (0) - O[18O] 3.299e-16 3.304e-16 -15.482 -15.481 0.001 (0) +H(0) 4.312e-40 + H2 2.156e-40 2.159e-40 -39.666 -39.666 0.001 (0) +O(0) 1.785e-13 + O2 8.890e-14 8.904e-14 -13.051 -13.050 0.001 (0) + O[18O] 3.547e-16 3.553e-16 -15.450 -15.449 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.567 -126.566 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.630 -126.629 0.001 (0) [13C](4) 6.487e-05 H[13C]O3- 5.233e-05 4.787e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.959 0.001 (0) @@ -33804,7 +33501,7 @@ O(0) 1.660e-13 H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.165 -137.164 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.228 -137.227 0.001 (0) [14C](4) 1.649e-15 H[14C]O3- 1.332e-15 1.218e-15 -14.876 -14.914 -0.039 (0) [14C]O2 2.771e-16 2.776e-16 -15.557 -15.557 0.001 (0) @@ -33832,23 +33529,23 @@ O(0) 1.660e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.305e-16 - O[18O] 3.299e-16 3.304e-16 -15.482 -15.481 0.001 (0) - [18O]2 3.291e-19 3.296e-19 -18.483 -18.482 0.001 (0) +[18O](0) 3.554e-16 + O[18O] 3.547e-16 3.553e-16 -15.450 -15.449 0.001 (0) + [18O]2 3.539e-19 3.545e-19 -18.451 -18.450 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.71 -126.57 -2.86 [13C]H4 + [13C]H4(g) -123.77 -126.63 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.45 -20.96 -1.50 [14C][18O]2 - [14C]H4(g) -134.30 -137.16 -2.86 [14C]H4 + [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 [14C]O2(g) -14.09 -15.56 -1.47 [14C]O2 [14C]O[18O](g) -16.47 -18.26 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -16.16 -18.45 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -33862,14 +33559,14 @@ O(0) 1.660e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.75 -124.61 -2.86 CH4 + CH4(g) -121.81 -124.67 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.52 -39.67 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.19 -13.08 -2.89 O2 - O[18O](g) -12.89 -15.78 -2.89 O[18O] + O2(g) -10.16 -13.05 -2.89 O2 + O[18O](g) -12.86 -15.75 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -33939,7 +33636,7 @@ Calcite 9.06e-03 R(18O) H3O+ 2.04132e-03 18.013 permil R(18O) O2(aq) 1.99518e-03 -4.9945 permil R(13C) CO2(aq) 1.10308e-02 -13.366 permil - R(14C) CO2(aq) 2.68956e-13 22.873 pmc + R(14C) CO2(aq) 2.68955e-13 22.873 pmc R(18O) CO2(aq) 2.07915e-03 36.879 permil R(18O) HCO3- 1.99518e-03 -4.9945 permil R(13C) HCO3- 1.11267e-02 -4.7828 permil @@ -33959,12 +33656,12 @@ Calcite 9.06e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2847e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.648e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6457e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -33984,14 +33681,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.270 Adjusted to redox equilibrium + pe = 11.281 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34006,7 +33703,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.669 -124.669 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.760 -124.759 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -34035,13 +33732,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.067e-08 6.077e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.320e-40 - H2 2.160e-40 2.163e-40 -39.666 -39.665 0.001 (0) -O(0) 1.778e-13 - O2 8.857e-14 8.871e-14 -13.053 -13.052 0.001 (0) - O[18O] 3.534e-16 3.540e-16 -15.452 -15.451 0.001 (0) +H(0) 4.100e-40 + H2 2.050e-40 2.054e-40 -39.688 -39.688 0.001 (0) +O(0) 1.974e-13 + O2 9.830e-14 9.846e-14 -13.007 -13.007 0.001 (0) + O[18O] 3.922e-16 3.929e-16 -15.406 -15.406 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.627 -126.626 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.717 -126.716 0.001 (0) [13C](4) 6.489e-05 H[13C]O3- 5.234e-05 4.788e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.098e-05 1.100e-05 -4.959 -4.958 0.001 (0) @@ -34061,7 +33758,7 @@ O(0) 1.778e-13 H[13C]O[18O]2- 2.083e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.240 -137.239 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.330 -137.329 0.001 (0) [14C](4) 1.593e-15 H[14C]O3- 1.287e-15 1.178e-15 -14.890 -14.929 -0.039 (0) [14C]O2 2.678e-16 2.683e-16 -15.572 -15.571 0.001 (0) @@ -34089,23 +33786,23 @@ O(0) 1.778e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.541e-16 - O[18O] 3.534e-16 3.540e-16 -15.452 -15.451 0.001 (0) - [18O]2 3.526e-19 3.532e-19 -18.453 -18.452 0.001 (0) +[18O](0) 3.930e-16 + O[18O] 3.922e-16 3.929e-16 -15.406 -15.406 0.001 (0) + [18O]2 3.913e-19 3.919e-19 -18.407 -18.407 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.77 -126.63 -2.86 [13C]H4 + [13C]H4(g) -123.86 -126.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.47 -20.97 -1.50 [14C][18O]2 - [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 + [14C]H4(g) -134.47 -137.33 -2.86 [14C]H4 [14C]O2(g) -14.10 -15.57 -1.47 [14C]O2 [14C]O[18O](g) -16.48 -18.27 -1.79 [14C]O[18O] - [18O]2(g) -16.16 -18.45 -2.29 [18O]2 + [18O]2(g) -16.12 -18.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34119,14 +33816,14 @@ O(0) 1.778e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.81 -124.67 -2.86 CH4 + CH4(g) -121.90 -124.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.51 -39.66 -3.15 H2 + H2(g) -36.54 -39.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.16 -13.05 -2.89 O2 - O[18O](g) -12.86 -15.75 -2.89 O[18O] + O2(g) -10.11 -13.01 -2.89 O2 + O[18O](g) -12.81 -15.71 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34190,7 +33887,7 @@ Calcite 9.56e-03 R(18O) 1.99519e-03 -4.9929 permil R(13C) 1.11120e-02 -6.0968 permil - R(14C) 2.63994e-13 22.451 pmc + R(14C) 2.63993e-13 22.451 pmc R(18O) H2O(l) 1.99519e-03 -4.9944 permil R(18O) OH- 1.92122e-03 -41.882 permil R(18O) H3O+ 2.04132e-03 18.013 permil @@ -34216,12 +33913,12 @@ Calcite 9.56e-03 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2652e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2436e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7181e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7145e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34241,14 +33938,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.263 Adjusted to redox equilibrium + pe = 11.283 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34263,7 +33960,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.614 -124.613 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.775 -124.774 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -34292,13 +33989,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.068e-08 6.078e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.459e-40 - H2 2.229e-40 2.233e-40 -39.652 -39.651 0.001 (0) -O(0) 1.669e-13 - O2 8.312e-14 8.326e-14 -13.080 -13.080 0.001 (0) - O[18O] 3.317e-16 3.322e-16 -15.479 -15.479 0.001 (0) +H(0) 4.065e-40 + H2 2.032e-40 2.036e-40 -39.692 -39.691 0.001 (0) +O(0) 2.009e-13 + O2 1.000e-13 1.002e-13 -13.000 -12.999 0.001 (0) + O[18O] 3.992e-16 3.998e-16 -15.399 -15.398 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.571 -126.571 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.732 -126.732 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.234e-05 4.789e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.100e-05 -4.959 -4.958 0.001 (0) @@ -34318,7 +34015,7 @@ O(0) 1.669e-13 H[13C]O[18O]2- 2.084e-10 1.906e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.863e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.199 -137.198 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.360 -137.359 0.001 (0) [14C](4) 1.542e-15 H[14C]O3- 1.245e-15 1.139e-15 -14.905 -14.943 -0.039 (0) [14C]O2 2.591e-16 2.596e-16 -15.586 -15.586 0.001 (0) @@ -34346,23 +34043,23 @@ O(0) 1.669e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.323e-16 - O[18O] 3.317e-16 3.322e-16 -15.479 -15.479 0.001 (0) - [18O]2 3.309e-19 3.314e-19 -18.480 -18.480 0.001 (0) +[18O](0) 4.000e-16 + O[18O] 3.992e-16 3.998e-16 -15.399 -15.398 0.001 (0) + [18O]2 3.982e-19 3.988e-19 -18.400 -18.399 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.71 -126.57 -2.86 [13C]H4 + [13C]H4(g) -123.87 -126.73 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.48 -20.99 -1.50 [14C][18O]2 - [14C]H4(g) -134.34 -137.20 -2.86 [14C]H4 + [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 [14C]O2(g) -14.12 -15.59 -1.47 [14C]O2 [14C]O[18O](g) -16.50 -18.29 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -16.11 -18.40 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34376,14 +34073,14 @@ O(0) 1.669e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.75 -124.61 -2.86 CH4 + CH4(g) -121.91 -124.77 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.54 -39.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.19 -13.08 -2.89 O2 - O[18O](g) -12.89 -15.78 -2.89 O[18O] + O2(g) -10.11 -13.00 -2.89 O2 + O[18O](g) -12.81 -15.70 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34453,7 +34150,7 @@ Calcite 1.01e-02 R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9943 permil R(13C) CO2(aq) 1.10342e-02 -13.063 permil - R(14C) CO2(aq) 2.52045e-13 21.434 pmc + R(14C) CO2(aq) 2.52044e-13 21.434 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9943 permil R(13C) HCO3- 1.11301e-02 -4.4767 permil @@ -34473,12 +34170,12 @@ Calcite 1.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2393e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2503e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6444e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5749e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34498,14 +34195,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.281 Adjusted to redox equilibrium + pe = 11.295 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34520,7 +34217,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.759 -124.758 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.869 -124.869 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -34549,13 +34246,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.069e-08 6.079e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.103e-40 - H2 2.052e-40 2.055e-40 -39.688 -39.687 0.001 (0) -O(0) 1.971e-13 - O2 9.816e-14 9.832e-14 -13.008 -13.007 0.001 (0) - O[18O] 3.917e-16 3.923e-16 -15.407 -15.406 0.001 (0) +H(0) 3.849e-40 + H2 1.925e-40 1.928e-40 -39.716 -39.715 0.001 (0) +O(0) 2.239e-13 + O2 1.115e-13 1.117e-13 -12.953 -12.952 0.001 (0) + O[18O] 4.450e-16 4.457e-16 -15.352 -15.351 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.716 -126.715 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.827 -126.826 0.001 (0) [13C](4) 6.490e-05 H[13C]O3- 5.235e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -34575,7 +34272,7 @@ O(0) 1.971e-13 H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.305e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.357 -137.356 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.468 -137.467 0.001 (0) [14C](4) 1.493e-15 H[14C]O3- 1.206e-15 1.104e-15 -14.919 -14.957 -0.039 (0) [14C]O2 2.510e-16 2.514e-16 -15.600 -15.600 0.001 (0) @@ -34603,23 +34300,23 @@ O(0) 1.971e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.925e-16 - O[18O] 3.917e-16 3.923e-16 -15.407 -15.406 0.001 (0) - [18O]2 3.908e-19 3.914e-19 -18.408 -18.407 0.001 (0) +[18O](0) 4.459e-16 + O[18O] 4.450e-16 4.457e-16 -15.352 -15.351 0.001 (0) + [18O]2 4.439e-19 4.447e-19 -18.353 -18.352 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.86 -126.72 -2.86 [13C]H4 + [13C]H4(g) -123.97 -126.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.50 -21.00 -1.50 [14C][18O]2 - [14C]H4(g) -134.50 -137.36 -2.86 [14C]H4 + [14C]H4(g) -134.61 -137.47 -2.86 [14C]H4 [14C]O2(g) -14.13 -15.60 -1.47 [14C]O2 [14C]O[18O](g) -16.51 -18.30 -1.79 [14C]O[18O] - [18O]2(g) -16.12 -18.41 -2.29 [18O]2 + [18O]2(g) -16.06 -18.35 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34633,14 +34330,14 @@ O(0) 1.971e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.90 -124.76 -2.86 CH4 + CH4(g) -122.01 -124.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.54 -39.69 -3.15 H2 + H2(g) -36.56 -39.71 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.11 -13.01 -2.89 O2 - O[18O](g) -12.82 -15.71 -2.89 O[18O] + O2(g) -10.06 -12.95 -2.89 O2 + O[18O](g) -12.76 -15.65 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34704,7 +34401,7 @@ Calcite 1.06e-02 R(18O) 1.99519e-03 -4.9926 permil R(13C) 1.11152e-02 -5.8101 permil - R(14C) 2.47901e-13 21.082 pmc + R(14C) 2.47900e-13 21.082 pmc R(18O) H2O(l) 1.99519e-03 -4.9941 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil @@ -34717,10 +34414,10 @@ Calcite 1.06e-02 R(14C) HCO3- 2.48633e-13 21.144 pmc R(18O) CO3-2 1.99519e-03 -4.9941 permil R(13C) CO3-2 1.11157e-02 -5.7665 permil - R(14C) CO3-2 2.47920e-13 21.084 pmc + R(14C) CO3-2 2.47919e-13 21.084 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11538e-02 -2.3656 permil - R(14C) Calcite 2.49619e-13 21.228 pmc + R(14C) Calcite 2.49618e-13 21.228 pmc --------------------------------Isotope Alphas--------------------------------- @@ -34730,12 +34427,12 @@ Calcite 1.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2756e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2554e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6046e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.67e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -34755,14 +34452,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.273 Adjusted to redox equilibrium + pe = 11.285 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -34777,7 +34474,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.699 -124.698 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.788 -124.787 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -34806,13 +34503,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.070e-08 6.080e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.246e-40 - H2 2.123e-40 2.126e-40 -39.673 -39.672 0.001 (0) -O(0) 1.841e-13 - O2 9.167e-14 9.182e-14 -13.038 -13.037 0.001 (0) - O[18O] 3.658e-16 3.664e-16 -15.437 -15.436 0.001 (0) +H(0) 4.035e-40 + H2 2.017e-40 2.021e-40 -39.695 -39.695 0.001 (0) +O(0) 2.038e-13 + O2 1.015e-13 1.017e-13 -12.993 -12.993 0.001 (0) + O[18O] 4.051e-16 4.058e-16 -15.392 -15.392 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.656 -126.656 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.745 -126.744 0.001 (0) [13C](4) 6.491e-05 H[13C]O3- 5.236e-05 4.790e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -34832,7 +34529,7 @@ O(0) 1.841e-13 H[13C]O[18O]2- 2.084e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.311 -137.310 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.400 -137.399 0.001 (0) [14C](4) 1.448e-15 H[14C]O3- 1.169e-15 1.070e-15 -14.932 -14.971 -0.039 (0) [14C]O2 2.433e-16 2.437e-16 -15.614 -15.613 0.001 (0) @@ -34860,23 +34557,23 @@ O(0) 1.841e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.665e-16 - O[18O] 3.658e-16 3.664e-16 -15.437 -15.436 0.001 (0) - [18O]2 3.649e-19 3.655e-19 -18.438 -18.437 0.001 (0) +[18O](0) 4.059e-16 + O[18O] 4.051e-16 4.058e-16 -15.392 -15.392 0.001 (0) + [18O]2 4.041e-19 4.048e-19 -18.393 -18.393 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 + [13C]H4(g) -123.88 -126.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.51 -21.01 -1.50 [14C][18O]2 - [14C]H4(g) -134.45 -137.31 -2.86 [14C]H4 + [14C]H4(g) -134.54 -137.40 -2.86 [14C]H4 [14C]O2(g) -14.14 -15.61 -1.47 [14C]O2 [14C]O[18O](g) -16.53 -18.31 -1.79 [14C]O[18O] - [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + [18O]2(g) -16.10 -18.39 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -34890,14 +34587,14 @@ O(0) 1.841e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.84 -124.70 -2.86 CH4 + CH4(g) -121.93 -124.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 + H2(g) -36.54 -39.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.14 -13.04 -2.89 O2 - O[18O](g) -12.84 -15.74 -2.89 O[18O] + O2(g) -10.10 -12.99 -2.89 O2 + O[18O](g) -12.80 -15.69 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -34967,14 +34664,14 @@ Calcite 1.11e-02 R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.994 permil R(13C) CO2(aq) 1.10371e-02 -12.795 permil - R(14C) CO2(aq) 2.37135e-13 20.166 pmc + R(14C) CO2(aq) 2.37134e-13 20.166 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.994 permil R(13C) HCO3- 1.11332e-02 -4.2068 permil - R(14C) HCO3- 2.41279e-13 20.519 pmc + R(14C) HCO3- 2.41278e-13 20.519 pmc R(18O) CO3-2 1.99519e-03 -4.994 permil R(13C) CO3-2 1.11172e-02 -5.6359 permil - R(14C) CO3-2 2.40587e-13 20.46 pmc + R(14C) CO3-2 2.40586e-13 20.46 pmc R(18O) Calcite 2.05263e-03 23.652 permil R(13C) Calcite 1.11552e-02 -2.2345 permil R(14C) Calcite 2.42235e-13 20.6 pmc @@ -34987,12 +34684,12 @@ Calcite 1.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2758e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5935e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5926e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35012,14 +34709,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.273 Adjusted to redox equilibrium + pe = 11.281 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35034,7 +34731,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.700 -124.699 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.758 -124.757 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -35063,13 +34760,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.071e-08 6.081e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.245e-40 - H2 2.122e-40 2.126e-40 -39.673 -39.672 0.001 (0) -O(0) 1.842e-13 - O2 9.173e-14 9.188e-14 -13.038 -13.037 0.001 (0) - O[18O] 3.660e-16 3.666e-16 -15.436 -15.436 0.001 (0) +H(0) 4.105e-40 + H2 2.052e-40 2.056e-40 -39.688 -39.687 0.001 (0) +O(0) 1.969e-13 + O2 9.807e-14 9.823e-14 -13.008 -13.008 0.001 (0) + O[18O] 3.913e-16 3.920e-16 -15.407 -15.407 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.657 -126.656 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.715 -126.714 0.001 (0) [13C](4) 6.492e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -35089,7 +34786,7 @@ O(0) 1.842e-13 H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.730 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.325 -137.324 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.383 -137.382 0.001 (0) [14C](4) 1.405e-15 H[14C]O3- 1.135e-15 1.038e-15 -14.945 -14.984 -0.039 (0) [14C]O2 2.361e-16 2.365e-16 -15.627 -15.626 0.001 (0) @@ -35117,23 +34814,23 @@ O(0) 1.842e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.667e-16 - O[18O] 3.660e-16 3.666e-16 -15.436 -15.436 0.001 (0) - [18O]2 3.651e-19 3.657e-19 -18.438 -18.437 0.001 (0) +[18O](0) 3.921e-16 + O[18O] 3.913e-16 3.920e-16 -15.407 -15.407 0.001 (0) + [18O]2 3.904e-19 3.910e-19 -18.408 -18.408 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.80 -126.66 -2.86 [13C]H4 + [13C]H4(g) -123.85 -126.71 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.52 -21.03 -1.50 [14C][18O]2 - [14C]H4(g) -134.46 -137.32 -2.86 [14C]H4 + [14C]H4(g) -134.52 -137.38 -2.86 [14C]H4 [14C]O2(g) -14.16 -15.63 -1.47 [14C]O2 [14C]O[18O](g) -16.54 -18.33 -1.79 [14C]O[18O] - [18O]2(g) -16.15 -18.44 -2.29 [18O]2 + [18O]2(g) -16.12 -18.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35147,14 +34844,14 @@ O(0) 1.842e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.84 -124.70 -2.86 CH4 + CH4(g) -121.90 -124.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.52 -39.67 -3.15 H2 + H2(g) -36.54 -39.69 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.14 -13.04 -2.89 O2 - O[18O](g) -12.84 -15.74 -2.89 O[18O] + O2(g) -10.12 -13.01 -2.89 O2 + O[18O](g) -12.82 -15.71 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35244,12 +34941,12 @@ Calcite 1.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2419e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2543e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6163e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6153e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35269,14 +34966,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.262 Adjusted to redox equilibrium + pe = 11.265 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35291,7 +34988,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.606 -124.606 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.635 -124.634 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -35320,13 +35017,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.479e-40 - H2 2.239e-40 2.243e-40 -39.650 -39.649 0.001 (0) -O(0) 1.654e-13 - O2 8.238e-14 8.251e-14 -13.084 -13.083 0.001 (0) - O[18O] 3.287e-16 3.293e-16 -15.483 -15.482 0.001 (0) +H(0) 4.406e-40 + H2 2.203e-40 2.206e-40 -39.657 -39.656 0.001 (0) +O(0) 1.710e-13 + O2 8.514e-14 8.528e-14 -13.070 -13.069 0.001 (0) + O[18O] 3.397e-16 3.403e-16 -15.469 -15.468 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.563 -126.563 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.592 -126.591 0.001 (0) [13C](4) 6.493e-05 H[13C]O3- 5.237e-05 4.791e-05 -4.281 -4.320 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -35346,7 +35043,7 @@ O(0) 1.654e-13 H[13C]O[18O]2- 2.085e-10 1.907e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.244 -137.243 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.273 -137.272 0.001 (0) [14C](4) 1.365e-15 H[14C]O3- 1.102e-15 1.008e-15 -14.958 -14.996 -0.039 (0) [14C]O2 2.294e-16 2.297e-16 -15.639 -15.639 0.001 (0) @@ -35374,23 +35071,23 @@ O(0) 1.654e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.294e-16 - O[18O] 3.287e-16 3.293e-16 -15.483 -15.482 0.001 (0) - [18O]2 3.279e-19 3.285e-19 -18.484 -18.484 0.001 (0) +[18O](0) 3.404e-16 + O[18O] 3.397e-16 3.403e-16 -15.469 -15.468 0.001 (0) + [18O]2 3.389e-19 3.395e-19 -18.470 -18.469 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.86 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.70 -126.56 -2.86 [13C]H4 + [13C]H4(g) -123.73 -126.59 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.54 -21.04 -1.50 [14C][18O]2 - [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 + [14C]H4(g) -134.41 -137.27 -2.86 [14C]H4 [14C]O2(g) -14.17 -15.64 -1.47 [14C]O2 [14C]O[18O](g) -16.55 -18.34 -1.79 [14C]O[18O] - [18O]2(g) -16.19 -18.48 -2.29 [18O]2 + [18O]2(g) -16.18 -18.47 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35404,14 +35101,14 @@ O(0) 1.654e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.75 -124.61 -2.86 CH4 + CH4(g) -121.77 -124.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.50 -39.65 -3.15 H2 + H2(g) -36.51 -39.66 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.19 -13.08 -2.89 O2 - O[18O](g) -12.89 -15.78 -2.89 O[18O] + O2(g) -10.18 -13.07 -2.89 O2 + O[18O](g) -12.88 -15.77 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35475,7 +35172,7 @@ Calcite 1.21e-02 R(18O) 1.99519e-03 -4.9922 permil R(13C) 1.11194e-02 -5.44 permil - R(14C) 2.27132e-13 19.316 pmc + R(14C) 2.27131e-13 19.316 pmc R(18O) H2O(l) 1.99519e-03 -4.9937 permil R(18O) OH- 1.92122e-03 -41.881 permil R(18O) H3O+ 2.04132e-03 18.014 permil @@ -35501,12 +35198,12 @@ Calcite 1.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2723e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2845e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6119e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6098e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35526,14 +35223,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.260 Adjusted to redox equilibrium + pe = 11.263 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35548,7 +35245,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.589 -124.588 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.618 -124.617 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -35577,13 +35274,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.072e-08 6.082e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.525e-40 - H2 2.262e-40 2.266e-40 -39.645 -39.645 0.001 (0) -O(0) 1.621e-13 - O2 8.072e-14 8.085e-14 -13.093 -13.092 0.001 (0) - O[18O] 3.221e-16 3.226e-16 -15.492 -15.491 0.001 (0) +H(0) 4.448e-40 + H2 2.224e-40 2.228e-40 -39.653 -39.652 0.001 (0) +O(0) 1.677e-13 + O2 8.351e-14 8.365e-14 -13.078 -13.078 0.001 (0) + O[18O] 3.332e-16 3.338e-16 -15.477 -15.477 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.546 -126.545 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.575 -126.575 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.792e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -35603,7 +35300,7 @@ O(0) 1.621e-13 H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.720 -0.039 (0) [13C]O2[18O]-2 1.864e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.239 -137.238 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.268 -137.267 0.001 (0) [14C](4) 1.326e-15 H[14C]O3- 1.071e-15 9.803e-16 -14.970 -15.009 -0.039 (0) [14C]O2 2.230e-16 2.233e-16 -15.652 -15.651 0.001 (0) @@ -35631,23 +35328,23 @@ O(0) 1.621e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.228e-16 - O[18O] 3.221e-16 3.226e-16 -15.492 -15.491 0.001 (0) - [18O]2 3.213e-19 3.219e-19 -18.493 -18.492 0.001 (0) +[18O](0) 3.339e-16 + O[18O] 3.332e-16 3.338e-16 -15.477 -15.477 0.001 (0) + [18O]2 3.324e-19 3.330e-19 -18.478 -18.478 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.69 -126.55 -2.86 [13C]H4 + [13C]H4(g) -123.71 -126.57 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.55 -21.05 -1.50 [14C][18O]2 - [14C]H4(g) -134.38 -137.24 -2.86 [14C]H4 + [14C]H4(g) -134.41 -137.27 -2.86 [14C]H4 [14C]O2(g) -14.18 -15.65 -1.47 [14C]O2 [14C]O[18O](g) -16.56 -18.35 -1.79 [14C]O[18O] - [18O]2(g) -16.20 -18.49 -2.29 [18O]2 + [18O]2(g) -16.19 -18.48 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35661,14 +35358,14 @@ O(0) 1.621e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.73 -124.59 -2.86 CH4 + CH4(g) -121.76 -124.62 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.49 -39.64 -3.15 H2 + H2(g) -36.50 -39.65 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.20 -13.09 -2.89 O2 - O[18O](g) -12.90 -15.79 -2.89 O[18O] + O2(g) -10.19 -13.08 -2.89 O2 + O[18O](g) -12.89 -15.78 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35742,7 +35439,7 @@ Calcite 1.26e-02 R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9936 permil R(13C) HCO3- 1.11371e-02 -3.8569 permil - R(14C) HCO3- 2.21614e-13 18.846 pmc + R(14C) HCO3- 2.21613e-13 18.846 pmc R(18O) CO3-2 1.99519e-03 -4.9936 permil R(13C) CO3-2 1.11211e-02 -5.2865 permil R(14C) CO3-2 2.20978e-13 18.792 pmc @@ -35758,12 +35455,12 @@ Calcite 1.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7769e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7748e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -35783,14 +35480,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.258 Adjusted to redox equilibrium + pe = 11.246 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -35805,7 +35502,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.573 -124.572 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.483 -124.482 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -35834,13 +35531,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.073e-08 6.083e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.565e-40 - H2 2.283e-40 2.286e-40 -39.642 -39.641 0.001 (0) -O(0) 1.592e-13 - O2 7.929e-14 7.942e-14 -13.101 -13.100 0.001 (0) - O[18O] 3.164e-16 3.169e-16 -15.500 -15.499 0.001 (0) +H(0) 4.808e-40 + H2 2.404e-40 2.408e-40 -39.619 -39.618 0.001 (0) +O(0) 1.435e-13 + O2 7.147e-14 7.159e-14 -13.146 -13.145 0.001 (0) + O[18O] 2.852e-16 2.857e-16 -15.545 -15.544 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.530 -126.529 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.440 -126.439 0.001 (0) [13C](4) 6.494e-05 H[13C]O3- 5.238e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.099e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -35860,7 +35557,7 @@ O(0) 1.592e-13 H[13C]O[18O]2- 2.085e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.235 -137.234 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.145 -137.144 0.001 (0) [14C](4) 1.290e-15 H[14C]O3- 1.042e-15 9.536e-16 -14.982 -15.021 -0.039 (0) [14C]O2 2.169e-16 2.173e-16 -15.664 -15.663 0.001 (0) @@ -35888,23 +35585,23 @@ O(0) 1.592e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 3.170e-16 - O[18O] 3.164e-16 3.169e-16 -15.500 -15.499 0.001 (0) - [18O]2 3.156e-19 3.162e-19 -18.501 -18.500 0.001 (0) +[18O](0) 2.858e-16 + O[18O] 2.852e-16 2.857e-16 -15.545 -15.544 0.001 (0) + [18O]2 2.845e-19 2.850e-19 -18.546 -18.545 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.67 -126.53 -2.86 [13C]H4 + [13C]H4(g) -123.58 -126.44 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.56 -21.06 -1.50 [14C][18O]2 - [14C]H4(g) -134.37 -137.23 -2.86 [14C]H4 + [14C]H4(g) -134.28 -137.14 -2.86 [14C]H4 [14C]O2(g) -14.19 -15.66 -1.47 [14C]O2 [14C]O[18O](g) -16.58 -18.36 -1.79 [14C]O[18O] - [18O]2(g) -16.21 -18.50 -2.29 [18O]2 + [18O]2(g) -16.25 -18.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -35918,14 +35615,14 @@ O(0) 1.592e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.71 -124.57 -2.86 CH4 + CH4(g) -121.62 -124.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.49 -39.64 -3.15 H2 + H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.21 -13.10 -2.89 O2 - O[18O](g) -12.91 -15.80 -2.89 O[18O] + O2(g) -10.25 -13.15 -2.89 O2 + O[18O](g) -12.95 -15.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -35995,7 +35692,7 @@ Calcite 1.31e-02 R(18O) H3O+ 2.04132e-03 18.014 permil R(18O) O2(aq) 1.99519e-03 -4.9934 permil R(13C) CO2(aq) 1.10422e-02 -12.345 permil - R(14C) CO2(aq) 2.12047e-13 18.033 pmc + R(14C) CO2(aq) 2.12046e-13 18.033 pmc R(18O) CO2(aq) 2.07915e-03 36.88 permil R(18O) HCO3- 1.99519e-03 -4.9934 permil R(13C) HCO3- 1.11382e-02 -3.7526 permil @@ -36005,7 +35702,7 @@ Calcite 1.31e-02 R(14C) CO3-2 2.15133e-13 18.295 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11603e-02 -1.7794 permil - R(14C) Calcite 2.16608e-13 18.421 pmc + R(14C) Calcite 2.16607e-13 18.421 pmc --------------------------------Isotope Alphas--------------------------------- @@ -36015,12 +35712,12 @@ Calcite 1.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2947e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2754e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6793e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7467e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36040,14 +35737,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.228 Adjusted to redox equilibrium + pe = 11.213 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36062,7 +35759,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.336 -124.335 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.215 -124.214 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -36091,13 +35788,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.233e-40 - H2 2.617e-40 2.621e-40 -39.582 -39.582 0.001 (0) -O(0) 1.212e-13 - O2 6.035e-14 6.044e-14 -13.219 -13.219 0.001 (0) - O[18O] 2.408e-16 2.412e-16 -15.618 -15.618 0.001 (0) +H(0) 5.611e-40 + H2 2.805e-40 2.810e-40 -39.552 -39.551 0.001 (0) +O(0) 1.054e-13 + O2 5.249e-14 5.258e-14 -13.280 -13.279 0.001 (0) + O[18O] 2.095e-16 2.098e-16 -15.679 -15.678 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.293 -126.292 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.172 -126.171 0.001 (0) [13C](4) 6.495e-05 H[13C]O3- 5.239e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.101e-05 -4.959 -4.958 0.001 (0) @@ -36117,7 +35814,7 @@ O(0) 1.212e-13 H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.306e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.010 -137.009 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.889 -136.888 0.001 (0) [14C](4) 1.256e-15 H[14C]O3- 1.015e-15 9.284e-16 -14.994 -15.032 -0.039 (0) [14C]O2 2.112e-16 2.115e-16 -15.675 -15.675 0.001 (0) @@ -36145,23 +35842,23 @@ O(0) 1.212e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.413e-16 - O[18O] 2.408e-16 2.412e-16 -15.618 -15.618 0.001 (0) - [18O]2 2.402e-19 2.406e-19 -18.619 -18.619 0.001 (0) +[18O](0) 2.099e-16 + O[18O] 2.095e-16 2.098e-16 -15.679 -15.678 0.001 (0) + [18O]2 2.090e-19 2.093e-19 -18.680 -18.679 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 + [13C]H4(g) -123.31 -126.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.57 -21.07 -1.50 [14C][18O]2 - [14C]H4(g) -134.15 -137.01 -2.86 [14C]H4 + [14C]H4(g) -134.03 -136.89 -2.86 [14C]H4 [14C]O2(g) -14.21 -15.67 -1.47 [14C]O2 [14C]O[18O](g) -16.59 -18.37 -1.79 [14C]O[18O] - [18O]2(g) -16.33 -18.62 -2.29 [18O]2 + [18O]2(g) -16.39 -18.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36175,14 +35872,14 @@ O(0) 1.212e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.48 -124.34 -2.86 CH4 + CH4(g) -121.35 -124.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 + H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] + O2(g) -10.39 -13.28 -2.89 O2 + O[18O](g) -13.09 -15.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36252,7 +35949,7 @@ Calcite 1.36e-02 R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9933 permil R(13C) CO2(aq) 1.10433e-02 -12.247 permil - R(14C) CO2(aq) 2.06583e-13 17.568 pmc + R(14C) CO2(aq) 2.06582e-13 17.568 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9933 permil R(13C) HCO3- 1.11394e-02 -3.6537 permil @@ -36272,12 +35969,12 @@ Calcite 1.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2258e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2395e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7569e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7571e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36297,14 +35994,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.203 Adjusted to redox equilibrium + pe = 11.192 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36319,7 +36016,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.132 -124.131 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.051 -124.050 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -36348,13 +36045,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.074e-08 6.084e-08 -7.217 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.886e-40 - H2 2.943e-40 2.948e-40 -39.531 -39.530 0.001 (0) -O(0) 9.578e-14 - O2 4.770e-14 4.778e-14 -13.321 -13.321 0.001 (0) - O[18O] 1.903e-16 1.907e-16 -15.720 -15.720 0.001 (0) +H(0) 6.166e-40 + H2 3.083e-40 3.088e-40 -39.511 -39.510 0.001 (0) +O(0) 8.729e-14 + O2 4.347e-14 4.354e-14 -13.362 -13.361 0.001 (0) + O[18O] 1.735e-16 1.738e-16 -15.761 -15.760 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.089 -126.088 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.008 -126.007 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.240e-05 4.793e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -36374,7 +36071,7 @@ O(0) 9.578e-14 H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.817 -136.816 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.736 -136.735 0.001 (0) [14C](4) 1.224e-15 H[14C]O3- 9.887e-16 9.045e-16 -15.005 -15.044 -0.039 (0) [14C]O2 2.057e-16 2.061e-16 -15.687 -15.686 0.001 (0) @@ -36402,23 +36099,23 @@ O(0) 9.578e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.907e-16 - O[18O] 1.903e-16 1.907e-16 -15.720 -15.720 0.001 (0) - [18O]2 1.899e-19 1.902e-19 -18.722 -18.721 0.001 (0) +[18O](0) 1.738e-16 + O[18O] 1.735e-16 1.738e-16 -15.761 -15.760 0.001 (0) + [18O]2 1.731e-19 1.733e-19 -18.762 -18.761 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.23 -126.09 -2.86 [13C]H4 + [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.58 -21.09 -1.50 [14C][18O]2 - [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 + [14C]H4(g) -133.88 -136.74 -2.86 [14C]H4 [14C]O2(g) -14.22 -15.69 -1.47 [14C]O2 [14C]O[18O](g) -16.60 -18.39 -1.79 [14C]O[18O] - [18O]2(g) -16.43 -18.72 -2.29 [18O]2 + [18O]2(g) -16.47 -18.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36432,14 +36129,14 @@ O(0) 9.578e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.27 -124.13 -2.86 CH4 + CH4(g) -121.19 -124.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 + H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.43 -13.32 -2.89 O2 - O[18O](g) -13.13 -16.02 -2.89 O[18O] + O2(g) -10.47 -13.36 -2.89 O2 + O[18O](g) -13.17 -16.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36513,7 +36210,7 @@ Calcite 1.41e-02 R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9932 permil R(13C) HCO3- 1.11404e-02 -3.5597 permil - R(14C) HCO3- 2.04913e-13 17.426 pmc + R(14C) HCO3- 2.04912e-13 17.426 pmc R(18O) CO3-2 1.99519e-03 -4.9932 permil R(13C) CO3-2 1.11244e-02 -4.9897 permil R(14C) CO3-2 2.04325e-13 17.376 pmc @@ -36529,12 +36226,12 @@ Calcite 1.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2362e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7297e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8663e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -36554,14 +36251,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.201 Adjusted to redox equilibrium + pe = 11.191 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36576,7 +36273,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.119 -124.119 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.037 -124.036 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -36605,13 +36302,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.928e-40 - H2 2.964e-40 2.969e-40 -39.528 -39.527 0.001 (0) -O(0) 9.442e-14 - O2 4.702e-14 4.710e-14 -13.328 -13.327 0.001 (0) - O[18O] 1.876e-16 1.879e-16 -15.727 -15.726 0.001 (0) +H(0) 6.216e-40 + H2 3.108e-40 3.113e-40 -39.507 -39.507 0.001 (0) +O(0) 8.587e-14 + O2 4.276e-14 4.283e-14 -13.369 -13.368 0.001 (0) + O[18O] 1.706e-16 1.709e-16 -15.768 -15.767 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.076 -126.075 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.994 -125.993 0.001 (0) [13C](4) 6.496e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -36631,7 +36328,7 @@ O(0) 9.442e-14 H[13C]O[18O]2- 2.086e-10 1.908e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.815 -136.815 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.733 -136.732 0.001 (0) [14C](4) 1.193e-15 H[14C]O3- 9.638e-16 8.818e-16 -15.016 -15.055 -0.039 (0) [14C]O2 2.006e-16 2.009e-16 -15.698 -15.697 0.001 (0) @@ -36659,23 +36356,23 @@ O(0) 9.442e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.880e-16 - O[18O] 1.876e-16 1.879e-16 -15.727 -15.726 0.001 (0) - [18O]2 1.872e-19 1.875e-19 -18.728 -18.727 0.001 (0) +[18O](0) 1.710e-16 + O[18O] 1.706e-16 1.709e-16 -15.768 -15.767 0.001 (0) + [18O]2 1.702e-19 1.705e-19 -18.769 -18.768 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.22 -126.08 -2.86 [13C]H4 + [13C]H4(g) -123.13 -125.99 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.59 -21.10 -1.50 [14C][18O]2 - [14C]H4(g) -133.95 -136.81 -2.86 [14C]H4 + [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 [14C]O2(g) -14.23 -15.70 -1.47 [14C]O2 [14C]O[18O](g) -16.61 -18.40 -1.79 [14C]O[18O] - [18O]2(g) -16.44 -18.73 -2.29 [18O]2 + [18O]2(g) -16.48 -18.77 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36689,14 +36386,14 @@ O(0) 9.442e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.26 -124.12 -2.86 CH4 + CH4(g) -121.18 -124.04 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.38 -39.53 -3.15 H2 + H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.43 -13.33 -2.89 O2 - O[18O](g) -13.13 -16.03 -2.89 O[18O] + O2(g) -10.48 -13.37 -2.89 O2 + O[18O](g) -13.18 -16.07 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -36760,7 +36457,7 @@ Calcite 1.46e-02 R(18O) 1.99519e-03 -4.9915 permil R(13C) 1.11249e-02 -4.944 permil - R(14C) 1.99303e-13 16.949 pmc + R(14C) 1.99302e-13 16.949 pmc R(18O) H2O(l) 1.99519e-03 -4.993 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil @@ -36786,9 +36483,9 @@ Calcite 1.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2552e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6891e-09 0 @@ -36811,14 +36508,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.140 Adjusted to redox equilibrium + pe = 11.137 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -36833,7 +36530,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.634 -123.633 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.608 -123.608 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -36862,13 +36559,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.075e-08 6.085e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.840e-40 - H2 3.920e-40 3.926e-40 -39.407 -39.406 0.001 (0) -O(0) 5.399e-14 - O2 2.689e-14 2.693e-14 -13.570 -13.570 0.001 (0) - O[18O] 1.073e-16 1.075e-16 -15.969 -15.969 0.001 (0) +H(0) 7.955e-40 + H2 3.978e-40 3.984e-40 -39.400 -39.400 0.001 (0) +O(0) 5.243e-14 + O2 2.611e-14 2.616e-14 -13.583 -13.582 0.001 (0) + O[18O] 1.042e-16 1.044e-16 -15.982 -15.981 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.591 -125.590 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.565 -125.565 0.001 (0) [13C](4) 6.497e-05 H[13C]O3- 5.240e-05 4.794e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -36888,7 +36585,7 @@ O(0) 5.399e-14 H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.865e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.340 -136.340 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.315 -136.314 0.001 (0) [14C](4) 1.164e-15 H[14C]O3- 9.402e-16 8.602e-16 -15.027 -15.065 -0.039 (0) [14C]O2 1.956e-16 1.960e-16 -15.709 -15.708 0.001 (0) @@ -36916,23 +36613,23 @@ O(0) 5.399e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.075e-16 - O[18O] 1.073e-16 1.075e-16 -15.969 -15.969 0.001 (0) - [18O]2 1.070e-19 1.072e-19 -18.971 -18.970 0.001 (0) +[18O](0) 1.044e-16 + O[18O] 1.042e-16 1.044e-16 -15.982 -15.981 0.001 (0) + [18O]2 1.039e-19 1.041e-19 -18.983 -18.982 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.73 -125.59 -2.86 [13C]H4 + [13C]H4(g) -122.70 -125.56 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.60 -21.11 -1.50 [14C][18O]2 - [14C]H4(g) -133.48 -136.34 -2.86 [14C]H4 + [14C]H4(g) -133.45 -136.31 -2.86 [14C]H4 [14C]O2(g) -14.24 -15.71 -1.47 [14C]O2 [14C]O[18O](g) -16.62 -18.41 -1.79 [14C]O[18O] - [18O]2(g) -16.68 -18.97 -2.29 [18O]2 + [18O]2(g) -16.69 -18.98 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -36946,14 +36643,14 @@ O(0) 5.399e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.77 -123.63 -2.86 CH4 + CH4(g) -120.75 -123.61 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.26 -39.41 -3.15 H2 + H2(g) -36.25 -39.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.68 -13.57 -2.89 O2 - O[18O](g) -13.38 -16.27 -2.89 O[18O] + O2(g) -10.69 -13.58 -2.89 O2 + O[18O](g) -13.39 -16.28 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37017,7 +36714,7 @@ Calcite 1.51e-02 R(18O) 1.99519e-03 -4.9914 permil R(13C) 1.11259e-02 -4.8591 permil - R(14C) 1.94536e-13 16.544 pmc + R(14C) 1.94535e-13 16.544 pmc R(18O) H2O(l) 1.99519e-03 -4.9929 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.015 permil @@ -37030,7 +36727,7 @@ Calcite 1.51e-02 R(14C) HCO3- 1.95110e-13 16.593 pmc R(18O) CO3-2 1.99519e-03 -4.9929 permil R(13C) CO3-2 1.11264e-02 -4.8155 permil - R(14C) CO3-2 1.94551e-13 16.545 pmc + R(14C) CO3-2 1.94550e-13 16.545 pmc R(18O) Calcite 2.05263e-03 23.653 permil R(13C) Calcite 1.11644e-02 -1.4113 permil R(14C) Calcite 1.95884e-13 16.658 pmc @@ -37043,12 +36740,12 @@ Calcite 1.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2571e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.27e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.833e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7639e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37068,14 +36765,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.161 Adjusted to redox equilibrium + pe = 11.131 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37090,7 +36787,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.799 -123.798 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.562 -123.561 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -37119,13 +36816,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.129e-40 - H2 3.565e-40 3.570e-40 -39.448 -39.447 0.001 (0) -O(0) 6.529e-14 - O2 3.251e-14 3.257e-14 -13.488 -13.487 0.001 (0) - O[18O] 1.297e-16 1.300e-16 -15.887 -15.886 0.001 (0) +H(0) 8.172e-40 + H2 4.086e-40 4.093e-40 -39.389 -39.388 0.001 (0) +O(0) 4.969e-14 + O2 2.475e-14 2.479e-14 -13.606 -13.606 0.001 (0) + O[18O] 9.875e-17 9.891e-17 -16.005 -16.005 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.756 -125.755 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.519 -125.518 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -37145,7 +36842,7 @@ O(0) 6.529e-14 H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.516 -136.515 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.279 -136.278 0.001 (0) [14C](4) 1.136e-15 H[14C]O3- 9.177e-16 8.396e-16 -15.037 -15.076 -0.039 (0) [14C]O2 1.910e-16 1.913e-16 -15.719 -15.718 0.001 (0) @@ -37173,23 +36870,23 @@ O(0) 6.529e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.300e-16 - O[18O] 1.297e-16 1.300e-16 -15.887 -15.886 0.001 (0) - [18O]2 1.294e-19 1.296e-19 -18.888 -18.887 0.001 (0) +[18O](0) 9.895e-17 + O[18O] 9.875e-17 9.891e-17 -16.005 -16.005 0.001 (0) + [18O]2 9.851e-20 9.868e-20 -19.007 -19.006 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.89 -125.75 -2.86 [13C]H4 + [13C]H4(g) -122.66 -125.52 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.61 -21.12 -1.50 [14C][18O]2 - [14C]H4(g) -133.66 -136.52 -2.86 [14C]H4 + [14C]H4(g) -133.42 -136.28 -2.86 [14C]H4 [14C]O2(g) -14.25 -15.72 -1.47 [14C]O2 [14C]O[18O](g) -16.63 -18.42 -1.79 [14C]O[18O] - [18O]2(g) -16.60 -18.89 -2.29 [18O]2 + [18O]2(g) -16.72 -19.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37203,14 +36900,14 @@ O(0) 6.529e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.94 -123.80 -2.86 CH4 + CH4(g) -120.70 -123.56 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 + H2(g) -36.24 -39.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.59 -13.49 -2.89 O2 - O[18O](g) -13.29 -16.19 -2.89 O[18O] + O2(g) -10.71 -13.61 -2.89 O2 + O[18O](g) -13.41 -16.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37280,14 +36977,14 @@ Calcite 1.56e-02 R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9927 permil R(13C) CO2(aq) 1.10472e-02 -11.9 permil - R(14C) CO2(aq) 1.87280e-13 15.927 pmc + R(14C) CO2(aq) 1.87279e-13 15.927 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9927 permil R(13C) HCO3- 1.11433e-02 -3.3041 permil R(14C) HCO3- 1.90552e-13 16.205 pmc R(18O) CO3-2 1.99519e-03 -4.9927 permil R(13C) CO3-2 1.11273e-02 -4.7344 permil - R(14C) CO3-2 1.90006e-13 16.159 pmc + R(14C) CO3-2 1.90006e-13 16.158 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11653e-02 -1.33 permil R(14C) Calcite 1.91308e-13 16.269 pmc @@ -37300,12 +36997,12 @@ Calcite 1.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2605e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2747e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.562e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6289e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37325,14 +37022,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.162 Adjusted to redox equilibrium + pe = 11.133 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37347,7 +37044,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.810 -123.810 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.575 -123.574 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -37376,13 +37073,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.076e-08 6.086e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.082e-40 - H2 3.541e-40 3.547e-40 -39.451 -39.450 0.001 (0) -O(0) 6.616e-14 - O2 3.295e-14 3.300e-14 -13.482 -13.481 0.001 (0) - O[18O] 1.315e-16 1.317e-16 -15.881 -15.880 0.001 (0) +H(0) 8.110e-40 + H2 4.055e-40 4.062e-40 -39.392 -39.391 0.001 (0) +O(0) 5.045e-14 + O2 2.512e-14 2.516e-14 -13.600 -13.599 0.001 (0) + O[18O] 1.003e-16 1.004e-16 -15.999 -15.998 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.767 -125.766 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.532 -125.531 0.001 (0) [13C](4) 6.498e-05 H[13C]O3- 5.241e-05 4.795e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -37402,7 +37099,7 @@ O(0) 6.616e-14 H[13C]O[18O]2- 2.086e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.538 -136.537 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.302 -136.302 0.001 (0) [14C](4) 1.110e-15 H[14C]O3- 8.963e-16 8.200e-16 -15.048 -15.086 -0.039 (0) [14C]O2 1.865e-16 1.868e-16 -15.729 -15.729 0.001 (0) @@ -37430,23 +37127,23 @@ O(0) 6.616e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.317e-16 - O[18O] 1.315e-16 1.317e-16 -15.881 -15.880 0.001 (0) - [18O]2 1.312e-19 1.314e-19 -18.882 -18.881 0.001 (0) +[18O](0) 1.005e-16 + O[18O] 1.003e-16 1.004e-16 -15.999 -15.998 0.001 (0) + [18O]2 1.000e-19 1.002e-19 -19.000 -18.999 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 + [13C]H4(g) -122.67 -125.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.63 -21.13 -1.50 [14C][18O]2 - [14C]H4(g) -133.68 -136.54 -2.86 [14C]H4 + [14C]H4(g) -133.44 -136.30 -2.86 [14C]H4 [14C]O2(g) -14.26 -15.73 -1.47 [14C]O2 [14C]O[18O](g) -16.64 -18.43 -1.79 [14C]O[18O] - [18O]2(g) -16.59 -18.88 -2.29 [18O]2 + [18O]2(g) -16.71 -19.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37460,14 +37157,14 @@ O(0) 6.616e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.95 -123.81 -2.86 CH4 + CH4(g) -120.71 -123.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 + H2(g) -36.24 -39.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.59 -13.48 -2.89 O2 - O[18O](g) -13.29 -16.18 -2.89 O[18O] + O2(g) -10.71 -13.60 -2.89 O2 + O[18O](g) -13.41 -16.30 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37537,14 +37234,14 @@ Calcite 1.61e-02 R(18O) H3O+ 2.04132e-03 18.015 permil R(18O) O2(aq) 1.99519e-03 -4.9926 permil R(13C) CO2(aq) 1.10480e-02 -11.824 permil - R(14C) CO2(aq) 1.83005e-13 15.563 pmc + R(14C) CO2(aq) 1.83004e-13 15.563 pmc R(18O) CO2(aq) 2.07915e-03 36.881 permil R(18O) HCO3- 1.99519e-03 -4.9926 permil R(13C) HCO3- 1.11441e-02 -3.2267 permil R(14C) HCO3- 1.86203e-13 15.835 pmc R(18O) CO3-2 1.99519e-03 -4.9926 permil R(13C) CO3-2 1.11281e-02 -4.6571 permil - R(14C) CO3-2 1.85669e-13 15.79 pmc + R(14C) CO3-2 1.85668e-13 15.79 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11662e-02 -1.2524 permil R(14C) Calcite 1.86941e-13 15.898 pmc @@ -37557,12 +37254,12 @@ Calcite 1.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2686e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.25e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6639e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7328e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37582,14 +37279,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.186 Adjusted to redox equilibrium + pe = 11.164 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.402e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37604,7 +37301,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.003 -124.003 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.822 -123.821 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -37633,13 +37330,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.338e-40 - H2 3.169e-40 3.174e-40 -39.499 -39.498 0.001 (0) -O(0) 8.262e-14 - O2 4.114e-14 4.121e-14 -13.386 -13.385 0.001 (0) - O[18O] 1.642e-16 1.645e-16 -15.785 -15.784 0.001 (0) +H(0) 7.035e-40 + H2 3.517e-40 3.523e-40 -39.454 -39.453 0.001 (0) +O(0) 6.706e-14 + O2 3.339e-14 3.345e-14 -13.476 -13.476 0.001 (0) + O[18O] 1.333e-16 1.335e-16 -15.875 -15.875 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.960 -125.959 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.779 -125.778 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.281 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -37659,7 +37356,7 @@ O(0) 8.262e-14 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.741 -136.740 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.560 -136.559 0.001 (0) [14C](4) 1.084e-15 H[14C]O3- 8.758e-16 8.013e-16 -15.058 -15.096 -0.039 (0) [14C]O2 1.822e-16 1.825e-16 -15.739 -15.739 0.001 (0) @@ -37687,23 +37384,23 @@ O(0) 8.262e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.645e-16 - O[18O] 1.642e-16 1.645e-16 -15.785 -15.784 0.001 (0) - [18O]2 1.638e-19 1.641e-19 -18.786 -18.785 0.001 (0) +[18O](0) 1.335e-16 + O[18O] 1.333e-16 1.335e-16 -15.875 -15.875 0.001 (0) + [18O]2 1.329e-19 1.332e-19 -18.876 -18.876 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.10 -125.96 -2.86 [13C]H4 + [13C]H4(g) -122.92 -125.78 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.14 -1.50 [14C][18O]2 - [14C]H4(g) -133.88 -136.74 -2.86 [14C]H4 + [14C]H4(g) -133.70 -136.56 -2.86 [14C]H4 [14C]O2(g) -14.27 -15.74 -1.47 [14C]O2 [14C]O[18O](g) -16.65 -18.44 -1.79 [14C]O[18O] - [18O]2(g) -16.49 -18.79 -2.29 [18O]2 + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37717,14 +37414,14 @@ O(0) 8.262e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.14 -124.00 -2.86 CH4 + CH4(g) -120.96 -123.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.35 -39.50 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.49 -13.38 -2.89 O2 - O[18O](g) -13.19 -16.08 -2.89 O[18O] + O2(g) -10.58 -13.48 -2.89 O2 + O[18O](g) -13.28 -16.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -37814,12 +37511,12 @@ Calcite 1.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2816e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2632e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8633e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7952e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -37839,14 +37536,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.229 Adjusted to redox equilibrium + pe = 11.222 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -37861,7 +37558,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.347 -124.347 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.286 -124.285 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -37890,13 +37587,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.077e-08 6.087e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.199e-40 - H2 2.599e-40 2.604e-40 -39.585 -39.584 0.001 (0) -O(0) 1.228e-13 - O2 6.114e-14 6.124e-14 -13.214 -13.213 0.001 (0) - O[18O] 2.440e-16 2.444e-16 -15.613 -15.612 0.001 (0) +H(0) 5.386e-40 + H2 2.693e-40 2.697e-40 -39.570 -39.569 0.001 (0) +O(0) 1.144e-13 + O2 5.697e-14 5.706e-14 -13.244 -13.244 0.001 (0) + O[18O] 2.273e-16 2.277e-16 -15.643 -15.643 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.304 -126.303 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.243 -126.242 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.959 -4.958 0.001 (0) @@ -37916,7 +37613,7 @@ O(0) 1.228e-13 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.681 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.095 -137.094 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.033 -137.033 0.001 (0) [14C](4) 1.060e-15 H[14C]O3- 8.563e-16 7.834e-16 -15.067 -15.106 -0.039 (0) [14C]O2 1.782e-16 1.785e-16 -15.749 -15.748 0.001 (0) @@ -37944,23 +37641,23 @@ O(0) 1.228e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.445e-16 - O[18O] 2.440e-16 2.444e-16 -15.613 -15.612 0.001 (0) - [18O]2 2.434e-19 2.438e-19 -18.614 -18.613 0.001 (0) +[18O](0) 2.278e-16 + O[18O] 2.273e-16 2.277e-16 -15.643 -15.643 0.001 (0) + [18O]2 2.268e-19 2.271e-19 -18.644 -18.644 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.44 -126.30 -2.86 [13C]H4 + [13C]H4(g) -123.38 -126.24 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.64 -21.15 -1.50 [14C][18O]2 - [14C]H4(g) -134.23 -137.09 -2.86 [14C]H4 + [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 [14C]O2(g) -14.28 -15.75 -1.47 [14C]O2 [14C]O[18O](g) -16.66 -18.45 -1.79 [14C]O[18O] - [18O]2(g) -16.32 -18.61 -2.29 [18O]2 + [18O]2(g) -16.35 -18.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -37974,14 +37671,14 @@ O(0) 1.228e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.49 -124.35 -2.86 CH4 + CH4(g) -121.43 -124.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 + H2(g) -36.42 -39.57 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.32 -13.21 -2.89 O2 - O[18O](g) -13.02 -15.91 -2.89 O[18O] + O2(g) -10.35 -13.24 -2.89 O2 + O[18O](g) -13.05 -15.94 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38045,13 +37742,13 @@ Calcite 1.71e-02 R(18O) 1.99519e-03 -4.9908 permil R(13C) 1.11293e-02 -4.5562 permil - R(14C) 1.77549e-13 15.099 pmc + R(14C) 1.77548e-13 15.099 pmc R(18O) H2O(l) 1.99519e-03 -4.9923 permil R(18O) OH- 1.92122e-03 -41.88 permil R(18O) H3O+ 2.04132e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9923 permil R(13C) CO2(aq) 1.10496e-02 -11.68 permil - R(14C) CO2(aq) 1.75015e-13 14.884 pmc + R(14C) CO2(aq) 1.75014e-13 14.884 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9923 permil R(13C) HCO3- 1.11457e-02 -3.0819 permil @@ -38071,12 +37768,12 @@ Calcite 1.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2656e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8223e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.687e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38096,14 +37793,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.244 Adjusted to redox equilibrium + pe = 11.248 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38118,7 +37815,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.460 -124.459 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.495 -124.495 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -38147,13 +37844,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 4.873e-40 - H2 2.436e-40 2.440e-40 -39.613 -39.613 0.001 (0) -O(0) 1.397e-13 - O2 6.959e-14 6.971e-14 -13.157 -13.157 0.001 (0) - O[18O] 2.777e-16 2.782e-16 -15.556 -15.556 0.001 (0) +H(0) 4.775e-40 + H2 2.387e-40 2.391e-40 -39.622 -39.621 0.001 (0) +O(0) 1.456e-13 + O2 7.249e-14 7.261e-14 -13.140 -13.139 0.001 (0) + O[18O] 2.893e-16 2.897e-16 -15.539 -15.538 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.417 -126.416 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.452 -126.451 0.001 (0) [13C](4) 6.499e-05 H[13C]O3- 5.242e-05 4.796e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -38173,7 +37870,7 @@ O(0) 1.397e-13 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.217 -137.216 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.252 -137.252 0.001 (0) [14C](4) 1.037e-15 H[14C]O3- 8.376e-16 7.663e-16 -15.077 -15.116 -0.039 (0) [14C]O2 1.743e-16 1.746e-16 -15.759 -15.758 0.001 (0) @@ -38201,23 +37898,23 @@ O(0) 1.397e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.783e-16 - O[18O] 2.777e-16 2.782e-16 -15.556 -15.556 0.001 (0) - [18O]2 2.770e-19 2.775e-19 -18.557 -18.557 0.001 (0) +[18O](0) 2.898e-16 + O[18O] 2.893e-16 2.897e-16 -15.539 -15.538 0.001 (0) + [18O]2 2.886e-19 2.890e-19 -18.540 -18.539 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.56 -126.42 -2.86 [13C]H4 + [13C]H4(g) -123.59 -126.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.65 -21.16 -1.50 [14C][18O]2 - [14C]H4(g) -134.36 -137.22 -2.86 [14C]H4 + [14C]H4(g) -134.39 -137.25 -2.86 [14C]H4 [14C]O2(g) -14.29 -15.76 -1.47 [14C]O2 [14C]O[18O](g) -16.67 -18.46 -1.79 [14C]O[18O] - [18O]2(g) -16.27 -18.56 -2.29 [18O]2 + [18O]2(g) -16.25 -18.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38231,14 +37928,14 @@ O(0) 1.397e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.60 -124.46 -2.86 CH4 + CH4(g) -121.63 -124.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.46 -39.61 -3.15 H2 + H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.26 -13.16 -2.89 O2 - O[18O](g) -12.96 -15.86 -2.89 O[18O] + O2(g) -10.25 -13.14 -2.89 O2 + O[18O](g) -12.95 -15.84 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38302,13 +37999,13 @@ Calcite 1.76e-02 R(18O) 1.99519e-03 -4.9907 permil R(13C) 1.11300e-02 -4.4886 permil - R(14C) 1.73756e-13 14.777 pmc + R(14C) 1.73755e-13 14.777 pmc R(18O) H2O(l) 1.99519e-03 -4.9922 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9922 permil R(13C) CO2(aq) 1.10504e-02 -11.613 permil - R(14C) CO2(aq) 1.71276e-13 14.566 pmc + R(14C) CO2(aq) 1.71275e-13 14.566 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9922 permil R(13C) HCO3- 1.11465e-02 -3.0142 permil @@ -38328,12 +38025,12 @@ Calcite 1.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2564e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2707e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.575e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7131e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38353,14 +38050,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.231 Adjusted to redox equilibrium + pe = 11.236 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38375,7 +38072,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.360 -124.359 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.400 -124.399 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -38404,13 +38101,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.216 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.161e-40 - H2 2.580e-40 2.585e-40 -39.588 -39.588 0.001 (0) -O(0) 1.246e-13 - O2 6.205e-14 6.215e-14 -13.207 -13.207 0.001 (0) - O[18O] 2.476e-16 2.480e-16 -15.606 -15.606 0.001 (0) +H(0) 5.044e-40 + H2 2.522e-40 2.526e-40 -39.598 -39.598 0.001 (0) +O(0) 1.304e-13 + O2 6.495e-14 6.506e-14 -13.187 -13.187 0.001 (0) + O[18O] 2.592e-16 2.596e-16 -15.586 -15.586 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.317 -126.316 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.356 -126.356 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -38430,7 +38127,7 @@ O(0) 1.246e-13 H[13C]O[18O]2- 2.087e-10 1.909e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.126 -137.126 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.166 -137.165 0.001 (0) [14C](4) 1.015e-15 H[14C]O3- 8.197e-16 7.499e-16 -15.086 -15.125 -0.039 (0) [14C]O2 1.706e-16 1.708e-16 -15.768 -15.767 0.001 (0) @@ -38458,23 +38155,23 @@ O(0) 1.246e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.481e-16 - O[18O] 2.476e-16 2.480e-16 -15.606 -15.606 0.001 (0) - [18O]2 2.470e-19 2.474e-19 -18.607 -18.607 0.001 (0) +[18O](0) 2.597e-16 + O[18O] 2.592e-16 2.596e-16 -15.586 -15.586 0.001 (0) + [18O]2 2.585e-19 2.590e-19 -18.587 -18.587 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]H4(g) -123.50 -126.36 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.66 -21.17 -1.50 [14C][18O]2 - [14C]H4(g) -134.27 -137.13 -2.86 [14C]H4 + [14C]H4(g) -134.31 -137.17 -2.86 [14C]H4 [14C]O2(g) -14.30 -15.77 -1.47 [14C]O2 [14C]O[18O](g) -16.68 -18.47 -1.79 [14C]O[18O] - [18O]2(g) -16.32 -18.61 -2.29 [18O]2 + [18O]2(g) -16.30 -18.59 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38488,14 +38185,14 @@ O(0) 1.246e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.50 -124.36 -2.86 CH4 + CH4(g) -121.54 -124.40 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.45 -39.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.21 -2.89 O2 - O[18O](g) -13.01 -15.91 -2.89 O[18O] + O2(g) -10.29 -13.19 -2.89 O2 + O[18O](g) -12.99 -15.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38569,7 +38266,7 @@ Calcite 1.81e-02 R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9921 permil R(13C) HCO3- 1.11472e-02 -2.9493 permil - R(14C) HCO3- 1.70624e-13 14.51 pmc + R(14C) HCO3- 1.70623e-13 14.51 pmc R(18O) CO3-2 1.99519e-03 -4.9921 permil R(13C) CO3-2 1.11312e-02 -4.3802 permil R(14C) CO3-2 1.70134e-13 14.469 pmc @@ -38585,12 +38282,12 @@ Calcite 1.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2355e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7072e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6407e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38610,14 +38307,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.227 Adjusted to redox equilibrium + pe = 11.239 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.129e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 3 Total H = 1.110126e+02 @@ -38632,7 +38329,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.331 -124.330 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.420 -124.419 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -38661,13 +38358,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.078e-08 6.088e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.248e-40 - H2 2.624e-40 2.628e-40 -39.581 -39.580 0.001 (0) -O(0) 1.205e-13 - O2 6.001e-14 6.011e-14 -13.222 -13.221 0.001 (0) - O[18O] 2.395e-16 2.398e-16 -15.621 -15.620 0.001 (0) +H(0) 4.986e-40 + H2 2.493e-40 2.497e-40 -39.603 -39.603 0.001 (0) +O(0) 1.335e-13 + O2 6.647e-14 6.658e-14 -13.177 -13.177 0.001 (0) + O[18O] 2.652e-16 2.657e-16 -15.576 -15.576 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.288 -126.287 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.377 -126.376 0.001 (0) [13C](4) 6.500e-05 H[13C]O3- 5.243e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.100e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -38687,7 +38384,7 @@ O(0) 1.205e-13 H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.307e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.107 -137.106 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.195 -137.195 0.001 (0) [14C](4) 9.935e-16 H[14C]O3- 8.025e-16 7.342e-16 -15.096 -15.134 -0.039 (0) [14C]O2 1.670e-16 1.673e-16 -15.777 -15.777 0.001 (0) @@ -38715,23 +38412,23 @@ O(0) 1.205e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.399e-16 - O[18O] 2.395e-16 2.398e-16 -15.621 -15.620 0.001 (0) - [18O]2 2.389e-19 2.393e-19 -18.622 -18.621 0.001 (0) +[18O](0) 2.658e-16 + O[18O] 2.652e-16 2.657e-16 -15.576 -15.576 0.001 (0) + [18O]2 2.646e-19 2.650e-19 -18.577 -18.577 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.43 -126.29 -2.86 [13C]H4 + [13C]H4(g) -123.52 -126.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.67 -21.18 -1.50 [14C][18O]2 - [14C]H4(g) -134.25 -137.11 -2.86 [14C]H4 + [14C]H4(g) -134.33 -137.19 -2.86 [14C]H4 [14C]O2(g) -14.31 -15.78 -1.47 [14C]O2 [14C]O[18O](g) -16.69 -18.48 -1.79 [14C]O[18O] - [18O]2(g) -16.33 -18.62 -2.29 [18O]2 + [18O]2(g) -16.29 -18.58 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -38745,14 +38442,14 @@ O(0) 1.205e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.47 -124.33 -2.86 CH4 + CH4(g) -121.56 -124.42 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.43 -39.58 -3.15 H2 + H2(g) -36.45 -39.60 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.33 -13.22 -2.89 O2 - O[18O](g) -13.03 -15.92 -2.89 O[18O] + O2(g) -10.28 -13.18 -2.89 O2 + O[18O](g) -12.98 -15.88 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -38832,7 +38529,7 @@ Calcite 1.86e-02 R(14C) CO3-2 1.66648e-13 14.172 pmc R(18O) Calcite 2.05263e-03 23.654 permil R(13C) Calcite 1.11700e-02 -0.91214 permil - R(14C) Calcite 1.67791e-13 14.269 pmc + R(14C) Calcite 1.67790e-13 14.269 pmc --------------------------------Isotope Alphas--------------------------------- @@ -38842,12 +38539,12 @@ Calcite 1.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.251e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2325e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5861e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7226e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -38867,14 +38564,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.215 Adjusted to redox equilibrium + pe = 11.234 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -38889,7 +38586,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.235 -124.234 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.383 -124.382 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -38918,13 +38615,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.547e-40 - H2 2.773e-40 2.778e-40 -39.557 -39.556 0.001 (0) -O(0) 1.078e-13 - O2 5.371e-14 5.380e-14 -13.270 -13.269 0.001 (0) - O[18O] 2.143e-16 2.147e-16 -15.669 -15.668 0.001 (0) +H(0) 5.093e-40 + H2 2.546e-40 2.551e-40 -39.594 -39.593 0.001 (0) +O(0) 1.279e-13 + O2 6.371e-14 6.382e-14 -13.196 -13.195 0.001 (0) + O[18O] 2.542e-16 2.547e-16 -15.595 -15.594 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.191 -126.191 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.340 -126.339 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -38944,7 +38641,7 @@ O(0) 1.078e-13 H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.866e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.019 -137.019 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.168 -137.167 0.001 (0) [14C](4) 9.731e-16 H[14C]O3- 7.861e-16 7.192e-16 -15.105 -15.143 -0.039 (0) [14C]O2 1.636e-16 1.638e-16 -15.786 -15.786 0.001 (0) @@ -38972,23 +38669,23 @@ O(0) 1.078e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.148e-16 - O[18O] 2.143e-16 2.147e-16 -15.669 -15.668 0.001 (0) - [18O]2 2.138e-19 2.142e-19 -18.670 -18.669 0.001 (0) +[18O](0) 2.548e-16 + O[18O] 2.542e-16 2.547e-16 -15.595 -15.594 0.001 (0) + [18O]2 2.536e-19 2.541e-19 -18.596 -18.595 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.33 -126.19 -2.86 [13C]H4 + [13C]H4(g) -123.48 -126.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.68 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 + [14C]H4(g) -134.31 -137.17 -2.86 [14C]H4 [14C]O2(g) -14.32 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.70 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -16.38 -18.67 -2.29 [18O]2 + [18O]2(g) -16.30 -18.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39002,14 +38699,14 @@ O(0) 1.078e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.37 -124.23 -2.86 CH4 + CH4(g) -121.52 -124.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.41 -39.56 -3.15 H2 + H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.38 -13.27 -2.89 O2 - O[18O](g) -13.08 -15.97 -2.89 O[18O] + O2(g) -10.30 -13.20 -2.89 O2 + O[18O](g) -13.00 -15.90 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39079,7 +38776,7 @@ Calcite 1.91e-02 R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9918 permil R(13C) CO2(aq) 1.10524e-02 -11.428 permil - R(14C) CO2(aq) 1.60960e-13 13.688 pmc + R(14C) CO2(aq) 1.60959e-13 13.688 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9918 permil R(13C) HCO3- 1.11486e-02 -2.8273 permil @@ -39099,12 +38796,12 @@ Calcite 1.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.27e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6929e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.557e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39124,14 +38821,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.231 Adjusted to redox equilibrium + pe = 11.248 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.401e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39146,7 +38843,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.363 -124.362 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.492 -124.492 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -39175,13 +38872,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.153e-40 - H2 2.576e-40 2.581e-40 -39.589 -39.588 0.001 (0) -O(0) 1.250e-13 - O2 6.224e-14 6.234e-14 -13.206 -13.205 0.001 (0) - O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) +H(0) 4.783e-40 + H2 2.391e-40 2.395e-40 -39.621 -39.621 0.001 (0) +O(0) 1.451e-13 + O2 7.224e-14 7.236e-14 -13.141 -13.140 0.001 (0) + O[18O] 2.883e-16 2.887e-16 -15.540 -15.539 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.319 -126.319 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.449 -126.448 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.797e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -39201,7 +38898,7 @@ O(0) 1.250e-13 H[13C]O[18O]2- 2.087e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.884 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.156 -137.155 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.286 -137.285 0.001 (0) [14C](4) 9.536e-16 H[14C]O3- 7.703e-16 7.047e-16 -15.113 -15.152 -0.039 (0) [14C]O2 1.603e-16 1.605e-16 -15.795 -15.794 0.001 (0) @@ -39229,23 +38926,23 @@ O(0) 1.250e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.489e-16 - O[18O] 2.484e-16 2.488e-16 -15.605 -15.604 0.001 (0) - [18O]2 2.478e-19 2.482e-19 -18.606 -18.605 0.001 (0) +[18O](0) 2.888e-16 + O[18O] 2.883e-16 2.887e-16 -15.540 -15.539 0.001 (0) + [18O]2 2.876e-19 2.881e-19 -18.541 -18.541 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 + [13C]H4(g) -123.59 -126.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.69 -21.19 -1.50 [14C][18O]2 - [14C]H4(g) -134.30 -137.16 -2.86 [14C]H4 + [14C]H4(g) -134.42 -137.28 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.79 -1.47 [14C]O2 [14C]O[18O](g) -16.71 -18.49 -1.79 [14C]O[18O] - [18O]2(g) -16.31 -18.61 -2.29 [18O]2 + [18O]2(g) -16.25 -18.54 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39259,14 +38956,14 @@ O(0) 1.250e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.50 -124.36 -2.86 CH4 + CH4(g) -121.63 -124.49 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.44 -39.59 -3.15 H2 + H2(g) -36.47 -39.62 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.31 -13.21 -2.89 O2 - O[18O](g) -13.01 -15.91 -2.89 O[18O] + O2(g) -10.25 -13.14 -2.89 O2 + O[18O](g) -12.95 -15.84 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39336,14 +39033,14 @@ Calcite 1.96e-02 R(18O) H3O+ 2.04133e-03 18.016 permil R(18O) O2(aq) 1.99519e-03 -4.9916 permil R(13C) CO2(aq) 1.10531e-02 -11.371 permil - R(14C) CO2(aq) 1.57792e-13 13.419 pmc + R(14C) CO2(aq) 1.57791e-13 13.419 pmc R(18O) CO2(aq) 2.07916e-03 36.882 permil R(18O) HCO3- 1.99519e-03 -4.9916 permil R(13C) HCO3- 1.11492e-02 -2.7699 permil R(14C) HCO3- 1.60549e-13 13.653 pmc R(18O) CO3-2 1.99519e-03 -4.9916 permil R(13C) CO3-2 1.11332e-02 -4.2011 permil - R(14C) CO3-2 1.60089e-13 13.614 pmc + R(14C) CO3-2 1.60088e-13 13.614 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11713e-02 -0.79477 permil R(14C) Calcite 1.61186e-13 13.708 pmc @@ -39356,12 +39053,12 @@ Calcite 1.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2691e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.218e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6972e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6995e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39381,14 +39078,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.214 Adjusted to redox equilibrium + pe = 11.233 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.128e-13 + Electrical balance (eq) = 3.400e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39403,7 +39100,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.225 -124.224 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.375 -124.374 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -39432,13 +39129,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.079e-08 6.089e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.579e-40 - H2 2.790e-40 2.794e-40 -39.554 -39.554 0.001 (0) -O(0) 1.066e-13 - O2 5.309e-14 5.318e-14 -13.275 -13.274 0.001 (0) - O[18O] 2.118e-16 2.122e-16 -15.674 -15.673 0.001 (0) +H(0) 5.117e-40 + H2 2.558e-40 2.563e-40 -39.592 -39.591 0.001 (0) +O(0) 1.267e-13 + O2 6.312e-14 6.322e-14 -13.200 -13.199 0.001 (0) + O[18O] 2.519e-16 2.523e-16 -15.599 -15.598 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.181 -126.181 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.332 -126.331 0.001 (0) [13C](4) 6.501e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.102e-05 -4.958 -4.958 0.001 (0) @@ -39458,7 +39155,7 @@ O(0) 1.066e-13 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -137.027 -137.026 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.177 -137.176 0.001 (0) [14C](4) 9.348e-16 H[14C]O3- 7.552e-16 6.909e-16 -15.122 -15.161 -0.039 (0) [14C]O2 1.571e-16 1.574e-16 -15.804 -15.803 0.001 (0) @@ -39472,7 +39169,7 @@ O(0) 1.066e-13 CaH[14C]O2[18O]+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) CaH[14C][18O]O2+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) CaH[14C]O[18O]O+ 3.182e-20 2.919e-20 -19.497 -19.535 -0.037 (0) - Ca[14C]O2[18O] 5.233e-21 5.241e-21 -20.281 -20.281 0.001 (0) + Ca[14C]O2[18O] 5.232e-21 5.241e-21 -20.281 -20.281 0.001 (0) H[14C]O[18O]2- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) H[14C][18O]2O- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) H[14C][18O]O[18O]- 3.006e-21 2.750e-21 -20.522 -20.561 -0.039 (0) @@ -39486,23 +39183,23 @@ O(0) 1.066e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.123e-16 - O[18O] 2.118e-16 2.122e-16 -15.674 -15.673 0.001 (0) - [18O]2 2.113e-19 2.117e-19 -18.675 -18.674 0.001 (0) +[18O](0) 2.524e-16 + O[18O] 2.519e-16 2.523e-16 -15.599 -15.598 0.001 (0) + [18O]2 2.513e-19 2.517e-19 -18.600 -18.599 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.32 -126.18 -2.86 [13C]H4 + [13C]H4(g) -123.47 -126.33 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.70 -21.20 -1.50 [14C][18O]2 - [14C]H4(g) -134.17 -137.03 -2.86 [14C]H4 + [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 [14C]O2(g) -14.33 -15.80 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.50 -1.79 [14C]O[18O] - [18O]2(g) -16.38 -18.67 -2.29 [18O]2 + [18O]2(g) -16.31 -18.60 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39516,14 +39213,14 @@ O(0) 1.066e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.36 -124.22 -2.86 CH4 + CH4(g) -121.51 -124.37 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.40 -39.55 -3.15 H2 + H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.38 -13.27 -2.89 O2 - O[18O](g) -13.08 -15.97 -2.89 O[18O] + O2(g) -10.31 -13.20 -2.89 O2 + O[18O](g) -13.01 -15.90 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39587,7 +39284,7 @@ Calcite 2.01e-02 R(18O) 1.99519e-03 -4.99 permil R(13C) 1.11334e-02 -4.1896 permil - R(14C) 1.56987e-13 13.35 pmc + R(14C) 1.56986e-13 13.35 pmc R(18O) H2O(l) 1.99519e-03 -4.9915 permil R(18O) OH- 1.92122e-03 -41.879 permil R(18O) H3O+ 2.04133e-03 18.016 permil @@ -39600,10 +39297,10 @@ Calcite 2.01e-02 R(14C) HCO3- 1.57450e-13 13.39 pmc R(18O) CO3-2 1.99519e-03 -4.9915 permil R(13C) CO3-2 1.11338e-02 -4.146 permil - R(14C) CO3-2 1.56999e-13 13.351 pmc + R(14C) CO3-2 1.56998e-13 13.351 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11719e-02 -0.73948 permil - R(14C) Calcite 1.58075e-13 13.443 pmc + R(14C) Calcite 1.58074e-13 13.443 pmc --------------------------------Isotope Alphas--------------------------------- @@ -39613,12 +39310,12 @@ Calcite 2.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2593e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2734e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6922e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6933e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39638,14 +39335,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.163 Adjusted to redox equilibrium + pe = 11.208 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.127e-13 + Electrical balance (eq) = 3.400e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39660,7 +39357,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.813 -123.812 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.174 -124.174 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -39689,13 +39386,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.071e-40 - H2 3.535e-40 3.541e-40 -39.452 -39.451 0.001 (0) -O(0) 6.637e-14 - O2 3.305e-14 3.311e-14 -13.481 -13.480 0.001 (0) - O[18O] 1.319e-16 1.321e-16 -15.880 -15.879 0.001 (0) +H(0) 5.744e-40 + H2 2.872e-40 2.877e-40 -39.542 -39.541 0.001 (0) +O(0) 1.006e-13 + O2 5.009e-14 5.018e-14 -13.300 -13.299 0.001 (0) + O[18O] 1.999e-16 2.002e-16 -15.699 -15.698 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.770 -125.769 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.131 -126.130 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.244e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -39715,7 +39412,7 @@ O(0) 6.637e-14 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.624 -136.623 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.985 -136.984 0.001 (0) [14C](4) 9.168e-16 H[14C]O3- 7.406e-16 6.775e-16 -15.130 -15.169 -0.039 (0) [14C]O2 1.541e-16 1.544e-16 -15.812 -15.811 0.001 (0) @@ -39743,23 +39440,23 @@ O(0) 6.637e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.322e-16 - O[18O] 1.319e-16 1.321e-16 -15.880 -15.879 0.001 (0) - [18O]2 1.316e-19 1.318e-19 -18.881 -18.880 0.001 (0) +[18O](0) 2.003e-16 + O[18O] 1.999e-16 2.002e-16 -15.699 -15.698 0.001 (0) + [18O]2 1.994e-19 1.997e-19 -18.700 -18.700 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 + [13C]H4(g) -123.27 -126.13 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.71 -21.21 -1.50 [14C][18O]2 - [14C]H4(g) -133.76 -136.62 -2.86 [14C]H4 + [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 [14C]O2(g) -14.34 -15.81 -1.47 [14C]O2 [14C]O[18O](g) -16.72 -18.51 -1.79 [14C]O[18O] - [18O]2(g) -16.59 -18.88 -2.29 [18O]2 + [18O]2(g) -16.41 -18.70 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -39773,14 +39470,14 @@ O(0) 6.637e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.95 -123.81 -2.86 CH4 + CH4(g) -121.31 -124.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.30 -39.45 -3.15 H2 + H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.59 -13.48 -2.89 O2 - O[18O](g) -13.29 -16.18 -2.89 O[18O] + O2(g) -10.41 -13.30 -2.89 O2 + O[18O](g) -13.11 -16.00 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -39850,14 +39547,14 @@ Calcite 2.06e-02 R(18O) H3O+ 2.04133e-03 18.017 permil R(18O) O2(aq) 1.99519e-03 -4.9914 permil R(13C) CO2(aq) 1.10543e-02 -11.264 permil - R(14C) CO2(aq) 1.51816e-13 12.911 pmc + R(14C) CO2(aq) 1.51815e-13 12.911 pmc R(18O) CO2(aq) 2.07916e-03 36.883 permil R(18O) HCO3- 1.99519e-03 -4.9914 permil R(13C) HCO3- 1.11504e-02 -2.6617 permil R(14C) HCO3- 1.54469e-13 13.136 pmc R(18O) CO3-2 1.99519e-03 -4.9914 permil R(13C) CO3-2 1.11344e-02 -4.0929 permil - R(14C) CO3-2 1.54026e-13 13.099 pmc + R(14C) CO3-2 1.54025e-13 13.099 pmc R(18O) Calcite 2.05263e-03 23.655 permil R(13C) Calcite 1.11725e-02 -0.68629 permil R(14C) Calcite 1.55081e-13 13.188 pmc @@ -39870,12 +39567,12 @@ Calcite 2.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2267e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2403e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5661e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7006e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -39895,14 +39592,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.140 Adjusted to redox equilibrium + pe = 11.193 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.127e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -39917,7 +39614,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.629 -123.628 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.059 -124.058 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -39946,13 +39643,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.864e-40 - H2 3.932e-40 3.938e-40 -39.405 -39.405 0.001 (0) -O(0) 5.366e-14 - O2 2.672e-14 2.677e-14 -13.573 -13.572 0.001 (0) - O[18O] 1.066e-16 1.068e-16 -15.972 -15.971 0.001 (0) +H(0) 6.137e-40 + H2 3.069e-40 3.074e-40 -39.513 -39.512 0.001 (0) +O(0) 8.810e-14 + O2 4.387e-14 4.395e-14 -13.358 -13.357 0.001 (0) + O[18O] 1.751e-16 1.754e-16 -15.757 -15.756 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.585 -125.584 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.016 -126.015 0.001 (0) [13C](4) 6.502e-05 H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -39972,7 +39669,7 @@ O(0) 5.366e-14 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.447 -136.447 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.878 -136.877 0.001 (0) [14C](4) 8.994e-16 H[14C]O3- 7.266e-16 6.647e-16 -15.139 -15.177 -0.039 (0) [14C]O2 1.512e-16 1.514e-16 -15.821 -15.820 0.001 (0) @@ -40000,23 +39697,23 @@ O(0) 5.366e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.069e-16 - O[18O] 1.066e-16 1.068e-16 -15.972 -15.971 0.001 (0) - [18O]2 1.064e-19 1.066e-19 -18.973 -18.972 0.001 (0) +[18O](0) 1.754e-16 + O[18O] 1.751e-16 1.754e-16 -15.757 -15.756 0.001 (0) + [18O]2 1.747e-19 1.749e-19 -18.758 -18.757 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 + [13C]H4(g) -123.15 -126.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.22 -1.50 [14C][18O]2 - [14C]H4(g) -133.59 -136.45 -2.86 [14C]H4 + [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 [14C]O2(g) -14.35 -15.82 -1.47 [14C]O2 [14C]O[18O](g) -16.73 -18.52 -1.79 [14C]O[18O] - [18O]2(g) -16.68 -18.97 -2.29 [18O]2 + [18O]2(g) -16.47 -18.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40030,14 +39727,14 @@ O(0) 5.366e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.77 -123.63 -2.86 CH4 + CH4(g) -121.20 -124.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.25 -39.40 -3.15 H2 + H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.68 -13.57 -2.89 O2 - O[18O](g) -13.38 -16.27 -2.89 O[18O] + O2(g) -10.46 -13.36 -2.89 O2 + O[18O](g) -13.16 -16.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40127,12 +39824,12 @@ Calcite 2.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2358e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2508e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.625e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6271e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40152,14 +39849,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.131 Adjusted to redox equilibrium + pe = 11.156 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.127e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40174,7 +39871,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.559 -123.559 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.763 -123.763 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -40203,13 +39900,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.080e-08 6.090e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.269e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.183e-40 - H2 4.092e-40 4.098e-40 -39.388 -39.387 0.001 (0) -O(0) 4.955e-14 - O2 2.468e-14 2.472e-14 -13.608 -13.607 0.001 (0) - O[18O] 9.847e-17 9.863e-17 -16.007 -16.006 0.001 (0) +H(0) 7.277e-40 + H2 3.639e-40 3.645e-40 -39.439 -39.438 0.001 (0) +O(0) 6.266e-14 + O2 3.121e-14 3.126e-14 -13.506 -13.505 0.001 (0) + O[18O] 1.245e-16 1.247e-16 -15.905 -15.904 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.516 -125.515 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.720 -125.719 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.798e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -40229,7 +39926,7 @@ O(0) 4.955e-14 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.386 -136.385 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.590 -136.589 0.001 (0) [14C](4) 8.827e-16 H[14C]O3- 7.130e-16 6.523e-16 -15.147 -15.186 -0.039 (0) [14C]O2 1.484e-16 1.486e-16 -15.829 -15.828 0.001 (0) @@ -40257,23 +39954,23 @@ O(0) 4.955e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 9.867e-17 - O[18O] 9.847e-17 9.863e-17 -16.007 -16.006 0.001 (0) - [18O]2 9.824e-20 9.840e-20 -19.008 -19.007 0.001 (0) +[18O](0) 1.248e-16 + O[18O] 1.245e-16 1.247e-16 -15.905 -15.904 0.001 (0) + [18O]2 1.242e-19 1.244e-19 -18.906 -18.905 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.66 -125.52 -2.86 [13C]H4 + [13C]H4(g) -122.86 -125.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.72 -21.23 -1.50 [14C][18O]2 - [14C]H4(g) -133.53 -136.39 -2.86 [14C]H4 + [14C]H4(g) -133.73 -136.59 -2.86 [14C]H4 [14C]O2(g) -14.36 -15.83 -1.47 [14C]O2 [14C]O[18O](g) -16.74 -18.53 -1.79 [14C]O[18O] - [18O]2(g) -16.72 -19.01 -2.29 [18O]2 + [18O]2(g) -16.61 -18.91 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40287,14 +39984,14 @@ O(0) 4.955e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.70 -123.56 -2.86 CH4 + CH4(g) -120.90 -123.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.24 -39.39 -3.15 H2 + H2(g) -36.29 -39.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.71 -13.61 -2.89 O2 - O[18O](g) -13.41 -16.31 -2.89 O[18O] + O2(g) -10.61 -13.51 -2.89 O2 + O[18O](g) -13.31 -16.21 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40384,12 +40081,12 @@ Calcite 2.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2902e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2723e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.6605e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.6621e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7165e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7859e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40409,14 +40106,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.091 Adjusted to redox equilibrium + pe = 11.109 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40431,7 +40128,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.244 -123.243 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.386 -123.385 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -40460,13 +40157,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 9.814e-40 - H2 4.907e-40 4.915e-40 -39.309 -39.308 0.001 (0) -O(0) 3.445e-14 - O2 1.716e-14 1.719e-14 -13.766 -13.765 0.001 (0) - O[18O] 6.846e-17 6.858e-17 -16.165 -16.164 0.001 (0) +H(0) 9.044e-40 + H2 4.522e-40 4.529e-40 -39.345 -39.344 0.001 (0) +O(0) 4.057e-14 + O2 2.020e-14 2.024e-14 -13.695 -13.694 0.001 (0) + O[18O] 8.062e-17 8.076e-17 -16.094 -16.093 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.200 -125.199 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.342 -125.341 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -40486,7 +40183,7 @@ O(0) 3.445e-14 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.078 -136.078 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.220 -136.220 0.001 (0) [14C](4) 8.666e-16 H[14C]O3- 7.000e-16 6.404e-16 -15.155 -15.194 -0.039 (0) [14C]O2 1.457e-16 1.459e-16 -15.837 -15.836 0.001 (0) @@ -40514,23 +40211,23 @@ O(0) 3.445e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 6.860e-17 - O[18O] 6.846e-17 6.858e-17 -16.165 -16.164 0.001 (0) - [18O]2 6.830e-20 6.841e-20 -19.166 -19.165 0.001 (0) +[18O](0) 8.079e-17 + O[18O] 8.062e-17 8.076e-17 -16.094 -16.093 0.001 (0) + [18O]2 8.043e-20 8.056e-20 -19.095 -19.094 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.34 -125.20 -2.86 [13C]H4 + [13C]H4(g) -122.48 -125.34 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.73 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -133.22 -136.08 -2.86 [14C]H4 + [14C]H4(g) -133.36 -136.22 -2.86 [14C]H4 [14C]O2(g) -14.37 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.75 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -16.87 -19.16 -2.29 [18O]2 + [18O]2(g) -16.80 -19.09 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40544,14 +40241,14 @@ O(0) 3.445e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.38 -123.24 -2.86 CH4 + CH4(g) -120.52 -123.38 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.16 -39.31 -3.15 H2 + H2(g) -36.19 -39.34 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.87 -13.76 -2.89 O2 - O[18O](g) -13.57 -16.46 -2.89 O[18O] + O2(g) -10.80 -13.69 -2.89 O2 + O[18O](g) -13.50 -16.39 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40641,12 +40338,12 @@ Calcite 2.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2589e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2403e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.9944e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6137e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6839e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40666,14 +40363,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.142 Adjusted to redox equilibrium + pe = 11.139 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40688,7 +40385,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.651 -123.651 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.627 -123.626 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -40717,13 +40414,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 7.761e-40 - H2 3.880e-40 3.887e-40 -39.411 -39.410 0.001 (0) -O(0) 5.509e-14 - O2 2.744e-14 2.748e-14 -13.562 -13.561 0.001 (0) - O[18O] 1.095e-16 1.097e-16 -15.961 -15.960 0.001 (0) +H(0) 7.873e-40 + H2 3.936e-40 3.943e-40 -39.405 -39.404 0.001 (0) +O(0) 5.354e-14 + O2 2.666e-14 2.671e-14 -13.574 -13.573 0.001 (0) + O[18O] 1.064e-16 1.066e-16 -15.973 -15.972 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.608 -125.607 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.583 -125.582 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.245e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.958 0.001 (0) @@ -40743,7 +40440,7 @@ O(0) 5.509e-14 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.494 -136.493 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.469 -136.469 0.001 (0) [14C](4) 8.511e-16 H[14C]O3- 6.875e-16 6.290e-16 -15.163 -15.201 -0.039 (0) [14C]O2 1.431e-16 1.433e-16 -15.845 -15.844 0.001 (0) @@ -40771,23 +40468,23 @@ O(0) 5.509e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.097e-16 - O[18O] 1.095e-16 1.097e-16 -15.961 -15.960 0.001 (0) - [18O]2 1.092e-19 1.094e-19 -18.962 -18.961 0.001 (0) +[18O](0) 1.066e-16 + O[18O] 1.064e-16 1.066e-16 -15.973 -15.972 0.001 (0) + [18O]2 1.061e-19 1.063e-19 -18.974 -18.973 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.75 -125.61 -2.86 [13C]H4 + [13C]H4(g) -122.72 -125.58 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.74 -21.24 -1.50 [14C][18O]2 - [14C]H4(g) -133.63 -136.49 -2.86 [14C]H4 + [14C]H4(g) -133.61 -136.47 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.84 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.54 -1.79 [14C]O[18O] - [18O]2(g) -16.67 -18.96 -2.29 [18O]2 + [18O]2(g) -16.68 -18.97 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -40801,14 +40498,14 @@ O(0) 5.509e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.79 -123.65 -2.86 CH4 + CH4(g) -120.77 -123.63 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.26 -39.41 -3.15 H2 + H2(g) -36.25 -39.40 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.67 -13.56 -2.89 O2 - O[18O](g) -13.37 -16.26 -2.89 O[18O] + O2(g) -10.68 -13.57 -2.89 O2 + O[18O](g) -13.38 -16.27 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -40888,7 +40585,7 @@ Calcite 2.26e-02 R(14C) CO3-2 1.43180e-13 12.176 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11747e-02 -0.49222 permil - R(14C) Calcite 1.44162e-13 12.26 pmc + R(14C) Calcite 1.44161e-13 12.26 pmc --------------------------------Isotope Alphas--------------------------------- @@ -40898,12 +40595,12 @@ Calcite 2.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2712e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2541e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5783e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7158e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -40923,14 +40620,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.171 Adjusted to redox equilibrium + pe = 11.169 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -40945,7 +40642,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.877 -123.876 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.862 -123.861 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.975e-04 -3.002 -3.001 0.001 (0) @@ -40974,13 +40671,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.081e-08 6.091e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.815e-40 - H2 3.407e-40 3.413e-40 -39.468 -39.467 0.001 (0) -O(0) 7.145e-14 - O2 3.558e-14 3.564e-14 -13.449 -13.448 0.001 (0) - O[18O] 1.420e-16 1.422e-16 -15.848 -15.847 0.001 (0) +H(0) 6.877e-40 + H2 3.438e-40 3.444e-40 -39.464 -39.463 0.001 (0) +O(0) 7.017e-14 + O2 3.495e-14 3.500e-14 -13.457 -13.456 0.001 (0) + O[18O] 1.394e-16 1.397e-16 -15.856 -15.855 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.834 -125.833 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.818 -125.817 0.001 (0) [13C](4) 6.503e-05 H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41000,7 +40697,7 @@ O(0) 7.145e-14 H[13C]O[18O]2- 2.088e-10 1.910e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.728 -136.727 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.712 -136.711 0.001 (0) [14C](4) 8.361e-16 H[14C]O3- 6.754e-16 6.179e-16 -15.170 -15.209 -0.039 (0) [14C]O2 1.405e-16 1.408e-16 -15.852 -15.852 0.001 (0) @@ -41009,7 +40706,7 @@ O(0) 7.145e-14 H[14C]O[18O]O- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) H[14C]O2[18O]- 1.348e-18 1.233e-18 -17.870 -17.909 -0.039 (0) Ca[14C]O3 7.819e-19 7.831e-19 -18.107 -18.106 0.001 (0) - [14C]O[18O] 5.844e-19 5.854e-19 -18.233 -18.233 0.001 (0) + [14C]O[18O] 5.844e-19 5.853e-19 -18.233 -18.233 0.001 (0) [14C]O3-2 4.011e-19 2.810e-19 -18.397 -18.551 -0.155 (0) CaH[14C]O2[18O]+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) CaH[14C][18O]O2+ 2.846e-20 2.610e-20 -19.546 -19.583 -0.037 (0) @@ -41028,23 +40725,23 @@ O(0) 7.145e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.423e-16 - O[18O] 1.420e-16 1.422e-16 -15.848 -15.847 0.001 (0) - [18O]2 1.416e-19 1.419e-19 -18.849 -18.848 0.001 (0) +[18O](0) 1.397e-16 + O[18O] 1.394e-16 1.397e-16 -15.856 -15.855 0.001 (0) + [18O]2 1.391e-19 1.393e-19 -18.857 -18.856 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 + [13C]H4(g) -122.96 -125.82 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.75 -21.25 -1.50 [14C][18O]2 - [14C]H4(g) -133.87 -136.73 -2.86 [14C]H4 + [14C]H4(g) -133.85 -136.71 -2.86 [14C]H4 [14C]O2(g) -14.38 -15.85 -1.47 [14C]O2 [14C]O[18O](g) -16.76 -18.55 -1.79 [14C]O[18O] - [18O]2(g) -16.56 -18.85 -2.29 [18O]2 + [18O]2(g) -16.57 -18.86 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41058,14 +40755,14 @@ O(0) 7.145e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.02 -123.88 -2.86 CH4 + CH4(g) -121.00 -123.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.32 -39.47 -3.15 H2 + H2(g) -36.31 -39.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.56 -13.45 -2.89 O2 - O[18O](g) -13.26 -16.15 -2.89 O[18O] + O2(g) -10.56 -13.46 -2.89 O2 + O[18O](g) -13.26 -16.16 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41142,7 +40839,7 @@ Calcite 2.31e-02 R(14C) HCO3- 1.41108e-13 12 pmc R(18O) CO3-2 1.99519e-03 -4.9907 permil R(13C) CO3-2 1.11371e-02 -3.8554 permil - R(14C) CO3-2 1.40704e-13 11.966 pmc + R(14C) CO3-2 1.40703e-13 11.966 pmc R(18O) Calcite 2.05263e-03 23.656 permil R(13C) Calcite 1.11752e-02 -0.44789 permil R(14C) Calcite 1.41668e-13 12.048 pmc @@ -41155,12 +40852,12 @@ Calcite 2.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2645e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2808e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7417e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8139e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41180,14 +40877,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.165 Adjusted to redox equilibrium + pe = 11.163 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41202,7 +40899,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.831 -123.830 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.816 -123.816 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -41231,13 +40928,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.998e-40 - H2 3.499e-40 3.505e-40 -39.456 -39.455 0.001 (0) -O(0) 6.776e-14 - O2 3.375e-14 3.380e-14 -13.472 -13.471 0.001 (0) - O[18O] 1.347e-16 1.349e-16 -15.871 -15.870 0.001 (0) +H(0) 7.057e-40 + H2 3.529e-40 3.534e-40 -39.452 -39.452 0.001 (0) +O(0) 6.662e-14 + O2 3.318e-14 3.323e-14 -13.479 -13.478 0.001 (0) + O[18O] 1.324e-16 1.326e-16 -15.878 -15.877 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.788 -125.787 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.773 -125.772 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.799e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41257,7 +40954,7 @@ O(0) 6.776e-14 H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.689 -136.688 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.674 -136.674 0.001 (0) [14C](4) 8.216e-16 H[14C]O3- 6.637e-16 6.072e-16 -15.178 -15.217 -0.039 (0) [14C]O2 1.381e-16 1.383e-16 -15.860 -15.859 0.001 (0) @@ -41285,23 +40982,23 @@ O(0) 6.776e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.349e-16 - O[18O] 1.347e-16 1.349e-16 -15.871 -15.870 0.001 (0) - [18O]2 1.343e-19 1.346e-19 -18.872 -18.871 0.001 (0) +[18O](0) 1.327e-16 + O[18O] 1.324e-16 1.326e-16 -15.878 -15.877 0.001 (0) + [18O]2 1.321e-19 1.323e-19 -18.879 -18.878 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.93 -125.79 -2.86 [13C]H4 + [13C]H4(g) -122.91 -125.77 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.26 -1.50 [14C][18O]2 - [14C]H4(g) -133.83 -136.69 -2.86 [14C]H4 + [14C]H4(g) -133.81 -136.67 -2.86 [14C]H4 [14C]O2(g) -14.39 -15.86 -1.47 [14C]O2 [14C]O[18O](g) -16.77 -18.56 -1.79 [14C]O[18O] - [18O]2(g) -16.58 -18.87 -2.29 [18O]2 + [18O]2(g) -16.59 -18.88 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41315,14 +41012,14 @@ O(0) 6.776e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.97 -123.83 -2.86 CH4 + CH4(g) -120.96 -123.82 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.31 -39.46 -3.15 H2 + H2(g) -36.30 -39.45 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.58 -13.47 -2.89 O2 - O[18O](g) -13.28 -16.17 -2.89 O[18O] + O2(g) -10.59 -13.48 -2.89 O2 + O[18O](g) -13.29 -16.18 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41412,9 +41109,9 @@ Calcite 2.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2732e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2551e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 Alpha 18O CO3-2/H2O(l) 1 -1.6309e-09 0 @@ -41437,14 +41134,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.180 Adjusted to redox equilibrium + pe = 11.168 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41459,7 +41156,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.954 -123.953 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.857 -123.856 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -41488,13 +41185,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.520e-40 - H2 3.260e-40 3.265e-40 -39.487 -39.486 0.001 (0) -O(0) 7.806e-14 - O2 3.887e-14 3.894e-14 -13.410 -13.410 0.001 (0) - O[18O] 1.551e-16 1.554e-16 -15.809 -15.809 0.001 (0) +H(0) 6.894e-40 + H2 3.447e-40 3.453e-40 -39.463 -39.462 0.001 (0) +O(0) 6.982e-14 + O2 3.477e-14 3.483e-14 -13.459 -13.458 0.001 (0) + O[18O] 1.387e-16 1.390e-16 -15.858 -15.857 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.910 -125.910 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.814 -125.813 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41514,7 +41211,7 @@ O(0) 7.806e-14 H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.819 -136.819 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.723 -136.722 0.001 (0) [14C](4) 8.077e-16 H[14C]O3- 6.524e-16 5.969e-16 -15.185 -15.224 -0.039 (0) [14C]O2 1.358e-16 1.360e-16 -15.867 -15.867 0.001 (0) @@ -41542,23 +41239,23 @@ O(0) 7.806e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.554e-16 - O[18O] 1.551e-16 1.554e-16 -15.809 -15.809 0.001 (0) - [18O]2 1.547e-19 1.550e-19 -18.810 -18.810 0.001 (0) +[18O](0) 1.390e-16 + O[18O] 1.387e-16 1.390e-16 -15.858 -15.857 0.001 (0) + [18O]2 1.384e-19 1.386e-19 -18.859 -18.858 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.05 -125.91 -2.86 [13C]H4 + [13C]H4(g) -122.95 -125.81 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.76 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -133.96 -136.82 -2.86 [14C]H4 + [14C]H4(g) -133.86 -136.72 -2.86 [14C]H4 [14C]O2(g) -14.40 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.78 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -16.52 -18.81 -2.29 [18O]2 + [18O]2(g) -16.57 -18.86 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41572,14 +41269,14 @@ O(0) 7.806e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.09 -123.95 -2.86 CH4 + CH4(g) -121.00 -123.86 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 + H2(g) -36.31 -39.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.52 -13.41 -2.89 O2 - O[18O](g) -13.22 -16.11 -2.89 O[18O] + O2(g) -10.57 -13.46 -2.89 O2 + O[18O](g) -13.27 -16.16 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41653,7 +41350,7 @@ Calcite 2.41e-02 R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9904 permil R(13C) HCO3- 1.11540e-02 -2.3397 permil - R(14C) HCO3- 1.36390e-13 11.599 pmc + R(14C) HCO3- 1.36389e-13 11.599 pmc R(18O) CO3-2 1.99519e-03 -4.9904 permil R(13C) CO3-2 1.11380e-02 -3.7714 permil R(14C) CO3-2 1.35998e-13 11.566 pmc @@ -41669,12 +41366,12 @@ Calcite 2.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2301e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2449e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5804e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5822e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41694,14 +41391,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.119 Adjusted to redox equilibrium + pe = 11.116 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41716,7 +41413,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.462 -123.462 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.436 -123.435 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -41745,13 +41442,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 8.653e-40 - H2 4.326e-40 4.333e-40 -39.364 -39.363 0.001 (0) -O(0) 4.432e-14 - O2 2.207e-14 2.211e-14 -13.656 -13.655 0.001 (0) - O[18O] 8.808e-17 8.823e-17 -16.055 -16.054 0.001 (0) +H(0) 8.786e-40 + H2 4.393e-40 4.400e-40 -39.357 -39.357 0.001 (0) +O(0) 4.299e-14 + O2 2.141e-14 2.145e-14 -13.669 -13.669 0.001 (0) + O[18O] 8.543e-17 8.557e-17 -16.068 -16.068 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.419 -125.418 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.392 -125.392 0.001 (0) [13C](4) 6.504e-05 H[13C]O3- 5.246e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -41771,7 +41468,7 @@ O(0) 4.432e-14 H[13C]O[18O]2- 2.088e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.867e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.335 -136.335 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.309 -136.308 0.001 (0) [14C](4) 7.942e-16 H[14C]O3- 6.415e-16 5.869e-16 -15.193 -15.231 -0.039 (0) [14C]O2 1.335e-16 1.337e-16 -15.875 -15.874 0.001 (0) @@ -41799,23 +41496,23 @@ O(0) 4.432e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 8.826e-17 - O[18O] 8.808e-17 8.823e-17 -16.055 -16.054 0.001 (0) - [18O]2 8.787e-20 8.802e-20 -19.056 -19.055 0.001 (0) +[18O](0) 8.560e-17 + O[18O] 8.543e-17 8.557e-17 -16.068 -16.068 0.001 (0) + [18O]2 8.523e-20 8.537e-20 -19.069 -19.069 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.56 -125.42 -2.86 [13C]H4 + [13C]H4(g) -122.53 -125.39 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.77 -21.27 -1.50 [14C][18O]2 - [14C]H4(g) -133.47 -136.33 -2.86 [14C]H4 + [14C]H4(g) -133.45 -136.31 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.87 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.57 -1.79 [14C]O[18O] - [18O]2(g) -16.77 -19.06 -2.29 [18O]2 + [18O]2(g) -16.78 -19.07 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -41829,14 +41526,14 @@ O(0) 4.432e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.60 -123.46 -2.86 CH4 + CH4(g) -120.58 -123.44 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.21 -39.36 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.76 -13.66 -2.89 O2 - O[18O](g) -13.46 -16.36 -2.89 O[18O] + O2(g) -10.78 -13.67 -2.89 O2 + O[18O](g) -13.48 -16.37 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -41900,7 +41597,7 @@ Calcite 2.46e-02 R(18O) 1.99520e-03 -4.9887 permil R(13C) 1.11380e-02 -3.7752 permil - R(14C) 1.33752e-13 11.375 pmc + R(14C) 1.33751e-13 11.375 pmc R(18O) H2O(l) 1.99519e-03 -4.9903 permil R(18O) OH- 1.92123e-03 -41.878 permil R(18O) H3O+ 2.04133e-03 18.018 permil @@ -41916,7 +41613,7 @@ Calcite 2.46e-02 R(14C) CO3-2 1.33762e-13 11.375 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11766e-02 -0.32366 permil - R(14C) Calcite 1.34679e-13 11.453 pmc + R(14C) Calcite 1.34678e-13 11.453 pmc --------------------------------Isotope Alphas--------------------------------- @@ -41926,12 +41623,12 @@ Calcite 2.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2669e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2808e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7435e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.675e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -41951,14 +41648,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.183 Adjusted to redox equilibrium + pe = 11.194 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -41973,7 +41670,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.978 -123.978 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.060 -124.060 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -42002,13 +41699,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.082e-08 6.092e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.429e-40 - H2 3.215e-40 3.220e-40 -39.493 -39.492 0.001 (0) -O(0) 8.028e-14 - O2 3.998e-14 4.004e-14 -13.398 -13.397 0.001 (0) - O[18O] 1.595e-16 1.598e-16 -15.797 -15.796 0.001 (0) +H(0) 6.133e-40 + H2 3.066e-40 3.072e-40 -39.513 -39.513 0.001 (0) +O(0) 8.822e-14 + O2 4.394e-14 4.401e-14 -13.357 -13.356 0.001 (0) + O[18O] 1.753e-16 1.756e-16 -15.756 -15.755 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.935 -125.934 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.017 -126.016 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -42028,7 +41725,7 @@ O(0) 8.028e-14 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.858 -136.858 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.940 -136.940 0.001 (0) [14C](4) 7.811e-16 H[14C]O3- 6.310e-16 5.772e-16 -15.200 -15.239 -0.039 (0) [14C]O2 1.313e-16 1.315e-16 -15.882 -15.881 0.001 (0) @@ -42056,23 +41753,23 @@ O(0) 8.028e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.598e-16 - O[18O] 1.595e-16 1.598e-16 -15.797 -15.796 0.001 (0) - [18O]2 1.591e-19 1.594e-19 -18.798 -18.797 0.001 (0) +[18O](0) 1.757e-16 + O[18O] 1.753e-16 1.756e-16 -15.756 -15.755 0.001 (0) + [18O]2 1.749e-19 1.752e-19 -18.757 -18.756 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 + [13C]H4(g) -123.16 -126.02 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.28 -1.50 [14C][18O]2 - [14C]H4(g) -134.00 -136.86 -2.86 [14C]H4 + [14C]H4(g) -134.08 -136.94 -2.86 [14C]H4 [14C]O2(g) -14.41 -15.88 -1.47 [14C]O2 [14C]O[18O](g) -16.79 -18.58 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 + [18O]2(g) -16.47 -18.76 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42086,14 +41783,14 @@ O(0) 8.028e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.12 -123.98 -2.86 CH4 + CH4(g) -121.20 -124.06 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.34 -39.49 -3.15 H2 + H2(g) -36.36 -39.51 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.51 -13.40 -2.89 O2 - O[18O](g) -13.21 -16.10 -2.89 O[18O] + O2(g) -10.46 -13.36 -2.89 O2 + O[18O](g) -13.16 -16.06 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42157,13 +41854,13 @@ Calcite 2.51e-02 R(18O) 1.99520e-03 -4.9886 permil R(13C) 1.11384e-02 -3.7366 permil - R(14C) 1.31588e-13 11.19 pmc + R(14C) 1.31587e-13 11.19 pmc R(18O) H2O(l) 1.99519e-03 -4.9901 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil R(18O) O2(aq) 1.99519e-03 -4.9901 permil R(13C) CO2(aq) 1.10587e-02 -10.866 permil - R(14C) CO2(aq) 1.29710e-13 11.031 pmc + R(14C) CO2(aq) 1.29709e-13 11.031 pmc R(18O) CO2(aq) 2.07916e-03 36.884 permil R(18O) HCO3- 1.99519e-03 -4.9901 permil R(13C) HCO3- 1.11549e-02 -2.2611 permil @@ -42173,7 +41870,7 @@ Calcite 2.51e-02 R(14C) CO3-2 1.31598e-13 11.191 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11770e-02 -0.28493 permil - R(14C) Calcite 1.32500e-13 11.268 pmc + R(14C) Calcite 1.32499e-13 11.268 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42183,12 +41880,12 @@ Calcite 2.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2662e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 +Alpha 18O HCO3-/H2O(l) 1 0 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6487e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7143e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42208,14 +41905,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.196 Adjusted to redox equilibrium + pe = 11.203 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42230,7 +41927,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.079 -124.079 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.133 -124.133 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -42259,13 +41956,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.067e-40 - H2 3.033e-40 3.038e-40 -39.518 -39.517 0.001 (0) -O(0) 9.016e-14 - O2 4.490e-14 4.498e-14 -13.348 -13.347 0.001 (0) - O[18O] 1.792e-16 1.795e-16 -15.747 -15.746 0.001 (0) +H(0) 5.880e-40 + H2 2.940e-40 2.945e-40 -39.532 -39.531 0.001 (0) +O(0) 9.597e-14 + O2 4.779e-14 4.787e-14 -13.321 -13.320 0.001 (0) + O[18O] 1.907e-16 1.910e-16 -15.720 -15.719 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.036 -126.035 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.090 -126.089 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -42285,7 +41982,7 @@ O(0) 9.016e-14 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.966 -136.966 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.020 -137.020 0.001 (0) [14C](4) 7.685e-16 H[14C]O3- 6.208e-16 5.679e-16 -15.207 -15.246 -0.039 (0) [14C]O2 1.292e-16 1.294e-16 -15.889 -15.888 0.001 (0) @@ -42313,23 +42010,23 @@ O(0) 9.016e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.795e-16 - O[18O] 1.792e-16 1.795e-16 -15.747 -15.746 0.001 (0) - [18O]2 1.787e-19 1.790e-19 -18.748 -18.747 0.001 (0) +[18O](0) 1.911e-16 + O[18O] 1.907e-16 1.910e-16 -15.720 -15.719 0.001 (0) + [18O]2 1.903e-19 1.906e-19 -18.721 -18.720 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.17 -126.03 -2.86 [13C]H4 + [13C]H4(g) -123.23 -126.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.78 -21.29 -1.50 [14C][18O]2 - [14C]H4(g) -134.11 -136.97 -2.86 [14C]H4 + [14C]H4(g) -134.16 -137.02 -2.86 [14C]H4 [14C]O2(g) -14.42 -15.89 -1.47 [14C]O2 [14C]O[18O](g) -16.80 -18.59 -1.79 [14C]O[18O] - [18O]2(g) -16.46 -18.75 -2.29 [18O]2 + [18O]2(g) -16.43 -18.72 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42343,14 +42040,14 @@ O(0) 9.016e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.22 -124.08 -2.86 CH4 + CH4(g) -121.27 -124.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.37 -39.52 -3.15 H2 + H2(g) -36.38 -39.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.45 -13.35 -2.89 O2 - O[18O](g) -13.15 -16.05 -2.89 O[18O] + O2(g) -10.43 -13.32 -2.89 O2 + O[18O](g) -13.13 -16.02 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42414,7 +42111,7 @@ Calcite 2.56e-02 R(18O) 1.99520e-03 -4.9885 permil R(13C) 1.11388e-02 -3.6992 permil - R(14C) 1.29493e-13 11.012 pmc + R(14C) 1.29492e-13 11.012 pmc R(18O) H2O(l) 1.99519e-03 -4.99 permil R(18O) OH- 1.92123e-03 -41.877 permil R(18O) H3O+ 2.04133e-03 18.018 permil @@ -42427,7 +42124,7 @@ Calcite 2.56e-02 R(14C) HCO3- 1.29875e-13 11.045 pmc R(18O) CO3-2 1.99519e-03 -4.99 permil R(13C) CO3-2 1.11393e-02 -3.6556 permil - R(14C) CO3-2 1.29503e-13 11.013 pmc + R(14C) CO3-2 1.29502e-13 11.013 pmc R(18O) Calcite 2.05264e-03 23.656 permil R(13C) Calcite 1.11774e-02 -0.24743 permil R(14C) Calcite 1.30390e-13 11.089 pmc @@ -42440,12 +42137,12 @@ Calcite 2.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2582e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2384e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7258e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7242e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42465,14 +42162,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.199 Adjusted to redox equilibrium + pe = 11.197 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42487,7 +42184,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.103 -124.102 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.091 -124.090 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -42516,13 +42213,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 5.985e-40 - H2 2.992e-40 2.997e-40 -39.524 -39.523 0.001 (0) -O(0) 9.265e-14 - O2 4.614e-14 4.622e-14 -13.336 -13.335 0.001 (0) - O[18O] 1.841e-16 1.844e-16 -15.735 -15.734 0.001 (0) +H(0) 6.026e-40 + H2 3.013e-40 3.018e-40 -39.521 -39.520 0.001 (0) +O(0) 9.140e-14 + O2 4.552e-14 4.559e-14 -13.342 -13.341 0.001 (0) + O[18O] 1.816e-16 1.819e-16 -15.741 -15.740 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -126.059 -126.058 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.047 -126.047 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -42542,7 +42239,7 @@ O(0) 9.265e-14 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.997 -136.996 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.985 -136.984 0.001 (0) [14C](4) 7.562e-16 H[14C]O3- 6.109e-16 5.589e-16 -15.214 -15.253 -0.039 (0) [14C]O2 1.271e-16 1.273e-16 -15.896 -15.895 0.001 (0) @@ -42570,23 +42267,23 @@ O(0) 9.265e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.845e-16 - O[18O] 1.841e-16 1.844e-16 -15.735 -15.734 0.001 (0) - [18O]2 1.837e-19 1.840e-19 -18.736 -18.735 0.001 (0) +[18O](0) 1.820e-16 + O[18O] 1.816e-16 1.819e-16 -15.741 -15.740 0.001 (0) + [18O]2 1.812e-19 1.815e-19 -18.742 -18.741 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.20 -126.06 -2.86 [13C]H4 + [13C]H4(g) -123.19 -126.05 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.79 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.14 -137.00 -2.86 [14C]H4 + [14C]H4(g) -134.12 -136.98 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -16.44 -18.74 -2.29 [18O]2 + [18O]2(g) -16.45 -18.74 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42600,14 +42297,14 @@ O(0) 9.265e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.24 -124.10 -2.86 CH4 + CH4(g) -121.23 -124.09 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.37 -39.52 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.44 -13.34 -2.89 O2 - O[18O](g) -13.14 -16.04 -2.89 O[18O] + O2(g) -10.45 -13.34 -2.89 O2 + O[18O](g) -13.15 -16.04 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42687,7 +42384,7 @@ Calcite 2.61e-02 R(14C) CO3-2 1.27473e-13 10.841 pmc R(18O) Calcite 2.05264e-03 23.657 permil R(13C) Calcite 1.11778e-02 -0.2111 permil - R(14C) Calcite 1.28347e-13 10.915 pmc + R(14C) Calcite 1.28346e-13 10.915 pmc --------------------------------Isotope Alphas--------------------------------- @@ -42697,12 +42394,12 @@ Calcite 2.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2475e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2267e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7224e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7882e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42722,14 +42419,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.183 Adjusted to redox equilibrium + pe = 11.181 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.399e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -42744,7 +42441,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.976 -123.976 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.961 -123.961 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -42773,13 +42470,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 6.437e-40 - H2 3.219e-40 3.224e-40 -39.492 -39.492 0.001 (0) -O(0) 8.008e-14 - O2 3.988e-14 3.995e-14 -13.399 -13.399 0.001 (0) - O[18O] 1.591e-16 1.594e-16 -15.798 -15.798 0.001 (0) +H(0) 6.493e-40 + H2 3.246e-40 3.252e-40 -39.489 -39.488 0.001 (0) +O(0) 7.872e-14 + O2 3.920e-14 3.927e-14 -13.407 -13.406 0.001 (0) + O[18O] 1.564e-16 1.567e-16 -15.806 -15.805 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.932 -125.932 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.918 -125.917 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.800e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -42799,7 +42496,7 @@ O(0) 8.008e-14 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.308e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -136.877 -136.876 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.862 -136.861 0.001 (0) [14C](4) 7.444e-16 H[14C]O3- 6.013e-16 5.501e-16 -15.221 -15.260 -0.039 (0) [14C]O2 1.251e-16 1.253e-16 -15.903 -15.902 0.001 (0) @@ -42827,23 +42524,23 @@ O(0) 8.008e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.595e-16 - O[18O] 1.591e-16 1.594e-16 -15.798 -15.798 0.001 (0) - [18O]2 1.588e-19 1.590e-19 -18.799 -18.799 0.001 (0) +[18O](0) 1.567e-16 + O[18O] 1.564e-16 1.567e-16 -15.806 -15.805 0.001 (0) + [18O]2 1.561e-19 1.563e-19 -18.807 -18.806 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -123.07 -125.93 -2.86 [13C]H4 + [13C]H4(g) -123.06 -125.92 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.80 -21.30 -1.50 [14C][18O]2 - [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 + [14C]H4(g) -134.00 -136.86 -2.86 [14C]H4 [14C]O2(g) -14.43 -15.90 -1.47 [14C]O2 [14C]O[18O](g) -16.81 -18.60 -1.79 [14C]O[18O] - [18O]2(g) -16.51 -18.80 -2.29 [18O]2 + [18O]2(g) -16.52 -18.81 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -42857,14 +42554,14 @@ O(0) 8.008e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -121.12 -123.98 -2.86 CH4 + CH4(g) -121.10 -123.96 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] H2(g) -36.34 -39.49 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.51 -13.40 -2.89 O2 - O[18O](g) -13.21 -16.10 -2.89 O[18O] + O2(g) -10.51 -13.41 -2.89 O2 + O[18O](g) -13.21 -16.11 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -42954,12 +42651,12 @@ Calcite 2.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2539e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2655e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7211e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5831e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -42979,14 +42676,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.067 Adjusted to redox equilibrium + pe = 11.084 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43001,7 +42698,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.049 -123.048 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.187 -123.186 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -43030,13 +42727,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 1.098e-39 - H2 5.489e-40 5.498e-40 -39.261 -39.260 0.001 (0) -O(0) 2.754e-14 - O2 1.371e-14 1.374e-14 -13.863 -13.862 0.001 (0) - O[18O] 5.472e-17 5.481e-17 -16.262 -16.261 0.001 (0) +H(0) 1.014e-39 + H2 5.069e-40 5.078e-40 -39.295 -39.294 0.001 (0) +O(0) 3.228e-14 + O2 1.608e-14 1.610e-14 -13.794 -13.793 0.001 (0) + O[18O] 6.415e-17 6.426e-17 -16.193 -16.192 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -125.005 -125.005 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.143 -125.143 0.001 (0) [13C](4) 6.505e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -43056,7 +42753,7 @@ O(0) 2.754e-14 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -135.957 -135.956 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.095 -136.094 0.001 (0) [14C](4) 7.329e-16 H[14C]O3- 5.920e-16 5.416e-16 -15.228 -15.266 -0.039 (0) [14C]O2 1.232e-16 1.234e-16 -15.909 -15.909 0.001 (0) @@ -43065,7 +42762,7 @@ O(0) 2.754e-14 H[14C]O[18O]O- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) H[14C]O2[18O]- 1.181e-18 1.081e-18 -17.928 -17.966 -0.039 (0) Ca[14C]O3 6.853e-19 6.865e-19 -18.164 -18.163 0.001 (0) - [14C]O[18O] 5.123e-19 5.131e-19 -18.291 -18.290 0.001 (0) + [14C]O[18O] 5.122e-19 5.131e-19 -18.291 -18.290 0.001 (0) [14C]O3-2 3.516e-19 2.463e-19 -18.454 -18.609 -0.155 (0) CaH[14C]O2[18O]+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) CaH[14C][18O]O2+ 2.494e-20 2.288e-20 -19.603 -19.641 -0.037 (0) @@ -43084,23 +42781,23 @@ O(0) 2.754e-14 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 5.483e-17 - O[18O] 5.472e-17 5.481e-17 -16.262 -16.261 0.001 (0) - [18O]2 5.459e-20 5.468e-20 -19.263 -19.262 0.001 (0) +[18O](0) 6.428e-17 + O[18O] 6.415e-17 6.426e-17 -16.193 -16.192 0.001 (0) + [18O]2 6.400e-20 6.411e-20 -19.194 -19.193 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -122.14 -125.00 -2.86 [13C]H4 + [13C]H4(g) -122.28 -125.14 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.31 -1.50 [14C][18O]2 - [14C]H4(g) -133.10 -135.96 -2.86 [14C]H4 + [14C]H4(g) -133.23 -136.09 -2.86 [14C]H4 [14C]O2(g) -14.44 -15.91 -1.47 [14C]O2 [14C]O[18O](g) -16.82 -18.61 -1.79 [14C]O[18O] - [18O]2(g) -16.97 -19.26 -2.29 [18O]2 + [18O]2(g) -16.90 -19.19 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43114,14 +42811,14 @@ O(0) 2.754e-14 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -120.19 -123.05 -2.86 CH4 + CH4(g) -120.33 -123.19 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.11 -39.26 -3.15 H2 + H2(g) -36.14 -39.29 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -10.97 -13.86 -2.89 O2 - O[18O](g) -13.67 -16.56 -2.89 O[18O] + O2(g) -10.90 -13.79 -2.89 O2 + O[18O](g) -13.60 -16.49 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43211,12 +42908,12 @@ Calcite 2.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.246e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2584e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5489e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5481e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43236,14 +42933,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 10.853 Adjusted to redox equilibrium + pe = 11.034 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43258,7 +42955,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -121.334 -121.333 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.786 -122.785 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -43287,13 +42984,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.083e-08 6.093e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 2.946e-39 - H2 1.473e-39 1.475e-39 -38.832 -38.831 0.001 (0) -O(0) 3.823e-15 - O2 1.904e-15 1.907e-15 -14.720 -14.720 0.001 (0) - O[18O] 7.598e-18 7.611e-18 -17.119 -17.119 0.001 (0) +H(0) 1.277e-39 + H2 6.385e-40 6.396e-40 -39.195 -39.194 0.001 (0) +O(0) 2.035e-14 + O2 1.013e-14 1.015e-14 -13.994 -13.994 0.001 (0) + O[18O] 4.043e-17 4.050e-17 -16.393 -16.393 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -123.290 -123.290 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.742 -124.742 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.247e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -43313,7 +43010,7 @@ O(0) 3.823e-15 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -134.248 -134.248 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.700 -135.700 0.001 (0) [14C](4) 7.218e-16 H[14C]O3- 5.830e-16 5.334e-16 -15.234 -15.273 -0.039 (0) [14C]O2 1.213e-16 1.215e-16 -15.916 -15.915 0.001 (0) @@ -43341,23 +43038,23 @@ O(0) 3.823e-15 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 7.613e-18 - O[18O] 7.598e-18 7.611e-18 -17.119 -17.119 0.001 (0) - [18O]2 7.580e-21 7.592e-21 -20.120 -20.120 0.001 (0) +[18O](0) 4.051e-17 + O[18O] 4.043e-17 4.050e-17 -16.393 -16.393 0.001 (0) + [18O]2 4.033e-20 4.040e-20 -19.394 -19.394 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -120.43 -123.29 -2.86 [13C]H4 + [13C]H4(g) -121.88 -124.74 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.81 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -131.39 -134.25 -2.86 [14C]H4 + [14C]H4(g) -132.84 -135.70 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -17.83 -20.12 -2.29 [18O]2 + [18O]2(g) -17.10 -19.39 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43371,14 +43068,14 @@ O(0) 3.823e-15 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -118.47 -121.33 -2.86 CH4 + CH4(g) -119.93 -122.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -35.68 -38.83 -3.15 H2 + H2(g) -36.04 -39.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -11.83 -14.72 -2.89 O2 - O[18O](g) -14.53 -17.42 -2.89 O[18O] + O2(g) -11.10 -13.99 -2.89 O2 + O[18O](g) -13.80 -16.69 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43468,12 +43165,12 @@ Calcite 2.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2364e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6396e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.572e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43493,14 +43190,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.471 Adjusted to redox equilibrium + pe = 11.070 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.126e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43515,7 +43212,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.284 -126.283 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.072 -123.072 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -43544,13 +43241,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.069 -40.068 0.001 (0) -O(0) 1.141e-12 - O2 5.681e-13 5.691e-13 -12.246 -12.245 0.001 (0) - O[18O] 2.267e-15 2.271e-15 -14.645 -14.644 0.001 (0) +H(0) 1.083e-39 + H2 5.416e-40 5.425e-40 -39.266 -39.266 0.001 (0) +O(0) 2.828e-14 + O2 1.409e-14 1.411e-14 -13.851 -13.850 0.001 (0) + O[18O] 5.621e-17 5.630e-17 -16.250 -16.249 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.240 -128.239 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.029 -125.028 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -43570,7 +43267,7 @@ O(0) 1.141e-12 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.204 -139.204 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.993 -135.992 0.001 (0) [14C](4) 7.109e-16 H[14C]O3- 5.743e-16 5.254e-16 -15.241 -15.280 -0.039 (0) [14C]O2 1.195e-16 1.197e-16 -15.923 -15.922 0.001 (0) @@ -43598,23 +43295,23 @@ O(0) 1.141e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.272e-15 - O[18O] 2.267e-15 2.271e-15 -14.645 -14.644 0.001 (0) - [18O]2 2.262e-18 2.265e-18 -17.646 -17.645 0.001 (0) +[18O](0) 5.632e-17 + O[18O] 5.621e-17 5.630e-17 -16.250 -16.249 0.001 (0) + [18O]2 5.607e-20 5.617e-20 -19.251 -19.251 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.38 -128.24 -2.86 [13C]H4 + [13C]H4(g) -122.17 -125.03 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.32 -1.50 [14C][18O]2 - [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 + [14C]H4(g) -133.13 -135.99 -2.86 [14C]H4 [14C]O2(g) -14.45 -15.92 -1.47 [14C]O2 [14C]O[18O](g) -16.83 -18.62 -1.79 [14C]O[18O] - [18O]2(g) -15.35 -17.64 -2.29 [18O]2 + [18O]2(g) -16.96 -19.25 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43628,14 +43325,14 @@ O(0) 1.141e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.42 -126.28 -2.86 CH4 + CH4(g) -120.21 -123.07 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.92 -40.07 -3.15 H2 + H2(g) -36.12 -39.27 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.35 -12.24 -2.89 O2 - O[18O](g) -12.05 -14.94 -2.89 O[18O] + O2(g) -10.96 -13.85 -2.89 O2 + O[18O](g) -13.66 -16.55 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43725,12 +43422,12 @@ Calcite 2.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2532e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2657e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.2164e-12 0 +Alpha 18O HCO3-/H2O(l) 1 2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.685e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5477e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -43750,14 +43447,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.472 Adjusted to redox equilibrium + pe = 11.114 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -43772,7 +43469,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.291 -126.290 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.420 -123.419 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -43801,13 +43498,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.071 -40.070 0.001 (0) -O(0) 1.150e-12 - O2 5.728e-13 5.738e-13 -12.242 -12.241 0.001 (0) - O[18O] 2.286e-15 2.290e-15 -14.641 -14.640 0.001 (0) +H(0) 8.867e-40 + H2 4.433e-40 4.441e-40 -39.353 -39.353 0.001 (0) +O(0) 4.221e-14 + O2 2.102e-14 2.105e-14 -13.677 -13.677 0.001 (0) + O[18O] 8.388e-17 8.401e-17 -16.076 -16.076 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.247 -128.246 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.376 -125.375 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -43827,7 +43524,7 @@ O(0) 1.150e-12 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.218 -139.217 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.347 -136.347 0.001 (0) [14C](4) 7.005e-16 H[14C]O3- 5.658e-16 5.177e-16 -15.247 -15.286 -0.039 (0) [14C]O2 1.177e-16 1.179e-16 -15.929 -15.928 0.001 (0) @@ -43855,23 +43552,23 @@ O(0) 1.150e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.290e-15 - O[18O] 2.286e-15 2.290e-15 -14.641 -14.640 0.001 (0) - [18O]2 2.280e-18 2.284e-18 -17.642 -17.641 0.001 (0) +[18O](0) 8.404e-17 + O[18O] 8.388e-17 8.401e-17 -16.076 -16.076 0.001 (0) + [18O]2 8.367e-20 8.381e-20 -19.077 -19.077 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.39 -128.25 -2.86 [13C]H4 + [13C]H4(g) -122.52 -125.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.82 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -136.36 -139.22 -2.86 [14C]H4 + [14C]H4(g) -133.49 -136.35 -2.86 [14C]H4 [14C]O2(g) -14.46 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.84 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -15.35 -17.64 -2.29 [18O]2 + [18O]2(g) -16.79 -19.08 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -43885,14 +43582,14 @@ O(0) 1.150e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.43 -126.29 -2.86 CH4 + CH4(g) -120.56 -123.42 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.92 -40.07 -3.15 H2 + H2(g) -36.20 -39.35 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.35 -12.24 -2.89 O2 - O[18O](g) -12.05 -14.94 -2.89 O[18O] + O2(g) -10.78 -13.68 -2.89 O2 + O[18O](g) -13.48 -16.38 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -43982,12 +43679,12 @@ Calcite 2.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2382e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2519e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6469e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7147e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44007,14 +43704,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.470 Adjusted to redox equilibrium + pe = 11.008 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44029,7 +43726,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.270 -126.269 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.575 -122.574 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -44058,13 +43755,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.066 -40.065 0.001 (0) -O(0) 1.123e-12 - O2 5.593e-13 5.602e-13 -12.252 -12.252 0.001 (0) - O[18O] 2.232e-15 2.235e-15 -14.651 -14.651 0.001 (0) +H(0) 1.442e-39 + H2 7.211e-40 7.222e-40 -39.142 -39.141 0.001 (0) +O(0) 1.596e-14 + O2 7.946e-15 7.959e-15 -14.100 -14.099 0.001 (0) + O[18O] 3.171e-17 3.176e-17 -16.499 -16.498 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.226 -128.225 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.531 -124.531 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.101e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -44084,7 +43781,7 @@ O(0) 1.123e-12 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.204 -139.203 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.509 -135.508 0.001 (0) [14C](4) 6.903e-16 H[14C]O3- 5.576e-16 5.101e-16 -15.254 -15.292 -0.039 (0) [14C]O2 1.160e-16 1.162e-16 -15.935 -15.935 0.001 (0) @@ -44112,23 +43809,23 @@ O(0) 1.123e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.236e-15 - O[18O] 2.232e-15 2.235e-15 -14.651 -14.651 0.001 (0) - [18O]2 2.226e-18 2.230e-18 -17.652 -17.652 0.001 (0) +[18O](0) 3.177e-17 + O[18O] 3.171e-17 3.176e-17 -16.499 -16.498 0.001 (0) + [18O]2 3.163e-20 3.168e-20 -19.500 -19.499 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.37 -128.23 -2.86 [13C]H4 + [13C]H4(g) -121.67 -124.53 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.83 -21.33 -1.50 [14C][18O]2 - [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 + [14C]H4(g) -132.65 -135.51 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.93 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.63 -1.79 [14C]O[18O] - [18O]2(g) -15.36 -17.65 -2.29 [18O]2 + [18O]2(g) -17.21 -19.50 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44142,14 +43839,14 @@ O(0) 1.123e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.41 -126.27 -2.86 CH4 + CH4(g) -119.71 -122.57 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.92 -40.07 -3.15 H2 + H2(g) -35.99 -39.14 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.36 -12.25 -2.89 O2 - O[18O](g) -12.06 -14.95 -2.89 O[18O] + O2(g) -11.21 -14.10 -2.89 O2 + O[18O](g) -13.91 -16.80 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44219,7 +43916,7 @@ Calcite 2.91e-02 R(18O) H3O+ 2.04133e-03 18.019 permil R(18O) O2(aq) 1.99520e-03 -4.989 permil R(13C) CO2(aq) 1.10617e-02 -10.599 permil - R(14C) CO2(aq) 1.14845e-13 9.7667 pmc + R(14C) CO2(aq) 1.14845e-13 9.7666 pmc R(18O) CO2(aq) 2.07916e-03 36.885 permil R(18O) HCO3- 1.99520e-03 -4.989 permil R(13C) HCO3- 1.11579e-02 -1.9917 permil @@ -44239,12 +43936,12 @@ Calcite 2.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2455e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2914e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.4409e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6968e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6291e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44264,14 +43961,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.468 Adjusted to redox equilibrium + pe = 10.916 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44286,7 +43983,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.258 -126.257 0.001 (0) + CH4 0.000e+00 0.000e+00 -121.838 -121.837 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -44315,13 +44012,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.063 -40.062 0.001 (0) -O(0) 1.107e-12 - O2 5.515e-13 5.524e-13 -12.258 -12.258 0.001 (0) - O[18O] 2.201e-15 2.204e-15 -14.657 -14.657 0.001 (0) +H(0) 2.205e-39 + H2 1.102e-39 1.104e-39 -38.958 -38.957 0.001 (0) +O(0) 6.827e-15 + O2 3.400e-15 3.405e-15 -14.469 -14.468 0.001 (0) + O[18O] 1.357e-17 1.359e-17 -16.868 -16.867 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.214 -128.213 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -123.794 -123.793 0.001 (0) [13C](4) 6.506e-05 H[13C]O3- 5.248e-05 4.801e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -44341,7 +44038,7 @@ O(0) 1.107e-12 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.198 -139.197 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -134.778 -134.777 0.001 (0) [14C](4) 6.804e-16 H[14C]O3- 5.496e-16 5.028e-16 -15.260 -15.299 -0.039 (0) [14C]O2 1.144e-16 1.146e-16 -15.942 -15.941 0.001 (0) @@ -44349,7 +44046,7 @@ O(0) 1.107e-12 H[14C][18O]O2- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) H[14C]O[18O]O- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) H[14C]O2[18O]- 1.097e-18 1.003e-18 -17.960 -17.999 -0.039 (0) - Ca[14C]O3 6.363e-19 6.373e-19 -18.196 -18.196 0.001 (0) + Ca[14C]O3 6.362e-19 6.373e-19 -18.196 -18.196 0.001 (0) [14C]O[18O] 4.756e-19 4.763e-19 -18.323 -18.322 0.001 (0) [14C]O3-2 3.264e-19 2.286e-19 -18.486 -18.641 -0.155 (0) CaH[14C]O2[18O]+ 2.316e-20 2.124e-20 -19.635 -19.673 -0.037 (0) @@ -44369,23 +44066,23 @@ O(0) 1.107e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.205e-15 - O[18O] 2.201e-15 2.204e-15 -14.657 -14.657 0.001 (0) - [18O]2 2.195e-18 2.199e-18 -17.658 -17.658 0.001 (0) +[18O](0) 1.359e-17 + O[18O] 1.357e-17 1.359e-17 -16.868 -16.867 0.001 (0) + [18O]2 1.353e-20 1.356e-20 -19.869 -19.868 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.35 -128.21 -2.86 [13C]H4 + [13C]H4(g) -120.93 -123.79 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.34 -1.50 [14C][18O]2 - [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 + [14C]H4(g) -131.92 -134.78 -2.86 [14C]H4 [14C]O2(g) -14.47 -15.94 -1.47 [14C]O2 [14C]O[18O](g) -16.85 -18.64 -1.79 [14C]O[18O] - [18O]2(g) -15.37 -17.66 -2.29 [18O]2 + [18O]2(g) -17.58 -19.87 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44399,14 +44096,14 @@ O(0) 1.107e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.40 -126.26 -2.86 CH4 + CH4(g) -118.98 -121.84 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.91 -40.06 -3.15 H2 + H2(g) -35.81 -38.96 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.37 -12.26 -2.89 O2 - O[18O](g) -12.07 -14.96 -2.89 O[18O] + O2(g) -11.58 -14.47 -2.89 O2 + O[18O](g) -14.28 -17.17 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44496,12 +44193,12 @@ Calcite 2.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2536e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6654e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5989e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44521,14 +44218,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.469 Adjusted to redox equilibrium + pe = 10.986 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44543,7 +44240,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.263 -126.262 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.401 -122.400 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -44572,13 +44269,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.094e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.064 -40.063 0.001 (0) -O(0) 1.114e-12 - O2 5.546e-13 5.555e-13 -12.256 -12.255 0.001 (0) - O[18O] 2.213e-15 2.217e-15 -14.655 -14.654 0.001 (0) +H(0) 1.594e-39 + H2 7.972e-40 7.985e-40 -39.098 -39.098 0.001 (0) +O(0) 1.305e-14 + O2 6.500e-15 6.511e-15 -14.187 -14.186 0.001 (0) + O[18O] 2.594e-17 2.598e-17 -16.586 -16.585 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.219 -128.218 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.357 -124.356 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -44598,7 +44295,7 @@ O(0) 1.114e-12 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.209 -139.208 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.347 -135.346 0.001 (0) [14C](4) 6.708e-16 H[14C]O3- 5.419e-16 4.957e-16 -15.266 -15.305 -0.039 (0) [14C]O2 1.127e-16 1.129e-16 -15.948 -15.947 0.001 (0) @@ -44626,23 +44323,23 @@ O(0) 1.114e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.217e-15 - O[18O] 2.213e-15 2.217e-15 -14.655 -14.654 0.001 (0) - [18O]2 2.208e-18 2.211e-18 -17.656 -17.655 0.001 (0) +[18O](0) 2.599e-17 + O[18O] 2.594e-17 2.598e-17 -16.586 -16.585 0.001 (0) + [18O]2 2.588e-20 2.592e-20 -19.587 -19.586 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.36 -128.22 -2.86 [13C]H4 + [13C]H4(g) -121.50 -124.36 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.84 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -136.35 -139.21 -2.86 [14C]H4 + [14C]H4(g) -132.49 -135.35 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.86 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -15.37 -17.66 -2.29 [18O]2 + [18O]2(g) -17.30 -19.59 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44656,14 +44353,14 @@ O(0) 1.114e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.40 -126.26 -2.86 CH4 + CH4(g) -119.54 -122.40 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.91 -40.06 -3.15 H2 + H2(g) -35.95 -39.10 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.36 -12.26 -2.89 O2 - O[18O](g) -12.06 -14.96 -2.89 O[18O] + O2(g) -11.29 -14.19 -2.89 O2 + O[18O](g) -13.99 -16.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44740,7 +44437,7 @@ Calcite 3.01e-02 R(14C) HCO3- 1.13597e-13 9.6606 pmc R(18O) CO3-2 1.99520e-03 -4.9887 permil R(13C) CO3-2 1.11426e-02 -3.366 permil - R(14C) CO3-2 1.13272e-13 9.6329 pmc + R(14C) CO3-2 1.13271e-13 9.6328 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11807e-02 0.043097 permil R(14C) Calcite 1.14048e-13 9.6989 pmc @@ -44753,12 +44450,12 @@ Calcite 3.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2908e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2721e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5935e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6632e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -44778,14 +44475,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.467 Adjusted to redox equilibrium + pe = 10.523 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -44800,7 +44497,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.248 -126.247 0.001 (0) + CH4 0.000e+00 0.000e+00 -118.698 -118.697 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -44829,13 +44526,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.084e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.060 -40.060 0.001 (0) -O(0) 1.095e-12 - O2 5.454e-13 5.463e-13 -12.263 -12.263 0.001 (0) - O[18O] 2.176e-15 2.180e-15 -14.662 -14.662 0.001 (0) +H(0) 1.344e-38 + H2 6.718e-39 6.729e-39 -38.173 -38.172 0.001 (0) +O(0) 1.838e-16 + O2 9.156e-17 9.171e-17 -16.038 -16.038 0.001 (0) + O[18O] 3.653e-19 3.659e-19 -18.437 -18.437 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.204 -128.204 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -120.654 -120.654 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.248e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -44855,7 +44552,7 @@ O(0) 1.095e-12 H[13C]O[18O]2- 2.089e-10 1.911e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.200 -139.200 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -131.650 -131.650 0.001 (0) [14C](4) 6.614e-16 H[14C]O3- 5.343e-16 4.888e-16 -15.272 -15.311 -0.039 (0) [14C]O2 1.112e-16 1.114e-16 -15.954 -15.953 0.001 (0) @@ -44883,23 +44580,23 @@ O(0) 1.095e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.181e-15 - O[18O] 2.176e-15 2.180e-15 -14.662 -14.662 0.001 (0) - [18O]2 2.171e-18 2.175e-18 -17.663 -17.663 0.001 (0) +[18O](0) 3.661e-19 + O[18O] 3.653e-19 3.659e-19 -18.437 -18.437 0.001 (0) + [18O]2 3.645e-22 3.651e-22 -21.438 -21.438 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.34 -128.20 -2.86 [13C]H4 + [13C]H4(g) -117.79 -120.65 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.85 -21.35 -1.50 [14C][18O]2 - [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 + [14C]H4(g) -128.79 -131.65 -2.86 [14C]H4 [14C]O2(g) -14.48 -15.95 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.65 -1.79 [14C]O[18O] - [18O]2(g) -15.37 -17.66 -2.29 [18O]2 + [18O]2(g) -19.15 -21.44 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -44913,14 +44610,14 @@ O(0) 1.095e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.39 -126.25 -2.86 CH4 + CH4(g) -115.84 -118.70 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.91 -40.06 -3.15 H2 + H2(g) -35.02 -38.17 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.37 -12.26 -2.89 O2 - O[18O](g) -12.07 -14.96 -2.89 O[18O] + O2(g) -13.15 -16.04 -2.89 O2 + O[18O](g) -15.85 -18.74 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -44999,8 +44696,8 @@ Calcite 3.06e-02 R(13C) CO3-2 1.11429e-02 -3.3383 permil R(14C) CO3-2 1.11716e-13 9.5005 pmc R(18O) Calcite 2.05264e-03 23.658 permil - R(13C) Calcite 1.11810e-02 0.070947 permil - R(14C) Calcite 1.12481e-13 9.5657 pmc + R(13C) Calcite 1.11810e-02 0.070946 permil + R(14C) Calcite 1.12481e-13 9.5656 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45010,12 +44707,12 @@ Calcite 3.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2643e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2879e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7243e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6639e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45035,16 +44732,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.469 Adjusted to redox equilibrium + pe = 11.231 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 3 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -45057,7 +44754,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.267 -126.267 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.361 -124.360 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -45086,13 +44783,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.065 -40.064 0.001 (0) -O(0) 1.120e-12 - O2 5.575e-13 5.584e-13 -12.254 -12.253 0.001 (0) - O[18O] 2.225e-15 2.228e-15 -14.653 -14.652 0.001 (0) +H(0) 5.159e-40 + H2 2.579e-40 2.584e-40 -39.588 -39.588 0.001 (0) +O(0) 1.247e-13 + O2 6.209e-14 6.219e-14 -13.207 -13.206 0.001 (0) + O[18O] 2.478e-16 2.482e-16 -15.606 -15.605 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.223 -128.223 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.317 -126.316 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -45112,7 +44809,7 @@ O(0) 1.120e-12 H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.225 -139.225 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.319 -137.318 0.001 (0) [14C](4) 6.524e-16 H[14C]O3- 5.270e-16 4.821e-16 -15.278 -15.317 -0.039 (0) [14C]O2 1.097e-16 1.098e-16 -15.960 -15.959 0.001 (0) @@ -45140,23 +44837,23 @@ O(0) 1.120e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.229e-15 - O[18O] 2.225e-15 2.228e-15 -14.653 -14.652 0.001 (0) - [18O]2 2.219e-18 2.223e-18 -17.654 -17.653 0.001 (0) +[18O](0) 2.483e-16 + O[18O] 2.478e-16 2.482e-16 -15.606 -15.605 0.001 (0) + [18O]2 2.472e-19 2.476e-19 -18.607 -18.606 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.36 -128.22 -2.86 [13C]H4 + [13C]H4(g) -123.46 -126.32 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.36 -1.50 [14C][18O]2 - [14C]H4(g) -136.36 -139.22 -2.86 [14C]H4 + [14C]H4(g) -134.46 -137.32 -2.86 [14C]H4 [14C]O2(g) -14.49 -15.96 -1.47 [14C]O2 [14C]O[18O](g) -16.87 -18.66 -1.79 [14C]O[18O] - [18O]2(g) -15.36 -17.65 -2.29 [18O]2 + [18O]2(g) -16.32 -18.61 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45170,14 +44867,14 @@ O(0) 1.120e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.41 -126.27 -2.86 CH4 + CH4(g) -121.50 -124.36 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.91 -40.06 -3.15 H2 + H2(g) -36.44 -39.59 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.36 -12.25 -2.89 O2 - O[18O](g) -12.06 -14.95 -2.89 O[18O] + O2(g) -10.31 -13.21 -2.89 O2 + O[18O](g) -13.01 -15.91 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45257,7 +44954,7 @@ Calcite 3.11e-02 R(14C) CO3-2 1.10202e-13 9.3718 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11813e-02 0.098042 permil - R(14C) Calcite 1.10957e-13 9.4361 pmc + R(14C) Calcite 1.10957e-13 9.436 pmc --------------------------------Isotope Alphas--------------------------------- @@ -45267,12 +44964,12 @@ Calcite 3.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2308e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2541e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6884e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6986e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45292,14 +44989,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.467 Adjusted to redox equilibrium + pe = 11.213 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45314,7 +45011,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.245 -126.244 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.213 -124.212 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -45343,13 +45040,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.059 -40.059 0.001 (0) -O(0) 1.091e-12 - O2 5.432e-13 5.441e-13 -12.265 -12.264 0.001 (0) - O[18O] 2.168e-15 2.171e-15 -14.664 -14.663 0.001 (0) +H(0) 5.616e-40 + H2 2.808e-40 2.813e-40 -39.552 -39.551 0.001 (0) +O(0) 1.052e-13 + O2 5.239e-14 5.247e-14 -13.281 -13.280 0.001 (0) + O[18O] 2.090e-16 2.094e-16 -15.680 -15.679 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.201 -128.200 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.169 -126.169 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -45369,7 +45066,7 @@ O(0) 1.091e-12 H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.209 -139.208 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.177 -137.177 0.001 (0) [14C](4) 6.435e-16 H[14C]O3- 5.198e-16 4.756e-16 -15.284 -15.323 -0.039 (0) [14C]O2 1.082e-16 1.083e-16 -15.966 -15.965 0.001 (0) @@ -45397,23 +45094,23 @@ O(0) 1.091e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.172e-15 - O[18O] 2.168e-15 2.171e-15 -14.664 -14.663 0.001 (0) - [18O]2 2.162e-18 2.166e-18 -17.665 -17.664 0.001 (0) +[18O](0) 2.095e-16 + O[18O] 2.090e-16 2.094e-16 -15.680 -15.679 0.001 (0) + [18O]2 2.085e-19 2.089e-19 -18.681 -18.680 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.34 -128.20 -2.86 [13C]H4 + [13C]H4(g) -123.31 -126.17 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.86 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -136.35 -139.21 -2.86 [14C]H4 + [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -15.37 -17.66 -2.29 [18O]2 + [18O]2(g) -16.39 -18.68 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45427,14 +45124,14 @@ O(0) 1.091e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.38 -126.24 -2.86 CH4 + CH4(g) -121.35 -124.21 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.91 -40.06 -3.15 H2 + H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.37 -12.26 -2.89 O2 - O[18O](g) -12.07 -14.96 -2.89 O[18O] + O2(g) -10.39 -13.28 -2.89 O2 + O[18O](g) -13.09 -15.98 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45511,7 +45208,7 @@ Calcite 3.16e-02 R(14C) HCO3- 1.09042e-13 9.2731 pmc R(18O) CO3-2 1.99520e-03 -4.9883 permil R(13C) CO3-2 1.11435e-02 -3.285 permil - R(14C) CO3-2 1.08729e-13 9.2466 pmc + R(14C) CO3-2 1.08729e-13 9.2465 pmc R(18O) Calcite 2.05264e-03 23.658 permil R(13C) Calcite 1.11816e-02 0.12441 permil R(14C) Calcite 1.09474e-13 9.3099 pmc @@ -45524,12 +45221,12 @@ Calcite 3.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2534e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5287e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6078e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45549,14 +45246,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.464 Adjusted to redox equilibrium + pe = 11.206 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45571,7 +45268,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.222 -126.221 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.156 -124.155 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -45600,13 +45297,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.054 -40.053 0.001 (0) -O(0) 1.063e-12 - O2 5.292e-13 5.301e-13 -12.276 -12.276 0.001 (0) - O[18O] 2.112e-15 2.115e-15 -14.675 -14.675 0.001 (0) +H(0) 5.805e-40 + H2 2.902e-40 2.907e-40 -39.537 -39.537 0.001 (0) +O(0) 9.849e-14 + O2 4.905e-14 4.913e-14 -13.309 -13.309 0.001 (0) + O[18O] 1.957e-16 1.960e-16 -15.708 -15.708 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.178 -128.177 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.112 -126.111 0.001 (0) [13C](4) 6.507e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.103e-05 -4.958 -4.957 0.001 (0) @@ -45626,7 +45323,7 @@ O(0) 1.063e-12 H[13C]O[18O]2- 2.089e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.192 -139.191 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.126 -137.125 0.001 (0) [14C](4) 6.349e-16 H[14C]O3- 5.129e-16 4.692e-16 -15.290 -15.329 -0.039 (0) [14C]O2 1.067e-16 1.069e-16 -15.972 -15.971 0.001 (0) @@ -45654,23 +45351,23 @@ O(0) 1.063e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.116e-15 - O[18O] 2.112e-15 2.115e-15 -14.675 -14.675 0.001 (0) - [18O]2 2.107e-18 2.110e-18 -17.676 -17.676 0.001 (0) +[18O](0) 1.961e-16 + O[18O] 1.957e-16 1.960e-16 -15.708 -15.708 0.001 (0) + [18O]2 1.953e-19 1.956e-19 -18.709 -18.709 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.32 -128.18 -2.86 [13C]H4 + [13C]H4(g) -123.25 -126.11 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.37 -1.50 [14C][18O]2 - [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 + [14C]H4(g) -134.27 -137.13 -2.86 [14C]H4 [14C]O2(g) -14.50 -15.97 -1.47 [14C]O2 [14C]O[18O](g) -16.88 -18.67 -1.79 [14C]O[18O] - [18O]2(g) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -16.42 -18.71 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45684,14 +45381,14 @@ O(0) 1.063e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.36 -126.22 -2.86 CH4 + CH4(g) -121.30 -124.16 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.90 -40.05 -3.15 H2 + H2(g) -36.39 -39.54 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.38 -12.28 -2.89 O2 - O[18O](g) -12.08 -14.98 -2.89 O[18O] + O2(g) -10.42 -13.31 -2.89 O2 + O[18O](g) -13.12 -16.01 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -45755,13 +45452,13 @@ Calcite 3.21e-02 R(18O) 1.99520e-03 -4.9867 permil R(13C) 1.11433e-02 -3.3031 permil - R(14C) 1.07287e-13 9.1239 pmc + R(14C) 1.07286e-13 9.1239 pmc R(18O) H2O(l) 1.99520e-03 -4.9882 permil R(18O) OH- 1.92123e-03 -41.876 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9882 permil R(13C) CO2(aq) 1.10635e-02 -10.436 permil - R(14C) CO2(aq) 1.05755e-13 8.9937 pmc + R(14C) CO2(aq) 1.05755e-13 8.9936 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9882 permil R(13C) HCO3- 1.11598e-02 -1.8269 permil @@ -45781,12 +45478,12 @@ Calcite 3.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2593e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.4401e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7013e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7102e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -45806,14 +45503,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.463 Adjusted to redox equilibrium + pe = 11.211 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -45828,7 +45525,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.215 -126.214 0.001 (0) + CH4 0.000e+00 0.000e+00 -124.201 -124.200 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -45857,13 +45554,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.052 -40.051 0.001 (0) -O(0) 1.054e-12 - O2 5.248e-13 5.256e-13 -12.280 -12.279 0.001 (0) - O[18O] 2.094e-15 2.097e-15 -14.679 -14.678 0.001 (0) +H(0) 5.656e-40 + H2 2.828e-40 2.833e-40 -39.548 -39.548 0.001 (0) +O(0) 1.037e-13 + O2 5.165e-14 5.174e-14 -13.287 -13.286 0.001 (0) + O[18O] 2.061e-16 2.064e-16 -15.686 -15.685 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.171 -128.170 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -126.157 -126.156 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -45883,7 +45580,7 @@ O(0) 1.054e-12 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.190 -139.190 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -137.177 -137.176 0.001 (0) [14C](4) 6.265e-16 H[14C]O3- 5.061e-16 4.630e-16 -15.296 -15.334 -0.039 (0) [14C]O2 1.053e-16 1.055e-16 -15.978 -15.977 0.001 (0) @@ -45911,23 +45608,23 @@ O(0) 1.054e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.098e-15 - O[18O] 2.094e-15 2.097e-15 -14.679 -14.678 0.001 (0) - [18O]2 2.089e-18 2.092e-18 -17.680 -17.679 0.001 (0) +[18O](0) 2.065e-16 + O[18O] 2.061e-16 2.064e-16 -15.686 -15.685 0.001 (0) + [18O]2 2.056e-19 2.060e-19 -18.687 -18.686 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.31 -128.17 -2.86 [13C]H4 + [13C]H4(g) -123.30 -126.16 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.87 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 + [14C]H4(g) -134.32 -137.18 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.89 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -15.39 -17.68 -2.29 [18O]2 + [18O]2(g) -16.40 -18.69 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -45941,14 +45638,14 @@ O(0) 1.054e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.35 -126.21 -2.86 CH4 + CH4(g) -121.34 -124.20 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.90 -40.05 -3.15 H2 + H2(g) -36.40 -39.55 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.39 -12.28 -2.89 O2 - O[18O](g) -12.09 -14.98 -2.89 O[18O] + O2(g) -10.39 -13.29 -2.89 O2 + O[18O](g) -13.09 -15.99 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46038,12 +45735,12 @@ Calcite 3.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.243e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2671e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6461e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46063,14 +45760,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.461 Adjusted to redox equilibrium + pe = 11.176 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46085,7 +45782,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.197 -126.196 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.923 -123.922 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -46114,13 +45811,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.047 -40.047 0.001 (0) -O(0) 1.032e-12 - O2 5.141e-13 5.150e-13 -12.289 -12.288 0.001 (0) - O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) +H(0) 6.637e-40 + H2 3.318e-40 3.324e-40 -39.479 -39.478 0.001 (0) +O(0) 7.533e-14 + O2 3.752e-14 3.758e-14 -13.426 -13.425 0.001 (0) + O[18O] 1.497e-16 1.500e-16 -15.825 -15.824 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.153 -128.152 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.879 -125.879 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -46140,14 +45837,14 @@ O(0) 1.032e-12 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.868e-10 1.309e-10 -9.729 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.178 -139.178 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.905 -136.904 0.001 (0) [14C](4) 6.184e-16 H[14C]O3- 4.995e-16 4.570e-16 -15.301 -15.340 -0.039 (0) [14C]O2 1.039e-16 1.041e-16 -15.983 -15.983 0.001 (0) CaH[14C]O3+ 1.055e-17 9.676e-18 -16.977 -17.014 -0.037 (0) - H[14C][18O]O2- 9.967e-19 9.118e-19 -18.001 -18.040 -0.039 (0) - H[14C]O[18O]O- 9.967e-19 9.118e-19 -18.001 -18.040 -0.039 (0) - H[14C]O2[18O]- 9.967e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C][18O]O2- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C]O[18O]O- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) + H[14C]O2[18O]- 9.966e-19 9.118e-19 -18.001 -18.040 -0.039 (0) Ca[14C]O3 5.783e-19 5.792e-19 -18.238 -18.237 0.001 (0) [14C]O[18O] 4.322e-19 4.329e-19 -18.364 -18.364 0.001 (0) [14C]O3-2 2.966e-19 2.078e-19 -18.528 -18.682 -0.155 (0) @@ -46168,23 +45865,23 @@ O(0) 1.032e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.056e-15 - O[18O] 2.052e-15 2.055e-15 -14.688 -14.687 0.001 (0) - [18O]2 2.047e-18 2.050e-18 -17.689 -17.688 0.001 (0) +[18O](0) 1.500e-16 + O[18O] 1.497e-16 1.500e-16 -15.825 -15.824 0.001 (0) + [18O]2 1.494e-19 1.496e-19 -18.826 -18.825 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 + [13C]H4(g) -123.02 -125.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.38 -1.50 [14C][18O]2 - [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 + [14C]H4(g) -134.04 -136.90 -2.86 [14C]H4 [14C]O2(g) -14.51 -15.98 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.68 -1.79 [14C]O[18O] - [18O]2(g) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -16.53 -18.83 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46198,14 +45895,14 @@ O(0) 1.032e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.34 -126.20 -2.86 CH4 + CH4(g) -121.06 -123.92 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.90 -40.05 -3.15 H2 + H2(g) -36.33 -39.48 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.40 -12.29 -2.89 O2 - O[18O](g) -12.10 -14.99 -2.89 O[18O] + O2(g) -10.53 -13.43 -2.89 O2 + O[18O](g) -13.23 -16.13 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46269,7 +45966,7 @@ Calcite 3.31e-02 R(18O) 1.99520e-03 -4.9864 permil R(13C) 1.11438e-02 -3.2539 permil - R(14C) 1.04529e-13 8.8894 pmc + R(14C) 1.04529e-13 8.8893 pmc R(18O) H2O(l) 1.99520e-03 -4.9879 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil @@ -46279,7 +45976,7 @@ Calcite 3.31e-02 R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9879 permil R(13C) HCO3- 1.11603e-02 -1.7777 permil - R(14C) HCO3- 1.04838e-13 8.9156 pmc + R(14C) HCO3- 1.04837e-13 8.9156 pmc R(18O) CO3-2 1.99520e-03 -4.9879 permil R(13C) CO3-2 1.11443e-02 -3.2102 permil R(14C) CO3-2 1.04537e-13 8.89 pmc @@ -46295,12 +45992,12 @@ Calcite 3.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2439e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.3323e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.584e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7292e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46320,14 +46017,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.458 Adjusted to redox equilibrium + pe = 11.152 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46342,7 +46039,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.178 -126.177 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.729 -123.728 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -46371,13 +46068,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.085e-08 6.095e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.043 -40.042 0.001 (0) -O(0) 1.010e-12 - O2 5.031e-13 5.039e-13 -12.298 -12.298 0.001 (0) - O[18O] 2.007e-15 2.011e-15 -14.697 -14.697 0.001 (0) +H(0) 7.422e-40 + H2 3.711e-40 3.717e-40 -39.430 -39.430 0.001 (0) +O(0) 6.023e-14 + O2 3.000e-14 3.005e-14 -13.523 -13.522 0.001 (0) + O[18O] 1.197e-16 1.199e-16 -15.922 -15.921 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.134 -128.133 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.685 -125.684 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.802e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -46397,7 +46094,7 @@ O(0) 1.010e-12 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.165 -139.164 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.716 -136.715 0.001 (0) [14C](4) 6.104e-16 H[14C]O3- 4.931e-16 4.511e-16 -15.307 -15.346 -0.039 (0) [14C]O2 1.026e-16 1.028e-16 -15.989 -15.988 0.001 (0) @@ -46425,23 +46122,23 @@ O(0) 1.010e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.011e-15 - O[18O] 2.007e-15 2.011e-15 -14.697 -14.697 0.001 (0) - [18O]2 2.003e-18 2.006e-18 -17.698 -17.698 0.001 (0) +[18O](0) 1.199e-16 + O[18O] 1.197e-16 1.199e-16 -15.922 -15.921 0.001 (0) + [18O]2 1.194e-19 1.196e-19 -18.923 -18.922 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 + [13C]H4(g) -122.82 -125.68 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.88 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 + [14C]H4(g) -133.86 -136.72 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.90 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -16.63 -18.92 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46455,14 +46152,14 @@ O(0) 1.010e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.32 -126.18 -2.86 CH4 + CH4(g) -120.87 -123.73 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.89 -40.04 -3.15 H2 + H2(g) -36.28 -39.43 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.41 -12.30 -2.89 O2 - O[18O](g) -12.11 -15.00 -2.89 O[18O] + O2(g) -10.63 -13.52 -2.89 O2 + O[18O](g) -13.33 -16.22 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46526,13 +46223,13 @@ Calcite 3.36e-02 R(18O) 1.99520e-03 -4.9862 permil R(13C) 1.11441e-02 -3.2302 permil - R(14C) 1.03202e-13 8.7766 pmc + R(14C) 1.03202e-13 8.7765 pmc R(18O) H2O(l) 1.99520e-03 -4.9878 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9878 permil R(13C) CO2(aq) 1.10643e-02 -10.364 permil - R(14C) CO2(aq) 1.01730e-13 8.6513 pmc + R(14C) CO2(aq) 1.01729e-13 8.6513 pmc R(18O) CO2(aq) 2.07916e-03 36.886 permil R(18O) HCO3- 1.99520e-03 -4.9878 permil R(13C) HCO3- 1.11606e-02 -1.754 permil @@ -46552,12 +46249,12 @@ Calcite 3.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2723e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2308e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.4578e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.605e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46577,14 +46274,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.458 Adjusted to redox equilibrium + pe = 11.130 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46599,7 +46296,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.174 -126.174 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.550 -123.550 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -46628,13 +46325,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) -O(0) 1.006e-12 - O2 5.010e-13 5.018e-13 -12.300 -12.299 0.001 (0) - O[18O] 1.999e-15 2.003e-15 -14.699 -14.698 0.001 (0) +H(0) 8.226e-40 + H2 4.113e-40 4.120e-40 -39.386 -39.385 0.001 (0) +O(0) 4.904e-14 + O2 2.442e-14 2.446e-14 -13.612 -13.612 0.001 (0) + O[18O] 9.745e-17 9.761e-17 -16.011 -16.011 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.130 -128.130 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.506 -125.506 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.249e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -46654,7 +46351,7 @@ O(0) 1.006e-12 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.167 -139.166 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.543 -136.542 0.001 (0) [14C](4) 6.027e-16 H[14C]O3- 4.868e-16 4.454e-16 -15.313 -15.351 -0.039 (0) [14C]O2 1.013e-16 1.015e-16 -15.994 -15.994 0.001 (0) @@ -46682,23 +46379,23 @@ O(0) 1.006e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.003e-15 - O[18O] 1.999e-15 2.003e-15 -14.699 -14.698 0.001 (0) - [18O]2 1.994e-18 1.998e-18 -17.700 -17.699 0.001 (0) +[18O](0) 9.764e-17 + O[18O] 9.745e-17 9.761e-17 -16.011 -16.011 0.001 (0) + [18O]2 9.721e-20 9.737e-20 -19.012 -19.012 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 + [13C]H4(g) -122.65 -125.51 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.89 -21.39 -1.50 [14C][18O]2 - [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 + [14C]H4(g) -133.68 -136.54 -2.86 [14C]H4 [14C]O2(g) -14.52 -15.99 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.69 -1.79 [14C]O[18O] - [18O]2(g) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -16.72 -19.01 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46712,14 +46409,14 @@ O(0) 1.006e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.31 -126.17 -2.86 CH4 + CH4(g) -120.69 -123.55 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.89 -40.04 -3.15 H2 + H2(g) -36.24 -39.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.41 -12.30 -2.89 O2 - O[18O](g) -12.11 -15.00 -2.89 O[18O] + O2(g) -10.72 -13.61 -2.89 O2 + O[18O](g) -13.42 -16.31 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -46796,10 +46493,10 @@ Calcite 3.41e-02 R(14C) HCO3- 1.02210e-13 8.6922 pmc R(18O) CO3-2 1.99520e-03 -4.9876 permil R(13C) CO3-2 1.11448e-02 -3.1635 permil - R(14C) CO3-2 1.01917e-13 8.6673 pmc + R(14C) CO3-2 1.01917e-13 8.6672 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11830e-02 0.24636 permil - R(14C) Calcite 1.02616e-13 8.7267 pmc + R(14C) Calcite 1.02616e-13 8.7266 pmc --------------------------------Isotope Alphas--------------------------------- @@ -46809,12 +46506,12 @@ Calcite 3.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2292e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2519e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.648e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5193e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -46834,14 +46531,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.458 Adjusted to redox equilibrium + pe = 11.123 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -46856,7 +46553,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.172 -126.171 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.497 -123.496 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -46885,13 +46582,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.041 -40.041 0.001 (0) -O(0) 1.003e-12 - O2 4.996e-13 5.005e-13 -12.301 -12.301 0.001 (0) - O[18O] 1.994e-15 1.997e-15 -14.700 -14.700 0.001 (0) +H(0) 8.482e-40 + H2 4.241e-40 4.248e-40 -39.373 -39.372 0.001 (0) +O(0) 4.612e-14 + O2 2.297e-14 2.301e-14 -13.639 -13.638 0.001 (0) + O[18O] 9.166e-17 9.181e-17 -16.038 -16.037 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.128 -128.127 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.453 -125.452 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -46911,7 +46608,7 @@ O(0) 1.003e-12 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.170 -139.169 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.495 -136.494 0.001 (0) [14C](4) 5.951e-16 H[14C]O3- 4.807e-16 4.398e-16 -15.318 -15.357 -0.039 (0) [14C]O2 1.000e-16 1.002e-16 -16.000 -15.999 0.001 (0) @@ -46939,23 +46636,23 @@ O(0) 1.003e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.998e-15 - O[18O] 1.994e-15 1.997e-15 -14.700 -14.700 0.001 (0) - [18O]2 1.989e-18 1.992e-18 -17.701 -17.701 0.001 (0) +[18O](0) 9.184e-17 + O[18O] 9.166e-17 9.181e-17 -16.038 -16.037 0.001 (0) + [18O]2 9.144e-20 9.159e-20 -19.039 -19.038 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 + [13C]H4(g) -122.59 -125.45 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 + [14C]H4(g) -133.63 -136.49 -2.86 [14C]H4 [14C]O2(g) -14.53 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.91 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -16.75 -19.04 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -46969,14 +46666,14 @@ O(0) 1.003e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.31 -126.17 -2.86 CH4 + CH4(g) -120.64 -123.50 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.89 -40.04 -3.15 H2 + H2(g) -36.22 -39.37 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.41 -12.30 -2.89 O2 - O[18O](g) -12.11 -15.00 -2.89 O[18O] + O2(g) -10.75 -13.64 -2.89 O2 + O[18O](g) -13.45 -16.34 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47046,7 +46743,7 @@ Calcite 3.46e-02 R(18O) H3O+ 2.04133e-03 18.02 permil R(18O) O2(aq) 1.99520e-03 -4.9875 permil R(13C) CO2(aq) 1.10648e-02 -10.318 permil - R(14C) CO2(aq) 9.92117e-14 8.4372 pmc + R(14C) CO2(aq) 9.92116e-14 8.4372 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9875 permil R(13C) HCO3- 1.11611e-02 -1.7083 permil @@ -47066,12 +46763,12 @@ Calcite 3.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2695e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7233e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6634e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47091,14 +46788,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.461 Adjusted to redox equilibrium + pe = 11.170 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47113,7 +46810,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.199 -126.198 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.873 -123.872 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -47142,13 +46839,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.048 -40.047 0.001 (0) -O(0) 1.035e-12 - O2 5.155e-13 5.163e-13 -12.288 -12.287 0.001 (0) - O[18O] 2.057e-15 2.060e-15 -14.687 -14.686 0.001 (0) +H(0) 6.833e-40 + H2 3.416e-40 3.422e-40 -39.466 -39.466 0.001 (0) +O(0) 7.108e-14 + O2 3.540e-14 3.545e-14 -13.451 -13.450 0.001 (0) + O[18O] 1.412e-16 1.415e-16 -15.850 -15.849 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.155 -128.154 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.829 -125.828 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -47168,7 +46865,7 @@ O(0) 1.035e-12 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.203 -139.202 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.876 -136.875 0.001 (0) [14C](4) 5.878e-16 H[14C]O3- 4.748e-16 4.344e-16 -15.323 -15.362 -0.039 (0) [14C]O2 9.880e-17 9.896e-17 -16.005 -16.005 0.001 (0) @@ -47196,23 +46893,23 @@ O(0) 1.035e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.061e-15 - O[18O] 2.057e-15 2.060e-15 -14.687 -14.686 0.001 (0) - [18O]2 2.052e-18 2.055e-18 -17.688 -17.687 0.001 (0) +[18O](0) 1.415e-16 + O[18O] 1.412e-16 1.415e-16 -15.850 -15.849 0.001 (0) + [18O]2 1.409e-19 1.411e-19 -18.851 -18.850 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.29 -128.15 -2.86 [13C]H4 + [13C]H4(g) -122.97 -125.83 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.90 -21.40 -1.50 [14C][18O]2 - [14C]H4(g) -136.34 -139.20 -2.86 [14C]H4 + [14C]H4(g) -134.02 -136.88 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.00 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.70 -1.79 [14C]O[18O] - [18O]2(g) -15.40 -17.69 -2.29 [18O]2 + [18O]2(g) -16.56 -18.85 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47226,14 +46923,14 @@ O(0) 1.035e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.34 -126.20 -2.86 CH4 + CH4(g) -121.01 -123.87 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.90 -40.05 -3.15 H2 + H2(g) -36.32 -39.47 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.39 -12.29 -2.89 O2 - O[18O](g) -12.09 -14.99 -2.89 O[18O] + O2(g) -10.56 -13.45 -2.89 O2 + O[18O](g) -13.26 -16.15 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47297,20 +46994,20 @@ Calcite 3.51e-02 R(18O) 1.99520e-03 -4.9858 permil R(13C) 1.11448e-02 -3.1627 permil - R(14C) 9.94179e-14 8.4547 pmc + R(14C) 9.94178e-14 8.4547 pmc R(18O) H2O(l) 1.99520e-03 -4.9873 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04133e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9873 permil R(13C) CO2(aq) 1.10651e-02 -10.297 permil - R(14C) CO2(aq) 9.79990e-14 8.334 pmc + R(14C) CO2(aq) 9.79989e-14 8.334 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9873 permil R(13C) HCO3- 1.11613e-02 -1.6863 permil - R(14C) HCO3- 9.97116e-14 8.4797 pmc + R(14C) HCO3- 9.97115e-14 8.4797 pmc R(18O) CO3-2 1.99520e-03 -4.9873 permil R(13C) CO3-2 1.11453e-02 -3.119 permil - R(14C) CO3-2 9.94256e-14 8.4554 pmc + R(14C) CO3-2 9.94255e-14 8.4554 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11835e-02 0.29097 permil R(14C) Calcite 1.00107e-13 8.5133 pmc @@ -47323,12 +47020,12 @@ Calcite 3.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2934e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2508e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6028e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6122e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47348,14 +47045,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.457 Adjusted to redox equilibrium + pe = 11.114 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47370,7 +47067,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.169 -126.168 0.001 (0) + CH4 0.000e+00 0.000e+00 -123.428 -123.427 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -47399,13 +47096,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.040 -40.040 0.001 (0) -O(0) 9.995e-13 - O2 4.978e-13 4.986e-13 -12.303 -12.302 0.001 (0) - O[18O] 1.986e-15 1.990e-15 -14.702 -14.701 0.001 (0) +H(0) 8.828e-40 + H2 4.414e-40 4.421e-40 -39.355 -39.354 0.001 (0) +O(0) 4.258e-14 + O2 2.121e-14 2.124e-14 -13.674 -13.673 0.001 (0) + O[18O] 8.462e-17 8.476e-17 -16.073 -16.072 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.125 -128.124 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -125.384 -125.383 0.001 (0) [13C](4) 6.508e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.319 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -47425,7 +47122,7 @@ O(0) 9.995e-13 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.178 -139.177 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -136.436 -136.436 0.001 (0) [14C](4) 5.806e-16 H[14C]O3- 4.690e-16 4.291e-16 -15.329 -15.367 -0.039 (0) [14C]O2 9.759e-17 9.775e-17 -16.011 -16.010 0.001 (0) @@ -47453,23 +47150,23 @@ O(0) 9.995e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.990e-15 - O[18O] 1.986e-15 1.990e-15 -14.702 -14.701 0.001 (0) - [18O]2 1.981e-18 1.985e-18 -17.703 -17.702 0.001 (0) +[18O](0) 8.479e-17 + O[18O] 8.462e-17 8.476e-17 -16.073 -16.072 0.001 (0) + [18O]2 8.441e-20 8.455e-20 -19.074 -19.073 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.26 -128.12 -2.86 [13C]H4 + [13C]H4(g) -122.52 -125.38 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.41 -1.50 [14C][18O]2 - [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 + [14C]H4(g) -133.58 -136.44 -2.86 [14C]H4 [14C]O2(g) -14.54 -16.01 -1.47 [14C]O2 [14C]O[18O](g) -16.92 -18.71 -1.79 [14C]O[18O] - [18O]2(g) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -16.78 -19.07 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47483,14 +47180,14 @@ O(0) 9.995e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.31 -126.17 -2.86 CH4 + CH4(g) -120.57 -123.43 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.89 -40.04 -3.15 H2 + H2(g) -36.20 -39.35 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.41 -12.30 -2.89 O2 - O[18O](g) -12.11 -15.00 -2.89 O[18O] + O2(g) -10.78 -13.67 -2.89 O2 + O[18O](g) -13.48 -16.37 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47554,23 +47251,23 @@ Calcite 3.56e-02 R(18O) 1.99520e-03 -4.9857 permil R(13C) 1.11451e-02 -3.1413 permil - R(14C) 9.82173e-14 8.3526 pmc + R(14C) 9.82172e-14 8.3526 pmc R(18O) H2O(l) 1.99520e-03 -4.9872 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9872 permil R(13C) CO2(aq) 1.10653e-02 -10.275 permil - R(14C) CO2(aq) 9.68155e-14 8.2334 pmc + R(14C) CO2(aq) 9.68154e-14 8.2334 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9872 permil R(13C) HCO3- 1.11616e-02 -1.6649 permil - R(14C) HCO3- 9.85074e-14 8.3773 pmc + R(14C) HCO3- 9.85073e-14 8.3773 pmc R(18O) CO3-2 1.99520e-03 -4.9872 permil R(13C) CO3-2 1.11456e-02 -3.0976 permil - R(14C) CO3-2 9.82249e-14 8.3533 pmc + R(14C) CO3-2 9.82248e-14 8.3532 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11837e-02 0.31246 permil - R(14C) Calcite 9.88980e-14 8.4105 pmc + R(14C) Calcite 9.88979e-14 8.4105 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47580,12 +47277,12 @@ Calcite 3.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2716e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2612e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8134e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.8213e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47605,14 +47302,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.455 Adjusted to redox equilibrium + pe = 11.048 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47627,7 +47324,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.152 -126.151 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.895 -122.894 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -47656,13 +47353,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.036 -40.035 0.001 (0) -O(0) 9.800e-13 - O2 4.881e-13 4.889e-13 -12.312 -12.311 0.001 (0) - O[18O] 1.948e-15 1.951e-15 -14.711 -14.710 0.001 (0) +H(0) 1.200e-39 + H2 5.999e-40 6.009e-40 -39.222 -39.221 0.001 (0) +O(0) 2.305e-14 + O2 1.148e-14 1.150e-14 -13.940 -13.939 0.001 (0) + O[18O] 4.581e-17 4.589e-17 -16.339 -16.338 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.108 -128.107 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.851 -124.850 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -47682,7 +47379,7 @@ O(0) 9.800e-13 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.166 -139.165 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.909 -135.908 0.001 (0) [14C](4) 5.736e-16 H[14C]O3- 4.633e-16 4.239e-16 -15.334 -15.373 -0.039 (0) [14C]O2 9.641e-17 9.657e-17 -16.016 -16.015 0.001 (0) @@ -47710,23 +47407,23 @@ O(0) 9.800e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.951e-15 - O[18O] 1.948e-15 1.951e-15 -14.711 -14.710 0.001 (0) - [18O]2 1.943e-18 1.946e-18 -17.712 -17.711 0.001 (0) +[18O](0) 4.591e-17 + O[18O] 4.581e-17 4.589e-17 -16.339 -16.338 0.001 (0) + [18O]2 4.570e-20 4.578e-20 -19.340 -19.339 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.25 -128.11 -2.86 [13C]H4 + [13C]H4(g) -121.99 -124.85 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.91 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 + [14C]H4(g) -133.05 -135.91 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -15.42 -17.71 -2.29 [18O]2 + [18O]2(g) -17.05 -19.34 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47740,14 +47437,14 @@ O(0) 9.800e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.29 -126.15 -2.86 CH4 + CH4(g) -120.03 -122.89 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.89 -40.04 -3.15 H2 + H2(g) -36.07 -39.22 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -11.05 -13.94 -2.89 O2 + O[18O](g) -13.75 -16.64 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -47811,23 +47508,23 @@ Calcite 3.61e-02 R(18O) 1.99520e-03 -4.9856 permil R(13C) 1.11453e-02 -3.1204 permil - R(14C) 9.70454e-14 8.2529 pmc + R(14C) 9.70453e-14 8.2529 pmc R(18O) H2O(l) 1.99520e-03 -4.9871 permil R(18O) OH- 1.92123e-03 -41.875 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9871 permil R(13C) CO2(aq) 1.10656e-02 -10.255 permil - R(14C) CO2(aq) 9.56603e-14 8.1352 pmc + R(14C) CO2(aq) 9.56602e-14 8.1352 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9871 permil R(13C) HCO3- 1.11618e-02 -1.644 permil R(14C) HCO3- 9.73320e-14 8.2773 pmc R(18O) CO3-2 1.99520e-03 -4.9871 permil R(13C) CO3-2 1.11458e-02 -3.0767 permil - R(14C) CO3-2 9.70529e-14 8.2536 pmc + R(14C) CO3-2 9.70528e-14 8.2536 pmc R(18O) Calcite 2.05264e-03 23.659 permil R(13C) Calcite 1.11839e-02 0.33345 permil - R(14C) Calcite 9.77180e-14 8.3101 pmc + R(14C) Calcite 9.77179e-14 8.3101 pmc --------------------------------Isotope Alphas--------------------------------- @@ -47837,12 +47534,12 @@ Calcite 3.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2686e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.6613e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7241e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6632e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -47862,14 +47559,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = 11.018 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -47884,7 +47581,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.141 -126.140 0.001 (0) + CH4 0.000e+00 0.000e+00 -122.656 -122.656 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -47913,13 +47610,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.033 -40.033 0.001 (0) -O(0) 9.677e-13 - O2 4.819e-13 4.827e-13 -12.317 -12.316 0.001 (0) - O[18O] 1.923e-15 1.926e-15 -14.716 -14.715 0.001 (0) +H(0) 1.376e-39 + H2 6.881e-40 6.892e-40 -39.162 -39.162 0.001 (0) +O(0) 1.752e-14 + O2 8.726e-15 8.741e-15 -14.059 -14.058 0.001 (0) + O[18O] 3.482e-17 3.488e-17 -16.458 -16.457 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.097 -128.096 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -124.612 -124.612 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -47939,7 +47636,7 @@ O(0) 9.677e-13 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.160 -139.159 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -135.676 -135.675 0.001 (0) [14C](4) 5.667e-16 H[14C]O3- 4.578e-16 4.188e-16 -15.339 -15.378 -0.039 (0) [14C]O2 9.526e-17 9.542e-17 -16.021 -16.020 0.001 (0) @@ -47967,23 +47664,23 @@ O(0) 9.677e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.927e-15 - O[18O] 1.923e-15 1.926e-15 -14.716 -14.715 0.001 (0) - [18O]2 1.918e-18 1.922e-18 -17.717 -17.716 0.001 (0) +[18O](0) 3.489e-17 + O[18O] 3.482e-17 3.488e-17 -16.458 -16.457 0.001 (0) + [18O]2 3.474e-20 3.480e-20 -19.459 -19.458 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 + [13C]H4(g) -121.75 -124.61 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.42 -1.50 [14C][18O]2 - [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 + [14C]H4(g) -132.81 -135.67 -2.86 [14C]H4 [14C]O2(g) -14.55 -16.02 -1.47 [14C]O2 [14C]O[18O](g) -16.93 -18.72 -1.79 [14C]O[18O] - [18O]2(g) -15.43 -17.72 -2.29 [18O]2 + [18O]2(g) -17.17 -19.46 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -47997,14 +47694,14 @@ O(0) 9.677e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.28 -126.14 -2.86 CH4 + CH4(g) -119.80 -122.66 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -36.01 -39.16 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.42 -12.32 -2.89 O2 - O[18O](g) -12.12 -15.02 -2.89 O[18O] + O2(g) -11.17 -14.06 -2.89 O2 + O[18O](g) -13.87 -16.76 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48068,23 +47765,23 @@ Calcite 3.66e-02 R(18O) 1.99520e-03 -4.9854 permil R(13C) 1.11455e-02 -3.1 permil - R(14C) 9.59011e-14 8.1556 pmc + R(14C) 9.59010e-14 8.1556 pmc R(18O) H2O(l) 1.99520e-03 -4.9869 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil R(18O) O2(aq) 1.99520e-03 -4.9869 permil R(13C) CO2(aq) 1.10658e-02 -10.234 permil - R(14C) CO2(aq) 9.45324e-14 8.0392 pmc + R(14C) CO2(aq) 9.45323e-14 8.0392 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9869 permil R(13C) HCO3- 1.11620e-02 -1.6235 permil - R(14C) HCO3- 9.61844e-14 8.1797 pmc + R(14C) HCO3- 9.61843e-14 8.1797 pmc R(18O) CO3-2 1.99520e-03 -4.9869 permil R(13C) CO3-2 1.11460e-02 -3.0563 permil - R(14C) CO3-2 9.59085e-14 8.1563 pmc + R(14C) CO3-2 9.59084e-14 8.1563 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11842e-02 0.35394 permil - R(14C) Calcite 9.65658e-14 8.2122 pmc + R(14C) Calcite 9.65657e-14 8.2122 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48094,12 +47791,12 @@ Calcite 3.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2523e-09 0 +Alpha 18O O2(aq)/H2O(l) 1 -2.2421e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.8e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7399e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 @@ -48119,14 +47816,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.451 Adjusted to redox equilibrium + pe = 10.375 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48141,7 +47838,7 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.121 -126.120 0.001 (0) + CH4 0.000e+00 0.000e+00 -117.513 -117.512 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -48170,13 +47867,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.029 -40.028 0.001 (0) -O(0) 9.460e-13 - O2 4.711e-13 4.719e-13 -12.327 -12.326 0.001 (0) - O[18O] 1.880e-15 1.883e-15 -14.726 -14.725 0.001 (0) +H(0) 2.658e-38 + H2 1.329e-38 1.331e-38 -37.876 -37.876 0.001 (0) +O(0) 4.696e-17 + O2 2.339e-17 2.343e-17 -16.631 -16.630 0.001 (0) + O[18O] 9.332e-20 9.348e-20 -19.030 -19.029 0.001 (0) [13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.077 -128.076 0.001 (0) + [13C]H4 0.000e+00 0.000e+00 -119.469 -119.468 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -48196,7 +47893,7 @@ O(0) 9.460e-13 H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.719 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) [14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.145 -139.145 0.001 (0) + [14C]H4 0.000e+00 0.000e+00 -130.537 -130.536 0.001 (0) [14C](4) 5.601e-16 H[14C]O3- 4.524e-16 4.139e-16 -15.344 -15.383 -0.039 (0) [14C]O2 9.414e-17 9.429e-17 -16.026 -16.026 0.001 (0) @@ -48207,9 +47904,9 @@ O(0) 9.460e-13 Ca[14C]O3 5.237e-19 5.246e-19 -18.281 -18.280 0.001 (0) [14C]O[18O] 3.914e-19 3.921e-19 -18.407 -18.407 0.001 (0) [14C]O3-2 2.687e-19 1.882e-19 -18.571 -18.725 -0.155 (0) - CaH[14C]O2[18O]+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037 (0) - CaH[14C][18O]O2+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037 (0) - CaH[14C]O[18O]O+ 1.906e-20 1.749e-20 -19.720 -19.757 -0.037 (0) + CaH[14C]O2[18O]+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) + CaH[14C][18O]O2+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) + CaH[14C]O[18O]O+ 1.906e-20 1.748e-20 -19.720 -19.757 -0.037 (0) Ca[14C]O2[18O] 3.135e-21 3.140e-21 -20.504 -20.503 0.001 (0) H[14C][18O]2O- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) H[14C][18O]O[18O]- 1.801e-21 1.648e-21 -20.745 -20.783 -0.039 (0) @@ -48224,23 +47921,23 @@ O(0) 9.460e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.884e-15 - O[18O] 1.880e-15 1.883e-15 -14.726 -14.725 0.001 (0) - [18O]2 1.875e-18 1.879e-18 -17.727 -17.726 0.001 (0) +[18O](0) 9.351e-20 + O[18O] 9.332e-20 9.348e-20 -19.030 -19.029 0.001 (0) + [18O]2 9.310e-23 9.325e-23 -22.031 -22.030 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.22 -128.08 -2.86 [13C]H4 + [13C]H4(g) -116.61 -119.47 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.92 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -136.28 -139.14 -2.86 [14C]H4 + [14C]H4(g) -127.68 -130.54 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -15.44 -17.73 -2.29 [18O]2 + [18O]2(g) -19.74 -22.03 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48254,14 +47951,14 @@ O(0) 9.460e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.26 -126.12 -2.86 CH4 + CH4(g) -114.65 -117.51 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -34.73 -37.88 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.43 -12.33 -2.89 O2 - O[18O](g) -12.13 -15.03 -2.89 O[18O] + O2(g) -13.74 -16.63 -2.89 O2 + O[18O](g) -16.44 -19.33 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48325,23 +48022,24 @@ Calcite 3.71e-02 R(18O) 1.99520e-03 -4.9853 permil R(13C) 1.11458e-02 -3.08 permil - R(14C) 9.47835e-14 8.0606 pmc + R(14C) 9.47834e-14 8.0606 pmc R(18O) H2O(l) 1.99520e-03 -4.9868 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9868 permil R(13C) CO2(aq) 1.10660e-02 -10.215 permil - R(14C) CO2(aq) 9.34307e-14 7.9455 pmc + R(14C) CO2(aq) 9.34306e-14 7.9455 pmc R(18O) CO2(aq) 2.07917e-03 36.887 permil R(18O) HCO3- 1.99520e-03 -4.9868 permil R(13C) HCO3- 1.11623e-02 -1.6035 permil - R(14C) HCO3- 9.50635e-14 8.0844 pmc + R(14C) HCO3- 9.50634e-14 8.0844 pmc R(18O) CO3-2 1.99520e-03 -4.9868 permil R(13C) CO3-2 1.11463e-02 -3.0363 permil - R(14C) CO3-2 9.47908e-14 8.0612 pmc + R(14C) CO3-2 9.47907e-14 8.0612 pmc + R(13C) CH4(aq) 1.10660e-02 -10.215 permil + R(14C) CH4(aq) 9.34306e-14 7.9455 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11844e-02 0.37395 permil - R(14C) Calcite 9.54404e-14 8.1165 pmc + R(14C) Calcite 9.54403e-14 8.1164 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48351,14 +48049,15 @@ Calcite 3.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2558e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7508e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7009e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.7732e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.4425e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -48376,16 +48075,16 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.451 Adjusted to redox equilibrium + pe = -1.514 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 2 + Iterations = 19 Total H = 1.110126e+02 Total O = 5.540996e+01 @@ -48397,8 +48096,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.117 -126.117 0.001 (0) +C(-4) 3.955e-23 + CH4 3.955e-23 3.961e-23 -22.403 -22.402 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -48427,13 +48126,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.086e-08 6.096e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.028 -40.027 0.001 (0) -O(0) 9.420e-13 - O2 4.691e-13 4.699e-13 -12.329 -12.328 0.001 (0) - O[18O] 1.872e-15 1.875e-15 -14.728 -14.727 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.073 -128.073 0.001 (0) +H(0) 1.592e-14 + H2 7.962e-15 7.975e-15 -14.099 -14.098 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.186 -64.185 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.585 -66.584 0.001 (0) +[13C](-4) 4.376e-25 + [13C]H4 4.376e-25 4.384e-25 -24.359 -24.358 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -48452,8 +48151,8 @@ O(0) 9.420e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.147 -139.146 0.001 (0) +[14C](-4) 3.695e-36 + [14C]H4 3.695e-36 3.701e-36 -35.432 -35.432 0.001 (0) [14C](4) 5.535e-16 H[14C]O3- 4.471e-16 4.091e-16 -15.350 -15.388 -0.039 (0) [14C]O2 9.304e-17 9.319e-17 -16.031 -16.031 0.001 (0) @@ -48481,23 +48180,23 @@ O(0) 9.420e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.876e-15 - O[18O] 1.872e-15 1.875e-15 -14.728 -14.727 0.001 (0) - [18O]2 1.867e-18 1.871e-18 -17.729 -17.728 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.585 -66.584 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.586 -69.585 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.21 -128.07 -2.86 [13C]H4 + [13C]H4(g) -21.50 -24.36 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.43 -1.50 [14C][18O]2 - [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 + [14C]H4(g) -32.57 -35.43 -2.86 [14C]H4 [14C]O2(g) -14.56 -16.03 -1.47 [14C]O2 [14C]O[18O](g) -16.94 -18.73 -1.79 [14C]O[18O] - [18O]2(g) -15.44 -17.73 -2.29 [18O]2 + [18O]2(g) -67.29 -69.59 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48511,14 +48210,14 @@ O(0) 9.420e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.26 -126.12 -2.86 CH4 + CH4(g) -19.54 -22.40 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.95 -14.10 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.44 -12.33 -2.89 O2 - O[18O](g) -12.14 -15.03 -2.89 O[18O] + O2(g) -61.29 -64.19 -2.89 O2 + O[18O](g) -63.99 -66.89 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48582,23 +48281,24 @@ Calcite 3.76e-02 R(18O) 1.99520e-03 -4.9851 permil R(13C) 1.11460e-02 -3.0605 permil - R(14C) 9.36916e-14 7.9677 pmc + R(14C) 9.36915e-14 7.9677 pmc R(18O) H2O(l) 1.99520e-03 -4.9867 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9867 permil R(13C) CO2(aq) 1.10662e-02 -10.195 permil - R(14C) CO2(aq) 9.23544e-14 7.854 pmc + R(14C) CO2(aq) 9.23543e-14 7.854 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9867 permil R(13C) HCO3- 1.11625e-02 -1.584 permil - R(14C) HCO3- 9.39684e-14 7.9913 pmc + R(14C) HCO3- 9.39683e-14 7.9913 pmc R(18O) CO3-2 1.99520e-03 -4.9867 permil R(13C) CO3-2 1.11465e-02 -3.0168 permil R(14C) CO3-2 9.36988e-14 7.9683 pmc + R(13C) CH4(aq) 1.10662e-02 -10.195 permil + R(14C) CH4(aq) 9.23543e-14 7.854 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11846e-02 0.3935 permil - R(14C) Calcite 9.43410e-14 8.023 pmc + R(14C) Calcite 9.43409e-14 8.0229 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48608,14 +48308,15 @@ Calcite 3.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2278e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.8842e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7045e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6552e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.7208e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -48633,14 +48334,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.448 Adjusted to redox equilibrium + pe = -1.969 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48654,8 +48355,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.095 -126.094 0.001 (0) +C(-4) 1.726e-19 + CH4 1.726e-19 1.729e-19 -18.763 -18.762 0.001 (0) C(4) 5.840e-03 HCO3- 4.704e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -48684,13 +48385,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.022 -40.021 0.001 (0) -O(0) 9.183e-13 - O2 4.573e-13 4.581e-13 -12.340 -12.339 0.001 (0) - O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.051 -128.050 0.001 (0) +H(0) 1.294e-13 + H2 6.472e-14 6.482e-14 -13.189 -13.188 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -66.006 -66.005 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.405 -68.404 0.001 (0) +[13C](-4) 1.910e-21 + [13C]H4 1.910e-21 1.914e-21 -20.719 -20.718 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -48709,8 +48410,8 @@ O(0) 9.183e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.130 -139.129 0.001 (0) +[14C](-4) 1.594e-32 + [14C]H4 1.594e-32 1.597e-32 -31.797 -31.797 0.001 (0) [14C](4) 5.471e-16 H[14C]O3- 4.420e-16 4.044e-16 -15.355 -15.393 -0.039 (0) [14C]O2 9.197e-17 9.212e-17 -16.036 -16.036 0.001 (0) @@ -48738,23 +48439,23 @@ O(0) 9.183e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.829e-15 - O[18O] 1.825e-15 1.828e-15 -14.739 -14.738 0.001 (0) - [18O]2 1.821e-18 1.824e-18 -17.740 -17.739 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.405 -68.404 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.406 -71.405 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 + [13C]H4(g) -17.86 -20.72 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.93 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -136.27 -139.13 -2.86 [14C]H4 + [14C]H4(g) -28.94 -31.80 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -69.11 -71.41 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -48768,14 +48469,14 @@ O(0) 9.183e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.23 -126.09 -2.86 CH4 + CH4(g) -15.90 -18.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.87 -40.02 -3.15 H2 + H2(g) -10.04 -13.19 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -63.11 -66.01 -2.89 O2 + O[18O](g) -65.81 -68.71 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -48839,23 +48540,24 @@ Calcite 3.81e-02 R(18O) 1.99520e-03 -4.985 permil R(13C) 1.11462e-02 -3.0415 permil - R(14C) 9.26246e-14 7.877 pmc + R(14C) 9.26245e-14 7.877 pmc R(18O) H2O(l) 1.99520e-03 -4.9865 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.021 permil - R(18O) O2(aq) 1.99520e-03 -4.9865 permil R(13C) CO2(aq) 1.10664e-02 -10.176 permil - R(14C) CO2(aq) 9.13027e-14 7.7646 pmc + R(14C) CO2(aq) 9.13026e-14 7.7646 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9865 permil R(13C) HCO3- 1.11627e-02 -1.565 permil - R(14C) HCO3- 9.28982e-14 7.9003 pmc + R(14C) HCO3- 9.28981e-14 7.9003 pmc R(18O) CO3-2 1.99520e-03 -4.9865 permil R(13C) CO3-2 1.11467e-02 -2.9978 permil - R(14C) CO3-2 9.26318e-14 7.8776 pmc + R(14C) CO3-2 9.26317e-14 7.8776 pmc + R(13C) CH4(aq) 1.10664e-02 -10.176 permil + R(14C) CH4(aq) 9.13026e-14 7.7646 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11848e-02 0.4126 permil - R(14C) Calcite 9.32666e-14 7.9316 pmc + R(14C) Calcite 9.32665e-14 7.9316 pmc --------------------------------Isotope Alphas--------------------------------- @@ -48865,14 +48567,15 @@ Calcite 3.81e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2958e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7794e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6611e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4211e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.2172e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -48890,14 +48593,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.448 Adjusted to redox equilibrium + pe = -1.866 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -48911,8 +48614,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.100 -126.099 0.001 (0) +C(-4) 2.623e-20 + CH4 2.623e-20 2.628e-20 -19.581 -19.580 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -48941,13 +48644,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.023 -40.022 0.001 (0) -O(0) 9.231e-13 - O2 4.597e-13 4.605e-13 -12.337 -12.337 0.001 (0) - O[18O] 1.835e-15 1.838e-15 -14.736 -14.736 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.056 -128.055 0.001 (0) +H(0) 8.081e-14 + H2 4.041e-14 4.047e-14 -13.394 -13.393 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.597 -65.596 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.996 -67.995 0.001 (0) +[13C](-4) 2.903e-22 + [13C]H4 2.903e-22 2.908e-22 -21.537 -21.536 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.803e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -48966,8 +48669,8 @@ O(0) 9.231e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.139 -139.139 0.001 (0) +[14C](-4) 2.395e-33 + [14C]H4 2.395e-33 2.399e-33 -32.621 -32.620 0.001 (0) [14C](4) 5.409e-16 H[14C]O3- 4.369e-16 3.997e-16 -15.360 -15.398 -0.039 (0) [14C]O2 9.092e-17 9.107e-17 -16.041 -16.041 0.001 (0) @@ -48995,23 +48698,23 @@ O(0) 9.231e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.838e-15 - O[18O] 1.835e-15 1.838e-15 -14.736 -14.736 0.001 (0) - [18O]2 1.830e-18 1.833e-18 -17.738 -17.737 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.996 -67.995 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.997 -70.996 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 + [13C]H4(g) -18.68 -21.54 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.44 -1.50 [14C][18O]2 - [14C]H4(g) -136.28 -139.14 -2.86 [14C]H4 + [14C]H4(g) -29.76 -32.62 -2.86 [14C]H4 [14C]O2(g) -14.57 -16.04 -1.47 [14C]O2 [14C]O[18O](g) -16.95 -18.74 -1.79 [14C]O[18O] - [18O]2(g) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -68.71 -71.00 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49025,14 +48728,14 @@ O(0) 9.231e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.24 -126.10 -2.86 CH4 + CH4(g) -16.72 -19.58 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.87 -40.02 -3.15 H2 + H2(g) -10.24 -13.39 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.44 -12.34 -2.89 O2 - O[18O](g) -12.14 -15.04 -2.89 O[18O] + O2(g) -62.70 -65.60 -2.89 O2 + O[18O](g) -65.40 -68.30 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49096,23 +48799,24 @@ Calcite 3.86e-02 R(18O) 1.99520e-03 -4.9849 permil R(13C) 1.11464e-02 -3.0229 permil - R(14C) 9.15817e-14 7.7883 pmc + R(14C) 9.15816e-14 7.7883 pmc R(18O) H2O(l) 1.99520e-03 -4.9864 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9864 permil R(13C) CO2(aq) 1.10666e-02 -10.158 permil - R(14C) CO2(aq) 9.02746e-14 7.6771 pmc + R(14C) CO2(aq) 9.02745e-14 7.6771 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9864 permil R(13C) HCO3- 1.11629e-02 -1.5463 permil - R(14C) HCO3- 9.18522e-14 7.8113 pmc + R(14C) HCO3- 9.18521e-14 7.8113 pmc R(18O) CO3-2 1.99520e-03 -4.9864 permil R(13C) CO3-2 1.11469e-02 -2.9792 permil - R(14C) CO3-2 9.15887e-14 7.7889 pmc + R(14C) CO3-2 9.15886e-14 7.7889 pmc + R(13C) CH4(aq) 1.10666e-02 -10.158 permil + R(14C) CH4(aq) 9.02745e-14 7.6771 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11850e-02 0.43128 permil - R(14C) Calcite 9.22164e-14 7.8423 pmc + R(14C) Calcite 9.22163e-14 7.8423 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49122,14 +48826,15 @@ Calcite 3.86e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2342e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.763e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5102e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.8866e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -49147,14 +48852,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.449 Adjusted to redox equilibrium + pe = -1.918 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49168,8 +48873,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.103 -126.102 0.001 (0) +C(-4) 6.802e-20 + CH4 6.802e-20 6.813e-20 -19.167 -19.167 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -49198,13 +48903,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.024 -40.023 0.001 (0) -O(0) 9.264e-13 - O2 4.614e-13 4.621e-13 -12.336 -12.335 0.001 (0) - O[18O] 1.841e-15 1.844e-15 -14.735 -14.734 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.059 -128.058 0.001 (0) +H(0) 1.025e-13 + H2 5.127e-14 5.136e-14 -13.290 -13.289 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.804 -65.803 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.203 -68.202 0.001 (0) +[13C](-4) 7.527e-22 + [13C]H4 7.527e-22 7.540e-22 -21.123 -21.123 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.250e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -49223,8 +48928,8 @@ O(0) 9.264e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.147 -139.147 0.001 (0) +[14C](-4) 6.140e-33 + [14C]H4 6.140e-33 6.150e-33 -32.212 -32.211 0.001 (0) [14C](4) 5.348e-16 H[14C]O3- 4.320e-16 3.952e-16 -15.364 -15.403 -0.039 (0) [14C]O2 8.990e-17 9.004e-17 -16.046 -16.046 0.001 (0) @@ -49252,23 +48957,23 @@ O(0) 9.264e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.845e-15 - O[18O] 1.841e-15 1.844e-15 -14.735 -14.734 0.001 (0) - [18O]2 1.837e-18 1.840e-18 -17.736 -17.735 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.203 -68.202 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.204 -71.203 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 + [13C]H4(g) -18.26 -21.12 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.94 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 + [14C]H4(g) -29.35 -32.21 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -15.44 -17.74 -2.29 [18O]2 + [18O]2(g) -68.91 -71.20 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49282,14 +48987,14 @@ O(0) 9.264e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.24 -126.10 -2.86 CH4 + CH4(g) -16.31 -19.17 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.87 -40.02 -3.15 H2 + H2(g) -10.14 -13.29 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.44 -12.34 -2.89 O2 - O[18O](g) -12.14 -15.04 -2.89 O[18O] + O2(g) -62.91 -65.80 -2.89 O2 + O[18O](g) -65.61 -68.50 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49353,23 +49058,24 @@ Calcite 3.91e-02 R(18O) 1.99520e-03 -4.9847 permil R(13C) 1.11466e-02 -3.0047 permil - R(14C) 9.05619e-14 7.7016 pmc + R(14C) 9.05618e-14 7.7016 pmc R(18O) H2O(l) 1.99520e-03 -4.9862 permil R(18O) OH- 1.92123e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9862 permil R(13C) CO2(aq) 1.10668e-02 -10.14 permil - R(14C) CO2(aq) 8.92694e-14 7.5917 pmc + R(14C) CO2(aq) 8.92693e-14 7.5917 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9862 permil R(13C) HCO3- 1.11631e-02 -1.5281 permil - R(14C) HCO3- 9.08294e-14 7.7243 pmc + R(14C) HCO3- 9.08293e-14 7.7243 pmc R(18O) CO3-2 1.99520e-03 -4.9862 permil R(13C) CO3-2 1.11471e-02 -2.961 permil - R(14C) CO3-2 9.05689e-14 7.7022 pmc + R(14C) CO3-2 9.05688e-14 7.7022 pmc + R(13C) CH4(aq) 1.10668e-02 -10.14 permil + R(14C) CH4(aq) 8.92693e-14 7.5917 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11852e-02 0.44954 permil - R(14C) Calcite 9.11896e-14 7.755 pmc + R(14C) Calcite 9.11895e-14 7.7549 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49379,14 +49085,15 @@ Calcite 3.91e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2394e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.996e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7767e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5924e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 4.885e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -49404,14 +49111,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.451 Adjusted to redox equilibrium + pe = -1.800 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49425,8 +49132,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.123 -126.122 0.001 (0) +C(-4) 7.721e-21 + CH4 7.721e-21 7.734e-21 -20.112 -20.112 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -49455,13 +49162,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.029 -40.028 0.001 (0) -O(0) 9.480e-13 - O2 4.721e-13 4.729e-13 -12.326 -12.325 0.001 (0) - O[18O] 1.884e-15 1.887e-15 -14.725 -14.724 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.079 -128.078 0.001 (0) +H(0) 5.952e-14 + H2 2.976e-14 2.981e-14 -13.526 -13.526 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.331 -65.331 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.730 -67.729 0.001 (0) +[13C](-4) 8.545e-23 + [13C]H4 8.545e-23 8.559e-23 -22.068 -22.068 0.001 (0) [13C](4) 6.509e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -49480,8 +49187,8 @@ O(0) 9.480e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.172 -139.171 0.001 (0) +[14C](-4) 6.893e-34 + [14C]H4 6.893e-34 6.904e-34 -33.162 -33.161 0.001 (0) [14C](4) 5.289e-16 H[14C]O3- 4.272e-16 3.908e-16 -15.369 -15.408 -0.039 (0) [14C]O2 8.889e-17 8.904e-17 -16.051 -16.050 0.001 (0) @@ -49509,23 +49216,23 @@ O(0) 9.480e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.888e-15 - O[18O] 1.884e-15 1.887e-15 -14.725 -14.724 0.001 (0) - [18O]2 1.879e-18 1.883e-18 -17.726 -17.725 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.730 -67.729 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.731 -70.731 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.22 -128.08 -2.86 [13C]H4 + [13C]H4(g) -19.21 -22.07 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.45 -1.50 [14C][18O]2 - [14C]H4(g) -136.31 -139.17 -2.86 [14C]H4 + [14C]H4(g) -30.30 -33.16 -2.86 [14C]H4 [14C]O2(g) -14.58 -16.05 -1.47 [14C]O2 [14C]O[18O](g) -16.96 -18.75 -1.79 [14C]O[18O] - [18O]2(g) -15.43 -17.73 -2.29 [18O]2 + [18O]2(g) -68.44 -70.73 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49539,14 +49246,14 @@ O(0) 9.480e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.26 -126.12 -2.86 CH4 + CH4(g) -17.25 -20.11 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.38 -13.53 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.43 -12.33 -2.89 O2 - O[18O](g) -12.13 -15.03 -2.89 O[18O] + O2(g) -62.44 -65.33 -2.89 O2 + O[18O](g) -65.14 -68.03 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49610,23 +49317,24 @@ Calcite 3.96e-02 R(18O) 1.99520e-03 -4.9846 permil R(13C) 1.11468e-02 -2.9869 permil - R(14C) 8.95646e-14 7.6168 pmc + R(14C) 8.95645e-14 7.6168 pmc R(18O) H2O(l) 1.99520e-03 -4.9861 permil R(18O) OH- 1.92124e-03 -41.874 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9861 permil R(13C) CO2(aq) 1.10670e-02 -10.122 permil - R(14C) CO2(aq) 8.82863e-14 7.5081 pmc + R(14C) CO2(aq) 8.82862e-14 7.5081 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9861 permil R(13C) HCO3- 1.11633e-02 -1.5103 permil - R(14C) HCO3- 8.98292e-14 7.6393 pmc + R(14C) HCO3- 8.98291e-14 7.6393 pmc R(18O) CO3-2 1.99520e-03 -4.9861 permil R(13C) CO3-2 1.11473e-02 -2.9432 permil - R(14C) CO3-2 8.95715e-14 7.6174 pmc + R(14C) CO3-2 8.95714e-14 7.6173 pmc + R(13C) CH4(aq) 1.10670e-02 -10.122 permil + R(14C) CH4(aq) 8.82862e-14 7.5081 pmc R(18O) Calcite 2.05264e-03 23.66 permil R(13C) Calcite 1.11854e-02 0.4674 permil - R(14C) Calcite 9.01854e-14 7.6696 pmc + R(14C) Calcite 9.01853e-14 7.6695 pmc --------------------------------Isotope Alphas--------------------------------- @@ -49636,14 +49344,15 @@ Calcite 3.96e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2464e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.774e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6083e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5595e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -9.2149e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.3307e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -49661,14 +49370,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.453 Adjusted to redox equilibrium + pe = -1.616 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49682,8 +49391,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.132 -126.131 0.001 (0) +C(-4) 2.587e-22 + CH4 2.587e-22 2.591e-22 -21.587 -21.587 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -49712,13 +49421,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.031 -40.031 0.001 (0) -O(0) 9.582e-13 - O2 4.772e-13 4.780e-13 -12.321 -12.321 0.001 (0) - O[18O] 1.904e-15 1.907e-15 -14.720 -14.720 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.088 -128.087 0.001 (0) +H(0) 2.547e-14 + H2 1.273e-14 1.275e-14 -13.895 -13.894 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.594 -64.593 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -66.993 -66.992 0.001 (0) +[13C](-4) 2.863e-24 + [13C]H4 2.863e-24 2.868e-24 -23.543 -23.542 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -49737,8 +49446,8 @@ O(0) 9.582e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.186 -139.186 0.001 (0) +[14C](-4) 2.284e-35 + [14C]H4 2.284e-35 2.288e-35 -34.641 -34.641 0.001 (0) [14C](4) 5.230e-16 H[14C]O3- 4.225e-16 3.865e-16 -15.374 -15.413 -0.039 (0) [14C]O2 8.792e-17 8.806e-17 -16.056 -16.055 0.001 (0) @@ -49766,23 +49475,23 @@ O(0) 9.582e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.908e-15 - O[18O] 1.904e-15 1.907e-15 -14.720 -14.720 0.001 (0) - [18O]2 1.900e-18 1.903e-18 -17.721 -17.721 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -66.993 -66.992 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -69.994 -69.993 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 + [13C]H4(g) -20.68 -23.54 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.95 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.33 -139.19 -2.86 [14C]H4 + [14C]H4(g) -31.78 -34.64 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -15.43 -17.72 -2.29 [18O]2 + [18O]2(g) -67.70 -69.99 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -49796,14 +49505,14 @@ O(0) 9.582e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.27 -126.13 -2.86 CH4 + CH4(g) -18.73 -21.59 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.74 -13.89 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.43 -12.32 -2.89 O2 - O[18O](g) -12.13 -15.02 -2.89 O[18O] + O2(g) -61.70 -64.59 -2.89 O2 + O[18O](g) -64.40 -67.29 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -49867,20 +49576,21 @@ Calcite 4.01e-02 R(18O) 1.99521e-03 -4.9844 permil R(13C) 1.11470e-02 -2.9695 permil - R(14C) 8.85891e-14 7.5338 pmc + R(14C) 8.85890e-14 7.5338 pmc R(18O) H2O(l) 1.99520e-03 -4.986 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.986 permil R(13C) CO2(aq) 1.10672e-02 -10.105 permil - R(14C) CO2(aq) 8.73247e-14 7.4263 pmc + R(14C) CO2(aq) 8.73246e-14 7.4263 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.986 permil R(13C) HCO3- 1.11635e-02 -1.4928 permil - R(14C) HCO3- 8.88507e-14 7.5561 pmc + R(14C) HCO3- 8.88506e-14 7.556 pmc R(18O) CO3-2 1.99520e-03 -4.986 permil R(13C) CO3-2 1.11475e-02 -2.9258 permil - R(14C) CO3-2 8.85959e-14 7.5344 pmc + R(14C) CO3-2 8.85958e-14 7.5344 pmc + R(13C) CH4(aq) 1.10672e-02 -10.105 permil + R(14C) CH4(aq) 8.73246e-14 7.4263 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11856e-02 0.48487 permil R(14C) Calcite 8.92030e-14 7.586 pmc @@ -49893,14 +49603,15 @@ Calcite 4.01e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2569e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 1.1102e-12 0 +Alpha 18O HCO3-/H2O(l) 1 6.6613e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6513e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.605e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 5.5511e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.3275e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -49918,14 +49629,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.448 Adjusted to redox equilibrium + pe = -1.898 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -49939,8 +49650,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.097 -126.096 0.001 (0) +C(-4) 4.709e-20 + CH4 4.709e-20 4.717e-20 -19.327 -19.326 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -49969,13 +49680,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.022 -40.022 0.001 (0) -O(0) 9.198e-13 - O2 4.581e-13 4.588e-13 -12.339 -12.338 0.001 (0) - O[18O] 1.828e-15 1.831e-15 -14.738 -14.737 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.053 -128.052 0.001 (0) +H(0) 9.354e-14 + H2 4.677e-14 4.685e-14 -13.330 -13.329 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.724 -65.723 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.123 -68.122 0.001 (0) +[13C](-4) 5.211e-22 + [13C]H4 5.211e-22 5.220e-22 -21.283 -21.282 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -49994,8 +49705,8 @@ O(0) 9.198e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.155 -139.155 0.001 (0) +[14C](-4) 4.112e-33 + [14C]H4 4.112e-33 4.119e-33 -32.386 -32.385 0.001 (0) [14C](4) 5.173e-16 H[14C]O3- 4.179e-16 3.823e-16 -15.379 -15.418 -0.039 (0) [14C]O2 8.696e-17 8.710e-17 -16.061 -16.060 0.001 (0) @@ -50023,23 +49734,23 @@ O(0) 9.198e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.832e-15 - O[18O] 1.828e-15 1.831e-15 -14.738 -14.737 0.001 (0) - [18O]2 1.824e-18 1.827e-18 -17.739 -17.738 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.123 -68.122 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.124 -71.123 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 + [13C]H4(g) -18.42 -21.28 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 + [14C]H4(g) -29.53 -32.39 -2.86 [14C]H4 [14C]O2(g) -14.59 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.97 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -68.83 -71.12 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50053,14 +49764,14 @@ O(0) 9.198e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.24 -126.10 -2.86 CH4 + CH4(g) -16.47 -19.33 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.87 -40.02 -3.15 H2 + H2(g) -10.18 -13.33 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -62.83 -65.72 -2.89 O2 + O[18O](g) -65.53 -68.42 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50124,23 +49835,24 @@ Calcite 4.06e-02 R(18O) 1.99521e-03 -4.9843 permil R(13C) 1.11472e-02 -2.9524 permil - R(14C) 8.76345e-14 7.4526 pmc + R(14C) 8.76344e-14 7.4526 pmc R(18O) H2O(l) 1.99520e-03 -4.9858 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9858 permil R(13C) CO2(aq) 1.10674e-02 -10.088 permil - R(14C) CO2(aq) 8.63838e-14 7.3463 pmc + R(14C) CO2(aq) 8.63837e-14 7.3463 pmc R(18O) CO2(aq) 2.07917e-03 36.888 permil R(18O) HCO3- 1.99520e-03 -4.9858 permil R(13C) HCO3- 1.11637e-02 -1.4758 permil - R(14C) HCO3- 8.78934e-14 7.4746 pmc + R(14C) HCO3- 8.78933e-14 7.4746 pmc R(18O) CO3-2 1.99520e-03 -4.9858 permil R(13C) CO3-2 1.11477e-02 -2.9087 permil - R(14C) CO3-2 8.76413e-14 7.4532 pmc + R(14C) CO3-2 8.76412e-14 7.4532 pmc + R(13C) CH4(aq) 1.10674e-02 -10.088 permil + R(14C) CH4(aq) 8.63837e-14 7.3463 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11858e-02 0.50196 permil - R(14C) Calcite 8.82419e-14 7.5043 pmc + R(14C) Calcite 8.82418e-14 7.5043 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50150,14 +49862,15 @@ Calcite 4.06e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2373e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6954e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.715e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.7534e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -50175,14 +49888,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.449 Adjusted to redox equilibrium + pe = -1.895 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50196,8 +49909,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.101 -126.100 0.001 (0) +C(-4) 4.453e-20 + CH4 4.453e-20 4.460e-20 -19.351 -19.351 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -50226,13 +49939,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.023 -40.023 0.001 (0) -O(0) 9.243e-13 - O2 4.603e-13 4.611e-13 -12.337 -12.336 0.001 (0) - O[18O] 1.837e-15 1.840e-15 -14.736 -14.735 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.057 -128.056 0.001 (0) +H(0) 9.224e-14 + H2 4.612e-14 4.620e-14 -13.336 -13.335 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.712 -65.711 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.111 -68.110 0.001 (0) +[13C](-4) 4.928e-22 + [13C]H4 4.928e-22 4.936e-22 -21.307 -21.307 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50251,8 +49964,8 @@ O(0) 9.243e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.164 -139.164 0.001 (0) +[14C](-4) 3.847e-33 + [14C]H4 3.847e-33 3.853e-33 -32.415 -32.414 0.001 (0) [14C](4) 5.118e-16 H[14C]O3- 4.134e-16 3.782e-16 -15.384 -15.422 -0.039 (0) [14C]O2 8.602e-17 8.616e-17 -16.065 -16.065 0.001 (0) @@ -50280,23 +49993,23 @@ O(0) 9.243e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.841e-15 - O[18O] 1.837e-15 1.840e-15 -14.736 -14.735 0.001 (0) - [18O]2 1.833e-18 1.836e-18 -17.737 -17.736 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.111 -68.110 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.112 -71.111 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 + [13C]H4(g) -18.45 -21.31 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.96 -21.46 -1.50 [14C][18O]2 - [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 + [14C]H4(g) -29.55 -32.41 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.06 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.76 -1.79 [14C]O[18O] - [18O]2(g) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -68.82 -71.11 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50310,14 +50023,14 @@ O(0) 9.243e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.24 -126.10 -2.86 CH4 + CH4(g) -16.49 -19.35 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.87 -40.02 -3.15 H2 + H2(g) -10.19 -13.34 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.44 -12.34 -2.89 O2 - O[18O](g) -12.14 -15.04 -2.89 O[18O] + O2(g) -62.82 -65.71 -2.89 O2 + O[18O](g) -65.52 -68.41 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50385,19 +50098,20 @@ Calcite 4.11e-02 R(18O) H2O(l) 1.99520e-03 -4.9857 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9857 permil R(13C) CO2(aq) 1.10676e-02 -10.071 permil - R(14C) CO2(aq) 8.54629e-14 7.2679 pmc + R(14C) CO2(aq) 8.54628e-14 7.2679 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9857 permil R(13C) HCO3- 1.11639e-02 -1.4591 permil - R(14C) HCO3- 8.69564e-14 7.395 pmc + R(14C) HCO3- 8.69563e-14 7.395 pmc R(18O) CO3-2 1.99520e-03 -4.9857 permil R(13C) CO3-2 1.11479e-02 -2.8921 permil - R(14C) CO3-2 8.67070e-14 7.3738 pmc + R(14C) CO3-2 8.67069e-14 7.3737 pmc + R(13C) CH4(aq) 1.10676e-02 -10.071 permil + R(14C) CH4(aq) 8.54628e-14 7.2679 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11860e-02 0.51869 permil - R(14C) Calcite 8.73012e-14 7.4243 pmc + R(14C) Calcite 8.73011e-14 7.4243 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50407,14 +50121,15 @@ Calcite 4.11e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2545e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 0 0 +Alpha 18O HCO3-/H2O(l) 1 -7.9936e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.5259e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6798e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -8.1046e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.7748e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -50432,14 +50147,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.447 Adjusted to redox equilibrium + pe = -1.879 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50453,8 +50168,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.091 -126.090 0.001 (0) +C(-4) 3.322e-20 + CH4 3.322e-20 3.327e-20 -19.479 -19.478 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -50483,13 +50198,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.021 -40.020 0.001 (0) -O(0) 9.134e-13 - O2 4.549e-13 4.556e-13 -12.342 -12.341 0.001 (0) - O[18O] 1.815e-15 1.818e-15 -14.741 -14.740 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.046 -128.046 0.001 (0) +H(0) 8.572e-14 + H2 4.286e-14 4.293e-14 -13.368 -13.367 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.648 -65.647 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.047 -68.046 0.001 (0) +[13C](-4) 3.676e-22 + [13C]H4 3.676e-22 3.682e-22 -21.435 -21.434 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50508,8 +50223,8 @@ O(0) 9.134e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.159 -139.158 0.001 (0) +[14C](-4) 2.839e-33 + [14C]H4 2.839e-33 2.843e-33 -32.547 -32.546 0.001 (0) [14C](4) 5.063e-16 H[14C]O3- 4.090e-16 3.742e-16 -15.388 -15.427 -0.039 (0) [14C]O2 8.510e-17 8.524e-17 -16.070 -16.069 0.001 (0) @@ -50519,7 +50234,7 @@ O(0) 9.134e-13 H[14C]O2[18O]- 8.160e-19 7.466e-19 -18.088 -18.127 -0.039 (0) Ca[14C]O3 4.735e-19 4.742e-19 -18.325 -18.324 0.001 (0) [14C]O[18O] 3.539e-19 3.545e-19 -18.451 -18.450 0.001 (0) - [14C]O3-2 2.429e-19 1.702e-19 -18.615 -18.769 -0.155 (0) + [14C]O3-2 2.429e-19 1.701e-19 -18.615 -18.769 -0.155 (0) CaH[14C]O2[18O]+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) CaH[14C][18O]O2+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) CaH[14C]O[18O]O+ 1.723e-20 1.581e-20 -19.764 -19.801 -0.037 (0) @@ -50537,23 +50252,23 @@ O(0) 9.134e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.819e-15 - O[18O] 1.815e-15 1.818e-15 -14.741 -14.740 0.001 (0) - [18O]2 1.811e-18 1.814e-18 -17.742 -17.741 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.047 -68.046 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.048 -71.047 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 + [13C]H4(g) -18.57 -21.43 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 + [14C]H4(g) -29.69 -32.55 -2.86 [14C]H4 [14C]O2(g) -14.60 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.98 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -68.76 -71.05 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50567,14 +50282,14 @@ O(0) 9.134e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.23 -126.09 -2.86 CH4 + CH4(g) -16.62 -19.48 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.87 -40.02 -3.15 H2 + H2(g) -10.22 -13.37 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -62.75 -65.65 -2.89 O2 + O[18O](g) -65.45 -68.35 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50638,23 +50353,24 @@ Calcite 4.16e-02 R(18O) 1.99521e-03 -4.984 permil R(13C) 1.11476e-02 -2.9195 permil - R(14C) 8.57859e-14 7.2954 pmc + R(14C) 8.57858e-14 7.2954 pmc R(18O) H2O(l) 1.99520e-03 -4.9856 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.022 permil - R(18O) O2(aq) 1.99520e-03 -4.9856 permil R(13C) CO2(aq) 1.10678e-02 -10.055 permil - R(14C) CO2(aq) 8.45615e-14 7.1913 pmc + R(14C) CO2(aq) 8.45614e-14 7.1913 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9856 permil R(13C) HCO3- 1.11641e-02 -1.4427 permil R(14C) HCO3- 8.60392e-14 7.317 pmc R(18O) CO3-2 1.99520e-03 -4.9856 permil R(13C) CO3-2 1.11480e-02 -2.8758 permil - R(14C) CO3-2 8.57925e-14 7.296 pmc + R(14C) CO3-2 8.57924e-14 7.296 pmc + R(13C) CH4(aq) 1.10678e-02 -10.055 permil + R(14C) CH4(aq) 8.45614e-14 7.1913 pmc R(18O) Calcite 2.05264e-03 23.661 permil R(13C) Calcite 1.11862e-02 0.53506 permil - R(14C) Calcite 8.63804e-14 7.346 pmc + R(14C) Calcite 8.63803e-14 7.346 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50664,14 +50380,15 @@ Calcite 4.16e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2432e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.2204e-13 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6761e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6934e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -6.9944e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -50689,14 +50406,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.447 Adjusted to redox equilibrium + pe = -1.833 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50710,8 +50427,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.092 -126.091 0.001 (0) +C(-4) 1.415e-20 + CH4 1.415e-20 1.417e-20 -19.849 -19.849 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -50740,13 +50457,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.087e-08 6.097e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.021 -40.020 0.001 (0) -O(0) 9.146e-13 - O2 4.555e-13 4.562e-13 -12.342 -12.341 0.001 (0) - O[18O] 1.817e-15 1.820e-15 -14.741 -14.740 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.048 -128.047 0.001 (0) +H(0) 6.925e-14 + H2 3.462e-14 3.468e-14 -13.461 -13.460 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.463 -65.462 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.862 -67.861 0.001 (0) +[13C](-4) 1.566e-22 + [13C]H4 1.566e-22 1.568e-22 -21.805 -21.805 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -50765,8 +50482,8 @@ O(0) 9.146e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.164 -139.164 0.001 (0) +[14C](-4) 1.196e-33 + [14C]H4 1.196e-33 1.198e-33 -32.922 -32.921 0.001 (0) [14C](4) 5.010e-16 H[14C]O3- 4.047e-16 3.702e-16 -15.393 -15.432 -0.039 (0) [14C]O2 8.421e-17 8.434e-17 -16.075 -16.074 0.001 (0) @@ -50794,23 +50511,23 @@ O(0) 9.146e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.821e-15 - O[18O] 1.817e-15 1.820e-15 -14.741 -14.740 0.001 (0) - [18O]2 1.813e-18 1.816e-18 -17.742 -17.741 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.862 -67.861 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.863 -70.862 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.19 -128.05 -2.86 [13C]H4 + [13C]H4(g) -18.94 -21.80 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.47 -1.50 [14C][18O]2 - [14C]H4(g) -136.30 -139.16 -2.86 [14C]H4 + [14C]H4(g) -30.06 -32.92 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.07 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.77 -1.79 [14C]O[18O] - [18O]2(g) -15.45 -17.74 -2.29 [18O]2 + [18O]2(g) -68.57 -70.86 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -50824,14 +50541,14 @@ O(0) 9.146e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.23 -126.09 -2.86 CH4 + CH4(g) -16.99 -19.85 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.87 -40.02 -3.15 H2 + H2(g) -10.31 -13.46 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.45 -12.34 -2.89 O2 - O[18O](g) -12.15 -15.04 -2.89 O[18O] + O2(g) -62.57 -65.46 -2.89 O2 + O[18O](g) -65.27 -68.16 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -50895,23 +50612,24 @@ Calcite 4.21e-02 R(18O) 1.99521e-03 -4.9839 permil R(13C) 1.11477e-02 -2.9035 permil - R(14C) 8.48905e-14 7.2193 pmc + R(14C) 8.48904e-14 7.2193 pmc R(18O) H2O(l) 1.99520e-03 -4.9854 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9854 permil R(13C) CO2(aq) 1.10680e-02 -10.039 permil - R(14C) CO2(aq) 8.36789e-14 7.1162 pmc + R(14C) CO2(aq) 8.36788e-14 7.1162 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9854 permil R(13C) HCO3- 1.11642e-02 -1.4267 permil - R(14C) HCO3- 8.51412e-14 7.2406 pmc + R(14C) HCO3- 8.51411e-14 7.2406 pmc R(18O) CO3-2 1.99520e-03 -4.9854 permil R(13C) CO3-2 1.11482e-02 -2.8598 permil - R(14C) CO3-2 8.48970e-14 7.2198 pmc + R(14C) CO3-2 8.48969e-14 7.2198 pmc + R(13C) CH4(aq) 1.10680e-02 -10.039 permil + R(14C) CH4(aq) 8.36788e-14 7.1162 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11864e-02 0.5511 permil - R(14C) Calcite 8.54788e-14 7.2693 pmc + R(14C) Calcite 8.54787e-14 7.2693 pmc --------------------------------Isotope Alphas--------------------------------- @@ -50921,14 +50639,15 @@ Calcite 4.21e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2689e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.4425e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.4417e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6604e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7483e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 9.3259e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -2.6645e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -50946,14 +50665,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.446 Adjusted to redox equilibrium + pe = -1.948 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -50967,8 +50686,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.076 -126.075 0.001 (0) +C(-4) 1.181e-19 + CH4 1.181e-19 1.183e-19 -18.928 -18.927 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -50997,13 +50716,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.017 -40.017 0.001 (0) -O(0) 8.982e-13 - O2 4.473e-13 4.480e-13 -12.349 -12.349 0.001 (0) - O[18O] 1.785e-15 1.788e-15 -14.748 -14.748 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.032 -128.031 0.001 (0) +H(0) 1.177e-13 + H2 5.886e-14 5.895e-14 -13.230 -13.229 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.923 -65.923 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.322 -68.322 0.001 (0) +[13C](-4) 1.307e-21 + [13C]H4 1.307e-21 1.309e-21 -20.884 -20.883 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51022,8 +50741,8 @@ O(0) 8.982e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.153 -139.153 0.001 (0) +[14C](-4) 9.882e-33 + [14C]H4 9.882e-33 9.898e-33 -32.005 -32.004 0.001 (0) [14C](4) 4.957e-16 H[14C]O3- 4.005e-16 3.664e-16 -15.397 -15.436 -0.039 (0) [14C]O2 8.333e-17 8.346e-17 -16.079 -16.078 0.001 (0) @@ -51051,23 +50770,23 @@ O(0) 8.982e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.788e-15 - O[18O] 1.785e-15 1.788e-15 -14.748 -14.748 0.001 (0) - [18O]2 1.781e-18 1.784e-18 -17.749 -17.749 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.322 -68.322 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.324 -71.323 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.17 -128.03 -2.86 [13C]H4 + [13C]H4(g) -18.02 -20.88 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.97 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -136.29 -139.15 -2.86 [14C]H4 + [14C]H4(g) -29.14 -32.00 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -16.99 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -15.46 -17.75 -2.29 [18O]2 + [18O]2(g) -69.03 -71.32 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51081,14 +50800,14 @@ O(0) 8.982e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.22 -126.08 -2.86 CH4 + CH4(g) -16.07 -18.93 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.87 -40.02 -3.15 H2 + H2(g) -10.08 -13.23 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.46 -12.35 -2.89 O2 - O[18O](g) -12.16 -15.05 -2.89 O[18O] + O2(g) -63.03 -65.92 -2.89 O2 + O[18O](g) -65.73 -68.62 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51152,20 +50871,21 @@ Calcite 4.26e-02 R(18O) 1.99521e-03 -4.9838 permil R(13C) 1.11479e-02 -2.8878 permil - R(14C) 8.40136e-14 7.1447 pmc + R(14C) 8.40135e-14 7.1447 pmc R(18O) H2O(l) 1.99520e-03 -4.9853 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9853 permil R(13C) CO2(aq) 1.10681e-02 -10.024 permil - R(14C) CO2(aq) 8.28145e-14 7.0427 pmc + R(14C) CO2(aq) 8.28144e-14 7.0427 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9853 permil R(13C) HCO3- 1.11644e-02 -1.4111 permil - R(14C) HCO3- 8.42617e-14 7.1658 pmc + R(14C) HCO3- 8.42616e-14 7.1658 pmc R(18O) CO3-2 1.99520e-03 -4.9853 permil R(13C) CO3-2 1.11484e-02 -2.8441 permil - R(14C) CO3-2 8.40201e-14 7.1452 pmc + R(14C) CO3-2 8.40200e-14 7.1452 pmc + R(13C) CH4(aq) 1.10681e-02 -10.024 permil + R(14C) CH4(aq) 8.28144e-14 7.0427 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11865e-02 0.5668 permil R(14C) Calcite 8.45958e-14 7.1942 pmc @@ -51178,14 +50898,15 @@ Calcite 4.26e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2684e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -7.4385e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.61e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5613e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -4.4409e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 4.2188e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -51203,14 +50924,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.449 Adjusted to redox equilibrium + pe = -1.844 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51224,8 +50945,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.103 -126.103 0.001 (0) +C(-4) 1.744e-20 + CH4 1.744e-20 1.747e-20 -19.759 -19.758 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -51254,13 +50975,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.024 -40.023 0.001 (0) -O(0) 9.269e-13 - O2 4.616e-13 4.624e-13 -12.336 -12.335 0.001 (0) - O[18O] 1.842e-15 1.845e-15 -14.735 -14.734 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.059 -128.059 0.001 (0) +H(0) 7.297e-14 + H2 3.648e-14 3.654e-14 -13.438 -13.437 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.508 -65.507 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.907 -67.906 0.001 (0) +[13C](-4) 1.930e-22 + [13C]H4 1.930e-22 1.933e-22 -21.714 -21.714 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51279,8 +51000,8 @@ O(0) 9.269e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.185 -139.185 0.001 (0) +[14C](-4) 1.444e-33 + [14C]H4 1.444e-33 1.446e-33 -32.840 -32.840 0.001 (0) [14C](4) 4.906e-16 H[14C]O3- 3.963e-16 3.626e-16 -15.402 -15.441 -0.039 (0) [14C]O2 8.247e-17 8.260e-17 -16.084 -16.083 0.001 (0) @@ -51308,23 +51029,23 @@ O(0) 9.269e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.846e-15 - O[18O] 1.842e-15 1.845e-15 -14.735 -14.734 0.001 (0) - [18O]2 1.838e-18 1.841e-18 -17.736 -17.735 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.907 -67.906 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.908 -70.907 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.20 -128.06 -2.86 [13C]H4 + [13C]H4(g) -18.85 -21.71 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.48 -1.50 [14C][18O]2 - [14C]H4(g) -136.32 -139.18 -2.86 [14C]H4 + [14C]H4(g) -29.98 -32.84 -2.86 [14C]H4 [14C]O2(g) -14.61 -16.08 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.78 -1.79 [14C]O[18O] - [18O]2(g) -15.44 -17.74 -2.29 [18O]2 + [18O]2(g) -68.62 -70.91 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51338,14 +51059,14 @@ O(0) 9.269e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.24 -126.10 -2.86 CH4 + CH4(g) -16.90 -19.76 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.87 -40.02 -3.15 H2 + H2(g) -10.29 -13.44 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.44 -12.33 -2.89 O2 - O[18O](g) -12.14 -15.04 -2.89 O[18O] + O2(g) -62.62 -65.51 -2.89 O2 + O[18O](g) -65.32 -68.21 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51409,20 +51130,21 @@ Calcite 4.31e-02 R(18O) 1.99521e-03 -4.9836 permil R(13C) 1.11481e-02 -2.8725 permil - R(14C) 8.31546e-14 7.0716 pmc + R(14C) 8.31545e-14 7.0716 pmc R(18O) H2O(l) 1.99520e-03 -4.9851 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9851 permil R(13C) CO2(aq) 1.10683e-02 -10.009 permil - R(14C) CO2(aq) 8.19678e-14 6.9707 pmc + R(14C) CO2(aq) 8.19677e-14 6.9707 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.9851 permil R(13C) HCO3- 1.11646e-02 -1.3957 permil R(14C) HCO3- 8.34002e-14 7.0925 pmc R(18O) CO3-2 1.99520e-03 -4.9851 permil R(13C) CO3-2 1.11486e-02 -2.8288 permil - R(14C) CO3-2 8.31610e-14 7.0722 pmc + R(14C) CO3-2 8.31609e-14 7.0722 pmc + R(13C) CH4(aq) 1.10683e-02 -10.009 permil + R(14C) CH4(aq) 8.19677e-14 6.9707 pmc R(18O) Calcite 2.05265e-03 23.661 permil R(13C) Calcite 1.11867e-02 0.58218 permil R(14C) Calcite 8.37309e-14 7.1207 pmc @@ -51435,14 +51157,15 @@ Calcite 4.31e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2721e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.2204e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6482e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6693e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.4433e-11 0 +Alpha 14C CH4(aq)/CO2(aq) 1 8.2157e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -51460,14 +51183,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = -1.183 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.398e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51481,8 +51204,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.144 -126.144 0.001 (0) +C(-4) 8.914e-26 + CH4 8.914e-26 8.929e-26 -25.050 -25.049 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -51511,13 +51234,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.034 -40.034 0.001 (0) -O(0) 9.718e-13 - O2 4.840e-13 4.848e-13 -12.315 -12.314 0.001 (0) - O[18O] 1.931e-15 1.934e-15 -14.714 -14.713 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.100 -128.100 0.001 (0) +H(0) 3.470e-15 + H2 1.735e-15 1.738e-15 -14.761 -14.760 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -62.862 -62.862 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.261 -65.261 0.001 (0) +[13C](-4) 9.866e-28 + [13C]H4 9.866e-28 9.883e-28 -27.006 -27.005 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51536,8 +51259,8 @@ O(0) 9.718e-13 H[13C][18O]2O- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.912e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.309e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.231 -139.230 0.001 (0) +[14C](-4) 7.307e-39 + [14C]H4 7.307e-39 7.319e-39 -38.136 -38.136 0.001 (0) [14C](4) 4.856e-16 H[14C]O3- 3.923e-16 3.589e-16 -15.406 -15.445 -0.039 (0) [14C]O2 8.162e-17 8.176e-17 -16.088 -16.087 0.001 (0) @@ -51565,23 +51288,23 @@ O(0) 9.718e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.935e-15 - O[18O] 1.931e-15 1.934e-15 -14.714 -14.713 0.001 (0) - [18O]2 1.927e-18 1.930e-18 -17.715 -17.714 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -65.261 -65.261 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -68.262 -68.262 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 + [13C]H4(g) -24.15 -27.01 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.98 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -136.37 -139.23 -2.86 [14C]H4 + [14C]H4(g) -35.28 -38.14 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -15.42 -17.71 -2.29 [18O]2 + [18O]2(g) -65.97 -68.26 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51595,14 +51318,14 @@ O(0) 9.718e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.28 -126.14 -2.86 CH4 + CH4(g) -22.19 -25.05 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -11.61 -14.76 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -59.97 -62.86 -2.89 O2 + O[18O](g) -62.67 -65.56 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51658,7 +51381,7 @@ Calcite 4.36e-02 Ca[14C]O3(s) 3.55e-15 4.87e-18 8.15e-14 Ca[14C]O2[18O](s) 2.18e-17 3.00e-20 5.02e-16 Ca[14C]O[18O]2(s) 4.49e-20 6.16e-23 1.03e-18 - Ca[14C][18O]3(s) 3.07e-23 4.21e-26 7.05e-22 + Ca[14C][18O]3(s) 3.07e-23 4.22e-26 7.05e-22 --------------------------------Isotope Ratios--------------------------------- @@ -51670,16 +51393,17 @@ Calcite 4.36e-02 R(18O) H2O(l) 1.99520e-03 -4.985 permil R(18O) OH- 1.92124e-03 -41.873 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.985 permil R(13C) CO2(aq) 1.10685e-02 -9.9936 permil R(14C) CO2(aq) 8.11382e-14 6.9002 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil R(18O) HCO3- 1.99520e-03 -4.985 permil R(13C) HCO3- 1.11648e-02 -1.3807 permil - R(14C) HCO3- 8.25562e-14 7.0208 pmc + R(14C) HCO3- 8.25561e-14 7.0208 pmc R(18O) CO3-2 1.99520e-03 -4.985 permil R(13C) CO3-2 1.11487e-02 -2.8138 permil R(14C) CO3-2 8.23194e-14 7.0006 pmc + R(13C) CH4(aq) 1.10685e-02 -9.9936 permil + R(14C) CH4(aq) 8.11382e-14 6.9002 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11869e-02 0.59725 permil R(14C) Calcite 8.28835e-14 7.0486 pmc @@ -51692,14 +51416,15 @@ Calcite 4.36e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2206e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -4.3299e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6365e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6122e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 8.8818e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.1086e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -51717,14 +51442,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = -1.715 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51738,8 +51463,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.147 -126.146 0.001 (0) +C(-4) 1.619e-21 + CH4 1.619e-21 1.621e-21 -20.791 -20.790 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -51768,13 +51493,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) -O(0) 9.745e-13 - O2 4.853e-13 4.861e-13 -12.314 -12.313 0.001 (0) - O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.103 -128.102 0.001 (0) +H(0) 4.028e-14 + H2 2.014e-14 2.017e-14 -13.696 -13.695 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.992 -64.991 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.391 -67.390 0.001 (0) +[13C](-4) 1.792e-23 + [13C]H4 1.792e-23 1.795e-23 -22.747 -22.746 0.001 (0) [13C](4) 6.510e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -51793,8 +51518,8 @@ O(0) 9.745e-13 H[13C][18O]2O- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.090e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.238 -139.237 0.001 (0) +[14C](-4) 1.313e-34 + [14C]H4 1.313e-34 1.316e-34 -33.882 -33.881 0.001 (0) [14C](4) 4.807e-16 H[14C]O3- 3.883e-16 3.552e-16 -15.411 -15.449 -0.039 (0) [14C]O2 8.080e-17 8.093e-17 -16.093 -16.092 0.001 (0) @@ -51822,23 +51547,23 @@ O(0) 9.745e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.940e-15 - O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) - [18O]2 1.932e-18 1.935e-18 -17.714 -17.713 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.391 -67.390 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.392 -70.391 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 + [13C]H4(g) -19.89 -22.75 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.49 -1.50 [14C][18O]2 - [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 + [14C]H4(g) -31.02 -33.88 -2.86 [14C]H4 [14C]O2(g) -14.62 -16.09 -1.47 [14C]O2 [14C]O[18O](g) -17.00 -18.79 -1.79 [14C]O[18O] - [18O]2(g) -15.42 -17.71 -2.29 [18O]2 + [18O]2(g) -68.10 -70.39 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -51852,14 +51577,14 @@ O(0) 9.745e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.29 -126.15 -2.86 CH4 + CH4(g) -17.93 -20.79 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.55 -13.70 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -62.10 -64.99 -2.89 O2 + O[18O](g) -64.80 -67.69 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -51927,7 +51652,6 @@ Calcite 4.41e-02 R(18O) H2O(l) 1.99520e-03 -4.9849 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9849 permil R(13C) CO2(aq) 1.10686e-02 -9.979 permil R(14C) CO2(aq) 8.03253e-14 6.831 pmc R(18O) CO2(aq) 2.07917e-03 36.889 permil @@ -51937,6 +51661,8 @@ Calcite 4.41e-02 R(18O) CO3-2 1.99520e-03 -4.9849 permil R(13C) CO3-2 1.11489e-02 -2.7991 permil R(14C) CO3-2 8.14946e-14 6.9305 pmc + R(13C) CH4(aq) 1.10686e-02 -9.979 permil + R(14C) CH4(aq) 8.03253e-14 6.831 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11870e-02 0.61202 permil R(14C) Calcite 8.20531e-14 6.978 pmc @@ -51949,14 +51675,15 @@ Calcite 4.41e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2405e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.5503e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.9984e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.771e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6076e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.1102e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 7.1054e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -51974,14 +51701,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = -1.756 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -51995,8 +51722,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.143 -126.142 0.001 (0) +C(-4) 3.430e-21 + CH4 3.430e-21 3.436e-21 -20.465 -20.464 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -52025,13 +51752,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.034 -40.033 0.001 (0) -O(0) 9.700e-13 - O2 4.831e-13 4.839e-13 -12.316 -12.315 0.001 (0) - O[18O] 1.928e-15 1.931e-15 -14.715 -14.714 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.099 -128.098 0.001 (0) +H(0) 4.859e-14 + H2 2.430e-14 2.434e-14 -13.614 -13.614 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.155 -65.154 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.554 -67.553 0.001 (0) +[13C](-4) 3.797e-23 + [13C]H4 3.797e-23 3.803e-23 -22.421 -22.420 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52050,8 +51777,8 @@ O(0) 9.700e-13 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.238 -139.237 0.001 (0) +[14C](-4) 2.755e-34 + [14C]H4 2.755e-34 2.760e-34 -33.560 -33.559 0.001 (0) [14C](4) 4.759e-16 H[14C]O3- 3.844e-16 3.517e-16 -15.415 -15.454 -0.039 (0) [14C]O2 7.999e-17 8.012e-17 -16.097 -16.096 0.001 (0) @@ -52079,23 +51806,23 @@ O(0) 9.700e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.931e-15 - O[18O] 1.928e-15 1.931e-15 -14.715 -14.714 0.001 (0) - [18O]2 1.923e-18 1.926e-18 -17.716 -17.715 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.554 -67.553 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.555 -70.554 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 + [13C]H4(g) -19.56 -22.42 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -19.99 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 + [14C]H4(g) -30.70 -33.56 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -15.43 -17.72 -2.29 [18O]2 + [18O]2(g) -68.26 -70.55 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52109,14 +51836,14 @@ O(0) 9.700e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.28 -126.14 -2.86 CH4 + CH4(g) -17.60 -20.46 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.46 -13.61 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.42 -12.32 -2.89 O2 - O[18O](g) -12.12 -15.02 -2.89 O[18O] + O2(g) -62.26 -65.15 -2.89 O2 + O[18O](g) -64.96 -67.85 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52184,7 +51911,6 @@ Calcite 4.46e-02 R(18O) H2O(l) 1.99520e-03 -4.9847 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9847 permil R(13C) CO2(aq) 1.10688e-02 -9.9647 permil R(14C) CO2(aq) 7.95285e-14 6.7633 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil @@ -52194,9 +51920,11 @@ Calcite 4.46e-02 R(18O) CO3-2 1.99520e-03 -4.9847 permil R(13C) CO3-2 1.11491e-02 -2.7846 permil R(14C) CO3-2 8.06862e-14 6.8617 pmc + R(13C) CH4(aq) 1.10688e-02 -9.9647 permil + R(14C) CH4(aq) 7.95285e-14 6.7633 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11872e-02 0.6265 permil - R(14C) Calcite 8.12391e-14 6.9088 pmc + R(14C) Calcite 8.12391e-14 6.9087 pmc --------------------------------Isotope Alphas--------------------------------- @@ -52206,14 +51934,15 @@ Calcite 4.46e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2682e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -2.7756e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -3.6637e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.56e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.67e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -3.7748e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -52231,14 +51960,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.453 Adjusted to redox equilibrium + pe = -1.849 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52252,8 +51981,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.138 -126.137 0.001 (0) +C(-4) 1.906e-20 + CH4 1.906e-20 1.909e-20 -19.720 -19.719 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -52282,13 +52011,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.033 -40.032 0.001 (0) -O(0) 9.643e-13 - O2 4.802e-13 4.810e-13 -12.319 -12.318 0.001 (0) - O[18O] 1.916e-15 1.919e-15 -14.718 -14.717 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.094 -128.093 0.001 (0) +H(0) 7.461e-14 + H2 3.731e-14 3.737e-14 -13.428 -13.428 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.527 -65.527 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.926 -67.926 0.001 (0) +[13C](-4) 2.110e-22 + [13C]H4 2.110e-22 2.113e-22 -21.676 -21.675 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.251e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52307,8 +52036,8 @@ O(0) 9.643e-13 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.237 -139.236 0.001 (0) +[14C](-4) 1.516e-33 + [14C]H4 1.516e-33 1.519e-33 -32.819 -32.819 0.001 (0) [14C](4) 4.712e-16 H[14C]O3- 3.806e-16 3.482e-16 -15.420 -15.458 -0.039 (0) [14C]O2 7.919e-17 7.932e-17 -16.101 -16.101 0.001 (0) @@ -52336,23 +52065,23 @@ O(0) 9.643e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.920e-15 - O[18O] 1.916e-15 1.919e-15 -14.718 -14.717 0.001 (0) - [18O]2 1.912e-18 1.915e-18 -17.719 -17.718 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.926 -67.926 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.927 -70.927 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 + [13C]H4(g) -18.81 -21.67 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 + [14C]H4(g) -29.96 -32.82 -2.86 [14C]H4 [14C]O2(g) -14.63 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.01 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -15.43 -17.72 -2.29 [18O]2 + [18O]2(g) -68.64 -70.93 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52366,14 +52095,14 @@ O(0) 9.643e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.28 -126.14 -2.86 CH4 + CH4(g) -16.86 -19.72 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.28 -13.43 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.43 -12.32 -2.89 O2 - O[18O](g) -12.13 -15.02 -2.89 O[18O] + O2(g) -62.63 -65.53 -2.89 O2 + O[18O](g) -65.33 -68.23 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52441,7 +52170,6 @@ Calcite 4.51e-02 R(18O) H2O(l) 1.99520e-03 -4.9846 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.023 permil - R(18O) O2(aq) 1.99520e-03 -4.9846 permil R(13C) CO2(aq) 1.10690e-02 -9.9506 permil R(14C) CO2(aq) 7.87473e-14 6.6968 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil @@ -52451,6 +52179,8 @@ Calcite 4.51e-02 R(18O) CO3-2 1.99520e-03 -4.9846 permil R(13C) CO3-2 1.11492e-02 -2.7705 permil R(14C) CO3-2 7.98937e-14 6.7943 pmc + R(13C) CH4(aq) 1.10690e-02 -9.9506 permil + R(14C) CH4(aq) 7.87473e-14 6.6968 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11874e-02 0.64069 permil R(14C) Calcite 8.04412e-14 6.8409 pmc @@ -52463,14 +52193,15 @@ Calcite 4.51e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2399e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -6.1062e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -1.5543e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7556e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7265e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 7.1054e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.1102e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -52488,14 +52219,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.453 Adjusted to redox equilibrium + pe = -1.922 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52509,8 +52240,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.137 -126.136 0.001 (0) +C(-4) 7.353e-20 + CH4 7.353e-20 7.365e-20 -19.134 -19.133 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -52539,13 +52270,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.033 -40.032 0.001 (0) -O(0) 9.637e-13 - O2 4.799e-13 4.807e-13 -12.319 -12.318 0.001 (0) - O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.093 -128.092 0.001 (0) +H(0) 1.046e-13 + H2 5.228e-14 5.237e-14 -13.282 -13.281 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.821 -65.820 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.220 -68.219 0.001 (0) +[13C](-4) 8.139e-22 + [13C]H4 8.139e-22 8.153e-22 -21.089 -21.089 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.804e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52564,8 +52295,8 @@ O(0) 9.637e-13 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.241 -139.240 0.001 (0) +[14C](-4) 5.790e-33 + [14C]H4 5.790e-33 5.800e-33 -32.237 -32.237 0.001 (0) [14C](4) 4.665e-16 H[14C]O3- 3.769e-16 3.448e-16 -15.424 -15.462 -0.039 (0) [14C]O2 7.842e-17 7.855e-17 -16.106 -16.105 0.001 (0) @@ -52593,23 +52324,23 @@ O(0) 9.637e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.919e-15 - O[18O] 1.915e-15 1.918e-15 -14.718 -14.717 0.001 (0) - [18O]2 1.911e-18 1.914e-18 -17.719 -17.718 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.220 -68.219 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.221 -71.220 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 + [13C]H4(g) -18.23 -21.09 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.00 -21.50 -1.50 [14C][18O]2 - [14C]H4(g) -136.38 -139.24 -2.86 [14C]H4 + [14C]H4(g) -29.38 -32.24 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.10 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.80 -1.79 [14C]O[18O] - [18O]2(g) -15.43 -17.72 -2.29 [18O]2 + [18O]2(g) -68.93 -71.22 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52623,14 +52354,14 @@ O(0) 9.637e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.28 -126.14 -2.86 CH4 + CH4(g) -16.27 -19.13 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.13 -13.28 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.43 -12.32 -2.89 O2 - O[18O](g) -12.13 -15.02 -2.89 O[18O] + O2(g) -62.93 -65.82 -2.89 O2 + O[18O](g) -65.63 -68.52 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52694,20 +52425,21 @@ Calcite 4.56e-02 R(18O) 1.99521e-03 -4.9829 permil R(13C) 1.11489e-02 -2.8003 permil - R(14C) 7.91105e-14 6.7277 pmc + R(14C) 7.91104e-14 6.7277 pmc R(18O) H2O(l) 1.99521e-03 -4.9844 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(18O) O2(aq) 1.99521e-03 -4.9844 permil R(13C) CO2(aq) 1.10691e-02 -9.9369 permil - R(14C) CO2(aq) 7.79814e-14 6.6317 pmc + R(14C) CO2(aq) 7.79813e-14 6.6317 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9844 permil R(13C) HCO3- 1.11654e-02 -1.3234 permil R(14C) HCO3- 7.93441e-14 6.7476 pmc R(18O) CO3-2 1.99521e-03 -4.9844 permil R(13C) CO3-2 1.11494e-02 -2.7566 permil - R(14C) CO3-2 7.91166e-14 6.7282 pmc + R(14C) CO3-2 7.91165e-14 6.7282 pmc + R(13C) CH4(aq) 1.10691e-02 -9.9369 permil + R(14C) CH4(aq) 7.79813e-14 6.6317 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11875e-02 0.6546 permil R(14C) Calcite 7.96587e-14 6.7743 pmc @@ -52720,14 +52452,15 @@ Calcite 4.56e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2219e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.1078e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6663e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7041e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -3.8858e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 2.2204e-13 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -52745,14 +52478,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = -1.907 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -52766,8 +52499,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.147 -126.146 0.001 (0) +C(-4) 5.506e-20 + CH4 5.506e-20 5.515e-20 -19.259 -19.258 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -52796,13 +52529,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) -O(0) 9.746e-13 - O2 4.854e-13 4.862e-13 -12.314 -12.313 0.001 (0) - O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.103 -128.102 0.001 (0) +H(0) 9.727e-14 + H2 4.863e-14 4.871e-14 -13.313 -13.312 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.758 -65.757 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.157 -68.156 0.001 (0) +[13C](-4) 6.095e-22 + [13C]H4 6.095e-22 6.105e-22 -21.215 -21.214 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -52821,8 +52554,8 @@ O(0) 9.746e-13 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.255 -139.254 0.001 (0) +[14C](-4) 4.294e-33 + [14C]H4 4.294e-33 4.301e-33 -32.367 -32.366 0.001 (0) [14C](4) 4.620e-16 H[14C]O3- 3.732e-16 3.414e-16 -15.428 -15.467 -0.039 (0) [14C]O2 7.765e-17 7.778e-17 -16.110 -16.109 0.001 (0) @@ -52850,23 +52583,23 @@ O(0) 9.746e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.941e-15 - O[18O] 1.937e-15 1.940e-15 -14.713 -14.712 0.001 (0) - [18O]2 1.932e-18 1.935e-18 -17.714 -17.713 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.157 -68.156 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.158 -71.157 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 + [13C]H4(g) -18.35 -21.21 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -136.39 -139.25 -2.86 [14C]H4 + [14C]H4(g) -29.51 -32.37 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.02 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -15.42 -17.71 -2.29 [18O]2 + [18O]2(g) -68.87 -71.16 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -52880,14 +52613,14 @@ O(0) 9.746e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.29 -126.15 -2.86 CH4 + CH4(g) -16.40 -19.26 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.16 -13.31 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -62.86 -65.76 -2.89 O2 + O[18O](g) -65.56 -68.46 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -52955,9 +52688,8 @@ Calcite 4.61e-02 R(18O) H2O(l) 1.99521e-03 -4.9843 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(18O) O2(aq) 1.99521e-03 -4.9843 permil R(13C) CO2(aq) 1.10693e-02 -9.9234 permil - R(14C) CO2(aq) 7.72302e-14 6.5678 pmc + R(14C) CO2(aq) 7.72301e-14 6.5678 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.9843 permil R(13C) HCO3- 1.11656e-02 -1.3098 permil @@ -52965,6 +52697,8 @@ Calcite 4.61e-02 R(18O) CO3-2 1.99521e-03 -4.9843 permil R(13C) CO3-2 1.11495e-02 -2.743 permil R(14C) CO3-2 7.83544e-14 6.6634 pmc + R(13C) CH4(aq) 1.10693e-02 -9.9234 permil + R(14C) CH4(aq) 7.72301e-14 6.5678 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11877e-02 0.66825 permil R(14C) Calcite 7.88914e-14 6.7091 pmc @@ -52977,14 +52711,15 @@ Calcite 4.61e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2466e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -4.5519e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -2.5535e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.697e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7302e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 1.9984e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.9968e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -53002,14 +52737,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.454 Adjusted to redox equilibrium + pe = -1.872 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53023,8 +52758,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.147 -126.146 0.001 (0) +C(-4) 2.924e-20 + CH4 2.924e-20 2.929e-20 -19.534 -19.533 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -53053,13 +52788,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.035 -40.034 0.001 (0) -O(0) 9.749e-13 - O2 4.855e-13 4.863e-13 -12.314 -12.313 0.001 (0) - O[18O] 1.937e-15 1.941e-15 -14.713 -14.712 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.103 -128.102 0.001 (0) +H(0) 8.304e-14 + H2 4.152e-14 4.159e-14 -13.382 -13.381 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.620 -65.620 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -68.019 -68.019 0.001 (0) +[13C](-4) 3.237e-22 + [13C]H4 3.237e-22 3.242e-22 -21.490 -21.489 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -53078,8 +52813,8 @@ O(0) 9.749e-13 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.259 -139.259 0.001 (0) +[14C](-4) 2.259e-33 + [14C]H4 2.259e-33 2.262e-33 -32.646 -32.645 0.001 (0) [14C](4) 4.575e-16 H[14C]O3- 3.696e-16 3.381e-16 -15.432 -15.471 -0.039 (0) [14C]O2 7.691e-17 7.703e-17 -16.114 -16.113 0.001 (0) @@ -53107,23 +52842,23 @@ O(0) 9.749e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.941e-15 - O[18O] 1.937e-15 1.941e-15 -14.713 -14.712 0.001 (0) - [18O]2 1.933e-18 1.936e-18 -17.714 -17.713 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -68.019 -68.019 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -71.020 -71.020 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.24 -128.10 -2.86 [13C]H4 + [13C]H4(g) -18.63 -21.49 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.51 -1.50 [14C][18O]2 - [14C]H4(g) -136.40 -139.26 -2.86 [14C]H4 + [14C]H4(g) -29.79 -32.65 -2.86 [14C]H4 [14C]O2(g) -14.64 -16.11 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.81 -1.79 [14C]O[18O] - [18O]2(g) -15.42 -17.71 -2.29 [18O]2 + [18O]2(g) -68.73 -71.02 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53137,14 +52872,14 @@ O(0) 9.749e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.29 -126.15 -2.86 CH4 + CH4(g) -16.67 -19.53 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.23 -13.38 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.42 -12.31 -2.89 O2 - O[18O](g) -12.12 -15.01 -2.89 O[18O] + O2(g) -62.73 -65.62 -2.89 O2 + O[18O](g) -65.43 -68.32 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53212,7 +52947,6 @@ Calcite 4.66e-02 R(18O) H2O(l) 1.99521e-03 -4.9842 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(18O) O2(aq) 1.99521e-03 -4.9842 permil R(13C) CO2(aq) 1.10694e-02 -9.9101 permil R(14C) CO2(aq) 7.64933e-14 6.5052 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil @@ -53222,9 +52956,11 @@ Calcite 4.66e-02 R(18O) CO3-2 1.99521e-03 -4.9842 permil R(13C) CO3-2 1.11497e-02 -2.7297 permil R(14C) CO3-2 7.76068e-14 6.5998 pmc + R(13C) CH4(aq) 1.10694e-02 -9.9101 permil + R(14C) CH4(aq) 7.64933e-14 6.5052 pmc R(18O) Calcite 2.05265e-03 23.662 permil R(13C) Calcite 1.11878e-02 0.68164 permil - R(14C) Calcite 7.81387e-14 6.6451 pmc + R(14C) Calcite 7.81386e-14 6.6451 pmc --------------------------------Isotope Alphas--------------------------------- @@ -53234,14 +52970,15 @@ Calcite 4.66e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2795e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -8.8818e-13 0 +Alpha 18O HCO3-/H2O(l) 1 -2.9976e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6317e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.5972e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -1.2212e-12 0 +Alpha 14C CH4(aq)/CO2(aq) 1 1.3101e-11 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -53259,14 +52996,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.458 Adjusted to redox equilibrium + pe = -1.692 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53280,8 +53017,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.175 -126.174 0.001 (0) +C(-4) 1.052e-21 + CH4 1.052e-21 1.053e-21 -20.978 -20.977 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -53310,13 +53047,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.216 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.042 -40.041 0.001 (0) -O(0) 1.006e-12 - O2 5.012e-13 5.020e-13 -12.300 -12.299 0.001 (0) - O[18O] 2.000e-15 2.003e-15 -14.699 -14.698 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.131 -128.130 0.001 (0) +H(0) 3.616e-14 + H2 1.808e-14 1.811e-14 -13.743 -13.742 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -64.898 -64.898 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.297 -67.297 0.001 (0) +[13C](-4) 1.164e-23 + [13C]H4 1.164e-23 1.166e-23 -22.934 -22.933 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -53335,8 +53072,8 @@ O(0) 1.006e-12 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.291 -139.290 0.001 (0) +[14C](-4) 8.043e-35 + [14C]H4 8.043e-35 8.057e-35 -34.095 -34.094 0.001 (0) [14C](4) 4.532e-16 H[14C]O3- 3.661e-16 3.349e-16 -15.436 -15.475 -0.039 (0) [14C]O2 7.617e-17 7.630e-17 -16.118 -16.117 0.001 (0) @@ -53364,23 +53101,23 @@ O(0) 1.006e-12 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 2.004e-15 - O[18O] 2.000e-15 2.003e-15 -14.699 -14.698 0.001 (0) - [18O]2 1.995e-18 1.998e-18 -17.700 -17.699 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.297 -67.297 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.298 -70.298 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.27 -128.13 -2.86 [13C]H4 + [13C]H4(g) -20.07 -22.93 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.01 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -136.43 -139.29 -2.86 [14C]H4 + [14C]H4(g) -31.23 -34.09 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -15.41 -17.70 -2.29 [18O]2 + [18O]2(g) -68.01 -70.30 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53394,14 +53131,14 @@ O(0) 1.006e-12 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.31 -126.17 -2.86 CH4 + CH4(g) -18.12 -20.98 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.89 -40.04 -3.15 H2 + H2(g) -10.59 -13.74 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.41 -12.30 -2.89 O2 - O[18O](g) -12.11 -15.00 -2.89 O[18O] + O2(g) -62.01 -64.90 -2.89 O2 + O[18O](g) -64.71 -67.60 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53469,19 +53206,20 @@ Calcite 4.71e-02 R(18O) H2O(l) 1.99521e-03 -4.984 permil R(18O) OH- 1.92124e-03 -41.872 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(18O) O2(aq) 1.99521e-03 -4.984 permil R(13C) CO2(aq) 1.10695e-02 -9.8971 permil - R(14C) CO2(aq) 7.57704e-14 6.4437 pmc + R(14C) CO2(aq) 7.57703e-14 6.4437 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil R(18O) HCO3- 1.99521e-03 -4.984 permil R(13C) HCO3- 1.11659e-02 -1.2833 permil R(14C) HCO3- 7.70945e-14 6.5563 pmc R(18O) CO3-2 1.99521e-03 -4.984 permil R(13C) CO3-2 1.11498e-02 -2.7166 permil - R(14C) CO3-2 7.68734e-14 6.5375 pmc + R(14C) CO3-2 7.68733e-14 6.5375 pmc + R(13C) CH4(aq) 1.10695e-02 -9.8971 permil + R(14C) CH4(aq) 7.57703e-14 6.4437 pmc R(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.11880e-02 0.69477 permil - R(14C) Calcite 7.74002e-14 6.5823 pmc + R(14C) Calcite 7.74001e-14 6.5823 pmc --------------------------------Isotope Alphas--------------------------------- @@ -53491,14 +53229,15 @@ Calcite 4.71e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2297e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -3.8858e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -6.3283e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.7443e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.7061e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 2.2204e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 -1.9984e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -53516,14 +53255,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.453 Adjusted to redox equilibrium + pe = -1.777 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53537,8 +53276,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.135 -126.135 0.001 (0) +C(-4) 5.063e-21 + CH4 5.063e-21 5.072e-21 -20.296 -20.295 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -53567,13 +53306,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.098e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.032 -40.031 0.001 (0) -O(0) 9.617e-13 - O2 4.789e-13 4.797e-13 -12.320 -12.319 0.001 (0) - O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.091 -128.090 0.001 (0) +H(0) 5.356e-14 + H2 2.678e-14 2.683e-14 -13.572 -13.571 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -65.240 -65.239 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -67.639 -67.638 0.001 (0) +[13C](-4) 5.605e-23 + [13C]H4 5.605e-23 5.614e-23 -22.251 -22.251 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -53592,8 +53331,8 @@ O(0) 9.617e-13 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.256 -139.255 0.001 (0) +[14C](-4) 3.836e-34 + [14C]H4 3.836e-34 3.843e-34 -33.416 -33.415 0.001 (0) [14C](4) 4.489e-16 H[14C]O3- 3.626e-16 3.317e-16 -15.441 -15.479 -0.039 (0) [14C]O2 7.545e-17 7.558e-17 -16.122 -16.122 0.001 (0) @@ -53621,23 +53360,23 @@ O(0) 9.617e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.915e-15 - O[18O] 1.911e-15 1.914e-15 -14.719 -14.718 0.001 (0) - [18O]2 1.907e-18 1.910e-18 -17.720 -17.719 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -67.639 -67.638 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -70.640 -70.639 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.23 -128.09 -2.86 [13C]H4 + [13C]H4(g) -19.39 -22.25 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.52 -1.50 [14C][18O]2 - [14C]H4(g) -136.40 -139.26 -2.86 [14C]H4 + [14C]H4(g) -30.56 -33.42 -2.86 [14C]H4 [14C]O2(g) -14.65 -16.12 -1.47 [14C]O2 [14C]O[18O](g) -17.03 -18.82 -1.79 [14C]O[18O] - [18O]2(g) -15.43 -17.72 -2.29 [18O]2 + [18O]2(g) -68.35 -70.64 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53651,14 +53390,14 @@ O(0) 9.617e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.27 -126.13 -2.86 CH4 + CH4(g) -17.43 -20.29 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.88 -40.03 -3.15 H2 + H2(g) -10.42 -13.57 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.43 -12.32 -2.89 O2 - O[18O](g) -12.13 -15.02 -2.89 O[18O] + O2(g) -62.35 -65.24 -2.89 O2 + O[18O](g) -65.05 -67.94 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -53722,11 +53461,10 @@ Calcite 4.76e-02 R(18O) 1.99521e-03 -4.9824 permil R(13C) 1.11495e-02 -2.7474 permil - R(14C) 7.61478e-14 6.4758 pmc + R(14C) 7.61477e-14 6.4758 pmc R(18O) H2O(l) 1.99521e-03 -4.9839 permil R(18O) OH- 1.92124e-03 -41.871 permil R(18O) H3O+ 2.04134e-03 18.024 permil - R(18O) O2(aq) 1.99521e-03 -4.9839 permil R(13C) CO2(aq) 1.10697e-02 -9.8844 permil R(14C) CO2(aq) 7.50609e-14 6.3833 pmc R(18O) CO2(aq) 2.07917e-03 36.89 permil @@ -53736,6 +53474,8 @@ Calcite 4.76e-02 R(18O) CO3-2 1.99521e-03 -4.9839 permil R(13C) CO3-2 1.11500e-02 -2.7037 permil R(14C) CO3-2 7.61536e-14 6.4763 pmc + R(13C) CH4(aq) 1.10697e-02 -9.8844 permil + R(14C) CH4(aq) 7.50609e-14 6.3833 pmc R(18O) Calcite 2.05265e-03 23.663 permil R(13C) Calcite 1.11881e-02 0.70766 permil R(14C) Calcite 7.66755e-14 6.5206 pmc @@ -53748,14 +53488,15 @@ Calcite 4.76e-02 Alpha 18O OH-/H2O(l) 0.96293 -37.777 -37.777 Alpha 18O H3O+/H2O(l) 1.0231 22.86 22.86 -Alpha 18O O2(aq)/H2O(l) 1 -2.2555e-09 0 Alpha 18O CO2(aq)/H2O(l) 1.0421 41.223 41.223 -Alpha 18O HCO3-/H2O(l) 1 -1.7764e-12 0 +Alpha 18O HCO3-/H2O(l) 1 -5.218e-12 0 Alpha 13C HCO3-/CO2(aq) 1.0087 8.6622 8.6622 Alpha 14C HCO3-/CO2(aq) 1.0175 17.324 17.324 -Alpha 18O CO3-2/H2O(l) 1 -1.6828e-09 0 +Alpha 18O CO3-2/H2O(l) 1 -1.6405e-09 0 Alpha 13C CO3-2/CO2(aq) 1.0073 7.2261 7.2261 Alpha 14C CO3-2/CO2(aq) 1.0146 14.452 14.452 +Alpha 13C CH4(aq)/CO2(aq) 1 -7.7716e-13 0 +Alpha 14C CH4(aq)/CO2(aq) 1 3.3307e-12 0 Alpha 18O Calcite/H2O(l) 1.0288 28.383 28.383 Alpha 13C Calcite/CO2(aq) 1.0107 10.641 10.641 Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 @@ -53773,14 +53514,14 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 ----------------------------Description of solution---------------------------- pH = 6.989 Charge balance - pe = 11.456 Adjusted to redox equilibrium + pe = -1.313 Adjusted to redox equilibrium Activity of water = 0.998 Ionic strength (mol/kgw) = 7.138e-03 Mass of water (kg) = 9.971e-01 Total alkalinity (eq/kg) = 4.902e-03 Total CO2 (mol/kg) = 5.840e-03 Temperature (°C) = 25.00 - Electrical balance (eq) = 3.125e-13 + Electrical balance (eq) = 3.392e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 2 Total H = 1.110126e+02 @@ -53794,8 +53535,8 @@ Alpha 14C Calcite/CO2(aq) 1.0215 21.282 21.282 H3O+ 1.111e-07 1.027e-07 -6.954 -6.989 -0.034 0.00 OH- 1.063e-07 9.713e-08 -6.973 -7.013 -0.039 (0) H2O 5.556e+01 9.980e-01 1.745 -0.001 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -126.160 -126.160 0.001 (0) +C(-4) 9.765e-25 + CH4 9.765e-25 9.781e-25 -24.010 -24.010 0.001 (0) C(4) 5.840e-03 HCO3- 4.703e-03 4.303e-03 -2.328 -2.366 -0.039 (0) CO2 9.958e-04 9.974e-04 -3.002 -3.001 0.001 (0) @@ -53824,13 +53565,13 @@ Ca 2.451e-03 CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) Ca[13C]O3 6.088e-08 6.099e-08 -7.215 -7.215 0.001 (0) CaCO2[18O] 3.268e-08 3.274e-08 -7.486 -7.485 0.001 (0) -H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.038 -40.038 0.001 (0) -O(0) 9.897e-13 - O2 4.929e-13 4.937e-13 -12.307 -12.307 0.001 (0) - O[18O] 1.967e-15 1.970e-15 -14.706 -14.706 0.001 (0) -[13C](-4) 0.000e+00 - [13C]H4 0.000e+00 0.000e+00 -128.116 -128.115 0.001 (0) +H(0) 6.312e-15 + H2 3.156e-15 3.161e-15 -14.501 -14.500 0.001 (0) +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -63.382 -63.381 0.001 (0) + O[18O] 0.000e+00 0.000e+00 -65.781 -65.780 0.001 (0) +[13C](-4) 1.081e-26 + [13C]H4 1.081e-26 1.083e-26 -25.966 -25.965 0.001 (0) [13C](4) 6.511e-05 H[13C]O3- 5.252e-05 4.805e-05 -4.280 -4.318 -0.039 (0) [13C]O2 1.102e-05 1.104e-05 -4.958 -4.957 0.001 (0) @@ -53849,8 +53590,8 @@ O(0) 9.897e-13 H[13C][18O]2O- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) H[13C]O[18O]2- 2.091e-10 1.913e-10 -9.680 -9.718 -0.039 (0) [13C]O2[18O]-2 1.869e-10 1.310e-10 -9.728 -9.883 -0.155 (0) -[14C](-4) 0.000e+00 - [14C]H4 0.000e+00 0.000e+00 -139.285 -139.284 0.001 (0) +[14C](-4) 7.330e-38 + [14C]H4 7.330e-38 7.342e-38 -37.135 -37.134 0.001 (0) [14C](4) 4.447e-16 H[14C]O3- 3.592e-16 3.286e-16 -15.445 -15.483 -0.039 (0) [14C]O2 7.475e-17 7.487e-17 -16.126 -16.126 0.001 (0) @@ -53878,23 +53619,23 @@ O(0) 9.897e-13 CaHCO2[18O]+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHCO[18O]O+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) CaHC[18O]O2+ 1.982e-07 1.818e-07 -6.703 -6.740 -0.037 (0) -[18O](0) 1.971e-15 - O[18O] 1.967e-15 1.970e-15 -14.706 -14.706 0.001 (0) - [18O]2 1.962e-18 1.965e-18 -17.707 -17.707 0.001 (0) +[18O](0) 0.000e+00 + O[18O] 0.000e+00 0.000e+00 -65.781 -65.780 0.001 (0) + [18O]2 0.000e+00 0.000e+00 -68.782 -68.782 0.001 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) [13C][18O]2(g) -8.85 -10.36 -1.50 [13C][18O]2 - [13C]H4(g) -125.26 -128.12 -2.86 [13C]H4 + [13C]H4(g) -23.11 -25.97 -2.86 [13C]H4 [13C]O2(g) -3.49 -4.96 -1.47 [13C]O2 [13C]O[18O](g) -5.87 -7.66 -1.79 [13C]O[18O] [14C][18O]2(g) -20.02 -21.53 -1.50 [14C][18O]2 - [14C]H4(g) -136.42 -139.28 -2.86 [14C]H4 + [14C]H4(g) -34.27 -37.13 -2.86 [14C]H4 [14C]O2(g) -14.66 -16.13 -1.47 [14C]O2 [14C]O[18O](g) -17.04 -18.83 -1.79 [14C]O[18O] - [18O]2(g) -15.42 -17.71 -2.29 [18O]2 + [18O]2(g) -66.49 -68.78 -2.29 [18O]2 C[18O]2(g) -6.90 -8.40 -1.50 C[18O]2 Ca[13C][18O]3(s) -10.02 -1.86 8.16 Ca[13C][18O]3 Ca[13C]O2[18O](s) -4.17 3.54 7.71 Ca[13C]O2[18O] @@ -53908,14 +53649,14 @@ O(0) 9.897e-13 CaCO2[18O](s) -2.22 5.49 7.71 CaCO2[18O] CaCO[18O]2(s) -4.91 2.79 7.70 CaCO[18O]2 Calcite -0.01 -8.49 -8.48 CaCO3 - CH4(g) -123.30 -126.16 -2.86 CH4 + CH4(g) -21.15 -24.01 -2.86 CH4 CO2(g) -1.53 -3.00 -1.47 CO2 CO[18O](g) -3.91 -5.70 -1.79 CO[18O] - H2(g) -36.89 -40.04 -3.15 H2 + H2(g) -11.35 -14.50 -3.15 H2 H2[18O](g) -4.21 -2.70 1.51 H2[18O] H2O(g) -1.51 -0.00 1.51 H2O - O2(g) -9.41 -12.31 -2.89 O2 - O[18O](g) -12.11 -15.01 -2.89 O[18O] + O2(g) -60.49 -63.38 -2.89 O2 + O[18O](g) -63.19 -66.08 -2.89 O[18O] **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex21 b/phreeqc3-examples/ex21 index e255d814..6ba0a3c8 100644 --- a/phreeqc3-examples/ex21 +++ b/phreeqc3-examples/ex21 @@ -357,5 +357,6 @@ USER_PUNCH END PRINT -selected_out false + -status false INCLUDE$ radial END diff --git a/phreeqc3-examples/ex21.out b/phreeqc3-examples/ex21.out index d0770472..690b570f 100644 --- a/phreeqc3-examples/ex21.out +++ b/phreeqc3-examples/ex21.out @@ -141,7 +141,7 @@ H(0) 1.416e-25 Na 1.000e-03 Na+ 1.000e-03 9.652e-04 -3.000 -3.015 -0.015 -1.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -150,7 +150,7 @@ O(0) 0.000e+00 H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -7.60 -6.03 1.57 NaCl - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -436,15 +436,15 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. pH = 7.600 pe = 13.120 Equilibrium with O2(g) - Specific Conductance (µS/cm, 23°C) = 29069 + Specific Conductance (µS/cm, 23°C) = 29103 Density (g/cm³) = 1.01168 - Volume (L) = 0.20147 - Viscosity (mPa s) = 0.96932 + Volume (L) = 0.20146 + Viscosity (mPa s) = 0.96837 Activity of water = 0.990 - Ionic strength (mol/kgw) = 3.633e-01 + Ionic strength (mol/kgw) = 3.657e-01 Mass of water (kg) = 2.000e-01 - Total carbon (mol/kg) = 4.811e-04 - Total CO2 (mol/kg) = 4.811e-04 + Total carbon (mol/kg) = 4.812e-04 + Total CO2 (mol/kg) = 4.812e-04 Temperature (°C) = 23.00 Electrical balance (eq) = -1.312e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.10 @@ -457,93 +457,95 @@ WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 5.188e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 - H+ 3.237e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 + OH- 5.192e-07 3.419e-07 -6.285 -6.466 -0.181 -3.26 + H+ 3.238e-08 2.512e-08 -7.490 -7.600 -0.110 0.00 H2O 5.551e+01 9.899e-01 1.744 -0.004 0.000 18.06 -C(4) 4.811e-04 - HCO3- 3.911e-04 2.781e-04 -3.408 -3.556 -0.148 25.30 - NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75 - MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70 - CO2 1.541e-05 1.628e-05 -4.812 -4.788 0.024 34.33 - CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 122.80 - CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61 - MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09 - CO3-2 1.949e-06 4.981e-07 -5.710 -6.303 -0.593 -1.75 - SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0) - KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01 - SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14 - (CO2)2 4.185e-12 4.551e-12 -11.378 -11.342 0.036 68.67 +C(4) 4.812e-04 + HCO3- 3.915e-04 2.782e-04 -3.407 -3.556 -0.148 25.30 + NaHCO3 3.313e-05 3.921e-05 -4.480 -4.407 0.073 31.75 + MgHCO3+ 2.221e-05 1.497e-05 -4.654 -4.825 -0.171 5.70 + CO2 1.541e-05 1.629e-05 -4.812 -4.788 0.024 34.33 + CaHCO3+ 9.143e-06 6.619e-06 -5.039 -5.179 -0.140 9.83 + CaCO3 4.998e-06 5.437e-06 -5.301 -5.265 0.037 -14.61 + MgCO3 1.966e-06 2.138e-06 -5.706 -5.670 0.037 -17.09 + CO3-2 1.954e-06 4.983e-07 -5.709 -6.303 -0.593 -1.74 + SrHCO3+ 7.215e-07 5.127e-07 -6.142 -6.290 -0.148 (0) + KHCO3 1.255e-07 1.265e-07 -6.901 -6.898 0.003 41.01 + SrCO3 3.557e-08 3.869e-08 -7.449 -7.412 0.037 -14.14 + (CO2)2 4.186e-12 4.554e-12 -11.378 -11.342 0.037 68.67 Ca 2.580e-02 - Ca+2 2.429e-02 6.749e-03 -1.615 -2.171 -0.556 -17.03 - CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42 - CaHCO3+ 9.133e-06 6.615e-06 -5.039 -5.179 -0.140 122.80 - CaCO3 4.998e-06 5.434e-06 -5.301 -5.265 0.036 -14.61 - CaOH+ 6.034e-08 4.414e-08 -7.219 -7.355 -0.136 (0) - CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0) + Ca+2 2.433e-02 6.751e-03 -1.614 -2.171 -0.557 -17.02 + CaSO4 1.454e-03 1.509e-03 -2.837 -2.821 0.016 7.01 + CaHCO3+ 9.143e-06 6.619e-06 -5.039 -5.179 -0.140 9.83 + CaCO3 4.998e-06 5.437e-06 -5.301 -5.265 0.037 -14.61 + CaOH+ 6.036e-08 4.416e-08 -7.219 -7.355 -0.136 (0) + CaHSO4+ 4.444e-10 3.251e-10 -9.352 -9.488 -0.136 (0) Cl 3.000e-01 - Cl- 3.000e-01 2.018e-01 -0.523 -0.695 -0.172 18.53 - HCl 1.239e-09 1.768e-09 -8.907 -8.752 0.155 (0) + Cl- 3.000e-01 2.017e-01 -0.523 -0.695 -0.172 18.53 + HCl 1.235e-09 1.767e-09 -8.908 -8.753 0.156 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.617 -44.580 0.036 28.61 + H2 0.000e+00 0.000e+00 -44.618 -44.581 0.037 28.61 Hto 1.140e-09 Hto 1.140e-09 1.140e-09 -8.943 -8.943 0.000 (0) K 1.610e-03 - K+ 1.584e-03 1.057e-03 -2.800 -2.976 -0.176 9.40 - KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22 - KHCO3 1.261e-07 1.271e-07 -6.899 -6.896 0.003 41.01 + K+ 1.577e-03 1.052e-03 -2.802 -2.978 -0.176 9.40 + KSO4- 3.262e-05 2.720e-05 -4.486 -4.565 -0.079 31.55 + KHCO3 1.255e-07 1.265e-07 -6.901 -6.898 0.003 41.01 Mg 1.690e-02 - Mg+2 1.548e-02 4.737e-03 -1.810 -2.325 -0.514 -20.64 - MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62 - Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97 - MgHCO3+ 2.266e-05 1.528e-05 -4.645 -4.816 -0.171 5.70 - MgCO3 2.008e-06 2.184e-06 -5.697 -5.661 0.036 -17.09 - MgOH+ 7.694e-07 5.651e-07 -6.114 -6.248 -0.134 (0) + Mg+2 1.517e-02 4.637e-03 -1.819 -2.334 -0.515 -20.64 + MgSO4 1.669e-03 1.975e-03 -2.778 -2.704 0.073 -0.58 + Mg(SO4)2-2 3.635e-05 1.156e-05 -4.440 -4.937 -0.497 46.00 + MgHCO3+ 2.221e-05 1.497e-05 -4.654 -4.825 -0.171 5.70 + MgCO3 1.966e-06 2.138e-06 -5.706 -5.670 0.037 -17.09 + MgOH+ 7.536e-07 5.532e-07 -6.123 -6.257 -0.134 (0) Na 2.400e-01 - Na+ 2.347e-01 1.701e-01 -0.629 -0.769 -0.140 -0.85 - NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 - NaHCO3 3.292e-05 3.892e-05 -4.483 -4.410 0.073 31.75 -O(0) 2.438e-04 - O2 1.219e-04 1.325e-04 -3.914 -3.878 0.036 30.24 + Na+ 2.365e-01 1.714e-01 -0.626 -0.766 -0.140 -0.85 + NaSO4- 3.498e-03 2.521e-03 -2.456 -2.598 -0.142 20.13 + NaHCO3 3.313e-05 3.921e-05 -4.480 -4.407 0.073 31.75 + Na2SO4 1.599e-07 1.722e-07 -6.796 -6.764 0.032 48.97 +O(0) 2.437e-04 + O2 1.218e-04 1.325e-04 -3.914 -3.878 0.037 30.24 S(6) 1.410e-02 - SO4-2 5.877e-03 1.376e-03 -2.231 -2.862 -0.631 32.29 - NaSO4- 5.251e-03 3.746e-03 -2.280 -2.426 -0.147 2.97 - CaSO4 1.496e-03 1.626e-03 -2.825 -2.789 0.036 7.42 - MgSO4 1.371e-03 1.620e-03 -2.863 -2.790 0.073 -8.62 - SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16 - KSO4- 2.634e-05 2.195e-05 -4.579 -4.659 -0.079 13.22 - Mg(SO4)2-2 2.392e-05 7.620e-06 -4.621 -5.118 -0.497 27.97 - HSO4- 4.398e-09 3.217e-09 -8.357 -8.493 -0.136 40.64 - CaHSO4+ 3.568e-10 2.610e-10 -9.448 -9.583 -0.136 (0) + SO4-2 7.335e-03 1.713e-03 -2.135 -2.766 -0.632 15.84 + NaSO4- 3.498e-03 2.521e-03 -2.456 -2.598 -0.142 20.13 + MgSO4 1.669e-03 1.975e-03 -2.778 -2.704 0.073 -0.58 + CaSO4 1.454e-03 1.509e-03 -2.837 -2.821 0.016 7.01 + SrSO4 3.868e-05 4.208e-05 -4.413 -4.376 0.037 24.16 + Mg(SO4)2-2 3.635e-05 1.156e-05 -4.440 -4.937 -0.497 46.00 + KSO4- 3.262e-05 2.720e-05 -4.486 -4.565 -0.079 31.55 + Na2SO4 1.599e-07 1.722e-07 -6.796 -6.764 0.032 48.97 + HSO4- 5.475e-09 4.005e-09 -8.262 -8.397 -0.136 40.64 + CaHSO4+ 4.444e-10 3.251e-10 -9.352 -9.488 -0.136 (0) Sr 5.050e-04 - Sr+2 4.726e-04 1.312e-04 -3.325 -3.882 -0.557 -16.74 - SrSO4 3.160e-05 3.436e-05 -4.500 -4.464 0.036 24.16 - SrHCO3+ 7.330e-07 5.211e-07 -6.135 -6.283 -0.148 (0) - SrCO3 3.617e-08 3.932e-08 -7.442 -7.405 0.036 -14.14 - SrOH+ 3.780e-10 2.652e-10 -9.422 -9.576 -0.154 (0) + Sr+2 4.656e-04 1.290e-04 -3.332 -3.889 -0.557 -16.75 + SrSO4 3.868e-05 4.208e-05 -4.413 -4.376 0.037 24.16 + SrHCO3+ 7.215e-07 5.127e-07 -6.142 -6.290 -0.148 (0) + SrCO3 3.557e-08 3.869e-08 -7.449 -7.412 0.037 -14.14 + SrOH+ 3.720e-10 2.608e-10 -9.429 -9.584 -0.154 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(296 K, 1 atm) - Anhydrite -0.78 -5.03 -4.26 CaSO4 + Anhydrite -0.65 -4.94 -4.28 CaSO4 Aragonite -0.15 -8.47 -8.32 CaCO3 - Arcanite -6.91 -8.81 -1.91 K2SO4 + Arcanite -6.82 -8.72 -1.91 K2SO4 Calcite -0.01 -8.47 -8.47 CaCO3 - Celestite -0.10 -6.74 -6.65 SrSO4 + Celestite -0.01 -6.66 -6.65 SrSO4 CO2(g) -3.34 -4.79 -1.44 CO2 - Dolomite -0.05 -17.10 -17.05 CaMg(CO3)2 - Epsomite -3.47 -5.22 -1.75 MgSO4:7H2O - Gypsum -0.46 -5.04 -4.58 CaSO4:2H2O + Dolomite -0.06 -17.11 -17.05 CaMg(CO3)2 + Epsomite -3.38 -5.13 -1.75 MgSO4:7H2O + Gypsum -0.40 -4.95 -4.54 CaSO4:2H2O H2(g) -41.48 -44.58 -3.10 H2 H2O(g) -1.56 -0.00 1.55 H2O Halite -3.03 -1.46 1.57 NaCl - Hexahydrite -3.64 -5.21 -1.57 MgSO4:6H2O - Kieserite -4.02 -5.19 -1.17 MgSO4:H2O - Mirabilite -3.12 -4.44 -1.33 Na2SO4:10H2O + Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O + Kieserite -3.93 -5.10 -1.17 MgSO4:H2O + Mirabilite -3.49 -4.34 -0.85 Na2SO4:10H2O O2(g) -1.00 -3.88 -2.88 O2 Pressure 0.1 atm, phi 1.000 - Strontianite -0.92 -10.18 -9.27 SrCO3 + Strontianite -0.92 -10.19 -9.27 SrCO3 Sylvite -4.56 -3.67 0.89 KCl - Thenardite -4.11 -4.40 -0.29 Na2SO4 + Thenardite -4.98 -4.30 0.68 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -558,6 +560,7 @@ Reading input data for simulation 3. PRINT selected_output false + status false Reading data from radial ... PRINT @@ -933,8 +936,7 @@ WARNING: No porosities were read; used the value 1.59e-01 from -multi_D. 60 put(a, 2) 70 plot_xy days, equi("A_Hto"), y_axis = 2, color = Red, symbol = None END -WARNING: + Calculating transport: 1 (mobile) cells, 1120 shifts, 1 mixruns... - END diff --git a/phreeqc3-examples/ex22 b/phreeqc3-examples/ex22 index 7309ad8e..5dc3a51e 100644 --- a/phreeqc3-examples/ex22 +++ b/phreeqc3-examples/ex22 @@ -1,6 +1,8 @@ TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC. #PRINT; -reset false +PRINT +-warnings 0 SOLUTION 1 GAS_PHASE 1 -fixed_volume diff --git a/phreeqc3-examples/ex22.out b/phreeqc3-examples/ex22.out index 9b1020d5..9f41fbdd 100644 --- a/phreeqc3-examples/ex22.out +++ b/phreeqc3-examples/ex22.out @@ -23,6 +23,8 @@ Reading input data for simulation 1. TITLE Example 22.--Compare experimental CO2 solubilities at high CO2 pressure with Peng-Robinson calc`ns with fixed-volume gas_phase, 25, 50, 75, 100, 150 oC. + PRINT + warnings 0 SOLUTION 1 GAS_PHASE 1 fixed_volume @@ -100,7 +102,7 @@ Initial solution 1. H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -108,7 +110,7 @@ O(0) 0.000e+00 H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -119,8 +121,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. Using solution 1. Using gas phase 1. Using reaction 1. @@ -187,10 +187,10 @@ H2O(g) -1.50 3.143e-02 1.000 0.000e+00 1.285e-03 1.285e-03 OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14 H+ 1.000e-07 1.000e-07 -7.000 -7.000 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -H(0) 1.140e-39 - H2 5.700e-40 5.700e-40 -39.244 -39.244 0.000 28.61 -O(0) 2.566e-14 - O2 1.283e-14 1.283e-14 -13.892 -13.892 0.000 30.40 +H(0) 1.141e-39 + H2 5.707e-40 5.707e-40 -39.244 -39.244 0.000 28.61 +O(0) 2.665e-14 + O2 1.332e-14 1.332e-14 -13.875 -13.875 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -198,7 +198,7 @@ O(0) 2.566e-14 H2(g) -36.14 -39.24 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 1.000 - O2(g) -11.00 -13.89 -2.89 O2 + O2(g) -10.98 -13.88 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -246,7 +246,7 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 ----------------------------Description of solution---------------------------- pH = 3.368 Charge balance - pe = 14.672 Adjusted to redox equilibrium + pe = 14.669 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 164 Density (g/cm³) = 1.00156 Volume (L) = 1.01670 @@ -273,24 +273,24 @@ H2O(g) -1.45 3.586e-02 0.878 1.285e-03 1.587e-03 3.014e-04 OH- 2.430e-11 2.372e-11 -10.614 -10.625 -0.010 -4.07 H2O 5.551e+01 9.930e-01 1.744 -0.003 0.000 18.06 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.321 -120.321 0.000 35.47 + CH4 0.000e+00 0.000e+00 -120.297 -120.297 0.000 35.47 C(4) 4.161e-01 CO2 4.095e-01 4.096e-01 -0.388 -0.388 0.000 34.43 (CO2)2 3.079e-03 3.079e-03 -2.512 -2.512 0.000 68.85 HCO3- 4.384e-04 4.282e-04 -3.358 -3.368 -0.010 24.61 CO3-2 5.227e-11 4.754e-11 -10.282 -10.323 -0.041 -3.86 -H(0) 1.160e-39 - H2 5.798e-40 5.798e-40 -39.237 -39.237 0.000 28.60 -O(0) 2.383e-14 - O2 1.191e-14 1.192e-14 -13.924 -13.924 0.000 30.38 +H(0) 1.176e-39 + H2 5.878e-40 5.879e-40 -39.231 -39.231 0.000 28.60 +O(0) 2.413e-14 + O2 1.206e-14 1.207e-14 -13.919 -13.918 0.000 30.38 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 13 atm) - CH4(g) -117.51 -120.32 -2.81 CH4 + CH4(g) -117.49 -120.30 -2.81 CH4 CO2(g) 1.09 -0.39 -1.48 CO2 Pressure 13.2 atm, phi 0.928 - H2(g) -36.13 -39.24 -3.11 H2 + H2(g) -36.12 -39.23 -3.11 H2 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.878 O2(g) -11.02 -13.92 -2.90 O2 @@ -340,7 +340,7 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 ----------------------------Description of solution---------------------------- pH = 3.241 Charge balance - pe = 14.793 Adjusted to redox equilibrium + pe = 14.799 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 216 Density (g/cm³) = 1.00523 Volume (L) = 1.02762 @@ -367,26 +367,26 @@ H2O(g) -1.38 4.125e-02 0.766 1.587e-03 1.998e-03 4.108e-04 OH- 1.829e-11 1.779e-11 -10.738 -10.750 -0.012 -4.02 H2O 5.551e+01 9.874e-01 1.744 -0.006 0.000 18.05 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.022 -120.022 0.000 35.49 + CH4 0.000e+00 0.000e+00 -120.071 -120.071 0.000 35.49 C(4) 7.506e-01 CO2 7.304e-01 7.304e-01 -0.136 -0.136 0.000 34.42 (CO2)2 9.792e-03 9.794e-03 -2.009 -2.009 0.000 68.84 HCO3- 5.901e-04 5.742e-04 -3.229 -3.241 -0.012 24.66 CO3-2 5.380e-11 4.823e-11 -10.269 -10.317 -0.047 -3.73 -H(0) 1.177e-39 - H2 5.884e-40 5.885e-40 -39.230 -39.230 0.000 28.59 -O(0) 2.227e-14 - O2 1.114e-14 1.114e-14 -13.953 -13.953 0.000 30.36 +H(0) 1.144e-39 + H2 5.721e-40 5.721e-40 -39.243 -39.243 0.000 28.59 +O(0) 2.453e-14 + O2 1.227e-14 1.227e-14 -13.911 -13.911 0.000 30.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 26 atm) - CH4(g) -117.20 -120.02 -2.82 CH4 + CH4(g) -117.25 -120.07 -2.82 CH4 CO2(g) 1.35 -0.14 -1.48 CO2 Pressure 25.8 atm, phi 0.862 - H2(g) -36.12 -39.23 -3.11 H2 + H2(g) -36.13 -39.24 -3.11 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.766 - O2(g) -11.05 -13.95 -2.91 O2 + O2(g) -11.01 -13.91 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -434,7 +434,7 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 14.865 Adjusted to redox equilibrium + pe = 14.836 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 245 Density (g/cm³) = 1.00802 Volume (L) = 1.03574 @@ -461,26 +461,26 @@ H2O(g) -1.32 4.764e-02 0.666 1.998e-03 2.555e-03 5.569e-04 OH- 1.595e-11 1.548e-11 -10.797 -10.810 -0.013 -3.98 H2O 5.551e+01 9.832e-01 1.744 -0.007 0.000 18.04 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.972 -119.972 0.000 35.51 + CH4 0.000e+00 0.000e+00 -119.741 -119.741 0.000 35.51 C(4) 1.002e+00 CO2 9.669e-01 9.670e-01 -0.015 -0.015 0.000 34.42 (CO2)2 1.716e-02 1.717e-02 -1.765 -1.765 0.000 68.83 HCO3- 6.833e-04 6.636e-04 -3.165 -3.178 -0.013 24.70 CO3-2 5.494e-11 4.887e-11 -10.260 -10.311 -0.051 -3.61 -H(0) 1.117e-39 - H2 5.584e-40 5.585e-40 -39.253 -39.253 0.000 28.59 -O(0) 2.393e-14 - O2 1.197e-14 1.197e-14 -13.922 -13.922 0.000 30.35 +H(0) 1.275e-39 + H2 6.377e-40 6.378e-40 -39.195 -39.195 0.000 28.59 +O(0) 1.910e-14 + O2 9.552e-15 9.554e-15 -14.020 -14.020 0.000 30.35 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 37 atm) - CH4(g) -117.15 -119.97 -2.82 CH4 + CH4(g) -116.92 -119.74 -2.82 CH4 CO2(g) 1.48 -0.01 -1.49 CO2 Pressure 37.3 atm, phi 0.803 - H2(g) -36.13 -39.25 -3.12 H2 + H2(g) -36.08 -39.20 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.0 atm, phi 0.666 - O2(g) -11.01 -13.92 -2.91 O2 + O2(g) -11.11 -14.02 -2.91 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -528,7 +528,7 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance - pe = 14.877 Adjusted to redox equilibrium + pe = 14.906 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 263 Density (g/cm³) = 1.01002 Volume (L) = 1.04130 @@ -555,26 +555,26 @@ H2O(g) -1.26 5.498e-02 0.580 2.555e-03 3.300e-03 7.455e-04 OH- 1.480e-11 1.435e-11 -10.830 -10.843 -0.013 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.03 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.727 -119.727 0.000 35.52 + CH4 0.000e+00 0.000e+00 -119.955 -119.955 0.000 35.52 C(4) 1.177e+00 CO2 1.129e+00 1.129e+00 0.053 0.053 0.000 34.41 (CO2)2 2.341e-02 2.341e-02 -1.631 -1.631 0.000 68.82 HCO3- 7.422e-04 7.200e-04 -3.129 -3.143 -0.013 24.73 CO3-2 5.582e-11 4.942e-11 -10.253 -10.306 -0.053 -3.52 -H(0) 1.226e-39 - H2 6.128e-40 6.130e-40 -39.213 -39.213 0.000 28.58 -O(0) 1.936e-14 - O2 9.678e-15 9.679e-15 -14.014 -14.014 0.000 30.33 +H(0) 1.075e-39 + H2 5.374e-40 5.375e-40 -39.270 -39.270 0.000 28.58 +O(0) 2.620e-14 + O2 1.310e-14 1.310e-14 -13.883 -13.883 0.000 30.33 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 47 atm) - CH4(g) -116.90 -119.73 -2.83 CH4 + CH4(g) -117.12 -119.95 -2.83 CH4 CO2(g) 1.55 0.05 -1.50 CO2 Pressure 47.0 atm, phi 0.753 - H2(g) -36.09 -39.21 -3.12 H2 + H2(g) -36.15 -39.27 -3.12 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.580 - O2(g) -11.10 -14.01 -2.92 O2 + O2(g) -10.97 -13.88 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -622,7 +622,7 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 ----------------------------Description of solution---------------------------- pH = 3.122 Charge balance - pe = 14.890 Adjusted to redox equilibrium + pe = 14.936 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 273 Density (g/cm³) = 1.01134 Volume (L) = 1.04476 @@ -649,26 +649,26 @@ H2O(g) -1.20 6.307e-02 0.507 3.300e-03 4.278e-03 9.775e-04 OH- 1.421e-11 1.376e-11 -10.848 -10.861 -0.014 -3.91 H2O 5.551e+01 9.786e-01 1.744 -0.009 0.000 18.03 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.630 -119.630 0.000 35.53 + CH4 0.000e+00 0.000e+00 -120.002 -120.002 0.000 35.53 C(4) 1.288e+00 CO2 1.232e+00 1.232e+00 0.090 0.091 0.000 34.41 (CO2)2 2.784e-02 2.785e-02 -1.555 -1.555 0.000 68.82 HCO3- 7.783e-04 7.545e-04 -3.109 -3.122 -0.014 24.76 CO3-2 5.646e-11 4.985e-11 -10.248 -10.302 -0.054 -3.44 -H(0) 1.260e-39 - H2 6.298e-40 6.299e-40 -39.201 -39.201 0.000 28.58 -O(0) 1.797e-14 - O2 8.983e-15 8.984e-15 -14.047 -14.047 0.000 30.32 +H(0) 1.017e-39 + H2 5.084e-40 5.085e-40 -39.294 -39.294 0.000 28.58 +O(0) 2.870e-14 + O2 1.435e-14 1.435e-14 -13.843 -13.843 0.000 30.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 55 atm) - CH4(g) -116.79 -119.63 -2.84 CH4 + CH4(g) -117.17 -120.00 -2.84 CH4 CO2(g) 1.59 0.09 -1.50 CO2 Pressure 54.7 atm, phi 0.713 - H2(g) -36.07 -39.20 -3.13 H2 + H2(g) -36.17 -39.29 -3.13 H2 H2O(g) -1.50 -0.01 1.49 H2O Pressure 0.1 atm, phi 0.507 - O2(g) -11.13 -14.05 -2.92 O2 + O2(g) -10.92 -13.84 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -716,7 +716,7 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 ----------------------------Description of solution---------------------------- pH = 3.111 Charge balance - pe = 14.943 Adjusted to redox equilibrium + pe = 14.941 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 279 Density (g/cm³) = 1.01215 Volume (L) = 1.04668 @@ -743,26 +743,26 @@ H2O(g) -1.15 7.157e-02 0.448 4.278e-03 5.528e-03 1.251e-03 OH- 1.390e-11 1.347e-11 -10.857 -10.871 -0.014 -3.89 H2O 5.551e+01 9.775e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.948 -119.948 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.937 -119.937 0.000 35.54 C(4) 1.352e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 34.40 (CO2)2 3.055e-02 3.055e-02 -1.515 -1.515 0.000 68.81 HCO3- 7.989e-04 7.741e-04 -3.098 -3.111 -0.014 24.77 CO3-2 5.690e-11 5.016e-11 -10.245 -10.300 -0.055 -3.39 -H(0) 1.032e-39 - H2 5.158e-40 5.159e-40 -39.288 -39.287 0.000 28.58 -O(0) 2.643e-14 - O2 1.321e-14 1.322e-14 -13.879 -13.879 0.000 30.31 +H(0) 1.038e-39 + H2 5.192e-40 5.192e-40 -39.285 -39.285 0.000 28.58 +O(0) 2.715e-14 + O2 1.358e-14 1.358e-14 -13.867 -13.867 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 60 atm) - CH4(g) -117.11 -119.95 -2.84 CH4 + CH4(g) -117.10 -119.94 -2.84 CH4 CO2(g) 1.62 0.11 -1.50 CO2 Pressure 60.2 atm, phi 0.685 - H2(g) -36.16 -39.29 -3.13 H2 + H2(g) -36.15 -39.28 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.448 - O2(g) -10.95 -13.88 -2.92 O2 + O2(g) -10.94 -13.87 -2.92 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -810,7 +810,7 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.977 Adjusted to redox equilibrium + pe = 14.961 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 282 Density (g/cm³) = 1.01257 Volume (L) = 1.04759 @@ -837,26 +837,26 @@ H2O(g) -1.10 8.014e-02 0.401 5.528e-03 7.089e-03 1.561e-03 OH- 1.376e-11 1.333e-11 -10.861 -10.875 -0.014 -3.88 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.171 -120.171 0.000 35.54 + CH4 0.000e+00 0.000e+00 -120.043 -120.043 0.000 35.54 C(4) 1.384e+00 CO2 1.319e+00 1.319e+00 0.120 0.120 0.000 34.40 (CO2)2 3.193e-02 3.194e-02 -1.496 -1.496 0.000 68.81 HCO3- 8.092e-04 7.839e-04 -3.092 -3.106 -0.014 24.78 CO3-2 5.716e-11 5.035e-11 -10.243 -10.298 -0.055 -3.36 -H(0) 8.998e-40 - H2 4.499e-40 4.500e-40 -39.347 -39.347 0.000 28.58 -O(0) 3.445e-14 - O2 1.723e-14 1.723e-14 -13.764 -13.764 0.000 30.31 +H(0) 9.686e-40 + H2 4.843e-40 4.844e-40 -39.315 -39.315 0.000 28.58 +O(0) 3.095e-14 + O2 1.548e-14 1.548e-14 -13.810 -13.810 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 64 atm) - CH4(g) -117.33 -120.17 -2.84 CH4 + CH4(g) -117.20 -120.04 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 63.5 atm, phi 0.667 - H2(g) -36.21 -39.35 -3.13 H2 + H2(g) -36.18 -39.31 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.401 - O2(g) -10.84 -13.76 -2.93 O2 + O2(g) -10.88 -13.81 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -904,7 +904,7 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.980 Adjusted to redox equilibrium + pe = 14.949 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01273 Volume (L) = 1.04788 @@ -931,26 +931,26 @@ H2O(g) -1.05 8.845e-02 0.364 7.089e-03 8.995e-03 1.905e-03 OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.173 -120.173 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.926 -119.926 0.000 35.54 C(4) 1.395e+00 CO2 1.329e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.244e-02 3.245e-02 -1.489 -1.489 0.000 68.81 HCO3- 8.131e-04 7.876e-04 -3.090 -3.104 -0.014 24.79 CO3-2 5.727e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 -H(0) 8.956e-40 - H2 4.478e-40 4.479e-40 -39.349 -39.349 0.000 28.58 -O(0) 3.466e-14 - O2 1.733e-14 1.733e-14 -13.761 -13.761 0.000 30.31 +H(0) 1.032e-39 + H2 5.162e-40 5.163e-40 -39.287 -39.287 0.000 28.58 +O(0) 2.715e-14 + O2 1.358e-14 1.358e-14 -13.867 -13.867 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.33 -120.17 -2.84 CH4 + CH4(g) -117.08 -119.93 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.658 - H2(g) -36.22 -39.35 -3.13 H2 + H2(g) -36.15 -39.29 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.364 - O2(g) -10.83 -13.76 -2.93 O2 + O2(g) -10.94 -13.87 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -998,7 +998,7 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.928 Adjusted to redox equilibrium + pe = 14.917 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01275 Volume (L) = 1.04787 @@ -1025,26 +1025,26 @@ H2O(g) -1.02 9.646e-02 0.334 8.995e-03 1.127e-02 2.272e-03 OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.759 -119.759 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.669 -119.669 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.331e+00 0.124 0.124 0.000 34.40 (CO2)2 3.249e-02 3.250e-02 -1.488 -1.488 0.000 68.81 HCO3- 8.134e-04 7.880e-04 -3.090 -3.103 -0.014 24.79 CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 1.136e-39 - H2 5.681e-40 5.682e-40 -39.246 -39.245 0.000 28.58 -O(0) 2.152e-14 - O2 1.076e-14 1.076e-14 -13.968 -13.968 0.000 30.31 +H(0) 1.197e-39 + H2 5.985e-40 5.986e-40 -39.223 -39.223 0.000 28.58 +O(0) 2.019e-14 + O2 1.010e-14 1.010e-14 -13.996 -13.996 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.92 -119.76 -2.84 CH4 + CH4(g) -116.83 -119.67 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -36.11 -39.25 -3.13 H2 + H2(g) -36.09 -39.22 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.334 - O2(g) -11.04 -13.97 -2.93 O2 + O2(g) -11.07 -14.00 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1092,7 +1092,7 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.901 Adjusted to redox equilibrium + pe = 14.892 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01275 Volume (L) = 1.04780 @@ -1119,26 +1119,26 @@ H2O(g) -0.98 1.051e-01 0.306 1.127e-02 1.389e-02 2.628e-03 OH- 1.371e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.538 -119.538 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.469 -119.469 0.000 35.54 C(4) 1.396e+00 CO2 1.330e+00 1.330e+00 0.124 0.124 0.000 34.40 (CO2)2 3.246e-02 3.247e-02 -1.489 -1.489 0.000 68.81 HCO3- 8.133e-04 7.878e-04 -3.090 -3.104 -0.014 24.79 CO3-2 5.728e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 1.291e-39 - H2 6.453e-40 6.454e-40 -39.190 -39.190 0.000 28.58 -O(0) 1.668e-14 - O2 8.341e-15 8.343e-15 -14.079 -14.079 0.000 30.31 +H(0) 1.343e-39 + H2 6.715e-40 6.716e-40 -39.173 -39.173 0.000 28.58 +O(0) 1.604e-14 + O2 8.019e-15 8.021e-15 -14.096 -14.096 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.70 -119.54 -2.84 CH4 + CH4(g) -116.63 -119.47 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -36.06 -39.19 -3.13 H2 + H2(g) -36.04 -39.17 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.306 - O2(g) -11.15 -14.08 -2.93 O2 + O2(g) -11.17 -14.10 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1186,7 +1186,7 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 ----------------------------Description of solution---------------------------- pH = 3.103 Charge balance - pe = 14.638 Adjusted to redox equilibrium + pe = 14.826 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01273 Volume (L) = 1.04770 @@ -1200,7 +1200,7 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 Pressure (atm) = 65.17 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 47 + Iterations = 46 Total H = 1.109786e+02 Total O = 5.827687e+01 @@ -1213,26 +1213,26 @@ H2O(g) -0.94 1.145e-01 0.281 1.389e-02 1.691e-02 3.018e-03 OH- 1.372e-11 1.328e-11 -10.863 -10.877 -0.014 -3.87 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -117.437 -117.437 0.000 35.54 + CH4 0.000e+00 0.000e+00 -118.942 -118.941 0.000 35.54 C(4) 1.394e+00 CO2 1.329e+00 1.329e+00 0.123 0.123 0.000 34.40 (CO2)2 3.240e-02 3.241e-02 -1.489 -1.489 0.000 68.81 HCO3- 8.129e-04 7.875e-04 -3.090 -3.104 -0.014 24.79 CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 4.327e-39 - H2 2.163e-39 2.164e-39 -38.665 -38.665 0.000 28.58 -O(0) 1.484e-15 - O2 7.422e-16 7.423e-16 -15.129 -15.129 0.000 30.31 +H(0) 1.820e-39 + H2 9.101e-40 9.102e-40 -39.041 -39.041 0.000 28.58 +O(0) 8.733e-15 + O2 4.366e-15 4.367e-15 -14.360 -14.360 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -114.59 -117.44 -2.84 CH4 + CH4(g) -116.10 -118.94 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.1 atm, phi 0.657 - H2(g) -35.53 -38.66 -3.13 H2 + H2(g) -35.91 -39.04 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.281 - O2(g) -12.20 -15.13 -2.93 O2 + O2(g) -11.43 -14.36 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1280,7 +1280,7 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 2.312 Adjusted to redox equilibrium + pe = 2.525 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01271 Volume (L) = 1.04756 @@ -1294,7 +1294,7 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 Pressure (atm) = 65.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 58 + Iterations = 65 Total H = 1.109717e+02 Total O = 5.826914e+01 @@ -1306,27 +1306,27 @@ H2O(g) -0.90 1.248e-01 0.258 1.691e-02 2.036e-02 3.449e-03 H+ 8.123e-04 7.877e-04 -3.090 -3.104 -0.013 0.00 OH- 1.373e-11 1.329e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 -C(-4) 1.454e-19 - CH4 1.454e-19 1.455e-19 -18.837 -18.837 0.000 35.54 +C(-4) 2.885e-21 + CH4 2.885e-21 2.886e-21 -20.540 -20.540 0.000 35.54 C(4) 1.392e+00 CO2 1.327e+00 1.327e+00 0.123 0.123 0.000 34.40 (CO2)2 3.231e-02 3.232e-02 -1.491 -1.491 0.000 68.81 HCO3- 8.123e-04 7.869e-04 -3.090 -3.104 -0.014 24.79 CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 1.933e-14 - H2 9.667e-15 9.669e-15 -14.015 -14.015 0.000 28.58 +H(0) 7.256e-15 + H2 3.628e-15 3.629e-15 -14.440 -14.440 0.000 28.58 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.430 -64.430 0.000 30.31 + O2 0.000e+00 0.000e+00 -63.561 -63.561 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -15.99 -18.84 -2.84 CH4 + CH4(g) -17.70 -20.54 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.656 - H2(g) -10.88 -14.01 -3.13 H2 + H2(g) -11.31 -14.44 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.258 - O2(g) -61.50 -64.43 -2.93 O2 + O2(g) -60.63 -63.56 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1374,7 +1374,7 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.806 Adjusted to redox equilibrium + pe = 14.801 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01269 Volume (L) = 1.04741 @@ -1388,7 +1388,7 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 Pressure (atm) = 65.14 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 60 + Iterations = 55 Total H = 1.109639e+02 Total O = 5.826024e+01 @@ -1401,26 +1401,26 @@ H2O(g) -0.87 1.359e-01 0.237 2.036e-02 2.428e-02 3.919e-03 OH- 1.374e-11 1.331e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.793 -118.793 0.000 35.54 + CH4 0.000e+00 0.000e+00 -118.750 -118.750 0.000 35.54 C(4) 1.390e+00 CO2 1.325e+00 1.325e+00 0.122 0.122 0.000 34.40 (CO2)2 3.221e-02 3.221e-02 -1.492 -1.492 0.000 68.81 HCO3- 8.116e-04 7.863e-04 -3.091 -3.104 -0.014 24.79 CO3-2 5.727e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 1.984e-39 - H2 9.922e-40 9.923e-40 -39.003 -39.003 0.000 28.58 -O(0) 7.060e-15 - O2 3.530e-15 3.531e-15 -14.452 -14.452 0.000 30.31 +H(0) 2.034e-39 + H2 1.017e-39 1.017e-39 -38.993 -38.993 0.000 28.58 +O(0) 6.992e-15 + O2 3.496e-15 3.497e-15 -14.456 -14.456 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -115.95 -118.79 -2.84 CH4 + CH4(g) -115.91 -118.75 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -35.87 -39.00 -3.13 H2 + H2(g) -35.86 -38.99 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.237 - O2(g) -11.53 -14.45 -2.93 O2 + O2(g) -11.53 -14.46 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1468,7 +1468,7 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 ----------------------------Description of solution---------------------------- pH = 3.104 Charge balance - pe = 14.718 Adjusted to redox equilibrium + pe = 14.700 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01267 Volume (L) = 1.04724 @@ -1495,26 +1495,26 @@ H2O(g) -0.83 1.479e-01 0.218 2.428e-02 2.871e-02 4.427e-03 OH- 1.375e-11 1.332e-11 -10.862 -10.876 -0.014 -3.87 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -118.092 -118.092 0.000 35.54 + CH4 0.000e+00 0.000e+00 -117.944 -117.943 0.000 35.54 C(4) 1.387e+00 CO2 1.322e+00 1.323e+00 0.121 0.121 0.000 34.40 (CO2)2 3.210e-02 3.211e-02 -1.493 -1.493 0.000 68.81 HCO3- 8.110e-04 7.856e-04 -3.091 -3.105 -0.014 24.79 CO3-2 5.726e-11 5.044e-11 -10.242 -10.297 -0.055 -3.34 -H(0) 2.972e-39 - H2 1.486e-39 1.486e-39 -38.828 -38.828 0.000 28.58 -O(0) 3.147e-15 - O2 1.573e-15 1.574e-15 -14.803 -14.803 0.000 30.31 +H(0) 3.237e-39 + H2 1.618e-39 1.619e-39 -38.791 -38.791 0.000 28.58 +O(0) 2.762e-15 + O2 1.381e-15 1.381e-15 -14.860 -14.860 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -115.25 -118.09 -2.84 CH4 + CH4(g) -115.10 -117.94 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 65.0 atm, phi 0.655 - H2(g) -35.69 -38.83 -3.13 H2 + H2(g) -35.66 -38.79 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.1 atm, phi 0.218 - O2(g) -11.88 -14.80 -2.93 O2 + O2(g) -11.93 -14.86 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1562,7 +1562,7 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.909 Adjusted to redox equilibrium + pe = 14.862 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 283 Density (g/cm³) = 1.01265 Volume (L) = 1.04709 @@ -1589,26 +1589,26 @@ H2O(g) -0.79 1.606e-01 0.200 2.871e-02 3.368e-02 4.970e-03 OH- 1.376e-11 1.332e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.621 -119.621 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.248 -119.248 0.000 35.54 C(4) 1.386e+00 CO2 1.321e+00 1.321e+00 0.121 0.121 0.000 34.40 (CO2)2 3.202e-02 3.203e-02 -1.495 -1.494 0.000 68.81 HCO3- 8.105e-04 7.852e-04 -3.091 -3.105 -0.014 24.79 CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 -H(0) 1.233e-39 - H2 6.164e-40 6.165e-40 -39.210 -39.210 0.000 28.58 -O(0) 1.829e-14 - O2 9.147e-15 9.149e-15 -14.039 -14.039 0.000 30.31 +H(0) 1.528e-39 + H2 7.642e-40 7.643e-40 -39.117 -39.117 0.000 28.58 +O(0) 1.239e-14 + O2 6.195e-15 6.196e-15 -14.208 -14.208 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -116.78 -119.62 -2.84 CH4 + CH4(g) -116.41 -119.25 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.08 -39.21 -3.13 H2 + H2(g) -35.98 -39.12 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.200 - O2(g) -11.11 -14.04 -2.93 O2 + O2(g) -11.28 -14.21 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1656,7 +1656,7 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 14.952 Adjusted to redox equilibrium + pe = 14.903 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 282 Density (g/cm³) = 1.01265 Volume (L) = 1.04696 @@ -1683,26 +1683,26 @@ H2O(g) -0.76 1.742e-01 0.185 3.368e-02 3.922e-02 5.546e-03 OH- 1.377e-11 1.333e-11 -10.861 -10.875 -0.014 -3.87 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.02 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.965 -119.965 0.000 35.54 + CH4 0.000e+00 0.000e+00 -119.576 -119.576 0.000 35.54 C(4) 1.385e+00 CO2 1.320e+00 1.320e+00 0.121 0.121 0.000 34.40 (CO2)2 3.198e-02 3.199e-02 -1.495 -1.495 0.000 68.81 HCO3- 8.102e-04 7.849e-04 -3.091 -3.105 -0.014 24.79 CO3-2 5.726e-11 5.043e-11 -10.242 -10.297 -0.055 -3.35 -H(0) 1.012e-39 - H2 5.058e-40 5.059e-40 -39.296 -39.296 0.000 28.58 -O(0) 2.717e-14 - O2 1.359e-14 1.359e-14 -13.867 -13.867 0.000 30.31 +H(0) 1.266e-39 + H2 6.328e-40 6.330e-40 -39.199 -39.199 0.000 28.58 +O(0) 1.807e-14 + O2 9.035e-15 9.036e-15 -14.044 -14.044 0.000 30.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 65 atm) - CH4(g) -117.12 -119.96 -2.84 CH4 + CH4(g) -116.73 -119.58 -2.84 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 64.9 atm, phi 0.654 - H2(g) -36.16 -39.30 -3.13 H2 + H2(g) -36.07 -39.20 -3.13 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.185 - O2(g) -10.94 -13.87 -2.93 O2 + O2(g) -11.12 -14.04 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1750,7 +1750,7 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance - pe = 14.961 Adjusted to redox equilibrium + pe = 14.914 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 284 Density (g/cm³) = 1.01297 Volume (L) = 1.04694 @@ -1777,26 +1777,26 @@ H2O(g) -0.69 2.026e-01 0.159 3.922e-02 4.502e-02 5.801e-03 OH- 1.374e-11 1.331e-11 -10.862 -10.876 -0.014 -3.86 H2O 5.551e+01 9.768e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.015 -120.014 0.000 35.55 + CH4 0.000e+00 0.000e+00 -119.639 -119.639 0.000 35.55 C(4) 1.395e+00 CO2 1.329e+00 1.329e+00 0.124 0.124 0.000 34.40 (CO2)2 3.242e-02 3.243e-02 -1.489 -1.489 0.000 68.80 HCO3- 8.154e-04 7.899e-04 -3.089 -3.102 -0.014 24.81 CO3-2 5.762e-11 5.074e-11 -10.239 -10.295 -0.055 -3.30 -H(0) 9.773e-40 - H2 4.886e-40 4.887e-40 -39.311 -39.311 0.000 28.57 -O(0) 2.878e-14 - O2 1.439e-14 1.439e-14 -13.842 -13.842 0.000 30.30 +H(0) 1.213e-39 + H2 6.066e-40 6.067e-40 -39.217 -39.217 0.000 28.57 +O(0) 1.944e-14 + O2 9.721e-15 9.723e-15 -14.012 -14.012 0.000 30.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 70 atm) - CH4(g) -117.17 -120.01 -2.85 CH4 + CH4(g) -116.79 -119.64 -2.85 CH4 CO2(g) 1.63 0.12 -1.51 CO2 Pressure 70.2 atm, phi 0.613 - H2(g) -36.17 -39.31 -3.14 H2 + H2(g) -36.08 -39.22 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.159 - O2(g) -10.91 -13.84 -2.93 O2 + O2(g) -11.08 -14.01 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1844,7 +1844,7 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 ----------------------------Description of solution---------------------------- pH = 3.097 Charge balance - pe = 14.914 Adjusted to redox equilibrium + pe = 14.952 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 287 Density (g/cm³) = 1.01354 Volume (L) = 1.04694 @@ -1871,26 +1871,26 @@ H2O(g) -0.61 2.464e-01 0.132 4.502e-02 5.114e-02 6.118e-03 OH- 1.371e-11 1.327e-11 -10.863 -10.877 -0.014 -3.82 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.602 -119.602 0.000 35.56 + CH4 0.000e+00 0.000e+00 -119.907 -119.907 0.000 35.56 C(4) 1.411e+00 CO2 1.344e+00 1.344e+00 0.128 0.128 0.000 34.40 (CO2)2 3.314e-02 3.315e-02 -1.480 -1.480 0.000 68.79 HCO3- 8.244e-04 7.985e-04 -3.084 -3.098 -0.014 24.84 CO3-2 5.830e-11 5.130e-11 -10.234 -10.290 -0.056 -3.21 -H(0) 1.226e-39 - H2 6.131e-40 6.132e-40 -39.212 -39.212 0.000 28.57 -O(0) 1.790e-14 - O2 8.949e-15 8.951e-15 -14.048 -14.048 0.000 30.29 +H(0) 1.029e-39 + H2 5.143e-40 5.144e-40 -39.289 -39.289 0.000 28.57 +O(0) 2.648e-14 + O2 1.324e-14 1.324e-14 -13.878 -13.878 0.000 30.29 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 80 atm) - CH4(g) -116.75 -119.60 -2.85 CH4 + CH4(g) -117.06 -119.91 -2.85 CH4 CO2(g) 1.64 0.13 -1.52 CO2 Pressure 79.9 atm, phi 0.552 - H2(g) -36.07 -39.21 -3.14 H2 + H2(g) -36.15 -39.29 -3.14 H2 H2O(g) -1.49 -0.01 1.48 H2O Pressure 0.2 atm, phi 0.132 - O2(g) -11.11 -14.05 -2.93 O2 + O2(g) -10.94 -13.88 -2.93 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1938,7 +1938,7 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 ----------------------------Description of solution---------------------------- pH = 3.091 Charge balance - pe = 14.977 Adjusted to redox equilibrium + pe = 14.922 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 291 Density (g/cm³) = 1.01434 Volume (L) = 1.04689 @@ -1965,26 +1965,26 @@ H2O(g) -0.51 3.084e-01 0.107 5.114e-02 5.758e-02 6.433e-03 OH- 1.368e-11 1.324e-11 -10.864 -10.878 -0.014 -3.77 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -120.056 -120.056 0.000 35.58 + CH4 0.000e+00 0.000e+00 -119.622 -119.622 0.000 35.58 C(4) 1.432e+00 CO2 1.363e+00 1.363e+00 0.134 0.134 0.000 34.39 (CO2)2 3.408e-02 3.409e-02 -1.467 -1.467 0.000 68.78 HCO3- 8.368e-04 8.103e-04 -3.077 -3.091 -0.014 24.89 CO3-2 5.929e-11 5.213e-11 -10.227 -10.283 -0.056 -3.08 -H(0) 9.303e-40 - H2 4.651e-40 4.652e-40 -39.332 -39.332 0.000 28.56 -O(0) 3.016e-14 - O2 1.508e-14 1.508e-14 -13.822 -13.821 0.000 30.26 +H(0) 1.194e-39 + H2 5.970e-40 5.972e-40 -39.224 -39.224 0.000 28.56 +O(0) 1.906e-14 + O2 9.529e-15 9.531e-15 -14.021 -14.021 0.000 30.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 94 atm) - CH4(g) -117.20 -120.06 -2.86 CH4 + CH4(g) -116.76 -119.62 -2.86 CH4 CO2(g) 1.66 0.13 -1.53 CO2 Pressure 94.1 atm, phi 0.485 - H2(g) -36.18 -39.33 -3.15 H2 + H2(g) -36.08 -39.22 -3.15 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.3 atm, phi 0.107 - O2(g) -10.88 -13.82 -2.94 O2 + O2(g) -11.08 -14.02 -2.94 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2032,7 +2032,7 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 ----------------------------Description of solution---------------------------- pH = 3.083 Charge balance - pe = 14.941 Adjusted to redox equilibrium + pe = 15.000 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 297 Density (g/cm³) = 1.01543 Volume (L) = 1.04675 @@ -2059,26 +2059,26 @@ H2O(g) -0.40 3.942e-01 0.085 5.758e-02 6.425e-02 6.677e-03 OH- 1.365e-11 1.321e-11 -10.865 -10.879 -0.014 -3.70 H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 17.98 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.713 -119.713 0.000 35.61 + CH4 0.000e+00 0.000e+00 -120.184 -120.184 0.000 35.61 C(4) 1.457e+00 CO2 1.386e+00 1.386e+00 0.142 0.142 0.000 34.38 (CO2)2 3.526e-02 3.526e-02 -1.453 -1.453 0.000 68.76 HCO3- 8.532e-04 8.259e-04 -3.069 -3.083 -0.014 24.95 CO3-2 6.067e-11 5.329e-11 -10.217 -10.273 -0.056 -2.90 -H(0) 1.111e-39 - H2 5.555e-40 5.556e-40 -39.255 -39.255 0.000 28.55 -O(0) 2.028e-14 - O2 1.014e-14 1.014e-14 -13.994 -13.994 0.000 30.24 +H(0) 8.470e-40 + H2 4.235e-40 4.236e-40 -39.373 -39.373 0.000 28.55 +O(0) 3.631e-14 + O2 1.815e-14 1.816e-14 -13.741 -13.741 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 114 atm) - CH4(g) -116.84 -119.71 -2.87 CH4 + CH4(g) -117.31 -120.18 -2.87 CH4 CO2(g) 1.68 0.14 -1.54 CO2 Pressure 113.8 atm, phi 0.420 - H2(g) -36.10 -39.26 -3.16 H2 + H2(g) -36.21 -39.37 -3.16 H2 H2O(g) -1.48 -0.01 1.47 H2O Pressure 0.4 atm, phi 0.085 - O2(g) -11.04 -13.99 -2.95 O2 + O2(g) -10.79 -13.74 -2.95 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2126,7 +2126,7 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 ----------------------------Description of solution---------------------------- pH = 3.072 Charge balance - pe = 14.978 Adjusted to redox equilibrium + pe = 15.013 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 305 Density (g/cm³) = 1.01684 Volume (L) = 1.04648 @@ -2153,39 +2153,32 @@ H2O(g) -0.29 5.106e-01 0.066 6.425e-02 7.108e-02 6.829e-03 OH- 1.363e-11 1.318e-11 -10.866 -10.880 -0.014 -3.61 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 17.96 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.928 -119.928 0.000 35.64 + CH4 0.000e+00 0.000e+00 -120.214 -120.214 0.000 35.64 C(4) 1.488e+00 CO2 1.413e+00 1.414e+00 0.150 0.150 0.000 34.37 (CO2)2 3.667e-02 3.668e-02 -1.436 -1.436 0.000 68.73 HCO3- 8.742e-04 8.461e-04 -3.058 -3.073 -0.014 25.03 CO3-2 6.256e-11 5.487e-11 -10.204 -10.261 -0.057 -2.66 -H(0) 9.564e-40 - H2 4.782e-40 4.783e-40 -39.320 -39.320 0.000 28.54 -O(0) 2.585e-14 - O2 1.292e-14 1.293e-14 -13.889 -13.889 0.000 30.20 +H(0) 8.114e-40 + H2 4.057e-40 4.058e-40 -39.392 -39.392 0.000 28.54 +O(0) 3.739e-14 + O2 1.869e-14 1.870e-14 -13.728 -13.728 0.000 30.20 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 141 atm) - CH4(g) -117.04 -119.93 -2.89 CH4 + CH4(g) -117.32 -120.21 -2.89 CH4 CO2(g) 1.70 0.15 -1.55 CO2 Pressure 140.2 atm, phi 0.361 - H2(g) -36.15 -39.32 -3.17 H2 + H2(g) -36.22 -39.39 -3.17 H2 H2O(g) -1.47 -0.01 1.46 H2O Pressure 0.5 atm, phi 0.066 - O2(g) -10.92 -13.89 -2.97 O2 + O2(g) -10.76 -13.73 -2.97 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 23. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -2227,7 +2220,7 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 ----------------------------Description of solution---------------------------- pH = 3.059 Charge balance - pe = 15.552 Adjusted to redox equilibrium + pe = 16.015 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 314 Density (g/cm³) = 1.01866 Volume (L) = 1.04600 @@ -2241,7 +2234,7 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 Pressure (atm) = 175.50 Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 48 (149 overall) + Iterations = 40 (141 overall) Total H = 1.108565e+02 Total O = 5.846928e+01 @@ -2254,39 +2247,32 @@ H2O(g) -0.18 6.655e-01 0.052 7.108e-02 7.795e-02 6.869e-03 OH- 1.363e-11 1.317e-11 -10.866 -10.880 -0.015 -3.49 H2O 5.551e+01 9.748e-01 1.744 -0.011 0.000 17.93 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -124.435 -124.435 0.000 35.68 + CH4 0.000e+00 0.000e+00 -128.139 -128.139 0.000 35.68 C(4) 1.523e+00 CO2 1.445e+00 1.445e+00 0.160 0.160 0.000 34.35 (CO2)2 3.833e-02 3.834e-02 -1.416 -1.416 0.000 68.70 HCO3- 9.010e-04 8.715e-04 -3.045 -3.060 -0.014 25.14 CO3-2 6.509e-11 5.700e-11 -10.186 -10.244 -0.058 -2.36 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.461 -40.461 0.000 28.53 -O(0) 4.595e-12 - O2 2.298e-12 2.298e-12 -11.639 -11.639 0.000 30.15 + H2 0.000e+00 0.000e+00 -41.388 -41.387 0.000 28.53 +O(0) 3.404e-10 + O2 1.702e-10 1.702e-10 -9.769 -9.769 0.000 30.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 176 atm) - CH4(g) -121.52 -124.43 -2.91 CH4 + CH4(g) -125.23 -128.14 -2.91 CH4 CO2(g) 1.73 0.16 -1.57 CO2 Pressure 174.8 atm, phi 0.310 - H2(g) -37.27 -40.46 -3.19 H2 + H2(g) -38.20 -41.39 -3.19 H2 H2O(g) -1.46 -0.01 1.45 H2O Pressure 0.7 atm, phi 0.052 - O2(g) -8.65 -11.64 -2.99 O2 + O2(g) -6.78 -9.77 -2.99 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 24. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -2328,7 +2314,7 @@ H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 ----------------------------Description of solution---------------------------- pH = 3.044 Charge balance - pe = 16.115 Adjusted to redox equilibrium + pe = 16.030 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 326 Density (g/cm³) = 1.02093 Volume (L) = 1.04525 @@ -2336,13 +2322,13 @@ H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.345e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.562e+00 Temperature (°C) = 25.00 Pressure (atm) = 220.47 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 (139 overall) + Iterations = 35 (136 overall) Total H = 1.108430e+02 Total O = 5.854160e+01 @@ -2355,39 +2341,32 @@ H2O(g) -0.06 8.678e-01 0.041 7.795e-02 8.472e-02 6.772e-03 OH- 1.365e-11 1.319e-11 -10.865 -10.880 -0.015 -3.34 H2O 5.551e+01 9.741e-01 1.744 -0.011 0.000 17.89 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.831 -128.831 0.000 35.73 + CH4 0.000e+00 0.000e+00 -128.150 -128.150 0.000 35.73 C(4) 1.562e+00 CO2 1.481e+00 1.481e+00 0.171 0.171 0.000 34.33 (CO2)2 4.026e-02 4.027e-02 -1.395 -1.395 0.000 68.66 HCO3- 9.345e-04 9.035e-04 -3.029 -3.044 -0.015 25.28 CO3-2 6.845e-11 5.982e-11 -10.165 -10.223 -0.059 -1.98 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.579 -41.578 0.000 28.51 -O(0) 7.163e-10 - O2 3.582e-10 3.582e-10 -9.446 -9.446 0.000 30.09 + H2 0.000e+00 0.000e+00 -41.408 -41.408 0.000 28.51 +O(0) 3.405e-10 + O2 1.702e-10 1.703e-10 -9.769 -9.769 0.000 30.09 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 220 atm) - CH4(g) -125.89 -128.83 -2.94 CH4 + CH4(g) -125.21 -128.15 -2.94 CH4 CO2(g) 1.77 0.17 -1.60 CO2 Pressure 219.6 atm, phi 0.270 - H2(g) -38.37 -41.58 -3.21 H2 + H2(g) -38.20 -41.41 -3.21 H2 H2O(g) -1.44 -0.01 1.43 H2O Pressure 0.9 atm, phi 0.041 - O2(g) -6.44 -9.45 -3.01 O2 + O2(g) -6.76 -9.77 -3.01 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 25. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -2429,7 +2408,7 @@ H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 ----------------------------Description of solution---------------------------- pH = 3.025 Charge balance - pe = 16.133 Adjusted to redox equilibrium + pe = 16.047 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 341 Density (g/cm³) = 1.02376 Volume (L) = 1.04415 @@ -2437,13 +2416,13 @@ H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 Activity of water = 0.973 Ionic strength (mol/kgw) = 9.763e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.607e+00 Temperature (°C) = 25.00 Pressure (atm) = 277.89 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 35 (136 overall) Total H = 1.108300e+02 Total O = 5.862318e+01 @@ -2456,39 +2435,32 @@ H2O(g) 0.05 1.127e+00 0.033 8.472e-02 9.124e-02 6.514e-03 OH- 1.370e-11 1.323e-11 -10.863 -10.878 -0.015 -3.15 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 17.85 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.847 -128.846 0.000 35.80 + CH4 0.000e+00 0.000e+00 -128.166 -128.165 0.000 35.80 C(4) 1.607e+00 CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 34.30 (CO2)2 4.246e-02 4.247e-02 -1.372 -1.372 0.000 68.61 HCO3- 9.763e-04 9.433e-04 -3.010 -3.025 -0.015 25.45 CO3-2 7.290e-11 6.355e-11 -10.137 -10.197 -0.060 -1.51 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.605 -41.605 0.000 28.48 -O(0) 7.164e-10 - O2 3.582e-10 3.583e-10 -9.446 -9.446 0.000 30.02 + H2 0.000e+00 0.000e+00 -41.435 -41.435 0.000 28.48 +O(0) 3.405e-10 + O2 1.702e-10 1.703e-10 -9.769 -9.769 0.000 30.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 278 atm) - CH4(g) -125.87 -128.85 -2.98 CH4 + CH4(g) -125.19 -128.17 -2.98 CH4 CO2(g) 1.82 0.18 -1.64 CO2 Pressure 276.8 atm, phi 0.238 - H2(g) -38.36 -41.60 -3.24 H2 + H2(g) -38.19 -41.43 -3.24 H2 H2O(g) -1.43 -0.01 1.42 H2O Pressure 1.1 atm, phi 0.033 - O2(g) -6.41 -9.45 -3.04 O2 + O2(g) -6.73 -9.77 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 26. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -2530,7 +2502,7 @@ H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 ----------------------------Description of solution---------------------------- pH = 3.003 Charge balance - pe = 16.153 Adjusted to redox equilibrium + pe = 16.068 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 360 Density (g/cm³) = 1.02723 Volume (L) = 1.04258 @@ -2538,11 +2510,11 @@ H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.028e-03 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.655e+00 Temperature (°C) = 25.00 Pressure (atm) = 350.70 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108178e+02 @@ -2557,39 +2529,32 @@ H2O(g) 0.16 1.455e+00 0.027 9.124e-02 9.730e-02 6.064e-03 OH- 1.380e-11 1.332e-11 -10.860 -10.876 -0.016 -2.93 H2O 5.551e+01 9.726e-01 1.744 -0.012 0.000 17.79 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.869 -128.869 0.000 35.87 + CH4 0.000e+00 0.000e+00 -128.188 -128.188 0.000 35.87 C(4) 1.655e+00 CO2 1.564e+00 1.565e+00 0.194 0.194 0.000 34.27 (CO2)2 4.492e-02 4.493e-02 -1.348 -1.347 0.000 68.54 HCO3- 1.028e-03 9.930e-04 -2.988 -3.003 -0.015 25.66 CO3-2 7.880e-11 6.850e-11 -10.103 -10.164 -0.061 -0.93 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.638 -41.638 0.000 28.46 -O(0) 7.165e-10 - O2 3.583e-10 3.583e-10 -9.446 -9.446 0.000 29.93 + H2 0.000e+00 0.000e+00 -41.468 -41.468 0.000 28.46 +O(0) 3.405e-10 + O2 1.703e-10 1.703e-10 -9.769 -9.769 0.000 29.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 351 atm) - CH4(g) -125.84 -128.87 -3.02 CH4 + CH4(g) -125.16 -128.19 -3.02 CH4 CO2(g) 1.88 0.19 -1.68 CO2 Pressure 349.2 atm, phi 0.215 - H2(g) -38.36 -41.64 -3.28 H2 + H2(g) -38.19 -41.47 -3.28 H2 H2O(g) -1.40 -0.01 1.39 H2O Pressure 1.5 atm, phi 0.027 - O2(g) -6.37 -9.45 -3.08 O2 + O2(g) -6.69 -9.77 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 27. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -2631,7 +2596,7 @@ H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 ----------------------------Description of solution---------------------------- pH = 2.976 Charge balance - pe = 16.178 Adjusted to redox equilibrium + pe = 16.092 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 384 Density (g/cm³) = 1.03147 Volume (L) = 1.04041 @@ -2639,11 +2604,11 @@ H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.094e-03 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.707e+00 Temperature (°C) = 25.00 Pressure (atm) = 442.66 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.108071e+02 @@ -2658,39 +2623,32 @@ H2O(g) 0.27 1.863e+00 0.023 9.730e-02 1.027e-01 5.386e-03 OH- 1.395e-11 1.345e-11 -10.855 -10.871 -0.016 -2.66 H2O 5.551e+01 9.718e-01 1.744 -0.012 0.000 17.73 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.900 -128.899 0.000 35.96 + CH4 0.000e+00 0.000e+00 -128.219 -128.218 0.000 35.96 C(4) 1.707e+00 CO2 1.611e+00 1.611e+00 0.207 0.207 0.000 34.23 (CO2)2 4.764e-02 4.765e-02 -1.322 -1.322 0.000 68.46 HCO3- 1.094e-03 1.055e-03 -2.961 -2.977 -0.016 25.91 CO3-2 8.669e-11 7.509e-11 -10.062 -10.124 -0.062 -0.24 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.680 -41.680 0.000 28.42 -O(0) 7.166e-10 - O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.83 + H2 0.000e+00 0.000e+00 -41.510 -41.510 0.000 28.42 +O(0) 3.406e-10 + O2 1.703e-10 1.703e-10 -9.769 -9.769 0.000 29.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 443 atm) - CH4(g) -125.82 -128.90 -3.08 CH4 + CH4(g) -125.13 -128.22 -3.08 CH4 CO2(g) 1.94 0.21 -1.74 CO2 Pressure 440.8 atm, phi 0.199 - H2(g) -38.36 -41.68 -3.32 H2 + H2(g) -38.19 -41.51 -3.32 H2 H2O(g) -1.38 -0.01 1.36 H2O Pressure 1.9 atm, phi 0.023 - O2(g) -6.32 -9.45 -3.13 O2 + O2(g) -6.64 -9.77 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 28. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -2732,7 +2690,7 @@ H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 ----------------------------Description of solution---------------------------- pH = 2.945 Charge balance - pe = 16.206 Adjusted to redox equilibrium + pe = 16.121 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 415 Density (g/cm³) = 1.03663 Volume (L) = 1.03747 @@ -2740,13 +2698,13 @@ H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.176e-03 Mass of water (kg) = 9.980e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.213e-09 Total CO2 (mol/kg) = 1.762e+00 Temperature (°C) = 25.00 Pressure (atm) = 558.75 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 (138 overall) + Iterations = 32 (133 overall) Total H = 1.107982e+02 Total O = 5.891645e+01 @@ -2759,39 +2717,32 @@ H2O(g) 0.37 2.361e+00 0.019 1.027e-01 1.071e-01 4.442e-03 OH- 1.418e-11 1.366e-11 -10.848 -10.865 -0.016 -2.33 H2O 5.551e+01 9.709e-01 1.744 -0.013 0.000 17.64 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.942 -128.941 0.000 36.07 + CH4 0.000e+00 0.000e+00 -128.261 -128.261 0.000 36.07 C(4) 1.762e+00 CO2 1.660e+00 1.660e+00 0.220 0.220 0.000 34.18 (CO2)2 5.057e-02 5.059e-02 -1.296 -1.296 0.000 68.35 HCO3- 1.176e-03 1.133e-03 -2.930 -2.946 -0.016 26.21 CO3-2 9.737e-11 8.398e-11 -10.012 -10.076 -0.064 0.59 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.733 -41.733 0.000 28.38 -O(0) 7.167e-10 - O2 3.583e-10 3.584e-10 -9.446 -9.446 0.000 29.70 + H2 0.000e+00 0.000e+00 -41.563 -41.563 0.000 28.38 +O(0) 3.406e-10 + O2 1.703e-10 1.703e-10 -9.769 -9.769 0.000 29.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 559 atm) - CH4(g) -125.78 -128.94 -3.16 CH4 + CH4(g) -125.10 -128.26 -3.16 CH4 CO2(g) 2.03 0.22 -1.81 CO2 Pressure 556.4 atm, phi 0.191 - H2(g) -38.35 -41.73 -3.38 H2 + H2(g) -38.18 -41.56 -3.38 H2 H2O(g) -1.34 -0.01 1.33 H2O Pressure 2.4 atm, phi 0.019 - O2(g) -6.26 -9.45 -3.19 O2 + O2(g) -6.58 -9.77 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 29. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -2833,7 +2784,7 @@ H2O(g) 0.47 2.960e+00 0.017 1.071e-01 1.103e-01 3.179e-03 ----------------------------Description of solution---------------------------- pH = 2.909 Charge balance - pe = 16.239 Adjusted to redox equilibrium + pe = 16.154 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 454 Density (g/cm³) = 1.04287 Volume (L) = 1.03356 @@ -2841,13 +2792,13 @@ H2O(g) 0.47 2.960e+00 0.017 1.071e-01 1.103e-01 3.179e-03 Activity of water = 0.970 Ionic strength (mol/kgw) = 1.280e-03 Mass of water (kg) = 9.980e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.213e-09 Total CO2 (mol/kg) = 1.818e+00 Temperature (°C) = 25.00 Pressure (atm) = 705.72 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 (138 overall) + Iterations = 41 (142 overall) Total H = 1.107918e+02 Total O = 5.902505e+01 @@ -2860,39 +2811,32 @@ H2O(g) 0.47 2.960e+00 0.017 1.071e-01 1.103e-01 3.179e-03 OH- 1.451e-11 1.395e-11 -10.838 -10.855 -0.017 -1.95 H2O 5.551e+01 9.700e-01 1.744 -0.013 0.000 17.54 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -128.999 -128.998 0.000 36.18 + CH4 0.000e+00 0.000e+00 -128.318 -128.317 0.000 36.18 C(4) 1.818e+00 CO2 1.710e+00 1.710e+00 0.233 0.233 0.000 34.11 (CO2)2 5.365e-02 5.367e-02 -1.270 -1.270 0.000 68.22 HCO3- 1.280e-03 1.232e-03 -2.893 -2.909 -0.017 26.56 CO3-2 1.121e-10 9.622e-11 -9.950 -10.017 -0.066 1.56 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.800 -41.800 0.000 28.34 -O(0) 7.167e-10 - O2 3.583e-10 3.585e-10 -9.446 -9.446 0.000 29.55 + H2 0.000e+00 0.000e+00 -41.630 -41.630 0.000 28.34 +O(0) 3.406e-10 + O2 1.703e-10 1.704e-10 -9.769 -9.769 0.000 29.55 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 706 atm) - CH4(g) -125.74 -129.00 -3.25 CH4 + CH4(g) -125.06 -128.32 -3.25 CH4 CO2(g) 2.13 0.23 -1.89 CO2 Pressure 702.8 atm, phi 0.191 - H2(g) -38.34 -41.80 -3.46 H2 + H2(g) -38.17 -41.63 -3.46 H2 H2O(g) -1.30 -0.01 1.28 H2O Pressure 3.0 atm, phi 0.017 - O2(g) -6.18 -9.45 -3.26 O2 + O2(g) -6.51 -9.77 -3.26 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 30. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -2934,7 +2878,7 @@ H2O(g) 0.56 3.666e+00 0.016 1.103e-01 1.118e-01 1.531e-03 ----------------------------Description of solution---------------------------- pH = 2.866 Charge balance - pe = 16.278 Adjusted to redox equilibrium + pe = 16.193 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 505 Density (g/cm³) = 1.05046 Volume (L) = 1.02838 @@ -2942,13 +2886,13 @@ H2O(g) 0.56 3.666e+00 0.016 1.103e-01 1.118e-01 1.531e-03 Activity of water = 0.969 Ionic strength (mol/kgw) = 1.414e-03 Mass of water (kg) = 9.980e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.213e-09 Total CO2 (mol/kg) = 1.873e+00 Temperature (°C) = 25.00 Pressure (atm) = 893.08 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 46 (147 overall) + Iterations = 52 (153 overall) Total H = 1.107888e+02 Total O = 5.913372e+01 @@ -2961,39 +2905,32 @@ H2O(g) 0.56 3.666e+00 0.016 1.103e-01 1.118e-01 1.531e-03 OH- 1.496e-11 1.436e-11 -10.825 -10.843 -0.018 -1.51 H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.42 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -129.076 -129.076 0.000 36.31 + CH4 0.000e+00 0.000e+00 -128.395 -128.395 0.000 36.31 C(4) 1.873e+00 CO2 1.759e+00 1.759e+00 0.245 0.245 0.000 34.03 (CO2)2 5.677e-02 5.679e-02 -1.246 -1.246 0.000 68.06 HCO3- 1.414e-03 1.359e-03 -2.849 -2.867 -0.017 26.97 CO3-2 1.330e-10 1.135e-10 -9.876 -9.945 -0.069 2.69 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.886 -41.886 0.000 28.28 -O(0) 7.167e-10 - O2 3.584e-10 3.585e-10 -9.446 -9.446 0.000 29.38 + H2 0.000e+00 0.000e+00 -41.715 -41.715 0.000 28.28 +O(0) 3.406e-10 + O2 1.703e-10 1.704e-10 -9.769 -9.769 0.000 29.38 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 893 atm) - CH4(g) -125.70 -129.08 -3.38 CH4 + CH4(g) -125.02 -128.39 -3.38 CH4 CO2(g) 2.25 0.25 -2.01 CO2 Pressure 889.4 atm, phi 0.201 - H2(g) -38.34 -41.89 -3.55 H2 + H2(g) -38.17 -41.72 -3.55 H2 H2O(g) -1.24 -0.01 1.23 H2O Pressure 3.7 atm, phi 0.016 - O2(g) -6.09 -9.45 -3.36 O2 + O2(g) -6.41 -9.77 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 31. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -3035,7 +2972,7 @@ H2O(g) 0.65 4.478e+00 0.015 1.118e-01 1.112e-01 -5.962e-04 ----------------------------Description of solution---------------------------- pH = 2.816 Charge balance - pe = 16.323 Adjusted to redox equilibrium + pe = 16.238 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 572 Density (g/cm³) = 1.05981 Volume (L) = 1.02144 @@ -3043,13 +2980,13 @@ H2O(g) 0.65 4.478e+00 0.015 1.118e-01 1.112e-01 -5.962e-04 Activity of water = 0.968 Ionic strength (mol/kgw) = 1.591e-03 Mass of water (kg) = 9.980e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.925e+00 Temperature (°C) = 25.00 Pressure (atm) = 1134.73 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 54 (155 overall) + Iterations = 53 (154 overall) Total H = 1.107900e+02 Total O = 5.923633e+01 @@ -3062,39 +2999,32 @@ H2O(g) 0.65 4.478e+00 0.015 1.118e-01 1.112e-01 -5.962e-04 OH- 1.558e-11 1.493e-11 -10.807 -10.826 -0.018 -0.99 H2O 5.551e+01 9.683e-01 1.744 -0.014 0.000 17.26 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -129.181 -129.181 0.000 36.45 + CH4 0.000e+00 0.000e+00 -128.500 -128.500 0.000 36.45 C(4) 1.925e+00 CO2 1.804e+00 1.804e+00 0.256 0.256 0.000 33.93 (CO2)2 5.971e-02 5.974e-02 -1.224 -1.224 0.000 67.87 HCO3- 1.591e-03 1.527e-03 -2.798 -2.816 -0.018 27.45 CO3-2 1.638e-10 1.387e-10 -9.786 -9.858 -0.072 4.01 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -41.996 -41.995 0.000 28.22 -O(0) 7.167e-10 - O2 3.584e-10 3.585e-10 -9.446 -9.446 0.000 29.18 + H2 0.000e+00 0.000e+00 -41.825 -41.825 0.000 28.22 +O(0) 3.406e-10 + O2 1.703e-10 1.704e-10 -9.769 -9.769 0.000 29.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1135 atm) - CH4(g) -125.65 -129.18 -3.54 CH4 + CH4(g) -124.96 -128.50 -3.54 CH4 CO2(g) 2.41 0.26 -2.15 CO2 Pressure 1130.2 atm, phi 0.226 - H2(g) -38.33 -42.00 -3.67 H2 + H2(g) -38.16 -41.83 -3.67 H2 H2O(g) -1.17 -0.01 1.16 H2O Pressure 4.5 atm, phi 0.015 - O2(g) -5.97 -9.45 -3.48 O2 + O2(g) -6.29 -9.77 -3.48 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 32. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using reaction 1. @@ -3136,7 +3066,7 @@ H2O(g) 0.73 5.375e+00 0.016 1.112e-01 1.079e-01 -3.372e-03 ----------------------------Description of solution---------------------------- pH = 2.756 Charge balance - pe = 16.377 Adjusted to redox equilibrium + pe = 16.292 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 663 Density (g/cm³) = 1.07179 Volume (L) = 1.01178 @@ -3144,11 +3074,11 @@ H2O(g) 0.73 5.375e+00 0.016 1.112e-01 1.079e-01 -3.372e-03 Activity of water = 0.968 Ionic strength (mol/kgw) = 1.831e-03 Mass of water (kg) = 9.980e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.213e-09 Total CO2 (mol/kg) = 1.966e+00 Temperature (°C) = 25.00 Pressure (atm) = 1452.23 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 (168 overall) Total H = 1.107967e+02 @@ -3163,26 +3093,26 @@ H2O(g) 0.73 5.375e+00 0.016 1.112e-01 1.079e-01 -3.372e-03 OH- 1.644e-11 1.572e-11 -10.784 -10.804 -0.020 -0.40 H2O 5.551e+01 9.676e-01 1.744 -0.014 0.000 17.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -129.327 -129.327 0.000 36.60 + CH4 0.000e+00 0.000e+00 -128.646 -128.646 0.000 36.60 C(4) 1.966e+00 CO2 1.840e+00 1.841e+00 0.265 0.265 0.000 33.81 (CO2)2 6.216e-02 6.218e-02 -1.207 -1.206 0.000 67.63 HCO3- 1.831e-03 1.752e-03 -2.737 -2.756 -0.019 28.01 CO3-2 2.117e-10 1.776e-10 -9.674 -9.751 -0.076 5.53 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.140 -42.140 0.000 28.15 -O(0) 7.167e-10 - O2 3.583e-10 3.585e-10 -9.446 -9.446 0.000 28.96 + H2 0.000e+00 0.000e+00 -41.970 -41.970 0.000 28.15 +O(0) 3.406e-10 + O2 1.703e-10 1.704e-10 -9.769 -9.769 0.000 28.96 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1452 atm) - CH4(g) -125.58 -129.33 -3.74 CH4 + CH4(g) -124.90 -128.65 -3.74 CH4 CO2(g) 2.60 0.26 -2.34 CO2 Pressure 1446.9 atm, phi 0.278 - H2(g) -38.31 -42.14 -3.83 H2 + H2(g) -38.14 -41.97 -3.83 H2 H2O(g) -1.08 -0.01 1.06 H2O Pressure 5.4 atm, phi 0.016 - O2(g) -5.81 -9.45 -3.64 O2 + O2(g) -6.13 -9.77 -3.64 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3209,8 +3139,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. Using solution 1. Using gas phase 1. Using temperature 2. @@ -3253,7 +3181,7 @@ H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 ----------------------------Description of solution---------------------------- pH = 6.632 Charge balance - pe = 9.262 Adjusted to redox equilibrium + pe = 9.227 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 0 Density (g/cm³) = 0.98799 Volume (L) = 1.01207 @@ -3278,8 +3206,8 @@ H2O(g) -0.92 1.216e-01 0.998 0.000e+00 4.591e-03 4.591e-03 OH- 2.347e-07 2.346e-07 -6.629 -6.630 -0.000 -3.83 H+ 2.335e-07 2.334e-07 -6.632 -6.632 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.23 -H(0) 1.838e-35 - H2 9.189e-36 9.189e-36 -35.037 -35.037 0.000 28.59 +H(0) 2.155e-35 + H2 1.077e-35 1.077e-35 -34.968 -34.968 0.000 28.59 O(0) 2.744e-15 O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 31.93 @@ -3287,7 +3215,7 @@ O(0) 2.744e-15 Phase SI** log IAP log K(323 K, 0 atm) - H2(g) -31.90 -35.04 -3.14 H2 + H2(g) -31.83 -34.97 -3.14 H2 H2O(g) -0.92 -0.00 0.92 H2O Pressure 0.1 atm, phi 0.998 O2(g) -11.83 -14.86 -3.03 O2 @@ -3338,7 +3266,7 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 ----------------------------Description of solution---------------------------- pH = 3.402 Charge balance - pe = 12.495 Adjusted to redox equilibrium + pe = 12.461 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 205 Density (g/cm³) = 0.99137 Volume (L) = 1.02222 @@ -3365,26 +3293,26 @@ H2O(g) -0.85 1.400e-01 0.872 4.591e-03 5.717e-03 1.126e-03 OH- 1.426e-10 1.392e-10 -9.846 -9.856 -0.011 -3.83 H2O 5.551e+01 9.948e-01 1.744 -0.002 0.000 18.22 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.551 -106.551 0.000 37.34 + CH4 0.000e+00 0.000e+00 -106.285 -106.285 0.000 37.34 C(4) 3.070e-01 CO2 2.998e-01 2.998e-01 -0.523 -0.523 0.000 35.64 (CO2)2 3.375e-03 3.375e-03 -2.472 -2.472 0.000 71.28 HCO3- 4.059e-04 3.963e-04 -3.392 -3.402 -0.010 25.62 CO3-2 7.490e-11 6.807e-11 -10.126 -10.167 -0.042 -3.09 -H(0) 1.781e-35 - H2 8.907e-36 8.908e-36 -35.050 -35.050 0.000 28.58 -O(0) 2.799e-15 - O2 1.399e-15 1.400e-15 -14.854 -14.854 0.000 31.89 +H(0) 2.076e-35 + H2 1.038e-35 1.038e-35 -34.984 -34.984 0.000 28.58 +O(0) 2.833e-15 + O2 1.416e-15 1.416e-15 -14.849 -14.849 0.000 31.89 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 17 atm) - CH4(g) -103.58 -106.55 -2.97 CH4 + CH4(g) -103.32 -106.28 -2.97 CH4 CO2(g) 1.20 -0.52 -1.72 CO2 Pressure 17.0 atm, phi 0.928 - H2(g) -31.91 -35.05 -3.14 H2 + H2(g) -31.84 -34.98 -3.14 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.1 atm, phi 0.872 - O2(g) -11.82 -14.85 -3.04 O2 + O2(g) -11.81 -14.85 -3.04 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3433,7 +3361,7 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 ----------------------------Description of solution---------------------------- pH = 3.277 Charge balance - pe = 2.454 Adjusted to redox equilibrium + pe = 2.499 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 269 Density (g/cm³) = 0.99409 Volume (L) = 1.03007 @@ -3459,27 +3387,27 @@ H2O(g) -0.79 1.615e-01 0.761 5.717e-03 7.178e-03 1.461e-03 H+ 5.432e-04 5.288e-04 -3.265 -3.277 -0.012 0.00 OH- 1.083e-10 1.053e-10 -9.965 -9.978 -0.012 -3.84 H2O 5.551e+01 9.909e-01 1.744 -0.004 0.000 18.21 -C(-4) 1.040e-25 - CH4 1.040e-25 1.040e-25 -24.983 -24.983 0.000 37.35 +C(-4) 4.473e-26 + CH4 4.473e-26 4.474e-26 -25.349 -25.349 0.000 37.35 C(4) 5.478e-01 CO2 5.265e-01 5.265e-01 -0.279 -0.279 0.000 35.62 (CO2)2 1.041e-02 1.041e-02 -1.983 -1.983 0.000 71.25 HCO3- 5.432e-04 5.284e-04 -3.265 -3.277 -0.012 25.68 CO3-2 7.726e-11 6.922e-11 -10.112 -10.160 -0.048 -2.93 -H(0) 3.765e-15 - H2 1.883e-15 1.883e-15 -14.725 -14.725 0.000 28.57 +H(0) 3.050e-15 + H2 1.525e-15 1.525e-15 -14.817 -14.817 0.000 28.57 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.521 -55.521 0.000 31.85 + O2 0.000e+00 0.000e+00 -55.200 -55.200 0.000 31.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 33 atm) - CH4(g) -22.00 -24.98 -2.98 CH4 + CH4(g) -22.37 -25.35 -2.98 CH4 CO2(g) 1.45 -0.28 -1.73 CO2 Pressure 32.7 atm, phi 0.864 - H2(g) -11.57 -14.73 -3.15 H2 + H2(g) -11.67 -14.82 -3.15 H2 H2O(g) -0.91 -0.00 0.91 H2O Pressure 0.2 atm, phi 0.761 - O2(g) -52.47 -55.52 -3.05 O2 + O2(g) -52.15 -55.20 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3528,7 +3456,7 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 ----------------------------Description of solution---------------------------- pH = 3.215 Charge balance - pe = 2.643 Adjusted to redox equilibrium + pe = 2.412 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 307 Density (g/cm³) = 0.99620 Volume (L) = 1.03584 @@ -3554,27 +3482,27 @@ H2O(g) -0.73 1.861e-01 0.665 7.178e-03 9.044e-03 1.866e-03 H+ 6.276e-04 6.099e-04 -3.202 -3.215 -0.012 0.00 OH- 9.491e-11 9.211e-11 -10.023 -10.036 -0.013 -3.86 H2O 5.551e+01 9.879e-01 1.744 -0.005 0.000 18.20 -C(-4) 1.291e-26 - CH4 1.291e-26 1.291e-26 -25.889 -25.889 0.000 37.36 +C(-4) 9.033e-25 + CH4 9.033e-25 9.034e-25 -24.044 -24.044 0.000 37.36 C(4) 7.286e-01 CO2 6.920e-01 6.921e-01 -0.160 -0.160 0.000 35.61 (CO2)2 1.798e-02 1.798e-02 -1.745 -1.745 0.000 71.22 HCO3- 6.276e-04 6.094e-04 -3.202 -3.215 -0.013 25.74 CO3-2 7.904e-11 7.026e-11 -10.102 -10.153 -0.051 -2.79 -H(0) 2.063e-15 - H2 1.032e-15 1.032e-15 -14.986 -14.986 0.000 28.57 +H(0) 5.968e-15 + H2 2.984e-15 2.984e-15 -14.525 -14.525 0.000 28.57 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -55.013 -55.013 0.000 31.82 + O2 0.000e+00 0.000e+00 -55.798 -55.798 0.000 31.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 47 atm) - CH4(g) -22.90 -25.89 -2.99 CH4 + CH4(g) -21.06 -24.04 -2.99 CH4 CO2(g) 1.58 -0.16 -1.74 CO2 Pressure 46.7 atm, phi 0.809 - H2(g) -11.83 -14.99 -3.16 H2 + H2(g) -11.37 -14.53 -3.16 H2 H2O(g) -0.91 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.665 - O2(g) -51.96 -55.01 -3.05 O2 + O2(g) -52.74 -55.80 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3623,7 +3551,7 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 ----------------------------Description of solution---------------------------- pH = 3.178 Charge balance - pe = 12.681 Adjusted to redox equilibrium + pe = 12.793 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 330 Density (g/cm³) = 0.99780 Volume (L) = 1.03988 @@ -3637,7 +3565,7 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 Pressure (atm) = 59.15 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 28 Total H = 1.109897e+02 Total O = 5.721235e+01 @@ -3650,26 +3578,26 @@ H2O(g) -0.67 2.136e-01 0.583 9.044e-03 1.139e-02 2.342e-03 OH- 8.811e-11 8.541e-11 -10.055 -10.068 -0.014 -3.87 H2O 5.551e+01 9.858e-01 1.744 -0.006 0.000 18.19 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.840 -105.840 0.000 37.37 + CH4 0.000e+00 0.000e+00 -106.739 -106.739 0.000 37.37 C(4) 8.589e-01 CO2 8.091e-01 8.092e-01 -0.092 -0.092 0.000 35.60 (CO2)2 2.458e-02 2.458e-02 -1.609 -1.609 0.000 71.19 HCO3- 6.831e-04 6.625e-04 -3.166 -3.179 -0.013 25.79 CO3-2 8.045e-11 7.117e-11 -10.094 -10.148 -0.053 -2.68 -H(0) 2.022e-35 - H2 1.011e-35 1.011e-35 -34.995 -34.995 0.000 28.56 -O(0) 1.963e-15 - O2 9.815e-16 9.816e-16 -15.008 -15.008 0.000 31.79 +H(0) 1.205e-35 + H2 6.024e-36 6.025e-36 -35.220 -35.220 0.000 28.56 +O(0) 7.600e-15 + O2 3.800e-15 3.800e-15 -14.420 -14.420 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 59 atm) - CH4(g) -102.84 -105.84 -2.99 CH4 + CH4(g) -103.74 -106.74 -2.99 CH4 CO2(g) 1.65 -0.09 -1.74 CO2 Pressure 58.9 atm, phi 0.763 - H2(g) -31.83 -35.00 -3.16 H2 + H2(g) -32.06 -35.22 -3.16 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.583 - O2(g) -11.95 -15.01 -3.06 O2 + O2(g) -11.36 -14.42 -3.06 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3718,7 +3646,7 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 ----------------------------Description of solution---------------------------- pH = 3.156 Charge balance - pe = 12.723 Adjusted to redox equilibrium + pe = 12.850 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 346 Density (g/cm³) = 0.99898 Volume (L) = 1.04261 @@ -3745,26 +3673,26 @@ H2O(g) -0.61 2.437e-01 0.514 1.139e-02 1.427e-02 2.881e-03 OH- 8.429e-11 8.164e-11 -10.074 -10.088 -0.014 -3.88 H2O 5.551e+01 9.843e-01 1.744 -0.007 0.000 18.18 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.961 -105.961 0.000 37.37 + CH4 0.000e+00 0.000e+00 -106.978 -106.978 0.000 37.37 C(4) 9.501e-01 CO2 8.899e-01 8.900e-01 -0.051 -0.051 0.000 35.58 (CO2)2 2.973e-02 2.974e-02 -1.527 -1.527 0.000 71.17 HCO3- 7.202e-04 6.979e-04 -3.143 -3.156 -0.014 25.83 CO3-2 8.158e-11 7.195e-11 -10.088 -10.143 -0.055 -2.58 -H(0) 1.826e-35 - H2 9.132e-36 9.134e-36 -35.039 -35.039 0.000 28.55 -O(0) 2.350e-15 - O2 1.175e-15 1.175e-15 -14.930 -14.930 0.000 31.77 +H(0) 1.017e-35 + H2 5.084e-36 5.085e-36 -35.294 -35.294 0.000 28.55 +O(0) 1.042e-14 + O2 5.211e-15 5.212e-15 -14.283 -14.283 0.000 31.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 69 atm) - CH4(g) -102.96 -105.96 -3.00 CH4 + CH4(g) -103.98 -106.98 -3.00 CH4 CO2(g) 1.70 -0.05 -1.75 CO2 Pressure 69.2 atm, phi 0.724 - H2(g) -31.87 -35.04 -3.17 H2 + H2(g) -32.13 -35.29 -3.17 H2 H2O(g) -0.90 -0.01 0.90 H2O Pressure 0.2 atm, phi 0.514 - O2(g) -11.86 -14.93 -3.07 O2 + O2(g) -11.22 -14.28 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3813,7 +3741,7 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 12.654 Adjusted to redox equilibrium + pe = 12.763 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 357 Density (g/cm³) = 0.99985 Volume (L) = 1.04438 @@ -3840,26 +3768,26 @@ H2O(g) -0.56 2.762e-01 0.456 1.427e-02 1.774e-02 3.477e-03 OH- 8.202e-11 7.941e-11 -10.086 -10.100 -0.014 -3.89 H2O 5.551e+01 9.833e-01 1.744 -0.007 0.000 18.17 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.271 -105.271 0.000 37.38 + CH4 0.000e+00 0.000e+00 -106.138 -106.138 0.000 37.38 C(4) 1.013e+00 CO2 9.448e-01 9.449e-01 -0.025 -0.025 0.000 35.58 (CO2)2 3.351e-02 3.352e-02 -1.475 -1.475 0.000 71.15 HCO3- 7.453e-04 7.219e-04 -3.128 -3.142 -0.014 25.86 CO3-2 8.247e-11 7.259e-11 -10.084 -10.139 -0.055 -2.50 -H(0) 2.659e-35 - H2 1.330e-35 1.330e-35 -34.876 -34.876 0.000 28.55 -O(0) 1.088e-15 - O2 5.440e-16 5.441e-16 -15.264 -15.264 0.000 31.75 +H(0) 1.614e-35 + H2 8.068e-36 8.069e-36 -35.093 -35.093 0.000 28.55 +O(0) 4.062e-15 + O2 2.031e-15 2.031e-15 -14.692 -14.692 0.000 31.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 78 atm) - CH4(g) -102.26 -105.27 -3.01 CH4 + CH4(g) -103.13 -106.14 -3.01 CH4 CO2(g) 1.73 -0.02 -1.76 CO2 Pressure 77.6 atm, phi 0.693 - H2(g) -31.70 -34.88 -3.17 H2 + H2(g) -31.92 -35.09 -3.17 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.456 - O2(g) -12.19 -15.26 -3.07 O2 + O2(g) -11.62 -14.69 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3908,7 +3836,7 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 ----------------------------Description of solution---------------------------- pH = 3.131 Charge balance - pe = 2.402 Adjusted to redox equilibrium + pe = 12.921 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 364 Density (g/cm³) = 1.00049 Volume (L) = 1.04551 @@ -3922,7 +3850,7 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 Pressure (atm) = 84.81 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 + Iterations = 31 Total H = 1.109687e+02 Total O = 5.759384e+01 @@ -3934,27 +3862,27 @@ H2O(g) -0.51 3.107e-01 0.407 1.774e-02 2.186e-02 4.119e-03 H+ 7.626e-04 7.391e-04 -3.118 -3.131 -0.014 0.00 OH- 8.063e-11 7.803e-11 -10.094 -10.108 -0.014 -3.90 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.17 -C(-4) 6.907e-24 - CH4 6.907e-24 6.908e-24 -23.161 -23.161 0.000 37.38 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -107.312 -107.312 0.000 37.38 C(4) 1.055e+00 CO2 9.820e-01 9.821e-01 -0.008 -0.008 0.000 35.57 (CO2)2 3.620e-02 3.621e-02 -1.441 -1.441 0.000 71.14 HCO3- 7.626e-04 7.384e-04 -3.118 -3.132 -0.014 25.88 CO3-2 8.319e-11 7.312e-11 -10.080 -10.136 -0.056 -2.44 -H(0) 8.826e-15 - H2 4.413e-15 4.414e-15 -14.355 -14.355 0.000 28.55 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -56.313 -56.313 0.000 31.74 +H(0) 8.088e-36 + H2 4.044e-36 4.045e-36 -35.393 -35.393 0.000 28.55 +O(0) 1.592e-14 + O2 7.962e-15 7.964e-15 -14.099 -14.099 0.000 31.74 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 85 atm) - CH4(g) -20.15 -23.16 -3.01 CH4 + CH4(g) -104.30 -107.31 -3.01 CH4 CO2(g) 1.75 -0.01 -1.76 CO2 Pressure 84.5 atm, phi 0.668 - H2(g) -11.18 -14.36 -3.18 H2 + H2(g) -32.22 -35.39 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.407 - O2(g) -53.24 -56.31 -3.07 O2 + O2(g) -11.03 -14.10 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4003,7 +3931,7 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 ----------------------------Description of solution---------------------------- pH = 3.125 Charge balance - pe = 12.650 Adjusted to redox equilibrium + pe = 12.956 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 369 Density (g/cm³) = 1.00098 Volume (L) = 1.04621 @@ -4017,7 +3945,7 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 Pressure (atm) = 90.49 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 54 + Iterations = 34 Total H = 1.109591e+02 Total O = 5.764790e+01 @@ -4030,26 +3958,26 @@ H2O(g) -0.46 3.475e-01 0.365 2.186e-02 2.666e-02 4.799e-03 OH- 7.974e-11 7.715e-11 -10.098 -10.113 -0.014 -3.90 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.082 -105.082 0.000 37.38 + CH4 0.000e+00 0.000e+00 -107.531 -107.531 0.000 37.38 C(4) 1.085e+00 CO2 1.008e+00 1.008e+00 0.003 0.003 0.000 35.56 (CO2)2 3.812e-02 3.813e-02 -1.419 -1.419 0.000 71.12 HCO3- 7.747e-04 7.500e-04 -3.111 -3.125 -0.014 25.90 CO3-2 8.376e-11 7.356e-11 -10.077 -10.133 -0.056 -2.39 -H(0) 2.889e-35 - H2 1.445e-35 1.445e-35 -34.840 -34.840 0.000 28.54 -O(0) 8.968e-16 - O2 4.484e-16 4.485e-16 -15.348 -15.348 0.000 31.72 +H(0) 7.055e-36 + H2 3.527e-36 3.528e-36 -35.453 -35.452 0.000 28.54 +O(0) 2.068e-14 + O2 1.034e-14 1.034e-14 -13.985 -13.985 0.000 31.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 90 atm) - CH4(g) -102.07 -105.08 -3.01 CH4 + CH4(g) -104.52 -107.53 -3.01 CH4 CO2(g) 1.77 0.00 -1.76 CO2 Pressure 90.1 atm, phi 0.648 - H2(g) -31.66 -34.84 -3.18 H2 + H2(g) -32.27 -35.45 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.3 atm, phi 0.365 - O2(g) -12.27 -15.35 -3.08 O2 + O2(g) -10.91 -13.99 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4098,7 +4026,7 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 ----------------------------Description of solution---------------------------- pH = 3.120 Charge balance - pe = 12.901 Adjusted to redox equilibrium + pe = 12.993 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 373 Density (g/cm³) = 1.00135 Volume (L) = 1.04665 @@ -4125,26 +4053,26 @@ H2O(g) -0.41 3.869e-01 0.329 2.666e-02 3.217e-02 5.510e-03 OH- 7.914e-11 7.655e-11 -10.102 -10.116 -0.014 -3.91 H2O 5.551e+01 9.819e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.050 -107.050 0.000 37.39 + CH4 0.000e+00 0.000e+00 -107.784 -107.784 0.000 37.39 C(4) 1.106e+00 CO2 1.026e+00 1.026e+00 0.011 0.011 0.000 35.56 (CO2)2 3.954e-02 3.955e-02 -1.403 -1.403 0.000 71.11 HCO3- 7.838e-04 7.586e-04 -3.106 -3.120 -0.014 25.92 CO3-2 8.424e-11 7.393e-11 -10.074 -10.131 -0.057 -2.34 -H(0) 9.229e-36 - H2 4.615e-36 4.615e-36 -35.336 -35.336 0.000 28.54 -O(0) 8.699e-15 - O2 4.350e-15 4.351e-15 -14.362 -14.361 0.000 31.71 +H(0) 6.048e-36 + H2 3.024e-36 3.025e-36 -35.519 -35.519 0.000 28.54 +O(0) 2.785e-14 + O2 1.392e-14 1.393e-14 -13.856 -13.856 0.000 31.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 95 atm) - CH4(g) -104.03 -107.05 -3.02 CH4 + CH4(g) -104.77 -107.78 -3.02 CH4 CO2(g) 1.78 0.01 -1.77 CO2 Pressure 94.9 atm, phi 0.630 - H2(g) -32.16 -35.34 -3.18 H2 + H2(g) -32.34 -35.52 -3.18 H2 H2O(g) -0.90 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.329 - O2(g) -11.28 -14.36 -3.08 O2 + O2(g) -10.78 -13.86 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4193,7 +4121,7 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 ----------------------------Description of solution---------------------------- pH = 3.116 Charge balance - pe = 12.991 Adjusted to redox equilibrium + pe = 12.962 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 376 Density (g/cm³) = 1.00168 Volume (L) = 1.04693 @@ -4220,26 +4148,26 @@ H2O(g) -0.37 4.298e-01 0.297 3.217e-02 3.841e-02 6.243e-03 OH- 7.869e-11 7.611e-11 -10.104 -10.119 -0.014 -3.91 H2O 5.551e+01 9.816e-01 1.744 -0.008 0.000 18.16 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.730 -107.730 0.000 37.39 + CH4 0.000e+00 0.000e+00 -107.503 -107.503 0.000 37.39 C(4) 1.123e+00 CO2 1.041e+00 1.041e+00 0.017 0.017 0.000 35.55 (CO2)2 4.066e-02 4.067e-02 -1.391 -1.391 0.000 71.10 HCO3- 7.911e-04 7.656e-04 -3.102 -3.116 -0.014 25.94 CO3-2 8.468e-11 7.427e-11 -10.072 -10.129 -0.057 -2.30 -H(0) 6.199e-36 - H2 3.100e-36 3.100e-36 -35.509 -35.509 0.000 28.54 -O(0) 1.910e-14 - O2 9.552e-15 9.553e-15 -14.020 -14.020 0.000 31.70 +H(0) 7.063e-36 + H2 3.532e-36 3.532e-36 -35.452 -35.452 0.000 28.54 +O(0) 2.023e-14 + O2 1.012e-14 1.012e-14 -13.995 -13.995 0.000 31.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 100 atm) - CH4(g) -104.71 -107.73 -3.02 CH4 + CH4(g) -104.48 -107.50 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 99.3 atm, phi 0.615 - H2(g) -32.33 -35.51 -3.18 H2 + H2(g) -32.27 -35.45 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.4 atm, phi 0.297 - O2(g) -10.94 -14.02 -3.08 O2 + O2(g) -10.91 -13.99 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4288,7 +4216,7 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 ----------------------------Description of solution---------------------------- pH = 3.112 Charge balance - pe = 12.971 Adjusted to redox equilibrium + pe = 12.878 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 379 Density (g/cm³) = 1.00199 Volume (L) = 1.04712 @@ -4315,26 +4243,26 @@ H2O(g) -0.32 4.775e-01 0.268 3.841e-02 4.540e-02 6.987e-03 OH- 7.834e-11 7.576e-11 -10.106 -10.121 -0.015 -3.92 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.544 -107.544 0.000 37.39 + CH4 0.000e+00 0.000e+00 -106.798 -106.798 0.000 37.39 C(4) 1.137e+00 CO2 1.053e+00 1.053e+00 0.023 0.023 0.000 35.55 (CO2)2 4.165e-02 4.166e-02 -1.380 -1.380 0.000 71.09 HCO3- 7.977e-04 7.718e-04 -3.098 -3.112 -0.014 25.96 CO3-2 8.511e-11 7.462e-11 -10.070 -10.127 -0.057 -2.26 -H(0) 6.854e-36 - H2 3.427e-36 3.428e-36 -35.465 -35.465 0.000 28.54 -O(0) 1.548e-14 - O2 7.742e-15 7.744e-15 -14.111 -14.111 0.000 31.69 +H(0) 1.053e-35 + H2 5.265e-36 5.266e-36 -35.279 -35.278 0.000 28.54 +O(0) 9.018e-15 + O2 4.509e-15 4.510e-15 -14.346 -14.346 0.000 31.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 104 atm) - CH4(g) -104.52 -107.54 -3.02 CH4 + CH4(g) -103.78 -106.80 -3.02 CH4 CO2(g) 1.79 0.02 -1.77 CO2 Pressure 103.7 atm, phi 0.599 - H2(g) -32.28 -35.47 -3.18 H2 + H2(g) -32.09 -35.28 -3.18 H2 H2O(g) -0.89 -0.01 0.89 H2O Pressure 0.5 atm, phi 0.268 - O2(g) -11.03 -14.11 -3.08 O2 + O2(g) -11.26 -14.35 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4383,7 +4311,7 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 ----------------------------Description of solution---------------------------- pH = 3.109 Charge balance - pe = 12.832 Adjusted to redox equilibrium + pe = 12.934 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 381 Density (g/cm³) = 1.00231 Volume (L) = 1.04725 @@ -4397,7 +4325,7 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 Pressure (atm) = 109.16 Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 + Iterations = 33 Total H = 1.109062e+02 Total O = 5.775348e+01 @@ -4410,26 +4338,26 @@ H2O(g) -0.27 5.320e-01 0.241 4.540e-02 5.313e-02 7.732e-03 OH- 7.802e-11 7.544e-11 -10.108 -10.122 -0.015 -3.92 H2O 5.551e+01 9.811e-01 1.744 -0.008 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.401 -106.401 0.000 37.39 + CH4 0.000e+00 0.000e+00 -107.216 -107.216 0.000 37.39 C(4) 1.151e+00 CO2 1.065e+00 1.065e+00 0.027 0.028 0.000 35.54 (CO2)2 4.261e-02 4.262e-02 -1.371 -1.370 0.000 71.08 HCO3- 8.043e-04 7.781e-04 -3.095 -3.109 -0.014 25.97 CO3-2 8.560e-11 7.500e-11 -10.068 -10.125 -0.057 -2.22 -H(0) 1.315e-35 - H2 6.574e-36 6.575e-36 -35.182 -35.182 0.000 28.54 -O(0) 4.165e-15 - O2 2.083e-15 2.083e-15 -14.681 -14.681 0.000 31.68 +H(0) 8.226e-36 + H2 4.113e-36 4.114e-36 -35.386 -35.386 0.000 28.54 +O(0) 1.463e-14 + O2 7.314e-15 7.316e-15 -14.136 -14.136 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 109 atm) - CH4(g) -103.38 -106.40 -3.03 CH4 + CH4(g) -104.19 -107.22 -3.03 CH4 CO2(g) 1.80 0.03 -1.77 CO2 Pressure 108.6 atm, phi 0.583 - H2(g) -32.00 -35.18 -3.19 H2 + H2(g) -32.20 -35.39 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.5 atm, phi 0.241 - O2(g) -11.60 -14.68 -3.09 O2 + O2(g) -11.05 -14.14 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4478,7 +4406,7 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 ----------------------------Description of solution---------------------------- pH = 3.105 Charge balance - pe = 12.852 Adjusted to redox equilibrium + pe = 12.712 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 384 Density (g/cm³) = 1.00268 Volume (L) = 1.04734 @@ -4486,7 +4414,7 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.115e-04 Mass of water (kg) = 9.989e-01 - Total alkalinity (eq/kg) = 1.222e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.166e+00 Temperature (°C) = 50.00 Pressure (atm) = 115.10 @@ -4505,26 +4433,26 @@ H2O(g) -0.22 5.960e-01 0.216 5.313e-02 6.160e-02 8.464e-03 OH- 7.771e-11 7.513e-11 -10.110 -10.124 -0.015 -3.93 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.14 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.526 -106.526 0.000 37.40 + CH4 0.000e+00 0.000e+00 -105.406 -105.406 0.000 37.40 C(4) 1.166e+00 CO2 1.078e+00 1.078e+00 0.033 0.033 0.000 35.54 (CO2)2 4.362e-02 4.363e-02 -1.360 -1.360 0.000 71.07 HCO3- 8.115e-04 7.850e-04 -3.091 -3.105 -0.014 25.99 CO3-2 8.617e-11 7.547e-11 -10.065 -10.122 -0.058 -2.16 -H(0) 1.215e-35 - H2 6.074e-36 6.075e-36 -35.217 -35.216 0.000 28.53 -O(0) 4.819e-15 - O2 2.410e-15 2.410e-15 -14.618 -14.618 0.000 31.67 +H(0) 2.315e-35 + H2 1.158e-35 1.158e-35 -34.936 -34.936 0.000 28.53 +O(0) 1.825e-15 + O2 9.123e-16 9.124e-16 -15.040 -15.040 0.000 31.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 115 atm) - CH4(g) -103.50 -106.53 -3.03 CH4 + CH4(g) -102.38 -105.41 -3.03 CH4 CO2(g) 1.81 0.03 -1.78 CO2 Pressure 114.5 atm, phi 0.564 - H2(g) -32.03 -35.22 -3.19 H2 + H2(g) -31.75 -34.94 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.6 atm, phi 0.216 - O2(g) -11.53 -14.62 -3.09 O2 + O2(g) -11.95 -15.04 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4573,7 +4501,7 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 12.941 Adjusted to redox equilibrium + pe = 2.403 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 388 Density (g/cm³) = 1.00313 Volume (L) = 1.04741 @@ -4581,13 +4509,13 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.198e-04 Mass of water (kg) = 9.987e-01 - Total alkalinity (eq/kg) = 1.221e-09 + Total alkalinity (eq/kg) = 1.223e-09 Total CO2 (mol/kg) = 1.182e+00 Temperature (°C) = 50.00 Pressure (atm) = 122.58 - Electrical balance (eq) = -1.220e-09 + Electrical balance (eq) = -1.221e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 25 + Iterations = 34 Total H = 1.108709e+02 Total O = 5.779678e+01 @@ -4599,27 +4527,27 @@ H2O(g) -0.17 6.730e-01 0.192 6.160e-02 7.077e-02 9.169e-03 H+ 8.198e-04 7.938e-04 -3.086 -3.100 -0.014 0.00 OH- 7.740e-11 7.482e-11 -10.111 -10.126 -0.015 -3.93 H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.14 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.201 -107.201 0.000 37.40 +C(-4) 1.272e-23 + CH4 1.272e-23 1.273e-23 -22.895 -22.895 0.000 37.40 C(4) 1.182e+00 CO2 1.092e+00 1.092e+00 0.038 0.038 0.000 35.53 (CO2)2 4.476e-02 4.477e-02 -1.349 -1.349 0.000 71.05 HCO3- 8.198e-04 7.930e-04 -3.086 -3.101 -0.014 26.02 CO3-2 8.689e-11 7.606e-11 -10.061 -10.119 -0.058 -2.10 -H(0) 8.166e-36 - H2 4.083e-36 4.084e-36 -35.389 -35.389 0.000 28.53 -O(0) 1.051e-14 - O2 5.253e-15 5.254e-15 -14.280 -14.280 0.000 31.65 +H(0) 9.736e-15 + H2 4.868e-15 4.869e-15 -14.313 -14.313 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -56.294 -56.294 0.000 31.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 123 atm) - CH4(g) -104.17 -107.20 -3.03 CH4 + CH4(g) -19.86 -22.90 -3.03 CH4 CO2(g) 1.82 0.04 -1.78 CO2 Pressure 121.9 atm, phi 0.542 - H2(g) -32.20 -35.39 -3.19 H2 + H2(g) -11.12 -14.31 -3.19 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.7 atm, phi 0.192 - O2(g) -11.19 -14.28 -3.09 O2 + O2(g) -53.20 -56.29 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4668,7 +4596,7 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 ----------------------------Description of solution---------------------------- pH = 3.095 Charge balance - pe = 13.004 Adjusted to redox equilibrium + pe = 2.132 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 392 Density (g/cm³) = 1.00368 Volume (L) = 1.04745 @@ -4676,13 +4604,13 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.298e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.222e-09 + Total alkalinity (eq/kg) = 1.223e-09 Total CO2 (mol/kg) = 1.201e+00 Temperature (°C) = 50.00 Pressure (atm) = 132.16 - Electrical balance (eq) = -1.220e-09 + Electrical balance (eq) = -1.222e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 26 Total H = 1.108512e+02 Total O = 5.782314e+01 @@ -4694,27 +4622,27 @@ H2O(g) -0.12 7.673e-01 0.170 7.077e-02 8.060e-02 9.828e-03 H+ 8.298e-04 8.033e-04 -3.081 -3.095 -0.014 0.00 OH- 7.709e-11 7.451e-11 -10.113 -10.128 -0.015 -3.94 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.13 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.663 -107.662 0.000 37.41 +C(-4) 2.042e-21 + CH4 2.042e-21 2.042e-21 -20.690 -20.690 0.000 37.41 C(4) 1.201e+00 CO2 1.108e+00 1.108e+00 0.044 0.044 0.000 35.52 (CO2)2 4.606e-02 4.607e-02 -1.337 -1.337 0.000 71.03 HCO3- 8.298e-04 8.024e-04 -3.081 -3.096 -0.015 26.06 CO3-2 8.782e-11 7.681e-11 -10.056 -10.115 -0.058 -2.01 -H(0) 6.194e-36 - H2 3.097e-36 3.098e-36 -35.509 -35.509 0.000 28.53 -O(0) 1.790e-14 - O2 8.951e-15 8.953e-15 -14.048 -14.048 0.000 31.63 +H(0) 3.429e-14 + H2 1.714e-14 1.715e-14 -13.766 -13.766 0.000 28.53 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.396 -57.396 0.000 31.63 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 132 atm) - CH4(g) -104.62 -107.66 -3.04 CH4 + CH4(g) -17.65 -20.69 -3.04 CH4 CO2(g) 1.83 0.04 -1.79 CO2 Pressure 131.4 atm, phi 0.516 - H2(g) -32.31 -35.51 -3.20 H2 + H2(g) -10.57 -13.77 -3.20 H2 H2O(g) -0.89 -0.01 0.88 H2O Pressure 0.8 atm, phi 0.170 - O2(g) -10.95 -14.05 -3.10 O2 + O2(g) -54.30 -57.40 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4763,7 +4691,7 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 ----------------------------Description of solution---------------------------- pH = 3.089 Charge balance - pe = 13.053 Adjusted to redox equilibrium + pe = 2.038 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 398 Density (g/cm³) = 1.00438 Volume (L) = 1.04745 @@ -4771,11 +4699,11 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.417e-04 Mass of water (kg) = 9.983e-01 - Total alkalinity (eq/kg) = 1.222e-09 + Total alkalinity (eq/kg) = 1.223e-09 Total CO2 (mol/kg) = 1.221e+00 Temperature (°C) = 50.00 Pressure (atm) = 144.52 - Electrical balance (eq) = -1.220e-09 + Electrical balance (eq) = -1.221e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 44 Total H = 1.108304e+02 @@ -4789,27 +4717,27 @@ H2O(g) -0.05 8.845e-01 0.148 8.060e-02 9.102e-02 1.042e-02 H+ 8.417e-04 8.147e-04 -3.075 -3.089 -0.014 0.00 OH- 7.679e-11 7.420e-11 -10.115 -10.130 -0.015 -3.96 H2O 5.551e+01 9.800e-01 1.744 -0.009 0.000 18.12 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -108.005 -108.005 0.000 37.41 +C(-4) 1.295e-20 + CH4 1.295e-20 1.295e-20 -19.888 -19.888 0.000 37.41 C(4) 1.221e+00 CO2 1.125e+00 1.126e+00 0.051 0.051 0.000 35.50 (CO2)2 4.756e-02 4.757e-02 -1.323 -1.323 0.000 71.01 HCO3- 8.417e-04 8.138e-04 -3.075 -3.089 -0.015 26.10 CO3-2 8.902e-11 7.780e-11 -10.051 -10.109 -0.059 -1.91 -H(0) 5.019e-36 - H2 2.510e-36 2.510e-36 -35.600 -35.600 0.000 28.52 -O(0) 2.659e-14 - O2 1.330e-14 1.330e-14 -13.876 -13.876 0.000 31.61 +H(0) 5.371e-14 + H2 2.686e-14 2.686e-14 -13.571 -13.571 0.000 28.52 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.797 -57.797 0.000 31.61 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 145 atm) - CH4(g) -104.96 -108.01 -3.05 CH4 + CH4(g) -16.84 -19.89 -3.05 CH4 CO2(g) 1.85 0.05 -1.79 CO2 Pressure 143.6 atm, phi 0.488 - H2(g) -32.40 -35.60 -3.20 H2 + H2(g) -10.37 -13.57 -3.20 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 0.9 atm, phi 0.148 - O2(g) -10.77 -13.88 -3.10 O2 + O2(g) -54.69 -57.80 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4858,7 +4786,7 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 ----------------------------Description of solution---------------------------- pH = 3.082 Charge balance - pe = 12.930 Adjusted to redox equilibrium + pe = 1.998 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 404 Density (g/cm³) = 1.00524 Volume (L) = 1.04738 @@ -4866,11 +4794,11 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.561e-04 Mass of water (kg) = 9.981e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.245e+00 Temperature (°C) = 50.00 Pressure (atm) = 160.38 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 43 Total H = 1.108085e+02 @@ -4884,27 +4812,27 @@ H2O(g) 0.01 1.031e+00 0.129 9.102e-02 1.020e-01 1.094e-02 H+ 8.561e-04 8.285e-04 -3.067 -3.082 -0.014 0.00 OH- 7.651e-11 7.391e-11 -10.116 -10.131 -0.015 -3.97 H2O 5.551e+01 9.797e-01 1.744 -0.009 0.000 18.11 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -106.970 -106.970 0.000 37.42 +C(-4) 3.082e-20 + CH4 3.082e-20 3.082e-20 -19.511 -19.511 0.000 37.42 C(4) 1.245e+00 CO2 1.146e+00 1.146e+00 0.059 0.059 0.000 35.49 (CO2)2 4.929e-02 4.930e-02 -1.307 -1.307 0.000 70.97 HCO3- 8.561e-04 8.276e-04 -3.067 -3.082 -0.015 26.16 CO3-2 9.056e-11 7.907e-11 -10.043 -10.102 -0.059 -1.77 -H(0) 8.964e-36 - H2 4.482e-36 4.483e-36 -35.349 -35.348 0.000 28.51 -O(0) 8.076e-15 - O2 4.038e-15 4.039e-15 -14.394 -14.394 0.000 31.58 +H(0) 6.565e-14 + H2 3.283e-14 3.283e-14 -13.484 -13.484 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -57.985 -57.985 0.000 31.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 160 atm) - CH4(g) -103.91 -106.97 -3.06 CH4 + CH4(g) -16.45 -19.51 -3.06 CH4 CO2(g) 1.86 0.06 -1.80 CO2 Pressure 159.3 atm, phi 0.457 - H2(g) -32.14 -35.35 -3.21 H2 + H2(g) -10.27 -13.48 -3.21 H2 H2O(g) -0.88 -0.01 0.87 H2O Pressure 1.0 atm, phi 0.129 - O2(g) -11.28 -14.39 -3.11 O2 + O2(g) -54.87 -57.99 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -4953,7 +4881,7 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 ----------------------------Description of solution---------------------------- pH = 3.073 Charge balance - pe = 12.959 Adjusted to redox equilibrium + pe = 1.972 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 412 Density (g/cm³) = 1.00631 Volume (L) = 1.04724 @@ -4961,11 +4889,11 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.735e-04 Mass of water (kg) = 9.979e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.272e+00 Temperature (°C) = 50.00 Pressure (atm) = 180.60 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.218e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 56 Total H = 1.107858e+02 @@ -4979,27 +4907,27 @@ H2O(g) 0.08 1.215e+00 0.111 1.020e-01 1.133e-01 1.134e-02 H+ 8.735e-04 8.451e-04 -3.059 -3.073 -0.014 0.00 OH- 7.627e-11 7.366e-11 -10.118 -10.133 -0.015 -3.99 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.09 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.134 -107.134 0.000 37.43 +C(-4) 5.807e-20 + CH4 5.807e-20 5.808e-20 -19.236 -19.236 0.000 37.43 C(4) 1.272e+00 CO2 1.169e+00 1.169e+00 0.068 0.068 0.000 35.47 (CO2)2 5.130e-02 5.131e-02 -1.290 -1.290 0.000 70.93 HCO3- 8.735e-04 8.441e-04 -3.059 -3.074 -0.015 26.23 CO3-2 9.255e-11 8.072e-11 -10.034 -10.093 -0.059 -1.59 -H(0) 7.998e-36 - H2 3.999e-36 4.000e-36 -35.398 -35.398 0.000 28.51 -O(0) 9.740e-15 - O2 4.870e-15 4.871e-15 -14.312 -14.312 0.000 31.53 +H(0) 7.543e-14 + H2 3.771e-14 3.772e-14 -13.424 -13.423 0.000 28.51 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.123 -58.123 0.000 31.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 181 atm) - CH4(g) -104.06 -107.13 -3.07 CH4 + CH4(g) -16.17 -19.24 -3.07 CH4 CO2(g) 1.88 0.07 -1.82 CO2 Pressure 179.4 atm, phi 0.426 - H2(g) -32.18 -35.40 -3.22 H2 + H2(g) -10.20 -13.42 -3.22 H2 H2O(g) -0.87 -0.01 0.86 H2O Pressure 1.2 atm, phi 0.111 - O2(g) -11.19 -14.31 -3.12 O2 + O2(g) -55.00 -58.12 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5048,7 +4976,7 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 ----------------------------Description of solution---------------------------- pH = 3.063 Charge balance - pe = 13.006 Adjusted to redox equilibrium + pe = 1.908 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 421 Density (g/cm³) = 1.00763 Volume (L) = 1.04697 @@ -5056,11 +4984,11 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.944e-04 Mass of water (kg) = 9.977e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.303e+00 Temperature (°C) = 50.00 Pressure (atm) = 206.19 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 65 Total H = 1.107626e+02 @@ -5074,27 +5002,27 @@ H2O(g) 0.16 1.445e+00 0.095 1.133e-01 1.249e-01 1.161e-02 H+ 8.944e-04 8.650e-04 -3.048 -3.063 -0.015 0.00 OH- 7.611e-11 7.347e-11 -10.119 -10.134 -0.015 -4.02 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.07 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.434 -107.434 0.000 37.44 +C(-4) 2.221e-19 + CH4 2.221e-19 2.221e-19 -18.653 -18.653 0.000 37.44 C(4) 1.303e+00 CO2 1.195e+00 1.195e+00 0.077 0.077 0.000 35.44 (CO2)2 5.359e-02 5.360e-02 -1.271 -1.271 0.000 70.88 HCO3- 8.944e-04 8.641e-04 -3.048 -3.063 -0.015 26.32 CO3-2 9.511e-11 8.283e-11 -10.022 -10.082 -0.060 -1.38 -H(0) 6.572e-36 - H2 3.286e-36 3.287e-36 -35.483 -35.483 0.000 28.49 -O(0) 1.370e-14 - O2 6.852e-15 6.853e-15 -14.164 -14.164 0.000 31.48 +H(0) 1.030e-13 + H2 5.149e-14 5.150e-14 -13.288 -13.288 0.000 28.49 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.416 -58.416 0.000 31.48 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 206 atm) - CH4(g) -104.35 -107.43 -3.09 CH4 + CH4(g) -15.57 -18.65 -3.09 CH4 CO2(g) 1.91 0.08 -1.83 CO2 Pressure 204.7 atm, phi 0.394 - H2(g) -32.25 -35.48 -3.23 H2 + H2(g) -10.06 -13.29 -3.23 H2 H2O(g) -0.86 -0.01 0.86 H2O Pressure 1.4 atm, phi 0.095 - O2(g) -11.03 -14.16 -3.14 O2 + O2(g) -55.28 -58.42 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5143,7 +5071,7 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 ----------------------------Description of solution---------------------------- pH = 3.051 Charge balance - pe = 13.077 Adjusted to redox equilibrium + pe = 1.912 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 432 Density (g/cm³) = 1.00924 Volume (L) = 1.04656 @@ -5151,11 +5079,11 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.196e-04 Mass of water (kg) = 9.975e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.337e+00 Temperature (°C) = 50.00 Pressure (atm) = 238.31 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 75 Total H = 1.107392e+02 @@ -5169,27 +5097,27 @@ H2O(g) 0.24 1.731e+00 0.081 1.249e-01 1.366e-01 1.171e-02 H+ 9.196e-04 8.890e-04 -3.036 -3.051 -0.015 0.00 OH- 7.605e-11 7.339e-11 -10.119 -10.134 -0.015 -4.04 H2O 5.551e+01 9.782e-01 1.744 -0.010 0.000 18.05 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.915 -107.915 0.000 37.46 +C(-4) 2.550e-19 + CH4 2.550e-19 2.551e-19 -18.593 -18.593 0.000 37.46 C(4) 1.337e+00 CO2 1.223e+00 1.224e+00 0.088 0.088 0.000 35.41 (CO2)2 5.620e-02 5.621e-02 -1.250 -1.250 0.000 70.81 HCO3- 9.196e-04 8.880e-04 -3.036 -3.052 -0.015 26.43 CO3-2 9.837e-11 8.553e-11 -10.007 -10.068 -0.061 -1.11 -H(0) 4.838e-36 - H2 2.419e-36 2.419e-36 -35.616 -35.616 0.000 28.48 -O(0) 2.372e-14 - O2 1.186e-14 1.186e-14 -13.926 -13.926 0.000 31.42 +H(0) 1.036e-13 + H2 5.178e-14 5.179e-14 -13.286 -13.286 0.000 28.48 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.449 -58.449 0.000 31.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 238 atm) - CH4(g) -104.81 -107.92 -3.10 CH4 + CH4(g) -15.49 -18.59 -3.10 CH4 CO2(g) 1.94 0.09 -1.85 CO2 Pressure 236.6 atm, phi 0.365 - H2(g) -32.37 -35.62 -3.25 H2 + H2(g) -10.04 -13.29 -3.25 H2 H2O(g) -0.86 -0.01 0.85 H2O Pressure 1.7 atm, phi 0.081 - O2(g) -10.77 -13.93 -3.15 O2 + O2(g) -55.30 -58.45 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -5238,7 +5166,7 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 ----------------------------Description of solution---------------------------- pH = 3.037 Charge balance - pe = 13.058 Adjusted to redox equilibrium + pe = 1.910 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 446 Density (g/cm³) = 1.01120 Volume (L) = 1.04594 @@ -5246,11 +5174,11 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.498e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.374e+00 Temperature (°C) = 50.00 Pressure (atm) = 278.39 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 86 Total H = 1.107160e+02 @@ -5264,40 +5192,33 @@ H2O(g) 0.32 2.086e+00 0.069 1.366e-01 1.482e-01 1.162e-02 H+ 9.498e-04 9.178e-04 -3.022 -3.037 -0.015 0.00 OH- 7.616e-11 7.346e-11 -10.118 -10.134 -0.016 -4.08 H2O 5.551e+01 9.776e-01 1.744 -0.010 0.000 18.02 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -107.667 -107.667 0.000 37.48 +C(-4) 3.264e-19 + CH4 3.264e-19 3.265e-19 -18.486 -18.486 0.000 37.48 C(4) 1.374e+00 CO2 1.255e+00 1.255e+00 0.099 0.099 0.000 35.37 (CO2)2 5.915e-02 5.916e-02 -1.228 -1.228 0.000 70.73 HCO3- 9.498e-04 9.167e-04 -3.022 -3.038 -0.015 26.56 CO3-2 1.025e-10 8.898e-11 -9.989 -10.051 -0.062 -0.79 -H(0) 5.390e-36 - H2 2.695e-36 2.695e-36 -35.569 -35.569 0.000 28.46 -O(0) 1.765e-14 - O2 8.823e-15 8.825e-15 -14.054 -14.054 0.000 31.34 +H(0) 1.063e-13 + H2 5.317e-14 5.318e-14 -13.274 -13.274 0.000 28.46 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.506 -58.506 0.000 31.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 278 atm) - CH4(g) -104.54 -107.67 -3.13 CH4 + CH4(g) -15.36 -18.49 -3.13 CH4 CO2(g) 1.97 0.10 -1.87 CO2 Pressure 276.3 atm, phi 0.338 - H2(g) -32.30 -35.57 -3.27 H2 + H2(g) -10.01 -13.27 -3.27 H2 H2O(g) -0.84 -0.01 0.83 H2O Pressure 2.1 atm, phi 0.069 - O2(g) -10.88 -14.05 -3.17 O2 + O2(g) -55.33 -58.51 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 23. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -5340,7 +5261,7 @@ H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 ----------------------------Description of solution---------------------------- pH = 3.021 Charge balance - pe = 14.519 Adjusted to redox equilibrium + pe = 1.871 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 463 Density (g/cm³) = 1.01357 Volume (L) = 1.04507 @@ -5348,13 +5269,13 @@ H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.860e-04 Mass of water (kg) = 9.971e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.416e+00 Temperature (°C) = 50.00 Pressure (atm) = 328.12 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 43 (144 overall) + Iterations = 44 (145 overall) Total H = 1.106934e+02 Total O = 5.816996e+01 @@ -5366,40 +5287,33 @@ H2O(g) 0.40 2.523e+00 0.059 1.482e-01 1.595e-01 1.130e-02 H+ 9.860e-04 9.524e-04 -3.006 -3.021 -0.015 0.00 OH- 7.650e-11 7.375e-11 -10.116 -10.132 -0.016 -4.12 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 17.98 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.243 -119.243 0.000 37.50 +C(-4) 8.626e-19 + CH4 8.626e-19 8.628e-19 -18.064 -18.064 0.000 37.50 C(4) 1.416e+00 CO2 1.290e+00 1.290e+00 0.111 0.111 0.000 35.32 (CO2)2 6.246e-02 6.248e-02 -1.204 -1.204 0.000 70.63 HCO3- 9.860e-04 9.512e-04 -3.006 -3.022 -0.016 26.72 CO3-2 1.078e-10 9.339e-11 -9.967 -10.030 -0.062 -0.39 -H(0) 6.592e-39 - H2 3.296e-39 3.297e-39 -38.482 -38.482 0.000 28.45 -O(0) 1.069e-08 - O2 5.344e-09 5.345e-09 -8.272 -8.272 0.000 31.25 +H(0) 1.299e-13 + H2 6.497e-14 6.499e-14 -13.187 -13.187 0.000 28.45 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -58.723 -58.723 0.000 31.25 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 328 atm) - CH4(g) -116.08 -119.24 -3.16 CH4 + CH4(g) -14.90 -18.06 -3.16 CH4 CO2(g) 2.01 0.11 -1.90 CO2 Pressure 325.6 atm, phi 0.315 - H2(g) -35.19 -38.48 -3.29 H2 + H2(g) -9.90 -13.19 -3.29 H2 H2O(g) -0.83 -0.01 0.82 H2O Pressure 2.5 atm, phi 0.059 - O2(g) -5.07 -8.27 -3.20 O2 + O2(g) -55.53 -58.72 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 24. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -5442,7 +5356,7 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 ----------------------------Description of solution---------------------------- pH = 3.003 Charge balance - pe = 14.536 Adjusted to redox equilibrium + pe = 14.086 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 482 Density (g/cm³) = 1.01643 Volume (L) = 1.04387 @@ -5456,7 +5370,7 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 Pressure (atm) = 389.62 Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 126 (227 overall) Total H = 1.106719e+02 Total O = 5.824829e+01 @@ -5469,39 +5383,32 @@ H2O(g) 0.48 3.055e+00 0.050 1.595e-01 1.702e-01 1.071e-02 OH- 7.716e-11 7.434e-11 -10.113 -10.129 -0.016 -4.17 H2O 5.551e+01 9.763e-01 1.744 -0.010 0.000 17.94 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.260 -119.260 0.000 37.52 + CH4 0.000e+00 0.000e+00 -115.657 -115.657 0.000 37.52 C(4) 1.461e+00 CO2 1.327e+00 1.328e+00 0.123 0.123 0.000 35.26 (CO2)2 6.615e-02 6.616e-02 -1.179 -1.179 0.000 70.51 HCO3- 1.030e-03 9.926e-04 -2.987 -3.003 -0.016 26.91 CO3-2 1.147e-10 9.905e-11 -9.941 -10.004 -0.064 0.08 -H(0) 6.203e-39 - H2 3.102e-39 3.102e-39 -38.508 -38.508 0.000 28.42 -O(0) 1.069e-08 - O2 5.345e-09 5.346e-09 -8.272 -8.272 0.000 31.14 +H(0) 4.935e-38 + H2 2.468e-38 2.468e-38 -37.608 -37.608 0.000 28.42 +O(0) 2.322e-10 + O2 1.161e-10 1.161e-10 -9.935 -9.935 0.000 31.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 390 atm) - CH4(g) -116.06 -119.26 -3.20 CH4 + CH4(g) -112.46 -115.66 -3.20 CH4 CO2(g) 2.06 0.12 -1.94 CO2 Pressure 386.6 atm, phi 0.296 - H2(g) -35.19 -38.51 -3.32 H2 + H2(g) -34.29 -37.61 -3.32 H2 H2O(g) -0.81 -0.01 0.80 H2O Pressure 3.1 atm, phi 0.050 - O2(g) -5.04 -8.27 -3.23 O2 + O2(g) -6.71 -9.94 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 25. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -5544,7 +5451,7 @@ H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 ----------------------------Description of solution---------------------------- pH = 2.981 Charge balance - pe = 14.556 Adjusted to redox equilibrium + pe = 14.106 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 507 Density (g/cm³) = 1.01986 Volume (L) = 1.04226 @@ -5571,39 +5478,32 @@ H2O(g) 0.57 3.696e+00 0.044 1.702e-01 1.801e-01 9.820e-03 OH- 7.827e-11 7.534e-11 -10.106 -10.123 -0.017 -4.22 H2O 5.551e+01 9.755e-01 1.744 -0.011 0.000 17.88 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.283 -119.283 0.000 37.55 + CH4 0.000e+00 0.000e+00 -115.680 -115.680 0.000 37.55 C(4) 1.509e+00 CO2 1.368e+00 1.368e+00 0.136 0.136 0.000 35.18 (CO2)2 7.022e-02 7.023e-02 -1.154 -1.153 0.000 70.37 HCO3- 1.082e-03 1.042e-03 -2.966 -2.982 -0.016 27.14 CO3-2 1.235e-10 1.063e-10 -9.909 -9.973 -0.065 0.64 -H(0) 5.756e-39 - H2 2.878e-39 2.879e-39 -38.541 -38.541 0.000 28.39 -O(0) 1.069e-08 - O2 5.346e-09 5.347e-09 -8.272 -8.272 0.000 31.01 +H(0) 4.580e-38 + H2 2.290e-38 2.290e-38 -37.640 -37.640 0.000 28.39 +O(0) 2.322e-10 + O2 1.161e-10 1.161e-10 -9.935 -9.935 0.000 31.01 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 466 atm) - CH4(g) -116.04 -119.28 -3.25 CH4 + CH4(g) -112.44 -115.68 -3.25 CH4 CO2(g) 2.11 0.14 -1.98 CO2 Pressure 461.8 atm, phi 0.282 - H2(g) -35.19 -38.54 -3.35 H2 + H2(g) -34.29 -37.64 -3.35 H2 H2O(g) -0.79 -0.01 0.78 H2O Pressure 3.7 atm, phi 0.044 - O2(g) -5.01 -8.27 -3.27 O2 + O2(g) -6.67 -9.94 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 26. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -5646,7 +5546,7 @@ H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 ----------------------------Description of solution---------------------------- pH = 2.957 Charge balance - pe = 14.579 Adjusted to redox equilibrium + pe = 14.129 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 536 Density (g/cm³) = 1.02395 Volume (L) = 1.04014 @@ -5673,39 +5573,32 @@ H2O(g) 0.65 4.463e+00 0.039 1.801e-01 1.886e-01 8.575e-03 OH- 7.998e-11 7.693e-11 -10.097 -10.114 -0.017 -4.28 H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 17.82 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.314 -119.314 0.000 37.58 + CH4 0.000e+00 0.000e+00 -115.711 -115.711 0.000 37.58 C(4) 1.561e+00 CO2 1.410e+00 1.410e+00 0.149 0.149 0.000 35.10 (CO2)2 7.466e-02 7.468e-02 -1.127 -1.127 0.000 70.20 HCO3- 1.146e-03 1.103e-03 -2.941 -2.958 -0.017 27.41 CO3-2 1.349e-10 1.158e-10 -9.870 -9.936 -0.066 1.29 -H(0) 5.251e-39 - H2 2.626e-39 2.626e-39 -38.581 -38.581 0.000 28.36 -O(0) 1.069e-08 - O2 5.347e-09 5.348e-09 -8.272 -8.272 0.000 30.85 +H(0) 4.178e-38 + H2 2.089e-38 2.090e-38 -37.680 -37.680 0.000 28.36 +O(0) 2.323e-10 + O2 1.161e-10 1.162e-10 -9.935 -9.935 0.000 30.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 559 atm) - CH4(g) -116.01 -119.31 -3.30 CH4 + CH4(g) -112.41 -115.71 -3.30 CH4 CO2(g) 2.18 0.15 -2.03 CO2 Pressure 554.6 atm, phi 0.274 - H2(g) -35.19 -38.58 -3.40 H2 + H2(g) -34.28 -37.68 -3.40 H2 H2O(g) -0.76 -0.01 0.75 H2O Pressure 4.5 atm, phi 0.039 - O2(g) -4.96 -8.27 -3.31 O2 + O2(g) -6.62 -9.93 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 27. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -5748,7 +5641,7 @@ H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 ----------------------------Description of solution---------------------------- pH = 2.929 Charge balance - pe = 14.605 Adjusted to redox equilibrium + pe = 14.154 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 572 Density (g/cm³) = 1.02885 Volume (L) = 1.03737 @@ -5760,7 +5653,7 @@ H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 Total CO2 (mol/kg) = 1.615e+00 Temperature (°C) = 50.00 Pressure (atm) = 674.65 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106213e+02 @@ -5775,39 +5668,32 @@ H2O(g) 0.73 5.366e+00 0.035 1.886e-01 1.956e-01 6.925e-03 OH- 8.256e-11 7.933e-11 -10.083 -10.101 -0.017 -4.35 H2O 5.551e+01 9.739e-01 1.744 -0.011 0.000 17.74 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.355 -119.355 0.000 37.61 + CH4 0.000e+00 0.000e+00 -115.752 -115.752 0.000 37.61 C(4) 1.615e+00 CO2 1.455e+00 1.455e+00 0.163 0.163 0.000 35.00 (CO2)2 7.945e-02 7.947e-02 -1.100 -1.100 0.000 69.99 HCO3- 1.223e-03 1.176e-03 -2.913 -2.930 -0.017 27.73 CO3-2 1.500e-10 1.283e-10 -9.824 -9.892 -0.068 2.06 -H(0) 4.690e-39 - H2 2.345e-39 2.346e-39 -38.630 -38.630 0.000 28.33 -O(0) 1.069e-08 - O2 5.347e-09 5.349e-09 -8.272 -8.272 0.000 30.67 +H(0) 3.732e-38 + H2 1.866e-38 1.866e-38 -37.729 -37.729 0.000 28.33 +O(0) 2.323e-10 + O2 1.161e-10 1.162e-10 -9.935 -9.935 0.000 30.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 675 atm) - CH4(g) -115.98 -119.35 -3.37 CH4 + CH4(g) -112.38 -115.75 -3.37 CH4 CO2(g) 2.26 0.16 -2.10 CO2 Pressure 669.3 atm, phi 0.272 - H2(g) -35.18 -38.63 -3.45 H2 + H2(g) -34.28 -37.73 -3.45 H2 H2O(g) -0.73 -0.01 0.72 H2O Pressure 5.4 atm, phi 0.035 - O2(g) -4.90 -8.27 -3.37 O2 + O2(g) -6.57 -9.93 -3.37 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 28. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -5850,7 +5736,7 @@ H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 ----------------------------Description of solution---------------------------- pH = 2.897 Charge balance - pe = 14.634 Adjusted to redox equilibrium + pe = 14.184 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 616 Density (g/cm³) = 1.03468 Volume (L) = 1.03381 @@ -5862,7 +5748,7 @@ H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 Total CO2 (mol/kg) = 1.671e+00 Temperature (°C) = 50.00 Pressure (atm) = 817.86 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.106117e+02 @@ -5877,39 +5763,32 @@ H2O(g) 0.81 6.418e+00 0.032 1.956e-01 2.004e-01 4.813e-03 OH- 8.639e-11 8.290e-11 -10.064 -10.081 -0.018 -4.43 H2O 5.551e+01 9.730e-01 1.744 -0.012 0.000 17.64 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.408 -119.408 0.000 37.65 + CH4 0.000e+00 0.000e+00 -115.805 -115.805 0.000 37.65 C(4) 1.671e+00 CO2 1.501e+00 1.501e+00 0.176 0.176 0.000 34.88 (CO2)2 8.454e-02 8.456e-02 -1.073 -1.073 0.000 69.76 HCO3- 1.318e-03 1.266e-03 -2.880 -2.898 -0.017 28.09 CO3-2 1.703e-10 1.450e-10 -9.769 -9.839 -0.070 2.95 -H(0) 4.080e-39 - H2 2.040e-39 2.041e-39 -38.690 -38.690 0.000 28.28 -O(0) 1.070e-08 - O2 5.348e-09 5.349e-09 -8.272 -8.272 0.000 30.47 +H(0) 3.246e-38 + H2 1.623e-38 1.623e-38 -37.790 -37.790 0.000 28.28 +O(0) 2.323e-10 + O2 1.162e-10 1.162e-10 -9.935 -9.935 0.000 30.47 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 818 atm) - CH4(g) -115.94 -119.41 -3.46 CH4 + CH4(g) -112.34 -115.81 -3.46 CH4 CO2(g) 2.35 0.18 -2.18 CO2 Pressure 811.4 atm, phi 0.278 - H2(g) -35.18 -38.69 -3.51 H2 + H2(g) -34.27 -37.79 -3.51 H2 H2O(g) -0.69 -0.01 0.68 H2O Pressure 6.4 atm, phi 0.032 - O2(g) -4.83 -8.27 -3.44 O2 + O2(g) -6.50 -9.93 -3.44 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 29. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -5952,7 +5831,7 @@ H2O(g) 0.88 7.621e+00 0.030 2.004e-01 2.025e-01 2.166e-03 ----------------------------Description of solution---------------------------- pH = 2.860 Charge balance - pe = 14.667 Adjusted to redox equilibrium + pe = 14.217 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 670 Density (g/cm³) = 1.04167 Volume (L) = 1.02922 @@ -5964,9 +5843,9 @@ H2O(g) 0.88 7.621e+00 0.030 2.004e-01 2.025e-01 2.166e-03 Total CO2 (mol/kg) = 1.728e+00 Temperature (°C) = 50.00 Pressure (atm) = 996.34 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 (143 overall) + Iterations = 47 (148 overall) Total H = 1.106074e+02 Total O = 5.874637e+01 @@ -5979,39 +5858,32 @@ H2O(g) 0.88 7.621e+00 0.030 2.004e-01 2.025e-01 2.166e-03 OH- 9.204e-11 8.821e-11 -10.036 -10.054 -0.018 -4.50 H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.53 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.478 -119.478 0.000 37.68 + CH4 0.000e+00 0.000e+00 -115.875 -115.875 0.000 37.68 C(4) 1.728e+00 CO2 1.547e+00 1.547e+00 0.189 0.189 0.000 34.74 (CO2)2 8.981e-02 8.984e-02 -1.047 -1.047 0.000 69.48 HCO3- 1.435e-03 1.377e-03 -2.843 -2.861 -0.018 28.52 CO3-2 1.982e-10 1.679e-10 -9.703 -9.775 -0.072 3.97 -H(0) 3.431e-39 - H2 1.716e-39 1.716e-39 -38.766 -38.765 0.000 28.24 -O(0) 1.070e-08 - O2 5.348e-09 5.350e-09 -8.272 -8.272 0.000 30.24 +H(0) 2.730e-38 + H2 1.365e-38 1.365e-38 -37.865 -37.865 0.000 28.24 +O(0) 2.323e-10 + O2 1.162e-10 1.162e-10 -9.935 -9.935 0.000 30.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 996 atm) - CH4(g) -115.90 -119.48 -3.57 CH4 + CH4(g) -112.30 -115.87 -3.57 CH4 CO2(g) 2.47 0.19 -2.28 CO2 Pressure 988.7 atm, phi 0.296 - H2(g) -35.17 -38.77 -3.60 H2 + H2(g) -34.27 -37.86 -3.60 H2 H2O(g) -0.64 -0.01 0.63 H2O Pressure 7.6 atm, phi 0.030 - O2(g) -4.75 -8.27 -3.52 O2 + O2(g) -6.41 -9.93 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 30. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 2. @@ -6054,7 +5926,7 @@ H2O(g) 0.95 8.967e+00 0.029 2.025e-01 2.014e-01 -1.108e-03 ----------------------------Description of solution---------------------------- pH = 2.818 Charge balance - pe = 14.705 Adjusted to redox equilibrium + pe = 14.255 Adjusted to redox equilibrium Specific Conductance (µS/cm, 50°C) = 739 Density (g/cm³) = 1.05008 Volume (L) = 1.02332 @@ -6062,7 +5934,7 @@ H2O(g) 0.95 8.967e+00 0.029 2.025e-01 2.014e-01 -1.108e-03 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.583e-03 Mass of water (kg) = 9.963e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.783e+00 Temperature (°C) = 50.00 Pressure (atm) = 1220.78 @@ -6081,26 +5953,26 @@ H2O(g) 0.95 8.967e+00 0.029 2.025e-01 2.014e-01 -1.108e-03 OH- 1.005e-10 9.618e-11 -9.998 -10.017 -0.019 -4.59 H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 17.39 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -119.569 -119.569 0.000 37.71 + CH4 0.000e+00 0.000e+00 -115.966 -115.966 0.000 37.71 C(4) 1.783e+00 CO2 1.592e+00 1.592e+00 0.202 0.202 0.000 34.57 (CO2)2 9.511e-02 9.514e-02 -1.022 -1.022 0.000 69.15 HCO3- 1.583e-03 1.516e-03 -2.801 -2.819 -0.019 29.00 CO3-2 2.378e-10 2.002e-10 -9.624 -9.699 -0.075 5.14 -H(0) 2.761e-39 - H2 1.381e-39 1.381e-39 -38.860 -38.860 0.000 28.18 -O(0) 1.070e-08 - O2 5.348e-09 5.350e-09 -8.272 -8.272 0.000 29.97 +H(0) 2.197e-38 + H2 1.098e-38 1.099e-38 -37.959 -37.959 0.000 28.18 +O(0) 2.323e-10 + O2 1.162e-10 1.162e-10 -9.935 -9.935 0.000 29.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(323 K, 1221 atm) - CH4(g) -115.86 -119.57 -3.71 CH4 + CH4(g) -112.25 -115.97 -3.71 CH4 CO2(g) 2.60 0.20 -2.40 CO2 Pressure 1211.8 atm, phi 0.331 - H2(g) -35.16 -38.86 -3.70 H2 + H2(g) -34.26 -37.96 -3.70 H2 H2O(g) -0.58 -0.01 0.57 H2O Pressure 9.0 atm, phi 0.029 - O2(g) -4.64 -8.27 -3.63 O2 + O2(g) -6.31 -9.93 -3.63 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6129,8 +6001,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. Using solution 1. Using gas phase 1. Using temperature 3. @@ -6173,7 +6043,7 @@ H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 ----------------------------Description of solution---------------------------- pH = 6.344 Charge balance - pe = 7.913 Adjusted to redox equilibrium + pe = 7.906 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 0 Density (g/cm³) = 0.97481 Volume (L) = 1.02560 @@ -6198,8 +6068,8 @@ H2O(g) -0.42 3.792e-01 0.996 0.000e+00 1.332e-02 1.332e-02 OH- 4.540e-07 4.536e-07 -6.343 -6.343 -0.000 -4.48 H+ 4.528e-07 4.524e-07 -6.344 -6.344 -0.000 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.48 -H(0) 2.829e-32 - H2 1.415e-32 1.415e-32 -31.849 -31.849 0.000 28.58 +H(0) 2.918e-32 + H2 1.459e-32 1.459e-32 -31.836 -31.836 0.000 28.58 O(0) 2.745e-15 O2 1.372e-15 1.372e-15 -14.863 -14.863 0.000 32.99 @@ -6207,7 +6077,7 @@ O(0) 2.745e-15 Phase SI** log IAP log K(348 K, 0 atm) - H2(g) -28.72 -31.85 -3.13 H2 + H2(g) -28.70 -31.84 -3.13 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.996 O2(g) -11.76 -14.86 -3.10 O2 @@ -6258,7 +6128,7 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 ----------------------------Description of solution---------------------------- pH = 3.465 Charge balance - pe = 10.797 Adjusted to redox equilibrium + pe = 10.793 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 215 Density (g/cm³) = 0.97762 Volume (L) = 1.03384 @@ -6285,26 +6155,26 @@ H2O(g) -0.36 4.356e-01 0.874 1.332e-02 1.642e-02 3.100e-03 OH- 6.206e-10 6.060e-10 -9.207 -9.218 -0.010 -4.53 H2O 5.551e+01 9.958e-01 1.744 -0.002 0.000 18.46 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -96.527 -96.527 0.000 39.08 + CH4 0.000e+00 0.000e+00 -96.493 -96.493 0.000 39.08 C(4) 2.500e-01 CO2 2.422e-01 2.422e-01 -0.616 -0.616 0.000 37.04 (CO2)2 3.732e-03 3.732e-03 -2.428 -2.428 0.000 74.08 HCO3- 3.505e-04 3.424e-04 -3.455 -3.465 -0.010 25.25 CO3-2 8.398e-11 7.645e-11 -10.076 -10.117 -0.041 -4.80 -H(0) 2.704e-32 - H2 1.352e-32 1.352e-32 -31.869 -31.869 0.000 28.57 -O(0) 2.875e-15 - O2 1.437e-15 1.437e-15 -14.842 -14.842 0.000 32.93 +H(0) 2.758e-32 + H2 1.379e-32 1.379e-32 -31.860 -31.860 0.000 28.57 +O(0) 2.939e-15 + O2 1.469e-15 1.470e-15 -14.833 -14.833 0.000 32.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 20 atm) - CH4(g) -93.50 -96.53 -3.02 CH4 + CH4(g) -93.47 -96.49 -3.02 CH4 CO2(g) 1.27 -0.62 -1.88 CO2 Pressure 19.9 atm, phi 0.933 - H2(g) -28.73 -31.87 -3.14 H2 + H2(g) -28.72 -31.86 -3.14 H2 H2O(g) -0.42 -0.00 0.42 H2O Pressure 0.4 atm, phi 0.874 - O2(g) -11.73 -14.84 -3.11 O2 + O2(g) -11.73 -14.83 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6353,7 +6223,7 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance - pe = 2.019 Adjusted to redox equilibrium + pe = 2.031 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 284 Density (g/cm³) = 0.97995 Volume (L) = 1.04028 @@ -6379,27 +6249,27 @@ H2O(g) -0.30 4.993e-01 0.769 1.642e-02 2.026e-02 3.838e-03 H+ 4.703e-04 4.580e-04 -3.328 -3.339 -0.011 0.00 OH- 4.712e-10 4.585e-10 -9.327 -9.339 -0.012 -4.59 H2O 5.551e+01 9.925e-01 1.744 -0.003 0.000 18.45 -C(-4) 8.775e-26 - CH4 8.775e-26 8.775e-26 -25.057 -25.057 0.000 39.07 +C(-4) 7.080e-26 + CH4 7.080e-26 7.081e-26 -25.150 -25.150 0.000 39.07 C(4) 4.496e-01 CO2 4.260e-01 4.261e-01 -0.371 -0.371 0.000 37.01 (CO2)2 1.155e-02 1.155e-02 -1.937 -1.937 0.000 74.01 HCO3- 4.703e-04 4.577e-04 -3.328 -3.339 -0.012 25.34 CO3-2 8.682e-11 7.791e-11 -10.061 -10.108 -0.047 -4.59 -H(0) 1.707e-14 - H2 8.536e-15 8.537e-15 -14.069 -14.069 0.000 28.56 +H(0) 1.618e-14 + H2 8.090e-15 8.091e-15 -14.092 -14.092 0.000 28.56 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.461 -50.461 0.000 32.88 + O2 0.000e+00 0.000e+00 -50.387 -50.387 0.000 32.88 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 39 atm) - CH4(g) -22.02 -25.06 -3.04 CH4 + CH4(g) -22.11 -25.15 -3.04 CH4 CO2(g) 1.52 -0.37 -1.89 CO2 Pressure 38.2 atm, phi 0.875 - H2(g) -10.92 -14.07 -3.15 H2 + H2(g) -10.94 -14.09 -3.15 H2 H2O(g) -0.42 -0.00 0.41 H2O Pressure 0.5 atm, phi 0.769 - O2(g) -47.34 -50.46 -3.12 O2 + O2(g) -47.27 -50.39 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6448,7 +6318,7 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 ----------------------------Description of solution---------------------------- pH = 3.275 Charge balance - pe = 1.995 Adjusted to redox equilibrium + pe = 2.034 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 326 Density (g/cm³) = 0.98185 Volume (L) = 1.04514 @@ -6474,27 +6344,27 @@ H2O(g) -0.24 5.707e-01 0.679 2.026e-02 2.494e-02 4.679e-03 H+ 5.461e-04 5.309e-04 -3.263 -3.275 -0.012 0.00 OH- 4.119e-10 3.999e-10 -9.385 -9.398 -0.013 -4.64 H2O 5.551e+01 9.901e-01 1.744 -0.004 0.000 18.43 -C(-4) 5.788e-25 - CH4 5.788e-25 5.789e-25 -24.237 -24.237 0.000 39.07 +C(-4) 2.860e-25 + CH4 2.860e-25 2.861e-25 -24.544 -24.544 0.000 39.07 C(4) 6.050e-01 CO2 5.640e-01 5.640e-01 -0.249 -0.249 0.000 36.98 (CO2)2 2.024e-02 2.024e-02 -1.694 -1.694 0.000 73.95 HCO3- 5.462e-04 5.305e-04 -3.263 -3.275 -0.013 25.42 CO3-2 8.903e-11 7.926e-11 -10.050 -10.101 -0.050 -4.41 -H(0) 2.520e-14 - H2 1.260e-14 1.260e-14 -13.900 -13.900 0.000 28.55 +H(0) 2.113e-14 + H2 1.056e-14 1.056e-14 -13.976 -13.976 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.815 -50.815 0.000 32.83 + O2 0.000e+00 0.000e+00 -50.635 -50.635 0.000 32.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 55 atm) - CH4(g) -21.19 -24.24 -3.05 CH4 + CH4(g) -21.50 -24.54 -3.05 CH4 CO2(g) 1.66 -0.25 -1.90 CO2 Pressure 54.8 atm, phi 0.825 - H2(g) -10.74 -13.90 -3.16 H2 + H2(g) -10.82 -13.98 -3.16 H2 H2O(g) -0.41 -0.00 0.41 H2O Pressure 0.6 atm, phi 0.679 - O2(g) -47.69 -50.81 -3.13 O2 + O2(g) -47.51 -50.63 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6543,7 +6413,7 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 2.005 Adjusted to redox equilibrium + pe = 2.143 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 354 Density (g/cm³) = 0.98339 Volume (L) = 1.04871 @@ -6569,27 +6439,27 @@ H2O(g) -0.19 6.497e-01 0.601 2.494e-02 3.056e-02 5.615e-03 H+ 5.986e-04 5.812e-04 -3.223 -3.236 -0.013 0.00 OH- 3.806e-10 3.691e-10 -9.419 -9.433 -0.013 -4.69 H2O 5.551e+01 9.882e-01 1.744 -0.005 0.000 18.42 -C(-4) 1.164e-24 - CH4 1.164e-24 1.164e-24 -23.934 -23.934 0.000 39.07 +C(-4) 9.189e-26 + CH4 9.189e-26 9.190e-26 -25.037 -25.037 0.000 39.07 C(4) 7.238e-01 CO2 6.667e-01 6.667e-01 -0.176 -0.176 0.000 36.95 (CO2)2 2.828e-02 2.829e-02 -1.548 -1.548 0.000 73.90 HCO3- 5.986e-04 5.807e-04 -3.223 -3.236 -0.013 25.49 CO3-2 9.086e-11 8.049e-11 -10.042 -10.094 -0.053 -4.25 -H(0) 2.847e-14 - H2 1.423e-14 1.424e-14 -13.847 -13.847 0.000 28.54 +H(0) 1.509e-14 + H2 7.545e-15 7.546e-15 -14.122 -14.122 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.934 -50.934 0.000 32.79 + O2 0.000e+00 0.000e+00 -50.356 -50.356 0.000 32.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 70 atm) - CH4(g) -20.88 -23.93 -3.05 CH4 + CH4(g) -21.98 -25.04 -3.05 CH4 CO2(g) 1.74 -0.18 -1.91 CO2 Pressure 69.7 atm, phi 0.782 - H2(g) -10.68 -13.85 -3.16 H2 + H2(g) -10.96 -14.12 -3.16 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.6 atm, phi 0.601 - O2(g) -47.80 -50.93 -3.13 O2 + O2(g) -47.22 -50.36 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6638,7 +6508,7 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 ----------------------------Description of solution---------------------------- pH = 3.209 Charge balance - pe = 1.984 Adjusted to redox equilibrium + pe = 2.090 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 374 Density (g/cm³) = 0.98464 Volume (L) = 1.05128 @@ -6664,27 +6534,27 @@ H2O(g) -0.13 7.364e-01 0.534 3.056e-02 3.718e-02 6.627e-03 H+ 6.364e-04 6.174e-04 -3.196 -3.209 -0.013 0.00 OH- 3.620e-10 3.507e-10 -9.441 -9.455 -0.014 -4.73 H2O 5.551e+01 9.867e-01 1.744 -0.006 0.000 18.41 -C(-4) 3.073e-24 - CH4 3.073e-24 3.073e-24 -23.512 -23.512 0.000 39.07 +C(-4) 4.351e-25 + CH4 4.351e-25 4.351e-25 -24.361 -24.361 0.000 39.07 C(4) 8.142e-01 CO2 7.432e-01 7.433e-01 -0.129 -0.129 0.000 36.92 (CO2)2 3.515e-02 3.516e-02 -1.454 -1.454 0.000 73.85 HCO3- 6.364e-04 6.169e-04 -3.196 -3.210 -0.014 25.55 CO3-2 9.243e-11 8.159e-11 -10.034 -10.088 -0.054 -4.11 -H(0) 3.498e-14 - H2 1.749e-14 1.749e-14 -13.757 -13.757 0.000 28.54 +H(0) 2.146e-14 + H2 1.073e-14 1.073e-14 -13.969 -13.969 0.000 28.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.125 -51.125 0.000 32.75 + O2 0.000e+00 0.000e+00 -50.674 -50.674 0.000 32.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 84 atm) - CH4(g) -20.45 -23.51 -3.06 CH4 + CH4(g) -21.30 -24.36 -3.06 CH4 CO2(g) 1.79 -0.13 -1.92 CO2 Pressure 82.9 atm, phi 0.746 - H2(g) -10.59 -13.76 -3.17 H2 + H2(g) -10.80 -13.97 -3.17 H2 H2O(g) -0.41 -0.01 0.40 H2O Pressure 0.7 atm, phi 0.534 - O2(g) -47.99 -51.13 -3.14 O2 + O2(g) -47.53 -50.67 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6733,7 +6603,7 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 ----------------------------Description of solution---------------------------- pH = 3.191 Charge balance - pe = 1.945 Adjusted to redox equilibrium + pe = 2.102 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 389 Density (g/cm³) = 0.98568 Volume (L) = 1.05312 @@ -6759,27 +6629,27 @@ H2O(g) -0.08 8.308e-01 0.476 3.718e-02 4.488e-02 7.699e-03 H+ 6.648e-04 6.445e-04 -3.177 -3.191 -0.013 0.00 OH- 3.500e-10 3.389e-10 -9.456 -9.470 -0.014 -4.77 H2O 5.551e+01 9.857e-01 1.744 -0.006 0.000 18.40 -C(-4) 9.441e-24 - CH4 9.441e-24 9.442e-24 -23.025 -23.025 0.000 39.06 +C(-4) 5.171e-25 + CH4 5.171e-25 5.172e-25 -24.286 -24.286 0.000 39.06 C(4) 8.833e-01 CO2 8.010e-01 8.010e-01 -0.096 -0.096 0.000 36.90 (CO2)2 4.082e-02 4.083e-02 -1.389 -1.389 0.000 73.80 HCO3- 6.648e-04 6.439e-04 -3.177 -3.191 -0.014 25.60 CO3-2 9.379e-11 8.258e-11 -10.028 -10.083 -0.055 -3.99 -H(0) 4.508e-14 - H2 2.254e-14 2.254e-14 -13.647 -13.647 0.000 28.53 +H(0) 2.181e-14 + H2 1.090e-14 1.090e-14 -13.962 -13.962 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.356 -51.356 0.000 32.72 + O2 0.000e+00 0.000e+00 -50.698 -50.698 0.000 32.72 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 96 atm) - CH4(g) -19.96 -23.02 -3.07 CH4 + CH4(g) -21.22 -24.29 -3.07 CH4 CO2(g) 1.83 -0.10 -1.93 CO2 Pressure 94.7 atm, phi 0.714 - H2(g) -10.47 -13.65 -3.17 H2 + H2(g) -10.79 -13.96 -3.17 H2 H2O(g) -0.40 -0.01 0.40 H2O Pressure 0.8 atm, phi 0.476 - O2(g) -48.21 -51.36 -3.15 O2 + O2(g) -47.55 -50.70 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6828,7 +6698,7 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 ----------------------------Description of solution---------------------------- pH = 3.177 Charge balance - pe = 1.879 Adjusted to redox equilibrium + pe = 2.022 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 400 Density (g/cm³) = 0.98654 Volume (L) = 1.05442 @@ -6836,7 +6706,7 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.867e-04 Mass of water (kg) = 9.990e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 9.370e-01 Temperature (°C) = 75.00 Pressure (atm) = 106.37 @@ -6854,27 +6724,27 @@ H2O(g) -0.03 9.337e-01 0.426 4.488e-02 5.370e-02 8.815e-03 H+ 6.867e-04 6.655e-04 -3.163 -3.177 -0.014 0.00 OH- 3.419e-10 3.308e-10 -9.466 -9.480 -0.014 -4.81 H2O 5.551e+01 9.848e-01 1.744 -0.007 0.000 18.39 -C(-4) 4.230e-23 - CH4 4.230e-23 4.231e-23 -22.374 -22.374 0.000 39.06 +C(-4) 3.067e-24 + CH4 3.067e-24 3.068e-24 -23.513 -23.513 0.000 39.06 C(4) 9.370e-01 CO2 8.454e-01 8.455e-01 -0.073 -0.073 0.000 36.88 (CO2)2 4.548e-02 4.549e-02 -1.342 -1.342 0.000 73.77 HCO3- 6.867e-04 6.649e-04 -3.163 -3.177 -0.014 25.65 CO3-2 9.501e-11 8.349e-11 -10.022 -10.078 -0.056 -3.88 -H(0) 6.421e-14 - H2 3.211e-14 3.211e-14 -13.493 -13.493 0.000 28.53 +H(0) 3.332e-14 + H2 1.666e-14 1.666e-14 -13.778 -13.778 0.000 28.53 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.673 -51.673 0.000 32.69 + O2 0.000e+00 0.000e+00 -51.076 -51.076 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 106 atm) - CH4(g) -19.30 -22.37 -3.08 CH4 + CH4(g) -20.44 -23.51 -3.08 CH4 CO2(g) 1.86 -0.07 -1.93 CO2 Pressure 105.4 atm, phi 0.687 - H2(g) -10.31 -13.49 -3.18 H2 + H2(g) -10.60 -13.78 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 0.9 atm, phi 0.426 - O2(g) -48.52 -51.67 -3.15 O2 + O2(g) -47.93 -51.08 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -6923,7 +6793,7 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance - pe = 1.968 Adjusted to redox equilibrium + pe = 1.905 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 409 Density (g/cm³) = 0.98730 Volume (L) = 1.05534 @@ -6949,27 +6819,27 @@ H2O(g) 0.02 1.046e+00 0.383 5.370e-02 6.365e-02 9.958e-03 H+ 7.045e-04 6.825e-04 -3.152 -3.166 -0.014 0.00 OH- 3.360e-10 3.251e-10 -9.474 -9.488 -0.014 -4.84 H2O 5.551e+01 9.842e-01 1.744 -0.007 0.000 18.38 -C(-4) 1.039e-23 - CH4 1.039e-23 1.039e-23 -22.983 -22.983 0.000 39.06 +C(-4) 3.318e-23 + CH4 3.318e-23 3.318e-23 -22.479 -22.479 0.000 39.06 C(4) 9.802e-01 CO2 8.807e-01 8.808e-01 -0.055 -0.055 0.000 36.87 (CO2)2 4.936e-02 4.937e-02 -1.307 -1.307 0.000 73.73 HCO3- 7.045e-04 6.819e-04 -3.152 -3.166 -0.014 25.70 CO3-2 9.612e-11 8.434e-11 -10.017 -10.074 -0.057 -3.78 -H(0) 4.444e-14 - H2 2.222e-14 2.222e-14 -13.653 -13.653 0.000 28.52 +H(0) 5.940e-14 + H2 2.970e-14 2.971e-14 -13.527 -13.527 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.362 -51.362 0.000 32.67 + O2 0.000e+00 0.000e+00 -51.587 -51.587 0.000 32.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 116 atm) - CH4(g) -19.90 -22.98 -3.08 CH4 + CH4(g) -19.40 -22.48 -3.08 CH4 CO2(g) 1.88 -0.06 -1.94 CO2 Pressure 115.4 atm, phi 0.662 - H2(g) -10.47 -13.65 -3.18 H2 + H2(g) -10.34 -13.53 -3.18 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.0 atm, phi 0.383 - O2(g) -48.21 -51.36 -3.16 O2 + O2(g) -48.43 -51.59 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7018,7 +6888,7 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 ----------------------------Description of solution---------------------------- pH = 3.157 Charge balance - pe = 2.153 Adjusted to redox equilibrium + pe = 1.990 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 417 Density (g/cm³) = 0.98799 Volume (L) = 1.05600 @@ -7044,27 +6914,27 @@ H2O(g) 0.07 1.170e+00 0.344 6.365e-02 7.477e-02 1.111e-02 H+ 7.197e-04 6.970e-04 -3.143 -3.157 -0.014 0.00 OH- 3.316e-10 3.207e-10 -9.479 -9.494 -0.015 -4.87 H2O 5.551e+01 9.836e-01 1.744 -0.007 0.000 18.38 -C(-4) 4.141e-25 - CH4 4.141e-25 4.141e-25 -24.383 -24.383 0.000 39.06 +C(-4) 8.335e-24 + CH4 8.335e-24 8.336e-24 -23.079 -23.079 0.000 39.06 C(4) 1.016e+00 CO2 9.101e-01 9.102e-01 -0.041 -0.041 0.000 36.85 (CO2)2 5.270e-02 5.271e-02 -1.278 -1.278 0.000 73.70 HCO3- 7.197e-04 6.963e-04 -3.143 -3.157 -0.014 25.74 CO3-2 9.718e-11 8.517e-11 -10.012 -10.070 -0.057 -3.68 -H(0) 1.956e-14 - H2 9.781e-15 9.783e-15 -14.010 -14.010 0.000 28.52 +H(0) 4.144e-14 + H2 2.072e-14 2.072e-14 -13.684 -13.684 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.657 -50.657 0.000 32.64 + O2 0.000e+00 0.000e+00 -51.282 -51.282 0.000 32.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 126 atm) - CH4(g) -21.30 -24.38 -3.09 CH4 + CH4(g) -19.99 -23.08 -3.09 CH4 CO2(g) 1.90 -0.04 -1.94 CO2 Pressure 124.9 atm, phi 0.640 - H2(g) -10.82 -14.01 -3.19 H2 + H2(g) -10.50 -13.68 -3.19 H2 H2O(g) -0.40 -0.01 0.39 H2O Pressure 1.2 atm, phi 0.344 - O2(g) -47.50 -50.66 -3.16 O2 + O2(g) -48.12 -51.28 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7113,7 +6983,7 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 ----------------------------Description of solution---------------------------- pH = 3.149 Charge balance - pe = 2.246 Adjusted to redox equilibrium + pe = 1.973 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 424 Density (g/cm³) = 0.98864 Volume (L) = 1.05647 @@ -7139,27 +7009,27 @@ H2O(g) 0.12 1.308e+00 0.310 7.477e-02 8.703e-02 1.226e-02 H+ 7.333e-04 7.100e-04 -3.135 -3.149 -0.014 0.00 OH- 3.281e-10 3.172e-10 -9.484 -9.499 -0.015 -4.90 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.37 -C(-4) 8.872e-26 - CH4 8.872e-26 8.874e-26 -25.052 -25.052 0.000 39.06 +C(-4) 1.345e-23 + CH4 1.345e-23 1.345e-23 -22.871 -22.871 0.000 39.06 C(4) 1.048e+00 CO2 9.357e-01 9.358e-01 -0.029 -0.029 0.000 36.83 (CO2)2 5.571e-02 5.572e-02 -1.254 -1.254 0.000 73.66 HCO3- 7.333e-04 7.093e-04 -3.135 -3.149 -0.014 25.78 CO3-2 9.824e-11 8.600e-11 -10.008 -10.065 -0.058 -3.59 -H(0) 1.313e-14 - H2 6.565e-15 6.566e-15 -14.183 -14.183 0.000 28.51 +H(0) 4.607e-14 + H2 2.304e-14 2.304e-14 -13.638 -13.638 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.319 -50.319 0.000 32.62 + O2 0.000e+00 0.000e+00 -51.383 -51.383 0.000 32.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 136 atm) - CH4(g) -21.96 -25.05 -3.09 CH4 + CH4(g) -19.78 -22.87 -3.09 CH4 CO2(g) 1.92 -0.03 -1.95 CO2 Pressure 134.5 atm, phi 0.618 - H2(g) -10.99 -14.18 -3.19 H2 + H2(g) -10.45 -13.64 -3.19 H2 H2O(g) -0.39 -0.01 0.39 H2O Pressure 1.3 atm, phi 0.310 - O2(g) -47.15 -50.32 -3.16 O2 + O2(g) -48.22 -51.38 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7208,7 +7078,7 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 ----------------------------Description of solution---------------------------- pH = 3.141 Charge balance - pe = 2.060 Adjusted to redox equilibrium + pe = 1.892 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 431 Density (g/cm³) = 0.98930 Volume (L) = 1.05681 @@ -7234,27 +7104,27 @@ H2O(g) 0.17 1.463e+00 0.278 8.703e-02 1.004e-01 1.338e-02 H+ 7.462e-04 7.224e-04 -3.127 -3.141 -0.014 0.00 OH- 3.252e-10 3.143e-10 -9.488 -9.503 -0.015 -4.94 H2O 5.551e+01 9.827e-01 1.744 -0.008 0.000 18.36 -C(-4) 3.179e-24 - CH4 3.179e-24 3.180e-24 -23.498 -23.498 0.000 39.05 +C(-4) 6.912e-23 + CH4 6.912e-23 6.913e-23 -22.160 -22.160 0.000 39.05 C(4) 1.077e+00 CO2 9.591e-01 9.592e-01 -0.018 -0.018 0.000 36.81 (CO2)2 5.854e-02 5.855e-02 -1.233 -1.232 0.000 73.63 HCO3- 7.462e-04 7.216e-04 -3.127 -3.142 -0.015 25.82 CO3-2 9.935e-11 8.688e-11 -10.003 -10.061 -0.058 -3.49 -H(0) 3.171e-14 - H2 1.585e-14 1.586e-14 -13.800 -13.800 0.000 28.51 +H(0) 6.847e-14 + H2 3.423e-14 3.424e-14 -13.466 -13.465 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.093 -51.093 0.000 32.59 + O2 0.000e+00 0.000e+00 -51.735 -51.735 0.000 32.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 146 atm) - CH4(g) -20.40 -23.50 -3.10 CH4 + CH4(g) -19.06 -22.16 -3.10 CH4 CO2(g) 1.94 -0.02 -1.95 CO2 Pressure 144.6 atm, phi 0.598 - H2(g) -10.60 -13.80 -3.20 H2 + H2(g) -10.27 -13.47 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.5 atm, phi 0.278 - O2(g) -47.92 -51.09 -3.17 O2 + O2(g) -48.57 -51.74 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7303,7 +7173,7 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 ----------------------------Description of solution---------------------------- pH = 3.134 Charge balance - pe = 1.950 Adjusted to redox equilibrium + pe = 2.032 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 437 Density (g/cm³) = 0.98999 Volume (L) = 1.05704 @@ -7329,27 +7199,27 @@ H2O(g) 0.21 1.640e+00 0.250 1.004e-01 1.149e-01 1.446e-02 H+ 7.591e-04 7.347e-04 -3.120 -3.134 -0.014 0.00 OH- 3.226e-10 3.117e-10 -9.491 -9.506 -0.015 -4.97 H2O 5.551e+01 9.822e-01 1.744 -0.008 0.000 18.35 -C(-4) 2.777e-23 - CH4 2.777e-23 2.777e-23 -22.556 -22.556 0.000 39.05 +C(-4) 6.070e-24 + CH4 6.070e-24 6.071e-24 -23.217 -23.217 0.000 39.05 C(4) 1.105e+00 CO2 9.817e-01 9.818e-01 -0.008 -0.008 0.000 36.79 (CO2)2 6.132e-02 6.133e-02 -1.212 -1.212 0.000 73.59 HCO3- 7.592e-04 7.339e-04 -3.120 -3.134 -0.015 25.87 CO3-2 1.006e-10 8.786e-11 -9.998 -10.056 -0.059 -3.38 -H(0) 5.378e-14 - H2 2.689e-14 2.690e-14 -13.570 -13.570 0.000 28.50 +H(0) 3.678e-14 + H2 1.839e-14 1.839e-14 -13.735 -13.735 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.562 -51.562 0.000 32.56 + O2 0.000e+00 0.000e+00 -51.205 -51.205 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 157 atm) - CH4(g) -19.45 -22.56 -3.11 CH4 + CH4(g) -20.11 -23.22 -3.11 CH4 CO2(g) 1.95 -0.01 -1.96 CO2 Pressure 155.6 atm, phi 0.577 - H2(g) -10.37 -13.57 -3.20 H2 + H2(g) -10.53 -13.74 -3.20 H2 H2O(g) -0.39 -0.01 0.38 H2O Pressure 1.6 atm, phi 0.250 - O2(g) -48.39 -51.56 -3.18 O2 + O2(g) -48.03 -51.20 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7398,7 +7268,7 @@ H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 ----------------------------Description of solution---------------------------- pH = 3.126 Charge balance - pe = 1.990 Adjusted to redox equilibrium + pe = 2.120 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 444 Density (g/cm³) = 0.99075 Volume (L) = 1.05719 @@ -7424,27 +7294,27 @@ H2O(g) 0.27 1.845e+00 0.224 1.149e-01 1.303e-01 1.547e-02 H+ 7.726e-04 7.475e-04 -3.112 -3.126 -0.014 0.00 OH- 3.204e-10 3.095e-10 -9.494 -9.509 -0.015 -5.01 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.34 -C(-4) 1.540e-23 - CH4 1.540e-23 1.540e-23 -22.812 -22.812 0.000 39.05 +C(-4) 1.408e-24 + CH4 1.408e-24 1.408e-24 -23.852 -23.851 0.000 39.05 C(4) 1.133e+00 CO2 1.004e+00 1.004e+00 0.002 0.002 0.000 36.77 (CO2)2 6.416e-02 6.417e-02 -1.193 -1.193 0.000 73.54 HCO3- 7.726e-04 7.468e-04 -3.112 -3.127 -0.015 25.92 CO3-2 1.019e-10 8.896e-11 -9.992 -10.051 -0.059 -3.26 -H(0) 4.576e-14 - H2 2.288e-14 2.288e-14 -13.641 -13.640 0.000 28.50 +H(0) 2.516e-14 + H2 1.258e-14 1.258e-14 -13.900 -13.900 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.432 -51.432 0.000 32.53 + O2 0.000e+00 0.000e+00 -50.886 -50.886 0.000 32.53 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 170 atm) - CH4(g) -19.70 -22.81 -3.11 CH4 + CH4(g) -20.74 -23.85 -3.11 CH4 CO2(g) 1.97 0.00 -1.97 CO2 Pressure 168.0 atm, phi 0.555 - H2(g) -10.43 -13.64 -3.21 H2 + H2(g) -10.69 -13.90 -3.21 H2 H2O(g) -0.38 -0.01 0.38 H2O Pressure 1.8 atm, phi 0.224 - O2(g) -48.25 -51.43 -3.18 O2 + O2(g) -47.70 -50.89 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7493,7 +7363,7 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 ----------------------------Description of solution---------------------------- pH = 3.118 Charge balance - pe = 2.109 Adjusted to redox equilibrium + pe = 3.464 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 452 Density (g/cm³) = 0.99159 Volume (L) = 1.05726 @@ -7501,13 +7371,13 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.871e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.162e+00 Temperature (°C) = 75.00 Pressure (atm) = 184.57 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 28 + Iterations = 31 Total H = 1.107190e+02 Total O = 5.767786e+01 @@ -7519,27 +7389,27 @@ H2O(g) 0.32 2.085e+00 0.200 1.303e-01 1.467e-01 1.639e-02 H+ 7.871e-04 7.614e-04 -3.104 -3.118 -0.014 0.00 OH- 3.184e-10 3.074e-10 -9.497 -9.512 -0.015 -5.05 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 18.33 -C(-4) 1.984e-24 - CH4 1.984e-24 1.984e-24 -23.703 -23.702 0.000 39.05 +C(-4) 2.882e-35 + CH4 2.882e-35 2.882e-35 -34.540 -34.540 0.000 39.05 C(4) 1.162e+00 CO2 1.027e+00 1.027e+00 0.012 0.012 0.000 36.75 (CO2)2 6.714e-02 6.716e-02 -1.173 -1.173 0.000 73.49 HCO3- 7.871e-04 7.606e-04 -3.104 -3.119 -0.015 25.99 CO3-2 1.035e-10 9.026e-11 -9.985 -10.045 -0.060 -3.12 -H(0) 2.699e-14 - H2 1.350e-14 1.350e-14 -13.870 -13.870 0.000 28.49 +H(0) 5.270e-17 + H2 2.635e-17 2.635e-17 -16.579 -16.579 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.986 -50.986 0.000 32.49 + O2 0.000e+00 0.000e+00 -45.540 -45.540 0.000 32.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 185 atm) - CH4(g) -20.58 -23.70 -3.12 CH4 + CH4(g) -31.42 -34.54 -3.12 CH4 CO2(g) 1.99 0.01 -1.98 CO2 Pressure 182.5 atm, phi 0.533 - H2(g) -10.66 -13.87 -3.21 H2 + H2(g) -13.37 -16.58 -3.21 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.1 atm, phi 0.200 - O2(g) -47.80 -50.99 -3.19 O2 + O2(g) -42.35 -45.54 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7588,7 +7458,7 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 ----------------------------Description of solution---------------------------- pH = 3.110 Charge balance - pe = 2.181 Adjusted to redox equilibrium + pe = 2.207 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 460 Density (g/cm³) = 0.99256 Volume (L) = 1.05726 @@ -7596,13 +7466,13 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 Activity of water = 0.981 Ionic strength (mol/kgw) = 8.031e-04 Mass of water (kg) = 9.970e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.193e+00 Temperature (°C) = 75.00 Pressure (atm) = 201.89 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 29 Total H = 1.106846e+02 Total O = 5.772096e+01 @@ -7614,27 +7484,27 @@ H2O(g) 0.37 2.368e+00 0.178 1.467e-01 1.639e-01 1.719e-02 H+ 8.031e-04 7.766e-04 -3.095 -3.110 -0.015 0.00 OH- 3.166e-10 3.056e-10 -9.499 -9.515 -0.015 -5.11 H2O 5.551e+01 9.809e-01 1.744 -0.008 0.000 18.32 -C(-4) 6.179e-25 - CH4 6.179e-25 6.180e-25 -24.209 -24.209 0.000 39.04 +C(-4) 3.851e-25 + CH4 3.851e-25 3.852e-25 -24.414 -24.414 0.000 39.04 C(4) 1.193e+00 CO2 1.051e+00 1.052e+00 0.022 0.022 0.000 36.72 (CO2)2 7.034e-02 7.035e-02 -1.153 -1.153 0.000 73.43 HCO3- 8.031e-04 7.758e-04 -3.095 -3.110 -0.015 26.06 CO3-2 1.054e-10 9.180e-11 -9.977 -10.037 -0.060 -2.95 -H(0) 1.982e-14 - H2 9.909e-15 9.911e-15 -14.004 -14.004 0.000 28.49 +H(0) 1.761e-14 + H2 8.805e-15 8.806e-15 -14.055 -14.055 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.731 -50.731 0.000 32.45 + O2 0.000e+00 0.000e+00 -50.602 -50.602 0.000 32.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 202 atm) - CH4(g) -21.08 -24.21 -3.13 CH4 + CH4(g) -21.28 -24.41 -3.13 CH4 CO2(g) 2.01 0.02 -1.99 CO2 Pressure 199.5 atm, phi 0.510 - H2(g) -10.78 -14.00 -3.22 H2 + H2(g) -10.84 -14.06 -3.22 H2 H2O(g) -0.38 -0.01 0.37 H2O Pressure 2.4 atm, phi 0.178 - O2(g) -47.53 -50.73 -3.20 O2 + O2(g) -47.40 -50.60 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7683,7 +7553,7 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 ----------------------------Description of solution---------------------------- pH = 3.100 Charge balance - pe = 2.157 Adjusted to redox equilibrium + pe = 2.526 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 469 Density (g/cm³) = 0.99369 Volume (L) = 1.05716 @@ -7691,11 +7561,11 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.210e-04 Mass of water (kg) = 9.967e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.226e+00 Temperature (°C) = 75.00 Pressure (atm) = 222.54 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 52 Total H = 1.106489e+02 @@ -7709,27 +7579,27 @@ H2O(g) 0.43 2.704e+00 0.158 1.639e-01 1.818e-01 1.784e-02 H+ 8.210e-04 7.937e-04 -3.086 -3.100 -0.015 0.00 OH- 3.151e-10 3.041e-10 -9.502 -9.517 -0.015 -5.17 H2O 5.551e+01 9.804e-01 1.744 -0.009 0.000 18.30 -C(-4) 1.149e-24 - CH4 1.149e-24 1.149e-24 -23.940 -23.940 0.000 39.04 +C(-4) 1.271e-27 + CH4 1.271e-27 1.271e-27 -26.896 -26.896 0.000 39.04 C(4) 1.226e+00 CO2 1.077e+00 1.077e+00 0.032 0.032 0.000 36.68 (CO2)2 7.382e-02 7.383e-02 -1.132 -1.132 0.000 73.37 HCO3- 8.210e-04 7.928e-04 -3.086 -3.101 -0.015 26.14 CO3-2 1.077e-10 9.367e-11 -9.968 -10.028 -0.061 -2.76 -H(0) 2.269e-14 - H2 1.134e-14 1.135e-14 -13.945 -13.945 0.000 28.48 +H(0) 4.138e-15 + H2 2.069e-15 2.069e-15 -14.684 -14.684 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.866 -50.866 0.000 32.40 + O2 0.000e+00 0.000e+00 -49.361 -49.361 0.000 32.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 223 atm) - CH4(g) -20.80 -23.94 -3.14 CH4 + CH4(g) -23.75 -26.90 -3.14 CH4 CO2(g) 2.03 0.03 -2.00 CO2 Pressure 219.8 atm, phi 0.487 - H2(g) -10.72 -13.95 -3.23 H2 + H2(g) -11.46 -14.68 -3.23 H2 H2O(g) -0.37 -0.01 0.36 H2O Pressure 2.7 atm, phi 0.158 - O2(g) -47.66 -50.87 -3.21 O2 + O2(g) -46.15 -49.36 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7778,7 +7648,7 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 ----------------------------Description of solution---------------------------- pH = 3.090 Charge balance - pe = 2.124 Adjusted to redox equilibrium + pe = 2.114 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 480 Density (g/cm³) = 0.99500 Volume (L) = 1.05696 @@ -7786,11 +7656,11 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 Activity of water = 0.980 Ionic strength (mol/kgw) = 8.413e-04 Mass of water (kg) = 9.964e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.261e+00 Temperature (°C) = 75.00 Pressure (atm) = 247.32 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 60 Total H = 1.106123e+02 @@ -7804,27 +7674,27 @@ H2O(g) 0.49 3.103e+00 0.140 1.818e-01 2.001e-01 1.830e-02 H+ 8.413e-04 8.131e-04 -3.075 -3.090 -0.015 0.00 OH- 3.140e-10 3.030e-10 -9.503 -9.519 -0.016 -5.24 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.28 -C(-4) 2.508e-24 - CH4 2.508e-24 2.509e-24 -23.601 -23.601 0.000 39.03 +C(-4) 3.034e-24 + CH4 3.034e-24 3.035e-24 -23.518 -23.518 0.000 39.03 C(4) 1.261e+00 CO2 1.104e+00 1.105e+00 0.043 0.043 0.000 36.64 (CO2)2 7.762e-02 7.764e-02 -1.110 -1.110 0.000 73.28 HCO3- 8.413e-04 8.122e-04 -3.075 -3.090 -0.015 26.24 CO3-2 1.105e-10 9.594e-11 -9.957 -10.018 -0.061 -2.53 -H(0) 2.696e-14 - H2 1.348e-14 1.348e-14 -13.870 -13.870 0.000 28.47 +H(0) 2.827e-14 + H2 1.414e-14 1.414e-14 -13.850 -13.850 0.000 28.47 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -51.036 -51.036 0.000 32.34 + O2 0.000e+00 0.000e+00 -51.050 -51.050 0.000 32.34 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 247 atm) - CH4(g) -20.44 -23.60 -3.16 CH4 + CH4(g) -20.36 -23.52 -3.16 CH4 CO2(g) 2.05 0.04 -2.01 CO2 Pressure 244.2 atm, phi 0.464 - H2(g) -10.63 -13.87 -3.24 H2 + H2(g) -10.61 -13.85 -3.24 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.1 atm, phi 0.140 - O2(g) -47.82 -51.04 -3.22 O2 + O2(g) -47.83 -51.05 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7873,7 +7743,7 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 ----------------------------Description of solution---------------------------- pH = 3.078 Charge balance - pe = 2.151 Adjusted to redox equilibrium + pe = 2.037 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 492 Density (g/cm³) = 0.99654 Volume (L) = 1.05664 @@ -7881,11 +7751,11 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.646e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.298e+00 Temperature (°C) = 75.00 Pressure (atm) = 277.14 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 67 Total H = 1.105752e+02 @@ -7899,27 +7769,27 @@ H2O(g) 0.55 3.579e+00 0.123 2.001e-01 2.186e-01 1.854e-02 H+ 8.646e-04 8.353e-04 -3.063 -3.078 -0.015 0.00 OH- 3.134e-10 3.023e-10 -9.504 -9.520 -0.016 -5.33 H2O 5.551e+01 9.793e-01 1.744 -0.009 0.000 18.26 -C(-4) 1.866e-24 - CH4 1.866e-24 1.866e-24 -23.729 -23.729 0.000 39.03 +C(-4) 1.546e-23 + CH4 1.546e-23 1.547e-23 -22.811 -22.811 0.000 39.03 C(4) 1.298e+00 CO2 1.134e+00 1.134e+00 0.055 0.055 0.000 36.59 (CO2)2 8.181e-02 8.183e-02 -1.087 -1.087 0.000 73.19 HCO3- 8.646e-04 8.343e-04 -3.063 -3.079 -0.015 26.36 CO3-2 1.139e-10 9.872e-11 -9.944 -10.006 -0.062 -2.26 -H(0) 2.439e-14 - H2 1.219e-14 1.220e-14 -13.914 -13.914 0.000 28.45 +H(0) 4.138e-14 + H2 2.069e-14 2.069e-14 -13.684 -13.684 0.000 28.45 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.973 -50.973 0.000 32.27 + O2 0.000e+00 0.000e+00 -51.405 -51.405 0.000 32.27 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 277 atm) - CH4(g) -20.55 -23.73 -3.18 CH4 + CH4(g) -19.63 -22.81 -3.18 CH4 CO2(g) 2.08 0.05 -2.03 CO2 Pressure 273.6 atm, phi 0.441 - H2(g) -10.66 -13.91 -3.25 H2 + H2(g) -10.43 -13.68 -3.25 H2 H2O(g) -0.36 -0.01 0.35 H2O Pressure 3.6 atm, phi 0.123 - O2(g) -47.74 -50.97 -3.23 O2 + O2(g) -48.17 -51.41 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -7968,7 +7838,7 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 ----------------------------Description of solution---------------------------- pH = 3.065 Charge balance - pe = 2.230 Adjusted to redox equilibrium + pe = 2.051 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 506 Density (g/cm³) = 0.99835 Volume (L) = 1.05616 @@ -7976,11 +7846,11 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 Activity of water = 0.979 Ionic strength (mol/kgw) = 8.914e-04 Mass of water (kg) = 9.957e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.339e+00 Temperature (°C) = 75.00 Pressure (atm) = 313.08 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 76 Total H = 1.105382e+02 @@ -7994,27 +7864,27 @@ H2O(g) 0.62 4.146e+00 0.109 2.186e-01 2.371e-01 1.851e-02 H+ 8.914e-04 8.608e-04 -3.050 -3.065 -0.015 0.00 OH- 3.135e-10 3.022e-10 -9.504 -9.520 -0.016 -5.43 H2O 5.551e+01 9.787e-01 1.744 -0.009 0.000 18.23 -C(-4) 5.452e-25 - CH4 5.452e-25 5.453e-25 -24.263 -24.263 0.000 39.02 +C(-4) 1.488e-23 + CH4 1.488e-23 1.488e-23 -22.828 -22.827 0.000 39.02 C(4) 1.339e+00 CO2 1.165e+00 1.166e+00 0.066 0.067 0.000 36.53 (CO2)2 8.643e-02 8.645e-02 -1.063 -1.063 0.000 73.07 HCO3- 8.914e-04 8.598e-04 -3.050 -3.066 -0.016 26.50 CO3-2 1.180e-10 1.021e-10 -9.928 -9.991 -0.063 -1.94 -H(0) 1.739e-14 - H2 8.695e-15 8.697e-15 -14.061 -14.061 0.000 28.44 +H(0) 3.975e-14 + H2 1.987e-14 1.988e-14 -13.702 -13.702 0.000 28.44 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.708 -50.708 0.000 32.18 + O2 0.000e+00 0.000e+00 -51.399 -51.399 0.000 32.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 313 atm) - CH4(g) -21.07 -24.26 -3.20 CH4 + CH4(g) -19.63 -22.83 -3.20 CH4 CO2(g) 2.11 0.07 -2.05 CO2 Pressure 308.9 atm, phi 0.420 - H2(g) -10.79 -14.06 -3.27 H2 + H2(g) -10.43 -13.70 -3.27 H2 H2O(g) -0.35 -0.01 0.34 H2O Pressure 4.1 atm, phi 0.109 - O2(g) -47.46 -50.71 -3.25 O2 + O2(g) -48.15 -51.40 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8063,7 +7933,7 @@ H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 ----------------------------Description of solution---------------------------- pH = 3.050 Charge balance - pe = 2.295 Adjusted to redox equilibrium + pe = 2.124 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 522 Density (g/cm³) = 1.00048 Volume (L) = 1.05549 @@ -8071,13 +7941,13 @@ H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 Activity of water = 0.978 Ionic strength (mol/kgw) = 9.224e-04 Mass of water (kg) = 9.954e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 75.00 Pressure (atm) = 356.38 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 86 + Iterations = 85 Total H = 1.105018e+02 Total O = 5.800454e+01 @@ -8089,40 +7959,33 @@ H2O(g) 0.68 4.819e+00 0.096 2.371e-01 2.553e-01 1.819e-02 H+ 9.224e-04 8.903e-04 -3.035 -3.050 -0.015 0.00 OH- 3.144e-10 3.029e-10 -9.502 -9.519 -0.016 -5.54 H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 18.20 -C(-4) 2.089e-25 - CH4 2.089e-25 2.090e-25 -24.680 -24.680 0.000 39.01 +C(-4) 4.894e-24 + CH4 4.894e-24 4.895e-24 -23.310 -23.310 0.000 39.01 C(4) 1.383e+00 CO2 1.199e+00 1.199e+00 0.079 0.079 0.000 36.47 (CO2)2 9.152e-02 9.154e-02 -1.038 -1.038 0.000 72.93 HCO3- 9.224e-04 8.892e-04 -3.035 -3.051 -0.016 26.67 CO3-2 1.231e-10 1.064e-10 -9.910 -9.973 -0.064 -1.57 -H(0) 1.320e-14 - H2 6.602e-15 6.603e-15 -14.180 -14.180 0.000 28.42 +H(0) 2.905e-14 + H2 1.452e-14 1.453e-14 -13.838 -13.838 0.000 28.42 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -50.504 -50.504 0.000 32.08 + O2 0.000e+00 0.000e+00 -51.162 -51.162 0.000 32.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 356 atm) - CH4(g) -21.46 -24.68 -3.22 CH4 + CH4(g) -20.09 -23.31 -3.22 CH4 CO2(g) 2.15 0.08 -2.07 CO2 Pressure 351.6 atm, phi 0.401 - H2(g) -10.89 -14.18 -3.29 H2 + H2(g) -10.55 -13.84 -3.29 H2 H2O(g) -0.33 -0.01 0.32 H2O Pressure 4.8 atm, phi 0.096 - O2(g) -47.23 -50.50 -3.27 O2 + O2(g) -47.89 -51.16 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 3. @@ -8165,7 +8028,7 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 ----------------------------Description of solution---------------------------- pH = 3.034 Charge balance - pe = 12.341 Adjusted to redox equilibrium + pe = 2.027 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 541 Density (g/cm³) = 1.00298 Volume (L) = 1.05459 @@ -8173,13 +8036,13 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 Activity of water = 0.977 Ionic strength (mol/kgw) = 9.585e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.431e+00 Temperature (°C) = 75.00 Pressure (atm) = 408.56 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 122 (223 overall) + Iterations = 96 Total H = 1.104668e+02 Total O = 5.808036e+01 @@ -8191,40 +8054,33 @@ H2O(g) 0.75 5.616e+00 0.085 2.553e-01 2.728e-01 1.752e-02 H+ 9.585e-04 9.247e-04 -3.018 -3.034 -0.016 0.00 OH- 3.166e-10 3.048e-10 -9.500 -9.516 -0.016 -5.68 H2O 5.551e+01 9.773e-01 1.744 -0.010 0.000 18.16 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.932 -104.932 0.000 39.00 +C(-4) 3.786e-23 + CH4 3.786e-23 3.787e-23 -22.422 -22.422 0.000 39.00 C(4) 1.431e+00 CO2 1.235e+00 1.236e+00 0.092 0.092 0.000 36.39 (CO2)2 9.711e-02 9.713e-02 -1.013 -1.013 0.000 72.77 HCO3- 9.585e-04 9.235e-04 -3.018 -3.035 -0.016 26.86 CO3-2 1.295e-10 1.116e-10 -9.888 -9.952 -0.065 -1.13 -H(0) 1.096e-34 - H2 5.478e-35 5.479e-35 -34.261 -34.261 0.000 28.40 -O(0) 8.268e-11 - O2 4.134e-11 4.135e-11 -10.384 -10.384 0.000 31.97 +H(0) 4.647e-14 + H2 2.323e-14 2.324e-14 -13.634 -13.634 0.000 28.40 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.612 -51.612 0.000 31.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 409 atm) - CH4(g) -101.68 -104.93 -3.25 CH4 + CH4(g) -19.17 -22.42 -3.25 CH4 CO2(g) 2.19 0.09 -2.10 CO2 Pressure 402.9 atm, phi 0.385 - H2(g) -30.95 -34.26 -3.31 H2 + H2(g) -10.33 -13.63 -3.31 H2 H2O(g) -0.32 -0.01 0.31 H2O Pressure 5.6 atm, phi 0.085 - O2(g) -7.09 -10.38 -3.30 O2 + O2(g) -48.32 -51.61 -3.30 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 23. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 3. @@ -8267,7 +8123,7 @@ H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 ----------------------------Description of solution---------------------------- pH = 3.016 Charge balance - pe = 12.359 Adjusted to redox equilibrium + pe = 1.964 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 563 Density (g/cm³) = 1.00591 Volume (L) = 1.05341 @@ -8275,13 +8131,13 @@ H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 Activity of water = 0.977 Ionic strength (mol/kgw) = 1.001e-03 Mass of water (kg) = 9.948e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.481e+00 Temperature (°C) = 75.00 Pressure (atm) = 471.44 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 38 (139 overall) Total H = 1.104339e+02 Total O = 5.816398e+01 @@ -8293,40 +8149,33 @@ H2O(g) 0.82 6.552e+00 0.076 2.728e-01 2.893e-01 1.646e-02 H+ 1.001e-03 9.647e-04 -3.000 -3.016 -0.016 0.00 OH- 3.203e-10 3.082e-10 -9.494 -9.511 -0.017 -5.84 H2O 5.551e+01 9.766e-01 1.744 -0.010 0.000 18.11 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.948 -104.948 0.000 38.98 +C(-4) 1.603e-22 + CH4 1.603e-22 1.603e-22 -21.795 -21.795 0.000 38.98 C(4) 1.481e+00 CO2 1.274e+00 1.274e+00 0.105 0.105 0.000 36.29 (CO2)2 1.032e-01 1.033e-01 -0.986 -0.986 0.000 72.58 HCO3- 1.001e-03 9.634e-04 -3.000 -3.016 -0.016 27.09 CO3-2 1.374e-10 1.181e-10 -9.862 -9.928 -0.066 -0.62 -H(0) 1.034e-34 - H2 5.169e-35 5.170e-35 -34.287 -34.286 0.000 28.38 -O(0) 8.270e-11 - O2 4.135e-11 4.136e-11 -10.384 -10.383 0.000 31.83 +H(0) 6.347e-14 + H2 3.174e-14 3.174e-14 -13.498 -13.498 0.000 28.38 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.933 -51.933 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 471 atm) - CH4(g) -101.66 -104.95 -3.29 CH4 + CH4(g) -18.50 -21.79 -3.29 CH4 CO2(g) 2.24 0.11 -2.13 CO2 Pressure 464.9 atm, phi 0.372 - H2(g) -30.95 -34.29 -3.34 H2 + H2(g) -10.16 -13.50 -3.34 H2 H2O(g) -0.30 -0.01 0.29 H2O Pressure 6.6 atm, phi 0.076 - O2(g) -7.06 -10.38 -3.33 O2 + O2(g) -48.61 -51.93 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 24. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 3. @@ -8369,7 +8218,7 @@ H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 ----------------------------Description of solution---------------------------- pH = 2.995 Charge balance - pe = 12.378 Adjusted to redox equilibrium + pe = 2.055 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 589 Density (g/cm³) = 1.00936 Volume (L) = 1.05188 @@ -8377,11 +8226,11 @@ H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 Activity of water = 0.976 Ionic strength (mol/kgw) = 1.050e-03 Mass of water (kg) = 9.945e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.535e+00 Temperature (°C) = 75.00 Pressure (atm) = 547.25 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.104039e+02 @@ -8395,40 +8244,33 @@ H2O(g) 0.88 7.646e+00 0.068 2.893e-01 3.042e-01 1.496e-02 H+ 1.050e-03 1.012e-03 -2.979 -2.995 -0.016 0.00 OH- 3.262e-10 3.137e-10 -9.486 -9.504 -0.017 -6.01 H2O 5.551e+01 9.757e-01 1.744 -0.011 0.000 18.05 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.969 -104.969 0.000 38.96 +C(-4) 4.146e-23 + CH4 4.146e-23 4.147e-23 -22.382 -22.382 0.000 38.96 C(4) 1.535e+00 CO2 1.314e+00 1.315e+00 0.119 0.119 0.000 36.18 (CO2)2 1.099e-01 1.100e-01 -0.959 -0.959 0.000 72.36 HCO3- 1.050e-03 1.010e-03 -2.979 -2.996 -0.017 27.35 CO3-2 1.474e-10 1.263e-10 -9.832 -9.899 -0.067 -0.02 -H(0) 9.645e-35 - H2 4.822e-35 4.824e-35 -34.317 -34.317 0.000 28.36 -O(0) 8.270e-11 - O2 4.135e-11 4.136e-11 -10.383 -10.383 0.000 31.68 +H(0) 4.274e-14 + H2 2.137e-14 2.138e-14 -13.670 -13.670 0.000 28.36 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -51.650 -51.650 0.000 31.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 547 atm) - CH4(g) -101.63 -104.97 -3.34 CH4 + CH4(g) -19.05 -22.38 -3.34 CH4 CO2(g) 2.29 0.12 -2.17 CO2 Pressure 539.6 atm, phi 0.364 - H2(g) -30.95 -34.32 -3.37 H2 + H2(g) -10.30 -13.67 -3.37 H2 H2O(g) -0.28 -0.01 0.27 H2O Pressure 7.6 atm, phi 0.068 - O2(g) -7.02 -10.38 -3.36 O2 + O2(g) -48.29 -51.65 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 25. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 3. @@ -8471,7 +8313,7 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 ----------------------------Description of solution---------------------------- pH = 2.972 Charge balance - pe = 12.400 Adjusted to redox equilibrium + pe = 12.035 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 619 Density (g/cm³) = 1.01339 Volume (L) = 1.04992 @@ -8479,13 +8321,13 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 Activity of water = 0.975 Ionic strength (mol/kgw) = 1.108e-03 Mass of water (kg) = 9.943e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.593e+00 Temperature (°C) = 75.00 Pressure (atm) = 638.75 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 87 (188 overall) Total H = 1.103780e+02 Total O = 5.835630e+01 @@ -8498,39 +8340,32 @@ H2O(g) 0.95 8.913e+00 0.062 3.042e-01 3.172e-01 1.297e-02 OH- 3.351e-10 3.220e-10 -9.475 -9.492 -0.017 -6.22 H2O 5.551e+01 9.749e-01 1.744 -0.011 0.000 17.99 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -104.996 -104.996 0.000 38.94 + CH4 0.000e+00 0.000e+00 -102.078 -102.078 0.000 38.94 C(4) 1.593e+00 CO2 1.357e+00 1.357e+00 0.133 0.133 0.000 36.05 (CO2)2 1.172e-01 1.173e-01 -0.931 -0.931 0.000 72.11 HCO3- 1.108e-03 1.065e-03 -2.955 -2.973 -0.017 27.65 CO3-2 1.600e-10 1.367e-10 -9.796 -9.864 -0.068 0.66 -H(0) 8.872e-35 - H2 4.436e-35 4.437e-35 -34.353 -34.353 0.000 28.33 -O(0) 8.272e-11 - O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.50 +H(0) 4.759e-34 + H2 2.380e-34 2.380e-34 -33.624 -33.623 0.000 28.33 +O(0) 3.058e-12 + O2 1.529e-12 1.529e-12 -11.816 -11.815 0.000 31.50 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 639 atm) - CH4(g) -101.61 -105.00 -3.39 CH4 + CH4(g) -98.69 -102.08 -3.39 CH4 CO2(g) 2.36 0.13 -2.22 CO2 Pressure 629.8 atm, phi 0.360 - H2(g) -30.95 -34.35 -3.41 H2 + H2(g) -30.22 -33.62 -3.41 H2 H2O(g) -0.26 -0.01 0.25 H2O Pressure 8.9 atm, phi 0.062 - O2(g) -6.98 -10.38 -3.40 O2 + O2(g) -8.41 -11.82 -3.40 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 26. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 3. @@ -8573,7 +8408,7 @@ H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 ----------------------------Description of solution---------------------------- pH = 2.946 Charge balance - pe = 12.424 Adjusted to redox equilibrium + pe = 12.581 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 655 Density (g/cm³) = 1.01812 Volume (L) = 1.04745 @@ -8581,13 +8416,13 @@ H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 Activity of water = 0.974 Ionic strength (mol/kgw) = 1.177e-03 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.653e+00 Temperature (°C) = 75.00 Pressure (atm) = 749.41 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 33 (134 overall) + Iterations = 44 (145 overall) Total H = 1.103572e+02 Total O = 5.846543e+01 @@ -8600,39 +8435,32 @@ H2O(g) 1.02 1.037e+01 0.057 3.172e-01 3.276e-01 1.043e-02 OH- 3.482e-10 3.342e-10 -9.458 -9.476 -0.018 -6.45 H2O 5.551e+01 9.740e-01 1.744 -0.011 0.000 17.91 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.032 -105.032 0.000 38.91 + CH4 0.000e+00 0.000e+00 -106.294 -106.294 0.000 38.91 C(4) 1.653e+00 CO2 1.402e+00 1.402e+00 0.147 0.147 0.000 35.91 (CO2)2 1.251e-01 1.251e-01 -0.903 -0.903 0.000 71.82 HCO3- 1.177e-03 1.131e-03 -2.929 -2.947 -0.017 27.99 CO3-2 1.762e-10 1.500e-10 -9.754 -9.824 -0.070 1.44 -H(0) 8.024e-35 - H2 4.012e-35 4.013e-35 -34.397 -34.397 0.000 28.29 -O(0) 8.272e-11 - O2 4.136e-11 4.137e-11 -10.383 -10.383 0.000 31.30 +H(0) 3.879e-35 + H2 1.940e-35 1.940e-35 -34.712 -34.712 0.000 28.29 +O(0) 3.764e-10 + O2 1.882e-10 1.883e-10 -9.725 -9.725 0.000 31.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 749 atm) - CH4(g) -101.58 -105.03 -3.46 CH4 + CH4(g) -102.84 -106.29 -3.46 CH4 CO2(g) 2.43 0.15 -2.28 CO2 Pressure 739.0 atm, phi 0.363 - H2(g) -30.94 -34.40 -3.45 H2 + H2(g) -31.26 -34.71 -3.45 H2 H2O(g) -0.23 -0.01 0.22 H2O Pressure 10.4 atm, phi 0.057 - O2(g) -6.93 -10.38 -3.45 O2 + O2(g) -6.27 -9.73 -3.45 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 27. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 3. @@ -8675,7 +8503,7 @@ H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 ----------------------------Description of solution---------------------------- pH = 2.917 Charge balance - pe = 12.450 Adjusted to redox equilibrium + pe = 12.608 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 698 Density (g/cm³) = 1.02365 Volume (L) = 1.04435 @@ -8683,11 +8511,11 @@ H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.259e-03 Mass of water (kg) = 9.939e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.716e+00 Temperature (°C) = 75.00 Pressure (atm) = 883.67 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.103426e+02 @@ -8702,39 +8530,32 @@ H2O(g) 1.08 1.202e+01 0.053 3.276e-01 3.349e-01 7.291e-03 OH- 3.673e-10 3.521e-10 -9.435 -9.453 -0.018 -6.70 H2O 5.551e+01 9.731e-01 1.744 -0.012 0.000 17.82 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.078 -105.077 0.000 38.88 + CH4 0.000e+00 0.000e+00 -106.340 -106.340 0.000 38.88 C(4) 1.716e+00 CO2 1.448e+00 1.448e+00 0.161 0.161 0.000 35.74 (CO2)2 1.335e-01 1.335e-01 -0.875 -0.875 0.000 71.48 HCO3- 1.259e-03 1.208e-03 -2.900 -2.918 -0.018 28.38 CO3-2 1.974e-10 1.673e-10 -9.705 -9.776 -0.072 2.33 -H(0) 7.106e-35 - H2 3.553e-35 3.554e-35 -34.449 -34.449 0.000 28.26 -O(0) 8.273e-11 - O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 31.07 +H(0) 3.436e-35 + H2 1.718e-35 1.718e-35 -34.765 -34.765 0.000 28.26 +O(0) 3.765e-10 + O2 1.882e-10 1.883e-10 -9.725 -9.725 0.000 31.07 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 884 atm) - CH4(g) -101.54 -105.08 -3.53 CH4 + CH4(g) -102.81 -106.34 -3.53 CH4 CO2(g) 2.51 0.16 -2.35 CO2 Pressure 871.7 atm, phi 0.375 - H2(g) -30.94 -34.45 -3.51 H2 + H2(g) -31.25 -34.76 -3.51 H2 H2O(g) -0.20 -0.01 0.18 H2O Pressure 12.0 atm, phi 0.053 - O2(g) -6.87 -10.38 -3.52 O2 + O2(g) -6.21 -9.73 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 28. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 3. @@ -8777,7 +8598,7 @@ H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 ----------------------------Description of solution---------------------------- pH = 2.885 Charge balance - pe = 12.480 Adjusted to redox equilibrium + pe = 12.638 Adjusted to redox equilibrium Specific Conductance (µS/cm, 75°C) = 749 Density (g/cm³) = 1.03011 Volume (L) = 1.04050 @@ -8785,13 +8606,13 @@ H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.357e-03 Mass of water (kg) = 9.939e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.781e+00 Temperature (°C) = 75.00 Pressure (atm) = 1047.32 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 (135 overall) + Iterations = 37 (138 overall) Total H = 1.103356e+02 Total O = 5.870889e+01 @@ -8804,26 +8625,26 @@ H2O(g) 1.14 1.386e+01 0.051 3.349e-01 3.384e-01 3.493e-03 OH- 3.950e-10 3.783e-10 -9.403 -9.422 -0.019 -6.98 H2O 5.551e+01 9.721e-01 1.744 -0.012 0.000 17.72 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -105.136 -105.136 0.000 38.84 + CH4 0.000e+00 0.000e+00 -106.398 -106.398 0.000 38.84 C(4) 1.781e+00 CO2 1.495e+00 1.496e+00 0.175 0.175 0.000 35.55 (CO2)2 1.423e-01 1.424e-01 -0.847 -0.847 0.000 71.10 HCO3- 1.357e-03 1.301e-03 -2.867 -2.886 -0.018 28.83 CO3-2 2.254e-10 1.903e-10 -9.647 -9.721 -0.074 3.34 -H(0) 6.132e-35 - H2 3.066e-35 3.067e-35 -34.513 -34.513 0.000 28.21 -O(0) 8.274e-11 - O2 4.137e-11 4.138e-11 -10.383 -10.383 0.000 30.82 +H(0) 2.965e-35 + H2 1.482e-35 1.483e-35 -34.829 -34.829 0.000 28.21 +O(0) 3.765e-10 + O2 1.882e-10 1.883e-10 -9.725 -9.725 0.000 30.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(348 K, 1047 atm) - CH4(g) -101.50 -105.14 -3.63 CH4 + CH4(g) -102.77 -106.40 -3.63 CH4 CO2(g) 2.61 0.17 -2.44 CO2 Pressure 1033.5 atm, phi 0.398 - H2(g) -30.93 -34.51 -3.58 H2 + H2(g) -31.25 -34.83 -3.58 H2 H2O(g) -0.15 -0.01 0.14 H2O Pressure 13.9 atm, phi 0.051 - O2(g) -6.79 -10.38 -3.59 O2 + O2(g) -6.14 -9.73 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -8852,8 +8673,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. Using solution 1. Using gas phase 1. Using temperature 4. @@ -8896,7 +8715,7 @@ H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 ----------------------------Description of solution---------------------------- pH = 6.120 Charge balance - pe = 6.720 Adjusted to redox equilibrium + pe = 6.806 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 0 Density (g/cm³) = 0.95835 Volume (L) = 1.04285 @@ -8921,8 +8740,8 @@ H2O(g) -0.00 9.971e-01 0.991 0.000e+00 3.285e-02 3.285e-02 OH- 7.616e-07 7.607e-07 -6.118 -6.119 -0.001 -5.96 H+ 7.604e-07 7.594e-07 -6.119 -6.120 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.80 -H(0) 1.629e-29 - H2 8.146e-30 8.146e-30 -29.089 -29.089 0.000 28.57 +H(0) 1.098e-29 + H2 5.491e-30 5.491e-30 -29.260 -29.260 0.000 28.57 O(0) 2.746e-15 O2 1.373e-15 1.373e-15 -14.862 -14.862 0.000 33.90 @@ -8930,7 +8749,7 @@ O(0) 2.746e-15 Phase SI** log IAP log K(373 K, 1 atm) - H2(g) -25.99 -29.09 -3.10 H2 + H2(g) -26.16 -29.26 -3.10 H2 H2O(g) -0.00 -0.00 0.00 H2O Pressure 1.0 atm, phi 0.991 O2(g) -11.75 -14.86 -3.11 O2 @@ -8981,7 +8800,7 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 ----------------------------Description of solution---------------------------- pH = 3.544 Charge balance - pe = 9.305 Adjusted to redox equilibrium + pe = 9.385 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 205 Density (g/cm³) = 0.96086 Volume (L) = 1.05014 @@ -9008,26 +8827,26 @@ H2O(g) 0.06 1.139e+00 0.877 3.285e-02 3.984e-02 6.990e-03 OH- 2.101e-09 2.053e-09 -8.678 -8.688 -0.010 -6.03 H2O 5.551e+01 9.963e-01 1.744 -0.002 0.000 18.78 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.982 -87.982 0.000 41.03 + CH4 0.000e+00 0.000e+00 -88.619 -88.619 0.000 41.03 C(4) 2.218e-01 CO2 2.131e-01 2.131e-01 -0.671 -0.671 0.000 38.83 (CO2)2 4.215e-03 4.215e-03 -2.375 -2.375 0.000 77.65 HCO3- 2.920e-04 2.854e-04 -3.535 -3.545 -0.010 23.81 CO3-2 7.845e-11 7.159e-11 -10.105 -10.145 -0.040 -8.64 -H(0) 1.525e-29 - H2 7.627e-30 7.628e-30 -29.118 -29.118 0.000 28.56 -O(0) 2.989e-15 - O2 1.494e-15 1.494e-15 -14.826 -14.826 0.000 33.82 +H(0) 1.057e-29 + H2 5.284e-30 5.285e-30 -29.277 -29.277 0.000 28.56 +O(0) 2.830e-15 + O2 1.415e-15 1.415e-15 -14.849 -14.849 0.000 33.82 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 23 atm) - CH4(g) -84.96 -87.98 -3.02 CH4 + CH4(g) -85.60 -88.62 -3.02 CH4 CO2(g) 1.32 -0.67 -1.99 CO2 Pressure 22.3 atm, phi 0.939 - H2(g) -26.01 -29.12 -3.11 H2 + H2(g) -26.17 -29.28 -3.11 H2 H2O(g) -0.00 -0.00 -0.00 H2O Pressure 1.1 atm, phi 0.877 - O2(g) -11.70 -14.83 -3.13 O2 + O2(g) -11.72 -14.85 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9076,7 +8895,7 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 ----------------------------Description of solution---------------------------- pH = 3.416 Charge balance - pe = 2.060 Adjusted to redox equilibrium + pe = 2.081 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 273 Density (g/cm³) = 0.96303 Volume (L) = 1.05598 @@ -9102,27 +8921,27 @@ H2O(g) 0.11 1.294e+00 0.779 3.984e-02 4.816e-02 8.320e-03 H+ 3.941e-04 3.841e-04 -3.404 -3.416 -0.011 0.00 OH- 1.589e-09 1.547e-09 -8.799 -8.810 -0.012 -6.11 H2O 5.551e+01 9.933e-01 1.744 -0.003 0.000 18.76 -C(-4) 1.776e-29 - CH4 1.776e-29 1.776e-29 -28.751 -28.751 0.000 41.01 +C(-4) 1.200e-29 + CH4 1.200e-29 1.200e-29 -28.921 -28.921 0.000 41.01 C(4) 4.049e-01 CO2 3.780e-01 3.780e-01 -0.423 -0.422 0.000 38.77 (CO2)2 1.326e-02 1.326e-02 -1.877 -1.877 0.000 77.53 HCO3- 3.941e-04 3.838e-04 -3.404 -3.416 -0.011 23.93 CO3-2 8.130e-11 7.316e-11 -10.090 -10.136 -0.046 -8.35 -H(0) 8.372e-15 - H2 4.186e-15 4.186e-15 -14.378 -14.378 0.000 28.55 +H(0) 7.591e-15 + H2 3.796e-15 3.796e-15 -14.421 -14.421 0.000 28.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -44.323 -44.323 0.000 33.76 + O2 0.000e+00 0.000e+00 -44.580 -44.580 0.000 33.76 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 44 atm) - CH4(g) -25.72 -28.75 -3.03 CH4 + CH4(g) -25.89 -28.92 -3.03 CH4 CO2(g) 1.58 -0.42 -2.00 CO2 Pressure 42.9 atm, phi 0.888 - H2(g) -11.26 -14.38 -3.12 H2 + H2(g) -11.30 -14.42 -3.12 H2 H2O(g) 0.00 -0.00 -0.01 H2O Pressure 1.3 atm, phi 0.779 - O2(g) -41.19 -44.32 -3.14 O2 + O2(g) -41.44 -44.58 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9171,7 +8990,7 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 ----------------------------Description of solution---------------------------- pH = 3.348 Charge balance - pe = 9.623 Adjusted to redox equilibrium + pe = 2.465 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 316 Density (g/cm³) = 0.96489 Volume (L) = 1.06054 @@ -9185,7 +9004,7 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 Pressure (atm) = 63.31 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 31 + Iterations = 26 Total H = 1.108965e+02 Total O = 5.655464e+01 @@ -9197,27 +9016,27 @@ H2O(g) 0.17 1.465e+00 0.695 4.816e-02 5.795e-02 9.787e-03 H+ 4.610e-04 4.484e-04 -3.336 -3.348 -0.012 0.00 OH- 1.382e-09 1.343e-09 -8.859 -8.872 -0.013 -6.19 H2O 5.551e+01 9.910e-01 1.744 -0.004 0.000 18.74 -C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -88.598 -88.598 0.000 40.98 +C(-4) 4.636e-32 + CH4 4.636e-32 4.636e-32 -31.334 -31.334 0.000 40.98 C(4) 5.538e-01 CO2 5.058e-01 5.059e-01 -0.296 -0.296 0.000 38.71 (CO2)2 2.375e-02 2.375e-02 -1.624 -1.624 0.000 77.42 HCO3- 4.610e-04 4.481e-04 -3.336 -3.349 -0.012 24.05 CO3-2 8.360e-11 7.462e-11 -10.078 -10.127 -0.049 -8.10 -H(0) 8.388e-30 - H2 4.194e-30 4.195e-30 -29.377 -29.377 0.000 28.54 -O(0) 9.122e-15 - O2 4.561e-15 4.562e-15 -14.341 -14.341 0.000 33.69 +H(0) 1.737e-15 + H2 8.685e-16 8.686e-16 -15.061 -15.061 0.000 28.54 +O(0) 0.000e+00 + O2 0.000e+00 0.000e+00 -43.316 -43.316 0.000 33.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 63 atm) - CH4(g) -85.56 -88.60 -3.04 CH4 + CH4(g) -28.29 -31.33 -3.04 CH4 CO2(g) 1.72 -0.30 -2.01 CO2 Pressure 61.8 atm, phi 0.844 - H2(g) -26.25 -29.38 -3.13 H2 + H2(g) -11.94 -15.06 -3.13 H2 H2O(g) 0.01 -0.00 -0.01 H2O Pressure 1.5 atm, phi 0.695 - O2(g) -11.20 -14.34 -3.14 O2 + O2(g) -40.17 -43.32 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9266,7 +9085,7 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 ----------------------------Description of solution---------------------------- pH = 3.306 Charge balance - pe = 9.528 Adjusted to redox equilibrium + pe = 9.546 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 346 Density (g/cm³) = 0.96649 Volume (L) = 1.06404 @@ -9278,9 +9097,9 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 Total CO2 (mol/kg) = 6.740e-01 Temperature (°C) = 100.00 Pressure (atm) = 81.00 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 27 + Iterations = 29 Total H = 1.108738e+02 Total O = 5.678324e+01 @@ -9293,26 +9112,26 @@ H2O(g) 0.22 1.653e+00 0.621 5.795e-02 6.931e-02 1.136e-02 OH- 1.271e-09 1.233e-09 -8.896 -8.909 -0.013 -6.27 H2O 5.551e+01 9.891e-01 1.744 -0.005 0.000 18.72 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -87.422 -87.422 0.000 40.96 + CH4 0.000e+00 0.000e+00 -87.567 -87.567 0.000 40.96 C(4) 6.740e-01 CO2 6.055e-01 6.055e-01 -0.218 -0.218 0.000 38.66 (CO2)2 3.402e-02 3.403e-02 -1.468 -1.468 0.000 77.32 HCO3- 5.093e-04 4.944e-04 -3.293 -3.306 -0.013 24.15 CO3-2 8.560e-11 7.599e-11 -10.068 -10.119 -0.052 -7.87 -H(0) 1.560e-29 - H2 7.802e-30 7.803e-30 -29.108 -29.108 0.000 28.53 -O(0) 2.547e-15 - O2 1.274e-15 1.274e-15 -14.895 -14.895 0.000 33.64 +H(0) 1.435e-29 + H2 7.176e-30 7.177e-30 -29.144 -29.144 0.000 28.53 +O(0) 1.368e-15 + O2 6.842e-16 6.842e-16 -15.165 -15.165 0.000 33.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 81 atm) - CH4(g) -84.37 -87.42 -3.05 CH4 + CH4(g) -84.52 -87.57 -3.05 CH4 CO2(g) 1.81 -0.22 -2.02 CO2 Pressure 79.3 atm, phi 0.805 - H2(g) -25.97 -29.11 -3.13 H2 + H2(g) -26.01 -29.14 -3.13 H2 H2O(g) 0.01 -0.00 -0.02 H2O Pressure 1.7 atm, phi 0.621 - O2(g) -11.74 -14.89 -3.15 O2 + O2(g) -12.01 -15.16 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9361,7 +9180,7 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 ----------------------------Description of solution---------------------------- pH = 3.276 Charge balance - pe = 2.016 Adjusted to redox equilibrium + pe = 2.000 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 368 Density (g/cm³) = 0.96788 Volume (L) = 1.06668 @@ -9369,11 +9188,11 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 Activity of water = 0.988 Ionic strength (mol/kgw) = 5.462e-04 Mass of water (kg) = 9.985e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 7.714e-01 Temperature (°C) = 100.00 Pressure (atm) = 97.41 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.108478e+02 @@ -9387,27 +9206,27 @@ H2O(g) 0.27 1.859e+00 0.557 6.931e-02 8.231e-02 1.301e-02 H+ 5.462e-04 5.301e-04 -3.263 -3.276 -0.013 0.00 OH- 1.202e-09 1.165e-09 -8.920 -8.934 -0.014 -6.33 H2O 5.551e+01 9.876e-01 1.744 -0.005 0.000 18.71 -C(-4) 8.959e-28 - CH4 8.959e-28 8.960e-28 -27.048 -27.048 0.000 40.94 +C(-4) 1.219e-27 + CH4 1.219e-27 1.219e-27 -26.914 -26.914 0.000 40.94 C(4) 7.714e-01 CO2 6.840e-01 6.841e-01 -0.165 -0.165 0.000 38.62 (CO2)2 4.343e-02 4.343e-02 -1.362 -1.362 0.000 77.23 HCO3- 5.462e-04 5.296e-04 -3.263 -3.276 -0.013 24.24 CO3-2 8.739e-11 7.727e-11 -10.059 -10.112 -0.053 -7.66 -H(0) 1.857e-14 - H2 9.286e-15 9.287e-15 -14.032 -14.032 0.000 28.52 +H(0) 2.006e-14 + H2 1.003e-14 1.003e-14 -13.999 -13.999 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.060 -45.060 0.000 33.58 + O2 0.000e+00 0.000e+00 -45.469 -45.469 0.000 33.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 97 atm) - CH4(g) -23.99 -27.05 -3.06 CH4 + CH4(g) -23.85 -26.91 -3.06 CH4 CO2(g) 1.87 -0.16 -2.03 CO2 Pressure 95.5 atm, phi 0.771 - H2(g) -10.89 -14.03 -3.14 H2 + H2(g) -10.86 -14.00 -3.14 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 1.9 atm, phi 0.557 - O2(g) -41.90 -45.06 -3.16 O2 + O2(g) -42.31 -45.47 -3.16 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9456,7 +9275,7 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 ----------------------------Description of solution---------------------------- pH = 3.253 Charge balance - pe = 1.941 Adjusted to redox equilibrium + pe = 2.013 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 385 Density (g/cm³) = 0.96910 Volume (L) = 1.06867 @@ -9464,11 +9283,11 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 Activity of water = 0.986 Ionic strength (mol/kgw) = 5.755e-04 Mass of water (kg) = 9.982e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 8.512e-01 Temperature (°C) = 100.00 Pressure (atm) = 112.79 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.108184e+02 @@ -9482,27 +9301,27 @@ H2O(g) 0.32 2.085e+00 0.501 8.231e-02 9.701e-02 1.470e-02 H+ 5.755e-04 5.581e-04 -3.240 -3.253 -0.013 0.00 OH- 1.155e-09 1.119e-09 -8.937 -8.951 -0.014 -6.40 H2O 5.551e+01 9.864e-01 1.744 -0.006 0.000 18.70 -C(-4) 5.827e-27 - CH4 5.827e-27 5.827e-27 -26.235 -26.235 0.000 40.93 +C(-4) 1.539e-27 + CH4 1.539e-27 1.539e-27 -26.813 -26.813 0.000 40.93 C(4) 8.512e-01 CO2 7.471e-01 7.471e-01 -0.127 -0.127 0.000 38.57 (CO2)2 5.180e-02 5.181e-02 -1.286 -1.286 0.000 77.15 HCO3- 5.755e-04 5.576e-04 -3.240 -3.254 -0.014 24.33 CO3-2 8.902e-11 7.849e-11 -10.050 -10.105 -0.055 -7.47 -H(0) 2.872e-14 - H2 1.436e-14 1.436e-14 -13.843 -13.843 0.000 28.52 +H(0) 2.059e-14 + H2 1.030e-14 1.030e-14 -13.987 -13.987 0.000 28.52 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.451 -45.451 0.000 33.54 + O2 0.000e+00 0.000e+00 -45.505 -45.505 0.000 33.54 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 113 atm) - CH4(g) -23.17 -26.23 -3.07 CH4 + CH4(g) -23.74 -26.81 -3.07 CH4 CO2(g) 1.91 -0.13 -2.04 CO2 Pressure 110.7 atm, phi 0.741 - H2(g) -10.70 -13.84 -3.15 H2 + H2(g) -10.84 -13.99 -3.15 H2 H2O(g) 0.02 -0.01 -0.02 H2O Pressure 2.1 atm, phi 0.501 - O2(g) -42.28 -45.45 -3.17 O2 + O2(g) -42.34 -45.50 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9551,7 +9370,7 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 ----------------------------Description of solution---------------------------- pH = 3.236 Charge balance - pe = 1.889 Adjusted to redox equilibrium + pe = 2.266 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 399 Density (g/cm³) = 0.97021 Volume (L) = 1.07015 @@ -9577,27 +9396,27 @@ H2O(g) 0.37 2.333e+00 0.451 9.701e-02 1.134e-01 1.641e-02 H+ 5.997e-04 5.813e-04 -3.222 -3.236 -0.014 0.00 OH- 1.122e-09 1.086e-09 -8.950 -8.964 -0.014 -6.46 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 18.68 -C(-4) 2.189e-26 - CH4 2.189e-26 2.190e-26 -25.660 -25.660 0.000 40.91 +C(-4) 2.139e-29 + CH4 2.139e-29 2.140e-29 -28.670 -28.670 0.000 40.91 C(4) 9.180e-01 CO2 7.989e-01 7.990e-01 -0.098 -0.097 0.000 38.53 (CO2)2 5.924e-02 5.925e-02 -1.227 -1.227 0.000 77.07 HCO3- 5.997e-04 5.807e-04 -3.222 -3.236 -0.014 24.41 CO3-2 9.057e-11 7.966e-11 -10.043 -10.099 -0.056 -7.29 -H(0) 3.896e-14 - H2 1.948e-14 1.948e-14 -13.710 -13.710 0.000 28.51 +H(0) 6.888e-15 + H2 3.444e-15 3.445e-15 -14.463 -14.463 0.000 28.51 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -45.728 -45.728 0.000 33.49 + O2 0.000e+00 0.000e+00 -44.565 -44.565 0.000 33.49 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 127 atm) - CH4(g) -22.58 -25.66 -3.08 CH4 + CH4(g) -25.59 -28.67 -3.08 CH4 CO2(g) 1.95 -0.10 -2.05 CO2 Pressure 125.1 atm, phi 0.714 - H2(g) -10.56 -13.71 -3.15 H2 + H2(g) -11.31 -14.46 -3.15 H2 H2O(g) 0.02 -0.01 -0.03 H2O Pressure 2.3 atm, phi 0.451 - O2(g) -42.55 -45.73 -3.17 O2 + O2(g) -41.39 -44.57 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9646,7 +9465,7 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 ----------------------------Description of solution---------------------------- pH = 3.221 Charge balance - pe = 1.824 Adjusted to redox equilibrium + pe = 9.614 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 411 Density (g/cm³) = 0.97124 Volume (L) = 1.07126 @@ -9654,13 +9473,13 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 Activity of water = 0.985 Ionic strength (mol/kgw) = 6.205e-04 Mass of water (kg) = 9.976e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 9.752e-01 Temperature (°C) = 100.00 Pressure (atm) = 141.77 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 28 Total H = 1.107494e+02 Total O = 5.732053e+01 @@ -9672,27 +9491,27 @@ H2O(g) 0.42 2.605e+00 0.407 1.134e-01 1.315e-01 1.811e-02 H+ 6.205e-04 6.012e-04 -3.207 -3.221 -0.014 0.00 OH- 1.098e-09 1.062e-09 -8.959 -8.974 -0.014 -6.51 H2O 5.551e+01 9.845e-01 1.744 -0.007 0.000 18.67 -C(-4) 9.904e-26 - CH4 9.904e-26 9.905e-26 -25.004 -25.004 0.000 40.89 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -87.321 -87.321 0.000 40.89 C(4) 9.752e-01 CO2 8.428e-01 8.429e-01 -0.074 -0.074 0.000 38.49 (CO2)2 6.592e-02 6.593e-02 -1.181 -1.181 0.000 76.99 HCO3- 6.205e-04 6.006e-04 -3.207 -3.221 -0.014 24.49 CO3-2 9.206e-11 8.081e-11 -10.036 -10.093 -0.057 -7.11 -H(0) 5.556e-14 - H2 2.778e-14 2.778e-14 -13.556 -13.556 0.000 28.50 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.048 -46.048 0.000 33.45 +H(0) 1.464e-29 + H2 7.321e-30 7.322e-30 -29.135 -29.135 0.000 28.50 +O(0) 1.172e-15 + O2 5.862e-16 5.863e-16 -15.232 -15.232 0.000 33.45 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 142 atm) - CH4(g) -21.92 -25.00 -3.09 CH4 + CH4(g) -84.23 -87.32 -3.09 CH4 CO2(g) 1.98 -0.07 -2.06 CO2 Pressure 139.2 atm, phi 0.689 - H2(g) -10.40 -13.56 -3.16 H2 + H2(g) -25.98 -29.14 -3.16 H2 H2O(g) 0.03 -0.01 -0.03 H2O Pressure 2.6 atm, phi 0.407 - O2(g) -42.87 -46.05 -3.18 O2 + O2(g) -12.05 -15.23 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9741,7 +9560,7 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 ----------------------------Description of solution---------------------------- pH = 3.208 Charge balance - pe = 1.845 Adjusted to redox equilibrium + pe = 1.923 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 422 Density (g/cm³) = 0.97222 Volume (L) = 1.07208 @@ -9749,13 +9568,13 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 Activity of water = 0.984 Ionic strength (mol/kgw) = 6.392e-04 Mass of water (kg) = 9.973e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.026e+00 Temperature (°C) = 100.00 Pressure (atm) = 156.12 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 24 + Iterations = 27 Total H = 1.107098e+02 Total O = 5.740115e+01 @@ -9767,27 +9586,27 @@ H2O(g) 0.46 2.906e+00 0.368 1.315e-01 1.513e-01 1.977e-02 H+ 6.392e-04 6.190e-04 -3.194 -3.208 -0.014 0.00 OH- 1.079e-09 1.043e-09 -8.967 -8.982 -0.015 -6.57 H2O 5.551e+01 9.838e-01 1.744 -0.007 0.000 18.66 -C(-4) 8.725e-26 - CH4 8.725e-26 8.726e-26 -25.059 -25.059 0.000 40.88 +C(-4) 2.068e-26 + CH4 2.068e-26 2.068e-26 -25.685 -25.684 0.000 40.88 C(4) 1.026e+00 CO2 8.812e-01 8.812e-01 -0.055 -0.055 0.000 38.46 (CO2)2 7.207e-02 7.208e-02 -1.142 -1.142 0.000 76.91 HCO3- 6.392e-04 6.184e-04 -3.194 -3.209 -0.014 24.57 CO3-2 9.355e-11 8.197e-11 -10.029 -10.086 -0.057 -6.94 -H(0) 5.275e-14 - H2 2.637e-14 2.638e-14 -13.579 -13.579 0.000 28.50 +H(0) 3.680e-14 + H2 1.840e-14 1.840e-14 -13.735 -13.735 0.000 28.50 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.014 -46.014 0.000 33.40 + O2 0.000e+00 0.000e+00 -46.044 -46.044 0.000 33.40 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 156 atm) - CH4(g) -21.96 -25.06 -3.09 CH4 + CH4(g) -22.59 -25.68 -3.09 CH4 CO2(g) 2.01 -0.05 -2.06 CO2 Pressure 153.2 atm, phi 0.666 - H2(g) -10.42 -13.58 -3.16 H2 + H2(g) -10.57 -13.74 -3.16 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 2.9 atm, phi 0.368 - O2(g) -42.83 -46.01 -3.19 O2 + O2(g) -42.86 -46.04 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9836,7 +9655,7 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 ----------------------------Description of solution---------------------------- pH = 3.197 Charge balance - pe = 1.796 Adjusted to redox equilibrium + pe = 2.105 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 432 Density (g/cm³) = 0.97320 Volume (L) = 1.07268 @@ -9844,11 +9663,11 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 Activity of water = 0.983 Ionic strength (mol/kgw) = 6.566e-04 Mass of water (kg) = 9.969e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.072e+00 Temperature (°C) = 100.00 Pressure (atm) = 170.91 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 26 Total H = 1.106671e+02 @@ -9862,27 +9681,27 @@ H2O(g) 0.51 3.242e+00 0.332 1.513e-01 1.727e-01 2.137e-02 H+ 6.566e-04 6.356e-04 -3.183 -3.197 -0.014 0.00 OH- 1.063e-09 1.028e-09 -8.973 -8.988 -0.015 -6.63 H2O 5.551e+01 9.831e-01 1.744 -0.007 0.000 18.64 -C(-4) 2.742e-25 - CH4 2.742e-25 2.743e-25 -24.562 -24.562 0.000 40.86 +C(-4) 9.248e-28 + CH4 9.248e-28 9.249e-28 -27.034 -27.034 0.000 40.86 C(4) 1.072e+00 CO2 9.159e-01 9.160e-01 -0.038 -0.038 0.000 38.42 (CO2)2 7.786e-02 7.787e-02 -1.109 -1.109 0.000 76.83 HCO3- 6.566e-04 6.350e-04 -3.183 -3.197 -0.015 24.65 CO3-2 9.508e-11 8.318e-11 -10.022 -10.080 -0.058 -6.76 -H(0) 6.891e-14 - H2 3.446e-14 3.446e-14 -13.463 -13.463 0.000 28.49 +H(0) 1.661e-14 + H2 8.303e-15 8.305e-15 -14.081 -14.081 0.000 28.49 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.258 -46.258 0.000 33.36 + O2 0.000e+00 0.000e+00 -45.364 -45.364 0.000 33.36 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 171 atm) - CH4(g) -21.46 -24.56 -3.10 CH4 + CH4(g) -23.93 -27.03 -3.10 CH4 CO2(g) 2.03 -0.04 -2.07 CO2 Pressure 167.7 atm, phi 0.645 - H2(g) -10.29 -13.46 -3.17 H2 + H2(g) -10.91 -14.08 -3.17 H2 H2O(g) 0.03 -0.01 -0.04 H2O Pressure 3.2 atm, phi 0.332 - O2(g) -43.06 -46.26 -3.20 O2 + O2(g) -42.17 -45.36 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -9931,7 +9750,7 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 ----------------------------Description of solution---------------------------- pH = 3.186 Charge balance - pe = 1.849 Adjusted to redox equilibrium + pe = 2.210 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 442 Density (g/cm³) = 0.97420 Volume (L) = 1.07311 @@ -9939,11 +9758,11 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.734e-04 Mass of water (kg) = 9.965e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.116e+00 Temperature (°C) = 100.00 Pressure (atm) = 186.59 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 28 Total H = 1.106214e+02 @@ -9957,27 +9776,27 @@ H2O(g) 0.56 3.618e+00 0.300 1.727e-01 1.955e-01 2.287e-02 H+ 6.734e-04 6.517e-04 -3.172 -3.186 -0.014 0.00 OH- 1.051e-09 1.015e-09 -8.979 -8.993 -0.015 -6.69 H2O 5.551e+01 9.824e-01 1.744 -0.008 0.000 18.63 -C(-4) 1.283e-25 - CH4 1.283e-25 1.283e-25 -24.892 -24.892 0.000 40.84 +C(-4) 1.662e-28 + CH4 1.662e-28 1.662e-28 -27.779 -27.779 0.000 40.84 C(4) 1.116e+00 CO2 9.484e-01 9.485e-01 -0.023 -0.023 0.000 38.38 (CO2)2 8.348e-02 8.349e-02 -1.078 -1.078 0.000 76.75 HCO3- 6.734e-04 6.511e-04 -3.172 -3.186 -0.015 24.73 CO3-2 9.670e-11 8.448e-11 -10.015 -10.073 -0.059 -6.58 -H(0) 5.594e-14 - H2 2.797e-14 2.798e-14 -13.553 -13.553 0.000 28.48 +H(0) 1.061e-14 + H2 5.307e-15 5.308e-15 -14.275 -14.275 0.000 28.48 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.089 -46.089 0.000 33.31 + O2 0.000e+00 0.000e+00 -44.988 -44.988 0.000 33.31 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 187 atm) - CH4(g) -21.78 -24.89 -3.11 CH4 + CH4(g) -24.67 -27.78 -3.11 CH4 CO2(g) 2.06 -0.02 -2.08 CO2 Pressure 183.0 atm, phi 0.624 - H2(g) -10.38 -13.55 -3.18 H2 + H2(g) -11.10 -14.28 -3.18 H2 H2O(g) 0.04 -0.01 -0.04 H2O Pressure 3.6 atm, phi 0.300 - O2(g) -42.89 -46.09 -3.20 O2 + O2(g) -41.79 -44.99 -3.20 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10026,7 +9845,7 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 ----------------------------Description of solution---------------------------- pH = 3.175 Charge balance - pe = 1.832 Adjusted to redox equilibrium + pe = 9.957 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 451 Density (g/cm³) = 0.97525 Volume (L) = 1.07339 @@ -10034,13 +9853,13 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 Activity of water = 0.982 Ionic strength (mol/kgw) = 6.903e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.158e+00 Temperature (°C) = 100.00 Pressure (atm) = 203.65 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 29 + Iterations = 43 Total H = 1.105729e+02 Total O = 5.759422e+01 @@ -10052,27 +9871,27 @@ H2O(g) 0.61 4.045e+00 0.271 1.955e-01 2.198e-01 2.424e-02 H+ 6.903e-04 6.678e-04 -3.161 -3.175 -0.014 0.00 OH- 1.040e-09 1.005e-09 -8.983 -8.998 -0.015 -6.75 H2O 5.551e+01 9.818e-01 1.744 -0.008 0.000 18.62 -C(-4) 2.155e-25 - CH4 2.155e-25 2.156e-25 -24.666 -24.666 0.000 40.82 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -89.669 -89.669 0.000 40.82 C(4) 1.158e+00 CO2 9.797e-01 9.798e-01 -0.009 -0.009 0.000 38.33 (CO2)2 8.908e-02 8.909e-02 -1.050 -1.050 0.000 76.66 HCO3- 6.903e-04 6.671e-04 -3.161 -3.176 -0.015 24.82 CO3-2 9.847e-11 8.590e-11 -10.007 -10.066 -0.059 -6.38 -H(0) 6.252e-14 - H2 3.126e-14 3.126e-14 -13.505 -13.505 0.000 28.48 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.199 -46.199 0.000 33.26 +H(0) 3.509e-30 + H2 1.755e-30 1.755e-30 -29.756 -29.756 0.000 28.48 +O(0) 1.824e-14 + O2 9.122e-15 9.124e-15 -14.040 -14.040 0.000 33.26 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 204 atm) - CH4(g) -21.54 -24.67 -3.12 CH4 + CH4(g) -86.55 -89.67 -3.12 CH4 CO2(g) 2.08 -0.01 -2.09 CO2 Pressure 199.6 atm, phi 0.603 - H2(g) -10.32 -13.50 -3.18 H2 + H2(g) -26.57 -29.76 -3.18 H2 H2O(g) 0.04 -0.01 -0.05 H2O Pressure 4.0 atm, phi 0.271 - O2(g) -42.99 -46.20 -3.21 O2 + O2(g) -10.83 -14.04 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10121,7 +9940,7 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 ----------------------------Description of solution---------------------------- pH = 3.165 Charge balance - pe = 1.850 Adjusted to redox equilibrium + pe = 10.042 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 461 Density (g/cm³) = 0.97639 Volume (L) = 1.07355 @@ -10129,11 +9948,11 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.077e-04 Mass of water (kg) = 9.956e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.219e-09 Total CO2 (mol/kg) = 1.201e+00 Temperature (°C) = 100.00 Pressure (atm) = 222.60 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.105220e+02 @@ -10147,27 +9966,27 @@ H2O(g) 0.66 4.530e+00 0.245 2.198e-01 2.452e-01 2.545e-02 H+ 7.077e-04 6.844e-04 -3.150 -3.165 -0.015 0.00 OH- 1.031e-09 9.955e-10 -8.987 -9.002 -0.015 -6.83 H2O 5.551e+01 9.812e-01 1.744 -0.008 0.000 18.60 -C(-4) 1.890e-25 - CH4 1.890e-25 1.890e-25 -24.724 -24.724 0.000 40.80 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.263 -90.263 0.000 40.80 C(4) 1.201e+00 CO2 1.011e+00 1.011e+00 0.005 0.005 0.000 38.28 (CO2)2 9.478e-02 9.480e-02 -1.023 -1.023 0.000 76.56 HCO3- 7.077e-04 6.837e-04 -3.150 -3.165 -0.015 24.92 CO3-2 1.004e-10 8.750e-11 -9.998 -10.058 -0.060 -6.16 -H(0) 5.932e-14 - H2 2.966e-14 2.967e-14 -13.528 -13.528 0.000 28.47 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.168 -46.168 0.000 33.21 +H(0) 2.445e-30 + H2 1.223e-30 1.223e-30 -29.913 -29.913 0.000 28.47 +O(0) 3.633e-14 + O2 1.817e-14 1.817e-14 -13.741 -13.741 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 223 atm) - CH4(g) -21.59 -24.72 -3.13 CH4 + CH4(g) -87.13 -90.26 -3.13 CH4 CO2(g) 2.10 0.00 -2.10 CO2 Pressure 218.1 atm, phi 0.583 - H2(g) -10.34 -13.53 -3.19 H2 + H2(g) -26.72 -29.91 -3.19 H2 H2O(g) 0.05 -0.01 -0.05 H2O Pressure 4.5 atm, phi 0.245 - O2(g) -42.95 -46.17 -3.22 O2 + O2(g) -10.52 -13.74 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10216,7 +10035,7 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 ----------------------------Description of solution---------------------------- pH = 3.154 Charge balance - pe = 1.840 Adjusted to redox equilibrium + pe = 10.058 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 472 Density (g/cm³) = 0.97763 Volume (L) = 1.07359 @@ -10224,11 +10043,11 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 Activity of water = 0.981 Ionic strength (mol/kgw) = 7.261e-04 Mass of water (kg) = 9.951e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.244e+00 Temperature (°C) = 100.00 Pressure (atm) = 244.02 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 37 Total H = 1.104690e+02 @@ -10242,27 +10061,27 @@ H2O(g) 0.71 5.087e+00 0.221 2.452e-01 2.717e-01 2.646e-02 H+ 7.261e-04 7.020e-04 -3.139 -3.154 -0.015 0.00 OH- 1.024e-09 9.879e-10 -8.990 -9.005 -0.015 -6.91 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.58 -C(-4) 2.769e-25 - CH4 2.769e-25 2.769e-25 -24.558 -24.558 0.000 40.78 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.302 -90.302 0.000 40.78 C(4) 1.244e+00 CO2 1.042e+00 1.042e+00 0.018 0.018 0.000 38.23 (CO2)2 1.007e-01 1.007e-01 -0.997 -0.997 0.000 76.46 HCO3- 7.261e-04 7.012e-04 -3.139 -3.154 -0.015 25.03 CO3-2 1.027e-10 8.933e-11 -9.988 -10.049 -0.061 -5.92 -H(0) 6.392e-14 - H2 3.196e-14 3.197e-14 -13.495 -13.495 0.000 28.46 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.249 -46.249 0.000 33.15 +H(0) 2.342e-30 + H2 1.171e-30 1.171e-30 -29.931 -29.931 0.000 28.46 +O(0) 3.814e-14 + O2 1.907e-14 1.907e-14 -13.720 -13.720 0.000 33.15 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 244 atm) - CH4(g) -21.41 -24.56 -3.14 CH4 + CH4(g) -87.16 -90.30 -3.14 CH4 CO2(g) 2.13 0.02 -2.11 CO2 Pressure 238.9 atm, phi 0.563 - H2(g) -10.30 -13.50 -3.20 H2 + H2(g) -26.73 -29.93 -3.20 H2 H2O(g) 0.05 -0.01 -0.06 H2O Pressure 5.1 atm, phi 0.221 - O2(g) -43.02 -46.25 -3.23 O2 + O2(g) -10.49 -13.72 -3.23 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10311,7 +10130,7 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 ----------------------------Description of solution---------------------------- pH = 3.142 Charge balance - pe = 1.755 Adjusted to redox equilibrium + pe = 10.050 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 483 Density (g/cm³) = 0.97902 Volume (L) = 1.07352 @@ -10319,11 +10138,11 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 Activity of water = 0.980 Ionic strength (mol/kgw) = 7.459e-04 Mass of water (kg) = 9.946e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.288e+00 Temperature (°C) = 100.00 Pressure (atm) = 268.56 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 43 Total H = 1.104146e+02 @@ -10337,27 +10156,27 @@ H2O(g) 0.76 5.727e+00 0.199 2.717e-01 2.989e-01 2.722e-02 H+ 7.459e-04 7.209e-04 -3.127 -3.142 -0.015 0.00 OH- 1.018e-09 9.817e-10 -8.992 -9.008 -0.016 -7.00 H2O 5.551e+01 9.799e-01 1.744 -0.009 0.000 18.56 -C(-4) 1.641e-24 - CH4 1.641e-24 1.641e-24 -23.785 -23.785 0.000 40.75 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.141 -90.141 0.000 40.75 C(4) 1.288e+00 CO2 1.073e+00 1.074e+00 0.031 0.031 0.000 38.17 (CO2)2 1.070e-01 1.070e-01 -0.971 -0.971 0.000 76.33 HCO3- 7.459e-04 7.201e-04 -3.127 -3.143 -0.015 25.15 CO3-2 1.053e-10 9.145e-11 -9.978 -10.039 -0.061 -5.65 -H(0) 9.751e-14 - H2 4.875e-14 4.876e-14 -13.312 -13.312 0.000 28.45 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.635 -46.635 0.000 33.08 +H(0) 2.512e-30 + H2 1.256e-30 1.256e-30 -29.901 -29.901 0.000 28.45 +O(0) 3.173e-14 + O2 1.587e-14 1.587e-14 -13.799 -13.799 0.000 33.08 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 269 atm) - CH4(g) -20.63 -23.78 -3.16 CH4 + CH4(g) -86.98 -90.14 -3.16 CH4 CO2(g) 2.15 0.03 -2.12 CO2 Pressure 262.8 atm, phi 0.544 - H2(g) -10.10 -13.31 -3.21 H2 + H2(g) -26.69 -29.90 -3.21 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 5.7 atm, phi 0.199 - O2(g) -43.39 -46.63 -3.24 O2 + O2(g) -10.56 -13.80 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10406,7 +10225,7 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 ----------------------------Description of solution---------------------------- pH = 3.130 Charge balance - pe = 1.795 Adjusted to redox equilibrium + pe = 10.072 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 495 Density (g/cm³) = 0.98059 Volume (L) = 1.07333 @@ -10414,11 +10233,11 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.676e-04 Mass of water (kg) = 9.941e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.220e-09 Total CO2 (mol/kg) = 1.334e+00 Temperature (°C) = 100.00 Pressure (atm) = 296.94 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 63 Total H = 1.103592e+02 @@ -10432,27 +10251,27 @@ H2O(g) 0.81 6.466e+00 0.179 2.989e-01 3.266e-01 2.770e-02 H+ 7.676e-04 7.415e-04 -3.115 -3.130 -0.015 0.00 OH- 1.013e-09 9.773e-10 -8.994 -9.010 -0.016 -7.10 H2O 5.551e+01 9.792e-01 1.744 -0.009 0.000 18.54 -C(-4) 9.754e-25 - CH4 9.754e-25 9.756e-25 -24.011 -24.011 0.000 40.72 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.219 -90.219 0.000 40.72 C(4) 1.334e+00 CO2 1.106e+00 1.107e+00 0.044 0.044 0.000 38.10 (CO2)2 1.136e-01 1.136e-01 -0.945 -0.944 0.000 76.19 HCO3- 7.676e-04 7.407e-04 -3.115 -3.130 -0.015 25.29 CO3-2 1.084e-10 9.394e-11 -9.965 -10.027 -0.062 -5.34 -H(0) 8.350e-14 - H2 4.175e-14 4.176e-14 -13.379 -13.379 0.000 28.44 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.522 -46.522 0.000 33.00 +H(0) 2.342e-30 + H2 1.171e-30 1.171e-30 -29.931 -29.931 0.000 28.44 +O(0) 3.474e-14 + O2 1.737e-14 1.737e-14 -13.760 -13.760 0.000 33.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 297 atm) - CH4(g) -20.84 -24.01 -3.18 CH4 + CH4(g) -87.04 -90.22 -3.18 CH4 CO2(g) 2.18 0.04 -2.14 CO2 Pressure 290.5 atm, phi 0.525 - H2(g) -10.16 -13.38 -3.22 H2 + H2(g) -26.71 -29.93 -3.22 H2 H2O(g) 0.06 -0.01 -0.07 H2O Pressure 6.5 atm, phi 0.179 - O2(g) -43.27 -46.52 -3.25 O2 + O2(g) -10.51 -13.76 -3.25 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10501,7 +10320,7 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 ----------------------------Description of solution---------------------------- pH = 3.117 Charge balance - pe = 1.787 Adjusted to redox equilibrium + pe = 10.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 509 Density (g/cm³) = 0.98238 Volume (L) = 1.07300 @@ -10509,11 +10328,11 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 Activity of water = 0.979 Ionic strength (mol/kgw) = 7.916e-04 Mass of water (kg) = 9.936e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.383e+00 Temperature (°C) = 100.00 Pressure (atm) = 329.97 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 70 Total H = 1.103035e+02 @@ -10527,27 +10346,27 @@ H2O(g) 0.86 7.319e+00 0.161 3.266e-01 3.544e-01 2.783e-02 H+ 7.916e-04 7.644e-04 -3.101 -3.117 -0.015 0.00 OH- 1.011e-09 9.749e-10 -8.995 -9.011 -0.016 -7.21 H2O 5.551e+01 9.785e-01 1.744 -0.009 0.000 18.51 -C(-4) 1.444e-24 - CH4 1.444e-24 1.444e-24 -23.840 -23.840 0.000 40.69 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.291 -90.291 0.000 40.69 C(4) 1.383e+00 CO2 1.141e+00 1.141e+00 0.057 0.057 0.000 38.02 (CO2)2 1.208e-01 1.208e-01 -0.918 -0.918 0.000 76.03 HCO3- 7.916e-04 7.635e-04 -3.101 -3.117 -0.016 25.46 CO3-2 1.120e-10 9.689e-11 -9.951 -10.014 -0.063 -4.98 -H(0) 8.958e-14 - H2 4.479e-14 4.480e-14 -13.349 -13.349 0.000 28.43 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.608 -46.608 0.000 32.91 +H(0) 2.185e-30 + H2 1.093e-30 1.093e-30 -29.961 -29.961 0.000 28.43 +O(0) 3.765e-14 + O2 1.883e-14 1.883e-14 -13.725 -13.725 0.000 32.91 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 330 atm) - CH4(g) -20.65 -23.84 -3.19 CH4 + CH4(g) -87.10 -90.29 -3.19 CH4 CO2(g) 2.21 0.06 -2.16 CO2 Pressure 322.7 atm, phi 0.507 - H2(g) -10.12 -13.35 -3.23 H2 + H2(g) -26.73 -29.96 -3.23 H2 H2O(g) 0.07 -0.01 -0.08 H2O Pressure 7.3 atm, phi 0.161 - O2(g) -43.34 -46.61 -3.27 O2 + O2(g) -10.46 -13.73 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10596,7 +10415,7 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 ----------------------------Description of solution---------------------------- pH = 3.102 Charge balance - pe = 1.799 Adjusted to redox equilibrium + pe = 10.071 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 524 Density (g/cm³) = 0.98441 Volume (L) = 1.07253 @@ -10604,11 +10423,11 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 Activity of water = 0.978 Ionic strength (mol/kgw) = 8.184e-04 Mass of water (kg) = 9.931e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.221e-09 Total CO2 (mol/kg) = 1.434e+00 Temperature (°C) = 100.00 Pressure (atm) = 368.63 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 77 Total H = 1.102484e+02 @@ -10622,27 +10441,27 @@ H2O(g) 0.92 8.305e+00 0.145 3.544e-01 3.820e-01 2.758e-02 H+ 8.184e-04 7.899e-04 -3.087 -3.102 -0.015 0.00 OH- 1.012e-09 9.749e-10 -8.995 -9.011 -0.016 -7.34 H2O 5.551e+01 9.778e-01 1.744 -0.010 0.000 18.48 -C(-4) 1.481e-24 - CH4 1.481e-24 1.481e-24 -23.830 -23.830 0.000 40.65 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.011 -90.011 0.000 40.65 C(4) 1.434e+00 CO2 1.177e+00 1.177e+00 0.071 0.071 0.000 37.92 (CO2)2 1.285e-01 1.285e-01 -0.891 -0.891 0.000 75.85 HCO3- 8.184e-04 7.890e-04 -3.087 -3.103 -0.016 25.64 CO3-2 1.163e-10 1.004e-10 -9.935 -9.998 -0.064 -4.58 -H(0) 8.736e-14 - H2 4.368e-14 4.369e-14 -13.360 -13.360 0.000 28.41 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.615 -46.615 0.000 32.81 +H(0) 2.488e-30 + H2 1.244e-30 1.244e-30 -29.905 -29.905 0.000 28.41 +O(0) 2.716e-14 + O2 1.358e-14 1.358e-14 -13.867 -13.867 0.000 32.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 369 atm) - CH4(g) -20.61 -23.83 -3.22 CH4 + CH4(g) -86.79 -90.01 -3.22 CH4 CO2(g) 2.25 0.07 -2.18 CO2 Pressure 360.3 atm, phi 0.491 - H2(g) -10.11 -13.36 -3.25 H2 + H2(g) -26.66 -29.91 -3.25 H2 H2O(g) 0.08 -0.01 -0.09 H2O Pressure 8.3 atm, phi 0.145 - O2(g) -43.33 -46.62 -3.29 O2 + O2(g) -10.58 -13.87 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10691,7 +10510,7 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 ----------------------------Description of solution---------------------------- pH = 3.087 Charge balance - pe = 1.822 Adjusted to redox equilibrium + pe = 10.094 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 541 Density (g/cm³) = 0.98675 Volume (L) = 1.07187 @@ -10699,11 +10518,11 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 Activity of water = 0.977 Ionic strength (mol/kgw) = 8.487e-04 Mass of water (kg) = 9.926e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.489e+00 Temperature (°C) = 100.00 Pressure (atm) = 414.00 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 85 Total H = 1.101946e+02 @@ -10717,27 +10536,27 @@ H2O(g) 0.98 9.442e+00 0.131 3.820e-01 4.089e-01 2.690e-02 H+ 8.487e-04 8.187e-04 -3.071 -3.087 -0.016 0.00 OH- 1.016e-09 9.781e-10 -8.993 -9.010 -0.016 -7.50 H2O 5.551e+01 9.770e-01 1.744 -0.010 0.000 18.44 -C(-4) 1.248e-24 - CH4 1.248e-24 1.248e-24 -23.904 -23.904 0.000 40.60 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.075 -90.075 0.000 40.60 C(4) 1.489e+00 CO2 1.214e+00 1.214e+00 0.084 0.084 0.000 37.82 (CO2)2 1.368e-01 1.369e-01 -0.864 -0.864 0.000 75.64 HCO3- 8.487e-04 8.177e-04 -3.071 -3.087 -0.016 25.85 CO3-2 1.214e-10 1.047e-10 -9.916 -9.980 -0.065 -4.12 -H(0) 8.078e-14 - H2 4.039e-14 4.040e-14 -13.394 -13.394 0.000 28.40 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.582 -46.582 0.000 32.69 +H(0) 2.315e-30 + H2 1.157e-30 1.158e-30 -29.937 -29.936 0.000 28.40 +O(0) 2.901e-14 + O2 1.450e-14 1.451e-14 -13.838 -13.838 0.000 32.69 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 414 atm) - CH4(g) -20.66 -23.90 -3.24 CH4 + CH4(g) -86.83 -90.08 -3.24 CH4 CO2(g) 2.29 0.08 -2.20 CO2 Pressure 404.6 atm, phi 0.477 - H2(g) -10.13 -13.39 -3.27 H2 + H2(g) -26.67 -29.94 -3.27 H2 H2O(g) 0.09 -0.01 -0.10 H2O Pressure 9.4 atm, phi 0.131 - O2(g) -43.28 -46.58 -3.31 O2 + O2(g) -10.53 -13.84 -3.31 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10786,7 +10605,7 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 ----------------------------Description of solution---------------------------- pH = 3.070 Charge balance - pe = 1.820 Adjusted to redox equilibrium + pe = 10.132 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 560 Density (g/cm³) = 0.98942 Volume (L) = 1.07102 @@ -10794,11 +10613,11 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 Activity of water = 0.976 Ionic strength (mol/kgw) = 8.829e-04 Mass of water (kg) = 9.922e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.546e+00 Temperature (°C) = 100.00 Pressure (atm) = 467.40 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 95 Total H = 1.101431e+02 @@ -10812,47 +10631,33 @@ H2O(g) 1.03 1.075e+01 0.119 4.089e-01 4.347e-01 2.572e-02 H+ 8.829e-04 8.513e-04 -3.054 -3.070 -0.016 0.00 OH- 1.024e-09 9.852e-10 -8.990 -9.006 -0.017 -7.67 H2O 5.551e+01 9.762e-01 1.744 -0.010 0.000 18.40 -C(-4) 1.728e-24 - CH4 1.728e-24 1.728e-24 -23.762 -23.762 0.000 40.55 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -90.264 -90.264 0.000 40.55 C(4) 1.546e+00 CO2 1.254e+00 1.254e+00 0.098 0.098 0.000 37.70 (CO2)2 1.459e-01 1.459e-01 -0.836 -0.836 0.000 75.40 HCO3- 8.829e-04 8.503e-04 -3.054 -3.070 -0.016 26.09 CO3-2 1.277e-10 1.098e-10 -9.894 -9.959 -0.066 -3.59 -H(0) 8.416e-14 - H2 4.208e-14 4.209e-14 -13.376 -13.376 0.000 28.38 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.657 -46.657 0.000 32.56 +H(0) 1.994e-30 + H2 9.968e-31 9.970e-31 -30.001 -30.001 0.000 28.38 +O(0) 3.566e-14 + O2 1.783e-14 1.783e-14 -13.749 -13.749 0.000 32.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 467 atm) - CH4(g) -20.49 -23.76 -3.27 CH4 + CH4(g) -86.99 -90.26 -3.27 CH4 CO2(g) 2.33 0.10 -2.23 CO2 Pressure 456.6 atm, phi 0.465 - H2(g) -10.09 -13.38 -3.29 H2 + H2(g) -26.71 -30.00 -3.29 H2 H2O(g) 0.11 -0.01 -0.12 H2O Pressure 10.7 atm, phi 0.119 - O2(g) -43.33 -46.66 -3.33 O2 + O2(g) -10.42 -13.75 -3.33 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 4. @@ -10895,7 +10700,7 @@ H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 ----------------------------Description of solution---------------------------- pH = 3.051 Charge balance - pe = 1.790 Adjusted to redox equilibrium + pe = 11.415 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 582 Density (g/cm³) = 0.99250 Volume (L) = 1.06991 @@ -10903,13 +10708,13 @@ H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 Activity of water = 0.975 Ionic strength (mol/kgw) = 9.220e-04 Mass of water (kg) = 9.917e-01 - Total alkalinity (eq/kg) = 1.220e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.607e+00 Temperature (°C) = 100.00 Pressure (atm) = 530.35 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 (139 overall) + Iterations = 41 (142 overall) Total H = 1.100951e+02 Total O = 5.823576e+01 @@ -10921,40 +10726,33 @@ H2O(g) 1.09 1.225e+01 0.108 4.347e-01 4.587e-01 2.401e-02 H+ 9.220e-04 8.885e-04 -3.035 -3.051 -0.016 0.00 OH- 1.037e-09 9.976e-10 -8.984 -9.001 -0.017 -7.86 H2O 5.551e+01 9.753e-01 1.744 -0.011 0.000 18.35 -C(-4) 4.003e-24 - CH4 4.003e-24 4.004e-24 -23.398 -23.397 0.000 40.49 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -100.399 -100.399 0.000 40.49 C(4) 1.607e+00 CO2 1.295e+00 1.295e+00 0.112 0.112 0.000 37.56 (CO2)2 1.557e-01 1.557e-01 -0.808 -0.808 0.000 75.12 HCO3- 9.220e-04 8.873e-04 -3.035 -3.052 -0.017 26.36 CO3-2 1.353e-10 1.160e-10 -9.869 -9.935 -0.067 -2.99 -H(0) 9.914e-14 - H2 4.957e-14 4.958e-14 -13.305 -13.305 0.000 28.35 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -46.846 -46.846 0.000 32.41 +H(0) 5.571e-33 + H2 2.786e-33 2.786e-33 -32.555 -32.555 0.000 28.35 +O(0) 4.098e-09 + O2 2.049e-09 2.050e-09 -8.688 -8.688 0.000 32.41 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 530 atm) - CH4(g) -20.09 -23.40 -3.31 CH4 + CH4(g) -97.09 -100.40 -3.31 CH4 CO2(g) 2.37 0.11 -2.26 CO2 Pressure 518.1 atm, phi 0.456 - H2(g) -9.99 -13.30 -3.31 H2 + H2(g) -29.24 -32.55 -3.31 H2 H2O(g) 0.12 -0.01 -0.13 H2O Pressure 12.2 atm, phi 0.108 - O2(g) -43.49 -46.85 -3.36 O2 + O2(g) -5.33 -8.69 -3.36 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 23. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 4. @@ -10997,7 +10795,7 @@ H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 ----------------------------Description of solution---------------------------- pH = 3.031 Charge balance - pe = 1.764 Adjusted to redox equilibrium + pe = 11.434 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 607 Density (g/cm³) = 0.99605 Volume (L) = 1.06852 @@ -11005,13 +10803,13 @@ H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 Activity of water = 0.974 Ionic strength (mol/kgw) = 9.668e-04 Mass of water (kg) = 9.913e-01 - Total alkalinity (eq/kg) = 1.214e-09 + Total alkalinity (eq/kg) = 1.223e-09 Total CO2 (mol/kg) = 1.672e+00 Temperature (°C) = 100.00 Pressure (atm) = 604.71 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 139 (240 overall) + Iterations = 35 (136 overall) Total H = 1.100517e+02 Total O = 5.834105e+01 @@ -11023,40 +10821,33 @@ H2O(g) 1.14 1.395e+01 0.099 4.587e-01 4.804e-01 2.170e-02 H+ 9.668e-04 9.310e-04 -3.015 -3.031 -0.016 0.00 OH- 1.058e-09 1.017e-09 -8.975 -8.993 -0.017 -8.07 H2O 5.551e+01 9.744e-01 1.744 -0.011 0.000 18.29 -C(-4) 8.886e-24 - CH4 8.886e-24 8.888e-24 -23.051 -23.051 0.000 40.42 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -100.417 -100.417 0.000 40.42 C(4) 1.672e+00 CO2 1.339e+00 1.339e+00 0.127 0.127 0.000 37.41 (CO2)2 1.663e-01 1.663e-01 -0.779 -0.779 0.000 74.81 HCO3- 9.668e-04 9.298e-04 -3.015 -3.032 -0.017 26.67 CO3-2 1.446e-10 1.237e-10 -9.840 -9.908 -0.068 -2.30 -H(0) 1.147e-13 - H2 5.737e-14 5.738e-14 -13.241 -13.241 0.000 28.33 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -47.029 -47.029 0.000 32.23 +H(0) 5.227e-33 + H2 2.614e-33 2.614e-33 -32.583 -32.583 0.000 28.33 +O(0) 4.100e-09 + O2 2.050e-09 2.050e-09 -8.688 -8.688 0.000 32.23 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 605 atm) - CH4(g) -19.70 -23.05 -3.35 CH4 + CH4(g) -97.07 -100.42 -3.35 CH4 CO2(g) 2.43 0.13 -2.30 CO2 Pressure 590.8 atm, phi 0.452 - H2(g) -9.90 -13.24 -3.34 H2 + H2(g) -29.24 -32.58 -3.34 H2 H2O(g) 0.14 -0.01 -0.15 H2O Pressure 14.0 atm, phi 0.099 - O2(g) -43.64 -47.03 -3.39 O2 + O2(g) -5.30 -8.69 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 24. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 4. @@ -11099,7 +10890,7 @@ H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 ----------------------------Description of solution---------------------------- pH = 3.009 Charge balance - pe = 11.341 Adjusted to redox equilibrium + pe = 11.455 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 636 Density (g/cm³) = 1.00012 Volume (L) = 1.06679 @@ -11107,13 +10898,13 @@ H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 Activity of water = 0.973 Ionic strength (mol/kgw) = 1.018e-03 Mass of water (kg) = 9.910e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.223e-09 Total CO2 (mol/kg) = 1.740e+00 Temperature (°C) = 100.00 Pressure (atm) = 692.70 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 65 (166 overall) + Iterations = 36 (137 overall) Total H = 1.100142e+02 Total O = 5.845661e+01 @@ -11126,39 +10917,32 @@ H2O(g) 1.20 1.588e+01 0.091 4.804e-01 4.991e-01 1.875e-02 OH- 1.089e-09 1.045e-09 -8.963 -8.981 -0.018 -8.32 H2O 5.551e+01 9.734e-01 1.744 -0.012 0.000 18.23 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.529 -99.529 0.000 40.34 + CH4 0.000e+00 0.000e+00 -100.441 -100.441 0.000 40.34 C(4) 1.740e+00 CO2 1.384e+00 1.384e+00 0.141 0.141 0.000 37.23 (CO2)2 1.778e-01 1.778e-01 -0.750 -0.750 0.000 74.46 HCO3- 1.018e-03 9.786e-04 -2.992 -3.009 -0.017 27.02 CO3-2 1.561e-10 1.331e-10 -9.807 -9.876 -0.069 -1.53 -H(0) 8.197e-33 - H2 4.099e-33 4.100e-33 -32.387 -32.387 0.000 28.30 -O(0) 3.158e-09 - O2 1.579e-09 1.580e-09 -8.802 -8.801 0.000 32.04 +H(0) 4.849e-33 + H2 2.425e-33 2.425e-33 -32.615 -32.615 0.000 28.30 +O(0) 4.101e-09 + O2 2.051e-09 2.051e-09 -8.688 -8.688 0.000 32.04 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 693 atm) - CH4(g) -96.13 -99.53 -3.40 CH4 + CH4(g) -97.04 -100.44 -3.40 CH4 CO2(g) 2.49 0.14 -2.34 CO2 Pressure 676.8 atm, phi 0.452 - H2(g) -29.01 -32.39 -3.38 H2 + H2(g) -29.24 -32.62 -3.38 H2 H2O(g) 0.16 -0.01 -0.17 H2O Pressure 15.9 atm, phi 0.091 - O2(g) -5.37 -8.80 -3.43 O2 + O2(g) -5.26 -8.69 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 25. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 4. @@ -11201,7 +10985,7 @@ H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 ----------------------------Description of solution---------------------------- pH = 2.984 Charge balance - pe = 11.364 Adjusted to redox equilibrium + pe = 11.478 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 669 Density (g/cm³) = 1.00480 Volume (L) = 1.06465 @@ -11209,11 +10993,11 @@ H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 Activity of water = 0.972 Ionic strength (mol/kgw) = 1.078e-03 Mass of water (kg) = 9.907e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.223e-09 Total CO2 (mol/kg) = 1.812e+00 Temperature (°C) = 100.00 Pressure (atm) = 797.06 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 36 (137 overall) Total H = 1.099840e+02 @@ -11228,39 +11012,32 @@ H2O(g) 1.26 1.804e+01 0.085 4.991e-01 5.142e-01 1.511e-02 OH- 1.132e-09 1.086e-09 -8.946 -8.964 -0.018 -8.59 H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 18.15 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.559 -99.559 0.000 40.25 + CH4 0.000e+00 0.000e+00 -100.471 -100.471 0.000 40.25 C(4) 1.812e+00 CO2 1.431e+00 1.431e+00 0.156 0.156 0.000 37.03 (CO2)2 1.901e-01 1.902e-01 -0.721 -0.721 0.000 74.06 HCO3- 1.078e-03 1.035e-03 -2.967 -2.985 -0.018 27.42 CO3-2 1.706e-10 1.450e-10 -9.768 -9.839 -0.071 -0.67 -H(0) 7.503e-33 - H2 3.751e-33 3.752e-33 -32.426 -32.426 0.000 28.27 -O(0) 3.159e-09 - O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.83 +H(0) 4.439e-33 + H2 2.219e-33 2.220e-33 -32.654 -32.654 0.000 28.27 +O(0) 4.102e-09 + O2 2.051e-09 2.052e-09 -8.688 -8.688 0.000 31.83 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 797 atm) - CH4(g) -96.10 -99.56 -3.46 CH4 + CH4(g) -97.01 -100.47 -3.46 CH4 CO2(g) 2.55 0.16 -2.40 CO2 Pressure 779.0 atm, phi 0.459 - H2(g) -29.01 -32.43 -3.42 H2 + H2(g) -29.23 -32.65 -3.42 H2 H2O(g) 0.19 -0.01 -0.20 H2O Pressure 18.0 atm, phi 0.085 - O2(g) -5.33 -8.80 -3.47 O2 + O2(g) -5.21 -8.69 -3.47 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 26. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 4. @@ -11303,7 +11080,7 @@ H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 ----------------------------Description of solution---------------------------- pH = 2.958 Charge balance - pe = 11.389 Adjusted to redox equilibrium + pe = 11.503 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 708 Density (g/cm³) = 1.01017 Volume (L) = 1.06205 @@ -11311,13 +11088,13 @@ H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 Activity of water = 0.971 Ionic strength (mol/kgw) = 1.147e-03 Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.224e-09 Total CO2 (mol/kg) = 1.888e+00 Temperature (°C) = 100.00 Pressure (atm) = 921.15 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 44 (145 overall) + Iterations = 38 (139 overall) Total H = 1.099625e+02 Total O = 5.872141e+01 @@ -11330,39 +11107,32 @@ H2O(g) 1.31 2.044e+01 0.081 5.142e-01 5.250e-01 1.075e-02 OH- 1.194e-09 1.144e-09 -8.923 -8.941 -0.018 -8.89 H2O 5.551e+01 9.713e-01 1.744 -0.013 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.597 -99.597 0.000 40.15 + CH4 0.000e+00 0.000e+00 -100.509 -100.509 0.000 40.15 C(4) 1.888e+00 CO2 1.480e+00 1.480e+00 0.170 0.170 0.000 36.81 (CO2)2 2.033e-01 2.034e-01 -0.692 -0.692 0.000 73.62 HCO3- 1.147e-03 1.100e-03 -2.940 -2.958 -0.018 27.86 CO3-2 1.888e-10 1.599e-10 -9.724 -9.796 -0.072 0.29 -H(0) 6.757e-33 - H2 3.379e-33 3.379e-33 -32.471 -32.471 0.000 28.24 -O(0) 3.160e-09 - O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 31.59 +H(0) 3.998e-33 + H2 1.999e-33 1.999e-33 -32.699 -32.699 0.000 28.24 +O(0) 4.103e-09 + O2 2.052e-09 2.052e-09 -8.688 -8.688 0.000 31.59 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 921 atm) - CH4(g) -96.07 -99.60 -3.53 CH4 + CH4(g) -96.98 -100.51 -3.53 CH4 CO2(g) 2.63 0.17 -2.46 CO2 Pressure 900.7 atm, phi 0.474 - H2(g) -29.00 -32.47 -3.47 H2 + H2(g) -29.23 -32.70 -3.47 H2 H2O(g) 0.22 -0.01 -0.23 H2O Pressure 20.4 atm, phi 0.081 - O2(g) -5.27 -8.80 -3.53 O2 + O2(g) -5.16 -8.69 -3.53 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 27. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 4. @@ -11405,7 +11175,7 @@ H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 ----------------------------Description of solution---------------------------- pH = 2.929 Charge balance - pe = 11.416 Adjusted to redox equilibrium + pe = 11.530 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 752 Density (g/cm³) = 1.01630 Volume (L) = 1.05892 @@ -11413,13 +11183,13 @@ H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 Activity of water = 0.970 Ionic strength (mol/kgw) = 1.228e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.225e-09 Total CO2 (mol/kg) = 1.967e+00 Temperature (°C) = 100.00 Pressure (atm) = 1069.23 - Electrical balance (eq) = -1.205e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 37 (138 overall) + Iterations = 39 (140 overall) Total H = 1.099512e+02 Total O = 5.887174e+01 @@ -11432,39 +11202,32 @@ H2O(g) 1.36 2.308e+01 0.078 5.250e-01 5.306e-01 5.633e-03 OH- 1.282e-09 1.227e-09 -8.892 -8.911 -0.019 -9.21 H2O 5.551e+01 9.702e-01 1.744 -0.013 0.000 17.97 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.644 -99.644 0.000 40.04 + CH4 0.000e+00 0.000e+00 -100.556 -100.556 0.000 40.04 C(4) 1.967e+00 CO2 1.531e+00 1.531e+00 0.185 0.185 0.000 36.56 (CO2)2 2.175e-01 2.175e-01 -0.663 -0.662 0.000 73.13 HCO3- 1.228e-03 1.177e-03 -2.911 -2.929 -0.018 28.34 CO3-2 2.122e-10 1.790e-10 -9.673 -9.747 -0.074 1.36 -H(0) 5.967e-33 - H2 2.984e-33 2.985e-33 -32.525 -32.525 0.000 28.20 -O(0) 3.160e-09 - O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.32 +H(0) 3.530e-33 + H2 1.765e-33 1.766e-33 -32.753 -32.753 0.000 28.20 +O(0) 4.104e-09 + O2 2.052e-09 2.052e-09 -8.688 -8.688 0.000 31.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1069 atm) - CH4(g) -96.03 -99.64 -3.61 CH4 + CH4(g) -96.94 -100.56 -3.61 CH4 CO2(g) 2.72 0.18 -2.53 CO2 Pressure 1046.2 atm, phi 0.500 - H2(g) -29.00 -32.53 -3.53 H2 + H2(g) -29.23 -32.75 -3.53 H2 H2O(g) 0.25 -0.01 -0.27 H2O Pressure 23.1 atm, phi 0.078 - O2(g) -5.21 -8.80 -3.59 O2 + O2(g) -5.10 -8.69 -3.59 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 28. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 4. @@ -11507,7 +11270,7 @@ H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 ----------------------------Description of solution---------------------------- pH = 2.897 Charge balance - pe = 11.445 Adjusted to redox equilibrium + pe = 11.559 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 803 Density (g/cm³) = 1.02323 Volume (L) = 1.05524 @@ -11515,13 +11278,13 @@ H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 Activity of water = 0.969 Ionic strength (mol/kgw) = 1.323e-03 Mass of water (kg) = 9.904e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.226e-09 Total CO2 (mol/kg) = 2.049e+00 Temperature (°C) = 100.00 Pressure (atm) = 1246.74 - Electrical balance (eq) = -1.205e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 42 (143 overall) + Iterations = 45 (146 overall) Total H = 1.099517e+02 Total O = 5.903436e+01 @@ -11534,39 +11297,32 @@ H2O(g) 1.41 2.593e+01 0.076 5.306e-01 5.304e-01 -2.391e-04 OH- 1.409e-09 1.347e-09 -8.851 -8.871 -0.019 -9.57 H2O 5.551e+01 9.691e-01 1.744 -0.014 0.000 17.86 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.703 -99.703 0.000 39.91 + CH4 0.000e+00 0.000e+00 -100.615 -100.615 0.000 39.91 C(4) 2.049e+00 CO2 1.583e+00 1.583e+00 0.199 0.199 0.000 36.29 (CO2)2 2.325e-01 2.326e-01 -0.634 -0.633 0.000 72.59 HCO3- 1.323e-03 1.266e-03 -2.879 -2.898 -0.019 28.88 CO3-2 2.428e-10 2.039e-10 -9.615 -9.691 -0.076 2.54 -H(0) 5.145e-33 - H2 2.573e-33 2.573e-33 -32.590 -32.589 0.000 28.16 -O(0) 3.160e-09 - O2 1.580e-09 1.581e-09 -8.801 -8.801 0.000 31.03 +H(0) 3.044e-33 + H2 1.522e-33 1.522e-33 -32.818 -32.817 0.000 28.16 +O(0) 4.104e-09 + O2 2.052e-09 2.052e-09 -8.688 -8.688 0.000 31.03 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1247 atm) - CH4(g) -95.99 -99.70 -3.71 CH4 + CH4(g) -96.91 -100.61 -3.71 CH4 CO2(g) 2.82 0.20 -2.62 CO2 Pressure 1220.8 atm, phi 0.541 - H2(g) -28.99 -32.59 -3.60 H2 + H2(g) -29.22 -32.82 -3.60 H2 H2O(g) 0.30 -0.01 -0.31 H2O Pressure 25.9 atm, phi 0.076 - O2(g) -5.14 -8.80 -3.66 O2 + O2(g) -5.02 -8.69 -3.66 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 29. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 4. @@ -11609,7 +11365,7 @@ H2O(g) 1.46 2.896e+01 0.077 5.304e-01 5.236e-01 -6.811e-03 ----------------------------Description of solution---------------------------- pH = 2.862 Charge balance - pe = 11.476 Adjusted to redox equilibrium + pe = 11.590 Adjusted to redox equilibrium Specific Conductance (µS/cm, 100°C) = 864 Density (g/cm³) = 1.03092 Volume (L) = 1.05107 @@ -11617,11 +11373,11 @@ H2O(g) 1.46 2.896e+01 0.077 5.304e-01 5.236e-01 -6.811e-03 Activity of water = 0.968 Ionic strength (mol/kgw) = 1.435e-03 Mass of water (kg) = 9.905e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.225e-09 Total CO2 (mol/kg) = 2.133e+00 Temperature (°C) = 100.00 Pressure (atm) = 1460.80 - Electrical balance (eq) = -1.205e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 57 (158 overall) Total H = 1.099653e+02 @@ -11636,26 +11392,26 @@ H2O(g) 1.46 2.896e+01 0.077 5.304e-01 5.236e-01 -6.811e-03 OH- 1.595e-09 1.523e-09 -8.797 -8.817 -0.020 -9.96 H2O 5.551e+01 9.679e-01 1.744 -0.014 0.000 17.73 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -99.776 -99.776 0.000 39.77 + CH4 0.000e+00 0.000e+00 -100.688 -100.688 0.000 39.77 C(4) 2.133e+00 CO2 1.635e+00 1.636e+00 0.214 0.214 0.000 36.00 (CO2)2 2.483e-01 2.483e-01 -0.605 -0.605 0.000 71.99 HCO3- 1.435e-03 1.372e-03 -2.843 -2.863 -0.019 29.47 CO3-2 2.835e-10 2.370e-10 -9.547 -9.625 -0.078 3.83 -H(0) 4.307e-33 - H2 2.154e-33 2.154e-33 -32.667 -32.667 0.000 28.11 -O(0) 3.160e-09 - O2 1.580e-09 1.580e-09 -8.801 -8.801 0.000 30.71 +H(0) 2.548e-33 + H2 1.274e-33 1.275e-33 -32.895 -32.895 0.000 28.11 +O(0) 4.103e-09 + O2 2.052e-09 2.052e-09 -8.688 -8.688 0.000 30.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(373 K, 1461 atm) - CH4(g) -95.95 -99.78 -3.83 CH4 + CH4(g) -96.86 -100.69 -3.83 CH4 CO2(g) 2.94 0.21 -2.72 CO2 Pressure 1431.8 atm, phi 0.606 - H2(g) -28.98 -32.67 -3.68 H2 + H2(g) -29.21 -32.89 -3.68 H2 H2O(g) 0.35 -0.01 -0.36 H2O Pressure 29.0 atm, phi 0.077 - O2(g) -5.05 -8.80 -3.75 O2 + O2(g) -4.94 -8.69 -3.75 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11686,8 +11442,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Element C is contained in gas CO2(g) (which has 0.0 mass), -but is not in solution or other phases. Using solution 1. Using gas phase 1. Using temperature 5. @@ -11730,7 +11484,7 @@ H2O(g) 0.67 4.702e+00 0.971 0.000e+00 1.395e-01 1.395e-01 ----------------------------Description of solution---------------------------- pH = 5.813 Charge balance - pe = 4.695 Adjusted to redox equilibrium + pe = 5.167 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 1 Density (g/cm³) = 0.91701 Volume (L) = 1.08776 @@ -11755,8 +11509,8 @@ H2O(g) 0.67 4.702e+00 0.971 0.000e+00 1.395e-01 1.395e-01 OH- 1.542e-06 1.539e-06 -5.812 -5.813 -0.001 -12.11 H+ 1.540e-06 1.537e-06 -5.812 -5.813 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 19.65 -H(0) 5.655e-25 - H2 2.828e-25 2.828e-25 -24.549 -24.549 0.000 28.56 +H(0) 6.431e-26 + H2 3.216e-26 3.216e-26 -25.493 -25.493 0.000 28.56 O(0) 2.751e-15 O2 1.376e-15 1.376e-15 -14.862 -14.862 0.000 35.91 @@ -11764,7 +11518,7 @@ O(0) 2.751e-15 Phase SI** log IAP log K(423 K, 5 atm) - H2(g) -21.57 -24.55 -2.98 H2 + H2(g) -22.51 -25.49 -2.98 H2 H2O(g) 0.66 -0.00 -0.66 H2O Pressure 4.7 atm, phi 0.971 O2(g) -11.82 -14.86 -3.04 O2 @@ -11815,7 +11569,7 @@ H2O(g) 0.73 5.310e+00 0.870 1.395e-01 1.635e-01 2.395e-02 ----------------------------Description of solution---------------------------- pH = 3.727 Charge balance - pe = 1.888 Adjusted to redox equilibrium + pe = 1.898 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 157 Density (g/cm³) = 0.91912 Volume (L) = 1.09483 @@ -11827,7 +11581,7 @@ H2O(g) 0.73 5.310e+00 0.870 1.395e-01 1.635e-01 2.395e-02 Total CO2 (mol/kg) = 2.102e-01 Temperature (°C) = 150.00 Pressure (atm) = 30.98 - Electrical balance (eq) = -1.216e-09 + Electrical balance (eq) = -1.215e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.106854e+02 @@ -11841,27 +11595,27 @@ H2O(g) 0.73 5.310e+00 0.870 1.395e-01 1.635e-01 2.395e-02 H+ 1.914e-04 1.874e-04 -3.718 -3.727 -0.009 0.00 OH- 1.316e-08 1.288e-08 -7.881 -7.890 -0.009 -12.11 H2O 5.551e+01 9.965e-01 1.744 -0.002 0.000 19.61 -C(-4) 1.161e-35 - CH4 1.161e-35 1.161e-35 -34.935 -34.935 0.000 46.77 +C(-4) 9.644e-36 + CH4 9.644e-36 9.645e-36 -35.016 -35.016 0.000 46.77 C(4) 2.102e-01 CO2 1.989e-01 1.990e-01 -0.701 -0.701 0.000 44.58 (CO2)2 5.541e-03 5.541e-03 -2.256 -2.256 0.000 89.15 HCO3- 1.914e-04 1.873e-04 -3.718 -3.727 -0.009 17.09 CO3-2 4.629e-11 4.250e-11 -10.335 -10.372 -0.037 -24.46 -H(0) 3.385e-15 - H2 1.693e-15 1.693e-15 -14.771 -14.771 0.000 28.55 -O(0) 7.320e-35 - O2 3.660e-35 3.660e-35 -34.436 -34.436 0.000 35.79 +H(0) 3.232e-15 + H2 1.616e-15 1.616e-15 -14.792 -14.792 0.000 28.55 +O(0) 1.039e-36 + O2 5.193e-37 5.193e-37 -36.285 -36.285 0.000 35.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 31 atm) - CH4(g) -32.02 -34.94 -2.91 CH4 + CH4(g) -32.10 -35.02 -2.91 CH4 CO2(g) 1.39 -0.70 -2.09 CO2 Pressure 25.7 atm, phi 0.952 - H2(g) -11.78 -14.77 -2.99 H2 + H2(g) -11.80 -14.79 -2.99 H2 H2O(g) 0.66 -0.00 -0.67 H2O Pressure 5.3 atm, phi 0.870 - O2(g) -31.38 -34.44 -3.05 O2 + O2(g) -33.23 -36.28 -3.05 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -11910,7 +11664,7 @@ H2O(g) 0.77 5.925e+00 0.788 1.635e-01 1.905e-01 2.700e-02 ----------------------------Description of solution---------------------------- pH = 3.592 Charge balance - pe = 1.691 Adjusted to redox equilibrium + pe = 7.938 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 211 Density (g/cm³) = 0.92109 Volume (L) = 1.10082 @@ -11918,13 +11672,13 @@ H2O(g) 0.77 5.925e+00 0.788 1.635e-01 1.905e-01 2.700e-02 Activity of water = 0.994 Ionic strength (mol/kgw) = 2.622e-04 Mass of water (kg) = 9.966e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 3.962e-01 Temperature (°C) = 150.00 Pressure (atm) = 55.85 - Electrical balance (eq) = -1.215e-09 + Electrical balance (eq) = -1.214e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 + Iterations = 26 Total H = 1.106314e+02 Total O = 5.610546e+01 @@ -11936,27 +11690,27 @@ H2O(g) 0.77 5.925e+00 0.788 1.635e-01 1.905e-01 2.700e-02 H+ 2.622e-04 2.559e-04 -3.581 -3.592 -0.011 0.00 OH- 9.869e-09 9.625e-09 -8.006 -8.017 -0.011 -12.16 H2O 5.551e+01 9.936e-01 1.744 -0.003 0.000 19.58 -C(-4) 9.231e-33 - CH4 9.231e-33 9.231e-33 -32.035 -32.035 0.000 46.64 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -82.006 -82.006 0.000 46.64 C(4) 3.962e-01 CO2 3.597e-01 3.598e-01 -0.444 -0.444 0.000 44.40 (CO2)2 1.812e-02 1.812e-02 -1.742 -1.742 0.000 88.80 HCO3- 2.621e-04 2.557e-04 -3.581 -3.592 -0.011 17.38 CO3-2 4.832e-11 4.375e-11 -10.316 -10.359 -0.043 -23.81 -H(0) 1.528e-14 - H2 7.639e-15 7.640e-15 -14.117 -14.117 0.000 28.53 -O(0) 3.438e-36 - O2 1.719e-36 1.719e-36 -35.765 -35.765 0.000 35.67 +H(0) 4.912e-27 + H2 2.456e-27 2.456e-27 -26.610 -26.610 0.000 28.53 +O(0) 4.301e-13 + O2 2.150e-13 2.151e-13 -12.667 -12.667 0.000 35.67 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 56 atm) - CH4(g) -29.11 -32.03 -2.93 CH4 + CH4(g) -79.08 -82.01 -2.93 CH4 CO2(g) 1.66 -0.44 -2.10 CO2 Pressure 49.9 atm, phi 0.913 - H2(g) -11.12 -14.12 -3.00 H2 + H2(g) -23.61 -26.61 -3.00 H2 H2O(g) 0.67 -0.00 -0.67 H2O Pressure 5.9 atm, phi 0.788 - O2(g) -32.70 -35.76 -3.06 O2 + O2(g) -9.60 -12.67 -3.06 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12005,7 +11759,7 @@ H2O(g) 0.82 6.593e+00 0.716 1.905e-01 2.207e-01 3.020e-02 ----------------------------Description of solution---------------------------- pH = 3.518 Charge balance - pe = 1.836 Adjusted to redox equilibrium + pe = 8.013 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 248 Density (g/cm³) = 0.92293 Volume (L) = 1.10577 @@ -12013,11 +11767,11 @@ H2O(g) 0.82 6.593e+00 0.716 1.905e-01 2.207e-01 3.020e-02 Activity of water = 0.991 Ionic strength (mol/kgw) = 3.114e-04 Mass of water (kg) = 9.960e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 5.595e-01 Temperature (°C) = 150.00 Pressure (atm) = 79.56 - Electrical balance (eq) = -1.214e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 30 Total H = 1.105710e+02 @@ -12031,27 +11785,27 @@ H2O(g) 0.82 6.593e+00 0.716 1.905e-01 2.207e-01 3.020e-02 H+ 3.114e-04 3.033e-04 -3.507 -3.518 -0.011 0.00 OH- 8.504e-09 8.275e-09 -8.070 -8.082 -0.012 -12.20 H2O 5.551e+01 9.911e-01 1.744 -0.004 0.000 19.56 -C(-4) 3.349e-33 - CH4 3.349e-33 3.349e-33 -32.475 -32.475 0.000 46.52 +C(-4) 0.000e+00 + CH4 0.000e+00 0.000e+00 -81.896 -81.896 0.000 46.52 C(4) 5.595e-01 CO2 4.915e-01 4.915e-01 -0.308 -0.308 0.000 44.24 (CO2)2 3.382e-02 3.382e-02 -1.471 -1.471 0.000 88.47 HCO3- 3.114e-04 3.032e-04 -3.507 -3.518 -0.012 17.65 CO3-2 5.008e-11 4.496e-11 -10.300 -10.347 -0.047 -23.21 -H(0) 1.082e-14 - H2 5.409e-15 5.410e-15 -14.267 -14.267 0.000 28.52 -O(0) 6.578e-36 - O2 3.289e-36 3.289e-36 -35.483 -35.483 0.000 35.57 +H(0) 4.775e-27 + H2 2.388e-27 2.388e-27 -26.622 -26.622 0.000 28.52 +O(0) 4.366e-13 + O2 2.183e-13 2.183e-13 -12.661 -12.661 0.000 35.57 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 80 atm) - CH4(g) -29.53 -32.48 -2.94 CH4 + CH4(g) -78.96 -81.90 -2.94 CH4 CO2(g) 1.81 -0.31 -2.12 CO2 Pressure 73.0 atm, phi 0.880 - H2(g) -11.26 -14.27 -3.01 H2 + H2(g) -23.61 -26.62 -3.01 H2 H2O(g) 0.67 -0.00 -0.68 H2O Pressure 6.6 atm, phi 0.716 - O2(g) -32.41 -35.48 -3.07 O2 + O2(g) -9.59 -12.66 -3.07 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12100,7 +11854,7 @@ H2O(g) 0.86 7.320e+00 0.652 2.207e-01 2.542e-01 3.349e-02 ----------------------------Description of solution---------------------------- pH = 3.469 Charge balance - pe = 6.992 Adjusted to redox equilibrium + pe = 8.063 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 275 Density (g/cm³) = 0.92467 Volume (L) = 1.10980 @@ -12108,13 +11862,13 @@ H2O(g) 0.86 7.320e+00 0.652 2.207e-01 2.542e-01 3.349e-02 Activity of water = 0.989 Ionic strength (mol/kgw) = 3.496e-04 Mass of water (kg) = 9.954e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 7.026e-01 Temperature (°C) = 150.00 Pressure (atm) = 102.37 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.212e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 34 + Iterations = 31 Total H = 1.105041e+02 Total O = 5.665087e+01 @@ -12127,26 +11881,26 @@ H2O(g) 0.86 7.320e+00 0.652 2.207e-01 2.542e-01 3.349e-02 OH- 7.742e-09 7.522e-09 -8.111 -8.124 -0.012 -12.24 H2O 5.551e+01 9.889e-01 1.744 -0.005 0.000 19.53 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -73.252 -73.252 0.000 46.41 + CH4 0.000e+00 0.000e+00 -81.815 -81.815 0.000 46.41 C(4) 7.026e-01 CO2 6.011e-01 6.012e-01 -0.221 -0.221 0.000 44.08 (CO2)2 5.059e-02 5.059e-02 -1.296 -1.296 0.000 88.16 HCO3- 3.496e-04 3.398e-04 -3.456 -3.469 -0.012 17.90 CO3-2 5.169e-11 4.614e-11 -10.287 -10.336 -0.049 -22.66 -H(0) 6.493e-25 - H2 3.247e-25 3.247e-25 -24.489 -24.489 0.000 28.51 -O(0) 1.756e-15 - O2 8.778e-16 8.778e-16 -15.057 -15.057 0.000 35.47 +H(0) 4.696e-27 + H2 2.348e-27 2.348e-27 -26.629 -26.629 0.000 28.51 +O(0) 4.340e-13 + O2 2.170e-13 2.170e-13 -12.664 -12.664 0.000 35.47 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 102 atm) - CH4(g) -70.30 -73.25 -2.95 CH4 + CH4(g) -78.86 -81.81 -2.95 CH4 CO2(g) 1.91 -0.22 -2.13 CO2 Pressure 95.0 atm, phi 0.850 - H2(g) -21.47 -24.49 -3.02 H2 + H2(g) -23.61 -26.63 -3.02 H2 H2O(g) 0.68 -0.00 -0.68 H2O Pressure 7.3 atm, phi 0.652 - O2(g) -11.97 -15.06 -3.08 O2 + O2(g) -9.58 -12.66 -3.08 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12195,7 +11949,7 @@ H2O(g) 0.91 8.113e+00 0.594 2.542e-01 2.910e-01 3.678e-02 ----------------------------Description of solution---------------------------- pH = 3.432 Charge balance - pe = 7.038 Adjusted to redox equilibrium + pe = 8.100 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 296 Density (g/cm³) = 0.92633 Volume (L) = 1.11305 @@ -12203,11 +11957,11 @@ H2O(g) 0.91 8.113e+00 0.594 2.542e-01 2.910e-01 3.678e-02 Activity of water = 0.987 Ionic strength (mol/kgw) = 3.809e-04 Mass of water (kg) = 9.948e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 8.289e-01 Temperature (°C) = 150.00 Pressure (atm) = 124.54 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.211e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.104305e+02 @@ -12222,26 +11976,26 @@ H2O(g) 0.91 8.113e+00 0.594 2.542e-01 2.910e-01 3.678e-02 OH- 7.255e-09 7.041e-09 -8.139 -8.152 -0.013 -12.28 H2O 5.551e+01 9.870e-01 1.744 -0.006 0.000 19.50 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -73.270 -73.270 0.000 46.30 + CH4 0.000e+00 0.000e+00 -81.769 -81.769 0.000 46.30 C(4) 8.289e-01 CO2 6.938e-01 6.938e-01 -0.159 -0.159 0.000 43.93 (CO2)2 6.738e-02 6.739e-02 -1.171 -1.171 0.000 87.87 HCO3- 3.808e-04 3.698e-04 -3.419 -3.432 -0.013 18.14 CO3-2 5.323e-11 4.730e-11 -10.274 -10.325 -0.051 -22.13 -H(0) 6.122e-25 - H2 3.061e-25 3.061e-25 -24.514 -24.514 0.000 28.50 -O(0) 1.902e-15 - O2 9.509e-16 9.510e-16 -15.022 -15.022 0.000 35.37 +H(0) 4.594e-27 + H2 2.297e-27 2.297e-27 -26.639 -26.639 0.000 28.50 +O(0) 4.368e-13 + O2 2.184e-13 2.184e-13 -12.661 -12.661 0.000 35.37 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 125 atm) - CH4(g) -70.30 -73.27 -2.97 CH4 + CH4(g) -78.80 -81.77 -2.97 CH4 CO2(g) 1.98 -0.16 -2.14 CO2 Pressure 116.4 atm, phi 0.823 - H2(g) -21.49 -24.51 -3.02 H2 + H2(g) -23.62 -26.64 -3.02 H2 H2O(g) 0.68 -0.01 -0.69 H2O Pressure 8.1 atm, phi 0.594 - O2(g) -11.93 -15.02 -3.09 O2 + O2(g) -9.57 -12.66 -3.09 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12290,7 +12044,7 @@ H2O(g) 0.95 8.979e+00 0.543 2.910e-01 3.310e-01 4.000e-02 ----------------------------Description of solution---------------------------- pH = 3.403 Charge balance - pe = 7.221 Adjusted to redox equilibrium + pe = 8.129 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 314 Density (g/cm³) = 0.92793 Volume (L) = 1.11563 @@ -12298,11 +12052,11 @@ H2O(g) 0.95 8.979e+00 0.543 2.910e-01 3.310e-01 4.000e-02 Activity of water = 0.985 Ionic strength (mol/kgw) = 4.076e-04 Mass of water (kg) = 9.940e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 9.415e-01 Temperature (°C) = 150.00 Pressure (atm) = 146.37 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.210e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 31 Total H = 1.103505e+02 @@ -12317,26 +12071,26 @@ H2O(g) 0.95 8.979e+00 0.543 2.910e-01 3.310e-01 4.000e-02 OH- 6.917e-09 6.707e-09 -8.160 -8.173 -0.013 -12.33 H2O 5.551e+01 9.854e-01 1.744 -0.006 0.000 19.48 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -74.466 -74.466 0.000 46.20 + CH4 0.000e+00 0.000e+00 -81.729 -81.729 0.000 46.20 C(4) 9.415e-01 CO2 7.735e-01 7.736e-01 -0.112 -0.111 0.000 43.79 (CO2)2 8.376e-02 8.377e-02 -1.077 -1.077 0.000 87.58 HCO3- 4.076e-04 3.954e-04 -3.390 -3.403 -0.013 18.38 CO3-2 5.474e-11 4.846e-11 -10.262 -10.315 -0.053 -21.62 -H(0) 2.957e-25 - H2 1.478e-25 1.478e-25 -24.830 -24.830 0.000 28.49 -O(0) 7.861e-15 - O2 3.931e-15 3.931e-15 -14.406 -14.405 0.000 35.28 +H(0) 4.520e-27 + H2 2.260e-27 2.260e-27 -26.646 -26.646 0.000 28.49 +O(0) 4.350e-13 + O2 2.175e-13 2.175e-13 -12.663 -12.662 0.000 35.28 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 146 atm) - CH4(g) -71.49 -74.47 -2.98 CH4 + CH4(g) -78.75 -81.73 -2.98 CH4 CO2(g) 2.04 -0.11 -2.15 CO2 Pressure 137.4 atm, phi 0.799 - H2(g) -21.80 -24.83 -3.03 H2 + H2(g) -23.61 -26.65 -3.03 H2 H2O(g) 0.69 -0.01 -0.69 H2O Pressure 9.0 atm, phi 0.543 - O2(g) -11.30 -14.41 -3.10 O2 + O2(g) -9.56 -12.66 -3.10 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12385,7 +12139,7 @@ H2O(g) 1.00 9.926e+00 0.496 3.310e-01 3.740e-01 4.308e-02 ----------------------------Description of solution---------------------------- pH = 3.378 Charge balance - pe = 7.289 Adjusted to redox equilibrium + pe = 8.156 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 329 Density (g/cm³) = 0.92950 Volume (L) = 1.11766 @@ -12393,7 +12147,7 @@ H2O(g) 1.00 9.926e+00 0.496 3.310e-01 3.740e-01 4.308e-02 Activity of water = 0.984 Ionic strength (mol/kgw) = 4.313e-04 Mass of water (kg) = 9.933e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.043e+00 Temperature (°C) = 150.00 Pressure (atm) = 168.19 @@ -12412,26 +12166,26 @@ H2O(g) 1.00 9.926e+00 0.496 3.310e-01 3.740e-01 4.308e-02 OH- 6.670e-09 6.462e-09 -8.176 -8.190 -0.014 -12.37 H2O 5.551e+01 9.840e-01 1.744 -0.007 0.000 19.45 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -74.791 -74.791 0.000 46.09 + CH4 0.000e+00 0.000e+00 -81.722 -81.722 0.000 46.09 C(4) 1.043e+00 CO2 8.436e-01 8.436e-01 -0.074 -0.074 0.000 43.65 (CO2)2 9.962e-02 9.963e-02 -1.002 -1.002 0.000 87.31 HCO3- 4.313e-04 4.180e-04 -3.365 -3.379 -0.014 18.60 CO3-2 5.623e-11 4.962e-11 -10.250 -10.304 -0.054 -21.12 -H(0) 2.370e-25 - H2 1.185e-25 1.185e-25 -24.926 -24.926 0.000 28.48 -O(0) 1.180e-14 - O2 5.899e-15 5.900e-15 -14.229 -14.229 0.000 35.18 +H(0) 4.386e-27 + H2 2.193e-27 2.193e-27 -26.659 -26.659 0.000 28.48 +O(0) 4.456e-13 + O2 2.228e-13 2.228e-13 -12.652 -12.652 0.000 35.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 168 atm) - CH4(g) -71.80 -74.79 -2.99 CH4 + CH4(g) -78.73 -81.72 -2.99 CH4 CO2(g) 2.09 -0.07 -2.16 CO2 Pressure 158.3 atm, phi 0.777 - H2(g) -21.89 -24.93 -3.04 H2 + H2(g) -23.62 -26.66 -3.04 H2 H2O(g) 0.69 -0.01 -0.70 H2O Pressure 9.9 atm, phi 0.496 - O2(g) -11.12 -14.23 -3.11 O2 + O2(g) -9.54 -12.65 -3.11 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12480,7 +12234,7 @@ H2O(g) 1.04 1.096e+01 0.454 3.740e-01 4.200e-01 4.597e-02 ----------------------------Description of solution---------------------------- pH = 3.357 Charge balance - pe = 7.298 Adjusted to redox equilibrium + pe = 8.177 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 343 Density (g/cm³) = 0.93106 Volume (L) = 1.11925 @@ -12488,11 +12242,11 @@ H2O(g) 1.04 1.096e+01 0.454 3.740e-01 4.200e-01 4.597e-02 Activity of water = 0.983 Ionic strength (mol/kgw) = 4.530e-04 Mass of water (kg) = 9.924e-01 - Total alkalinity (eq/kg) = 1.215e-09 + Total alkalinity (eq/kg) = 1.214e-09 Total CO2 (mol/kg) = 1.137e+00 Temperature (°C) = 150.00 Pressure (atm) = 190.35 - Electrical balance (eq) = -1.206e-09 + Electrical balance (eq) = -1.205e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 32 Total H = 1.101724e+02 @@ -12507,26 +12261,26 @@ H2O(g) 1.04 1.096e+01 0.454 3.740e-01 4.200e-01 4.597e-02 OH- 6.481e-09 6.275e-09 -8.188 -8.202 -0.014 -12.41 H2O 5.551e+01 9.826e-01 1.744 -0.008 0.000 19.43 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -74.675 -74.675 0.000 45.99 + CH4 0.000e+00 0.000e+00 -81.704 -81.704 0.000 45.99 C(4) 1.137e+00 CO2 9.064e-01 9.064e-01 -0.043 -0.043 0.000 43.51 (CO2)2 1.150e-01 1.150e-01 -0.939 -0.939 0.000 87.03 HCO3- 4.530e-04 4.387e-04 -3.344 -3.358 -0.014 18.83 CO3-2 5.774e-11 5.082e-11 -10.239 -10.294 -0.055 -20.63 -H(0) 2.459e-25 - H2 1.230e-25 1.230e-25 -24.910 -24.910 0.000 28.47 -O(0) 1.057e-14 - O2 5.283e-15 5.284e-15 -14.277 -14.277 0.000 35.09 +H(0) 4.300e-27 + H2 2.150e-27 2.150e-27 -26.668 -26.668 0.000 28.47 +O(0) 4.470e-13 + O2 2.235e-13 2.235e-13 -12.651 -12.651 0.000 35.09 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 190 atm) - CH4(g) -71.67 -74.67 -3.00 CH4 + CH4(g) -78.70 -81.70 -3.00 CH4 CO2(g) 2.13 -0.04 -2.18 CO2 Pressure 179.4 atm, phi 0.757 - H2(g) -21.86 -24.91 -3.05 H2 + H2(g) -23.62 -26.67 -3.05 H2 H2O(g) 0.70 -0.01 -0.70 H2O Pressure 11.0 atm, phi 0.454 - O2(g) -11.15 -14.28 -3.12 O2 + O2(g) -9.53 -12.65 -3.12 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12575,7 +12329,7 @@ H2O(g) 1.08 1.211e+01 0.416 4.200e-01 4.686e-01 4.860e-02 ----------------------------Description of solution---------------------------- pH = 3.339 Charge balance - pe = 7.321 Adjusted to redox equilibrium + pe = 8.193 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 356 Density (g/cm³) = 0.93265 Volume (L) = 1.12046 @@ -12583,7 +12337,7 @@ H2O(g) 1.08 1.211e+01 0.416 4.200e-01 4.686e-01 4.860e-02 Activity of water = 0.981 Ionic strength (mol/kgw) = 4.734e-04 Mass of water (kg) = 9.915e-01 - Total alkalinity (eq/kg) = 1.216e-09 + Total alkalinity (eq/kg) = 1.215e-09 Total CO2 (mol/kg) = 1.225e+00 Temperature (°C) = 150.00 Pressure (atm) = 213.25 @@ -12602,26 +12356,26 @@ H2O(g) 1.08 1.211e+01 0.416 4.200e-01 4.686e-01 4.860e-02 OH- 6.334e-09 6.128e-09 -8.198 -8.213 -0.014 -12.45 H2O 5.551e+01 9.814e-01 1.744 -0.008 0.000 19.40 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -74.686 -74.686 0.000 45.89 + CH4 0.000e+00 0.000e+00 -81.662 -81.662 0.000 45.89 C(4) 1.225e+00 CO2 9.639e-01 9.640e-01 -0.016 -0.016 0.000 43.37 (CO2)2 1.301e-01 1.301e-01 -0.886 -0.886 0.000 86.75 HCO3- 4.734e-04 4.582e-04 -3.325 -3.339 -0.014 19.06 CO3-2 5.931e-11 5.207e-11 -10.227 -10.283 -0.056 -20.12 -H(0) 2.376e-25 - H2 1.188e-25 1.188e-25 -24.925 -24.925 0.000 28.46 -O(0) 1.091e-14 - O2 5.454e-15 5.454e-15 -14.263 -14.263 0.000 35.00 +H(0) 4.285e-27 + H2 2.142e-27 2.143e-27 -26.669 -26.669 0.000 28.46 +O(0) 4.337e-13 + O2 2.169e-13 2.169e-13 -12.664 -12.664 0.000 35.00 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 213 atm) - CH4(g) -71.67 -74.69 -3.02 CH4 + CH4(g) -78.65 -81.66 -3.02 CH4 CO2(g) 2.17 -0.02 -2.19 CO2 Pressure 201.1 atm, phi 0.738 - H2(g) -21.87 -24.93 -3.05 H2 + H2(g) -23.61 -26.67 -3.05 H2 H2O(g) 0.70 -0.01 -0.71 H2O Pressure 12.1 atm, phi 0.416 - O2(g) -11.13 -14.26 -3.13 O2 + O2(g) -9.53 -12.66 -3.13 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12670,7 +12424,7 @@ H2O(g) 1.13 1.337e+01 0.381 4.686e-01 5.195e-01 5.091e-02 ----------------------------Description of solution---------------------------- pH = 3.321 Charge balance - pe = 7.422 Adjusted to redox equilibrium + pe = 8.212 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 368 Density (g/cm³) = 0.93428 Volume (L) = 1.12137 @@ -12682,7 +12436,7 @@ H2O(g) 1.13 1.337e+01 0.381 4.686e-01 5.195e-01 5.091e-02 Total CO2 (mol/kg) = 1.308e+00 Temperature (°C) = 150.00 Pressure (atm) = 237.29 - Electrical balance (eq) = -1.205e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 39 Total H = 1.099734e+02 @@ -12697,26 +12451,26 @@ H2O(g) 1.13 1.337e+01 0.381 4.686e-01 5.195e-01 5.091e-02 OH- 6.217e-09 6.011e-09 -8.206 -8.221 -0.015 -12.50 H2O 5.551e+01 9.802e-01 1.744 -0.009 0.000 19.38 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -75.344 -75.344 0.000 45.78 + CH4 0.000e+00 0.000e+00 -81.666 -81.666 0.000 45.78 C(4) 1.308e+00 CO2 1.018e+00 1.018e+00 0.008 0.008 0.000 43.23 (CO2)2 1.450e-01 1.450e-01 -0.839 -0.839 0.000 86.46 HCO3- 4.931e-04 4.771e-04 -3.307 -3.321 -0.014 19.30 CO3-2 6.096e-11 5.340e-11 -10.215 -10.272 -0.057 -19.61 -H(0) 1.584e-25 - H2 7.922e-26 7.923e-26 -25.101 -25.101 0.000 28.45 -O(0) 2.359e-14 - O2 1.180e-14 1.180e-14 -13.928 -13.928 0.000 34.90 +H(0) 4.162e-27 + H2 2.081e-27 2.081e-27 -26.682 -26.682 0.000 28.45 +O(0) 4.421e-13 + O2 2.211e-13 2.211e-13 -12.655 -12.655 0.000 34.90 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 237 atm) - CH4(g) -72.31 -75.34 -3.03 CH4 + CH4(g) -78.64 -81.67 -3.03 CH4 CO2(g) 2.21 0.01 -2.20 CO2 Pressure 223.9 atm, phi 0.721 - H2(g) -22.04 -25.10 -3.06 H2 + H2(g) -23.62 -26.68 -3.06 H2 H2O(g) 0.71 -0.01 -0.72 H2O Pressure 13.4 atm, phi 0.381 - O2(g) -10.79 -13.93 -3.14 O2 + O2(g) -9.51 -12.66 -3.14 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12765,7 +12519,7 @@ H2O(g) 1.17 1.476e+01 0.350 5.195e-01 5.723e-01 5.282e-02 ----------------------------Description of solution---------------------------- pH = 3.304 Charge balance - pe = 7.469 Adjusted to redox equilibrium + pe = 8.232 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 380 Density (g/cm³) = 0.93600 Volume (L) = 1.12201 @@ -12773,11 +12527,11 @@ H2O(g) 1.17 1.476e+01 0.350 5.195e-01 5.723e-01 5.282e-02 Activity of water = 0.979 Ionic strength (mol/kgw) = 5.127e-04 Mass of water (kg) = 9.897e-01 - Total alkalinity (eq/kg) = 1.217e-09 + Total alkalinity (eq/kg) = 1.216e-09 Total CO2 (mol/kg) = 1.389e+00 Temperature (°C) = 150.00 Pressure (atm) = 262.95 - Electrical balance (eq) = -1.205e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 43 Total H = 1.098677e+02 @@ -12792,26 +12546,26 @@ H2O(g) 1.17 1.476e+01 0.350 5.195e-01 5.723e-01 5.282e-02 OH- 6.123e-09 5.917e-09 -8.213 -8.228 -0.015 -12.55 H2O 5.551e+01 9.791e-01 1.744 -0.009 0.000 19.35 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -75.579 -75.579 0.000 45.67 + CH4 0.000e+00 0.000e+00 -81.678 -81.678 0.000 45.67 C(4) 1.389e+00 CO2 1.069e+00 1.069e+00 0.029 0.029 0.000 43.08 (CO2)2 1.599e-01 1.599e-01 -0.796 -0.796 0.000 86.15 HCO3- 5.127e-04 4.957e-04 -3.290 -3.305 -0.015 19.54 CO3-2 6.273e-11 5.484e-11 -10.202 -10.261 -0.058 -19.07 -H(0) 1.348e-25 - H2 6.741e-26 6.741e-26 -25.171 -25.171 0.000 28.44 -O(0) 3.128e-14 - O2 1.564e-14 1.564e-14 -13.806 -13.806 0.000 34.80 +H(0) 4.026e-27 + H2 2.013e-27 2.013e-27 -26.696 -26.696 0.000 28.44 +O(0) 4.537e-13 + O2 2.268e-13 2.269e-13 -12.644 -12.644 0.000 34.80 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 263 atm) - CH4(g) -72.53 -75.58 -3.04 CH4 + CH4(g) -78.63 -81.68 -3.04 CH4 CO2(g) 2.24 0.03 -2.21 CO2 Pressure 248.2 atm, phi 0.704 - H2(g) -22.10 -25.17 -3.07 H2 + H2(g) -23.62 -26.70 -3.07 H2 H2O(g) 0.71 -0.01 -0.72 H2O Pressure 14.8 atm, phi 0.350 - O2(g) -10.65 -13.81 -3.15 O2 + O2(g) -9.49 -12.64 -3.15 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12860,7 +12614,7 @@ H2O(g) 1.21 1.630e+01 0.321 5.723e-01 6.266e-01 5.427e-02 ----------------------------Description of solution---------------------------- pH = 3.288 Charge balance - pe = 7.460 Adjusted to redox equilibrium + pe = 8.246 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 392 Density (g/cm³) = 0.93782 Volume (L) = 1.12243 @@ -12868,7 +12622,7 @@ H2O(g) 1.21 1.630e+01 0.321 5.723e-01 6.266e-01 5.427e-02 Activity of water = 0.978 Ionic strength (mol/kgw) = 5.324e-04 Mass of water (kg) = 9.887e-01 - Total alkalinity (eq/kg) = 1.218e-09 + Total alkalinity (eq/kg) = 1.217e-09 Total CO2 (mol/kg) = 1.469e+00 Temperature (°C) = 150.00 Pressure (atm) = 290.70 @@ -12887,26 +12641,26 @@ H2O(g) 1.21 1.630e+01 0.321 5.723e-01 6.266e-01 5.427e-02 OH- 6.048e-09 5.842e-09 -8.218 -8.233 -0.015 -12.60 H2O 5.551e+01 9.780e-01 1.744 -0.010 0.000 19.32 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -75.370 -75.370 0.000 45.55 + CH4 0.000e+00 0.000e+00 -81.654 -81.654 0.000 45.55 C(4) 1.469e+00 CO2 1.118e+00 1.118e+00 0.049 0.049 0.000 42.92 (CO2)2 1.751e-01 1.751e-01 -0.757 -0.757 0.000 85.83 HCO3- 5.324e-04 5.146e-04 -3.274 -3.289 -0.015 19.80 CO3-2 6.467e-11 5.641e-11 -10.189 -10.249 -0.059 -18.50 -H(0) 1.481e-25 - H2 7.404e-26 7.405e-26 -25.131 -25.130 0.000 28.43 -O(0) 2.481e-14 - O2 1.241e-14 1.241e-14 -13.906 -13.906 0.000 34.70 +H(0) 3.976e-27 + H2 1.988e-27 1.988e-27 -26.702 -26.702 0.000 28.43 +O(0) 4.450e-13 + O2 2.225e-13 2.226e-13 -12.653 -12.653 0.000 34.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 291 atm) - CH4(g) -72.31 -75.37 -3.06 CH4 + CH4(g) -78.59 -81.65 -3.06 CH4 CO2(g) 2.28 0.05 -2.23 CO2 Pressure 274.4 atm, phi 0.689 - H2(g) -22.05 -25.13 -3.08 H2 + H2(g) -23.62 -26.70 -3.08 H2 H2O(g) 0.72 -0.01 -0.73 H2O Pressure 16.3 atm, phi 0.321 - O2(g) -10.74 -13.91 -3.17 O2 + O2(g) -9.49 -12.65 -3.17 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -12955,7 +12709,7 @@ H2O(g) 1.26 1.802e+01 0.295 6.266e-01 6.818e-01 5.518e-02 ----------------------------Description of solution---------------------------- pH = 3.272 Charge balance - pe = 7.400 Adjusted to redox equilibrium + pe = 8.260 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 405 Density (g/cm³) = 0.93978 Volume (L) = 1.12265 @@ -12963,7 +12717,7 @@ H2O(g) 1.26 1.802e+01 0.295 6.266e-01 6.818e-01 5.518e-02 Activity of water = 0.977 Ionic strength (mol/kgw) = 5.529e-04 Mass of water (kg) = 9.877e-01 - Total alkalinity (eq/kg) = 1.219e-09 + Total alkalinity (eq/kg) = 1.218e-09 Total CO2 (mol/kg) = 1.549e+00 Temperature (°C) = 150.00 Pressure (atm) = 321.10 @@ -12982,26 +12736,26 @@ H2O(g) 1.26 1.802e+01 0.295 6.266e-01 6.818e-01 5.518e-02 OH- 5.991e-09 5.783e-09 -8.223 -8.238 -0.015 -12.66 H2O 5.551e+01 9.769e-01 1.744 -0.010 0.000 19.28 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -74.754 -74.754 0.000 45.43 + CH4 0.000e+00 0.000e+00 -81.634 -81.634 0.000 45.43 C(4) 1.549e+00 CO2 1.167e+00 1.167e+00 0.067 0.067 0.000 42.75 (CO2)2 1.907e-01 1.907e-01 -0.720 -0.720 0.000 85.49 HCO3- 5.528e-04 5.340e-04 -3.257 -3.272 -0.015 20.08 CO3-2 6.681e-11 5.815e-11 -10.175 -10.235 -0.060 -17.89 -H(0) 2.054e-25 - H2 1.027e-25 1.027e-25 -24.988 -24.988 0.000 28.42 -O(0) 1.229e-14 - O2 6.145e-15 6.145e-15 -14.211 -14.211 0.000 34.58 +H(0) 3.916e-27 + H2 1.958e-27 1.958e-27 -26.708 -26.708 0.000 28.42 +O(0) 4.373e-13 + O2 2.186e-13 2.187e-13 -12.660 -12.660 0.000 34.58 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 321 atm) - CH4(g) -71.68 -74.75 -3.08 CH4 + CH4(g) -78.56 -81.63 -3.08 CH4 CO2(g) 2.31 0.07 -2.24 CO2 Pressure 303.1 atm, phi 0.675 - H2(g) -21.90 -24.99 -3.09 H2 + H2(g) -23.62 -26.71 -3.09 H2 H2O(g) 0.73 -0.01 -0.74 H2O Pressure 18.0 atm, phi 0.295 - O2(g) -11.03 -14.21 -3.18 O2 + O2(g) -9.48 -12.66 -3.18 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13050,7 +12804,7 @@ H2O(g) 1.30 1.992e+01 0.272 6.818e-01 7.373e-01 5.548e-02 ----------------------------Description of solution---------------------------- pH = 3.256 Charge balance - pe = 7.402 Adjusted to redox equilibrium + pe = 8.278 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 417 Density (g/cm³) = 0.94192 Volume (L) = 1.12269 @@ -13062,7 +12816,7 @@ H2O(g) 1.30 1.992e+01 0.272 6.818e-01 7.373e-01 5.548e-02 Total CO2 (mol/kg) = 1.630e+00 Temperature (°C) = 150.00 Pressure (atm) = 354.75 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 55 Total H = 1.095379e+02 @@ -13077,26 +12831,26 @@ H2O(g) 1.30 1.992e+01 0.272 6.818e-01 7.373e-01 5.548e-02 OH- 5.950e-09 5.741e-09 -8.225 -8.241 -0.016 -12.72 H2O 5.551e+01 9.758e-01 1.744 -0.011 0.000 19.25 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -74.637 -74.637 0.000 45.29 + CH4 0.000e+00 0.000e+00 -81.649 -81.649 0.000 45.29 C(4) 1.630e+00 CO2 1.215e+00 1.216e+00 0.085 0.085 0.000 42.56 (CO2)2 2.068e-01 2.068e-01 -0.684 -0.684 0.000 85.12 HCO3- 5.742e-04 5.543e-04 -3.241 -3.256 -0.015 20.39 CO3-2 6.921e-11 6.011e-11 -10.160 -10.221 -0.061 -17.24 -H(0) 2.137e-25 - H2 1.068e-25 1.069e-25 -24.971 -24.971 0.000 28.41 -O(0) 1.077e-14 - O2 5.387e-15 5.387e-15 -14.269 -14.269 0.000 34.46 +H(0) 3.774e-27 + H2 1.887e-27 1.887e-27 -26.724 -26.724 0.000 28.41 +O(0) 4.468e-13 + O2 2.234e-13 2.234e-13 -12.651 -12.651 0.000 34.46 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 355 atm) - CH4(g) -71.54 -74.64 -3.09 CH4 + CH4(g) -78.55 -81.65 -3.09 CH4 CO2(g) 2.35 0.08 -2.26 CO2 Pressure 334.8 atm, phi 0.662 - H2(g) -21.87 -24.97 -3.10 H2 + H2(g) -23.62 -26.72 -3.10 H2 H2O(g) 0.73 -0.01 -0.74 H2O Pressure 19.9 atm, phi 0.272 - O2(g) -11.08 -14.27 -3.19 O2 + O2(g) -9.46 -12.65 -3.19 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13145,7 +12899,7 @@ H2O(g) 1.34 2.204e+01 0.250 7.373e-01 7.924e-01 5.509e-02 ----------------------------Description of solution---------------------------- pH = 3.239 Charge balance - pe = 7.377 Adjusted to redox equilibrium + pe = 8.295 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 431 Density (g/cm³) = 0.94427 Volume (L) = 1.12256 @@ -13157,7 +12911,7 @@ H2O(g) 1.34 2.204e+01 0.250 7.373e-01 7.924e-01 5.509e-02 Total CO2 (mol/kg) = 1.712e+00 Temperature (°C) = 150.00 Pressure (atm) = 392.31 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 61 Total H = 1.094277e+02 @@ -13172,26 +12926,26 @@ H2O(g) 1.34 2.204e+01 0.250 7.373e-01 7.924e-01 5.509e-02 OH- 5.927e-09 5.716e-09 -8.227 -8.243 -0.016 -12.79 H2O 5.551e+01 9.747e-01 1.744 -0.011 0.000 19.21 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -74.309 -74.309 0.000 45.15 + CH4 0.000e+00 0.000e+00 -81.655 -81.655 0.000 45.15 C(4) 1.712e+00 CO2 1.264e+00 1.264e+00 0.102 0.102 0.000 42.36 (CO2)2 2.237e-01 2.237e-01 -0.650 -0.650 0.000 84.72 HCO3- 5.969e-04 5.760e-04 -3.224 -3.240 -0.016 20.71 CO3-2 7.193e-11 6.234e-11 -10.143 -10.205 -0.062 -16.53 -H(0) 2.505e-25 - H2 1.252e-25 1.253e-25 -24.902 -24.902 0.000 28.39 -O(0) 7.396e-15 - O2 3.698e-15 3.698e-15 -14.432 -14.432 0.000 34.32 +H(0) 3.651e-27 + H2 1.825e-27 1.826e-27 -26.739 -26.739 0.000 28.39 +O(0) 4.502e-13 + O2 2.251e-13 2.251e-13 -12.648 -12.648 0.000 34.32 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 392 atm) - CH4(g) -71.19 -74.31 -3.12 CH4 + CH4(g) -78.54 -81.65 -3.12 CH4 CO2(g) 2.38 0.10 -2.28 CO2 Pressure 370.3 atm, phi 0.650 - H2(g) -21.78 -24.90 -3.12 H2 + H2(g) -23.62 -26.74 -3.12 H2 H2O(g) 0.74 -0.01 -0.75 H2O Pressure 22.0 atm, phi 0.250 - O2(g) -11.22 -14.43 -3.21 O2 + O2(g) -9.44 -12.65 -3.21 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13240,7 +12994,7 @@ H2O(g) 1.39 2.439e+01 0.231 7.924e-01 8.463e-01 5.394e-02 ----------------------------Description of solution---------------------------- pH = 3.222 Charge balance - pe = 7.495 Adjusted to redox equilibrium + pe = 8.314 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 445 Density (g/cm³) = 0.94686 Volume (L) = 1.12226 @@ -13248,11 +13002,11 @@ H2O(g) 1.39 2.439e+01 0.231 7.924e-01 8.463e-01 5.394e-02 Activity of water = 0.974 Ionic strength (mol/kgw) = 6.213e-04 Mass of water (kg) = 9.847e-01 - Total alkalinity (eq/kg) = 1.223e-09 + Total alkalinity (eq/kg) = 1.222e-09 Total CO2 (mol/kg) = 1.797e+00 Temperature (°C) = 150.00 Pressure (atm) = 434.51 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 83 Total H = 1.093198e+02 @@ -13267,26 +13021,26 @@ H2O(g) 1.39 2.439e+01 0.231 7.924e-01 8.463e-01 5.394e-02 OH- 5.923e-09 5.708e-09 -8.227 -8.244 -0.016 -12.87 H2O 5.551e+01 9.735e-01 1.744 -0.012 0.000 19.17 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -75.118 -75.118 0.000 44.99 + CH4 0.000e+00 0.000e+00 -81.671 -81.671 0.000 44.99 C(4) 1.797e+00 CO2 1.313e+00 1.313e+00 0.118 0.118 0.000 42.14 (CO2)2 2.414e-01 2.415e-01 -0.617 -0.617 0.000 84.28 HCO3- 6.213e-04 5.991e-04 -3.207 -3.222 -0.016 21.07 CO3-2 7.503e-11 6.488e-11 -10.125 -10.188 -0.063 -15.75 -H(0) 1.523e-25 - H2 7.614e-26 7.616e-26 -25.118 -25.118 0.000 28.38 -O(0) 1.875e-14 - O2 9.373e-15 9.374e-15 -14.028 -14.028 0.000 34.18 +H(0) 3.502e-27 + H2 1.751e-27 1.751e-27 -26.757 -26.757 0.000 28.38 +O(0) 4.583e-13 + O2 2.292e-13 2.292e-13 -12.640 -12.640 0.000 34.18 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 435 atm) - CH4(g) -71.98 -75.12 -3.14 CH4 + CH4(g) -78.53 -81.67 -3.14 CH4 CO2(g) 2.42 0.12 -2.30 CO2 Pressure 410.1 atm, phi 0.640 - H2(g) -21.99 -25.12 -3.13 H2 + H2(g) -23.62 -26.76 -3.13 H2 H2O(g) 0.75 -0.01 -0.76 H2O Pressure 24.4 atm, phi 0.231 - O2(g) -10.80 -14.03 -3.22 O2 + O2(g) -9.41 -12.64 -3.22 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13335,7 +13089,7 @@ H2O(g) 1.43 2.700e+01 0.214 8.463e-01 8.983e-01 5.197e-02 ----------------------------Description of solution---------------------------- pH = 3.204 Charge balance - pe = 7.495 Adjusted to redox equilibrium + pe = 8.328 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 461 Density (g/cm³) = 0.94973 Volume (L) = 1.12180 @@ -13343,11 +13097,11 @@ H2O(g) 1.43 2.700e+01 0.214 8.463e-01 8.983e-01 5.197e-02 Activity of water = 0.972 Ionic strength (mol/kgw) = 6.477e-04 Mass of water (kg) = 9.838e-01 - Total alkalinity (eq/kg) = 1.224e-09 + Total alkalinity (eq/kg) = 1.223e-09 Total CO2 (mol/kg) = 1.884e+00 Temperature (°C) = 150.00 Pressure (atm) = 482.20 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 89 Total H = 1.092159e+02 @@ -13362,26 +13116,26 @@ H2O(g) 1.43 2.700e+01 0.214 8.463e-01 8.983e-01 5.197e-02 OH- 5.940e-09 5.721e-09 -8.226 -8.243 -0.016 -12.96 H2O 5.551e+01 9.724e-01 1.744 -0.012 0.000 19.12 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -74.984 -74.984 0.000 44.82 + CH4 0.000e+00 0.000e+00 -81.648 -81.648 0.000 44.82 C(4) 1.884e+00 CO2 1.363e+00 1.363e+00 0.135 0.135 0.000 41.90 (CO2)2 2.602e-01 2.602e-01 -0.585 -0.585 0.000 83.81 HCO3- 6.477e-04 6.243e-04 -3.189 -3.205 -0.016 21.46 CO3-2 7.860e-11 6.782e-11 -10.105 -10.169 -0.064 -14.91 -H(0) 1.589e-25 - H2 7.944e-26 7.945e-26 -25.100 -25.100 0.000 28.36 -O(0) 1.600e-14 - O2 8.002e-15 8.004e-15 -14.097 -14.097 0.000 34.02 +H(0) 3.429e-27 + H2 1.715e-27 1.715e-27 -26.766 -26.766 0.000 28.36 +O(0) 4.443e-13 + O2 2.222e-13 2.222e-13 -12.653 -12.653 0.000 34.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 482 atm) - CH4(g) -71.82 -74.98 -3.16 CH4 + CH4(g) -78.48 -81.65 -3.16 CH4 CO2(g) 2.46 0.13 -2.32 CO2 Pressure 455.2 atm, phi 0.633 - H2(g) -21.95 -25.10 -3.15 H2 + H2(g) -23.62 -26.77 -3.15 H2 H2O(g) 0.76 -0.01 -0.77 H2O Pressure 27.0 atm, phi 0.214 - O2(g) -10.85 -14.10 -3.24 O2 + O2(g) -9.41 -12.65 -3.24 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -13430,7 +13184,7 @@ H2O(g) 1.48 2.988e+01 0.199 8.983e-01 9.474e-01 4.911e-02 ----------------------------Description of solution---------------------------- pH = 3.185 Charge balance - pe = 7.542 Adjusted to redox equilibrium + pe = 8.349 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 478 Density (g/cm³) = 0.95293 Volume (L) = 1.12117 @@ -13438,11 +13192,11 @@ H2O(g) 1.48 2.988e+01 0.199 8.983e-01 9.474e-01 4.911e-02 Activity of water = 0.971 Ionic strength (mol/kgw) = 6.766e-04 Mass of water (kg) = 9.829e-01 - Total alkalinity (eq/kg) = 1.225e-09 + Total alkalinity (eq/kg) = 1.224e-09 Total CO2 (mol/kg) = 1.975e+00 Temperature (°C) = 150.00 Pressure (atm) = 536.30 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 96 Total H = 1.091177e+02 @@ -13457,39 +13211,32 @@ H2O(g) 1.48 2.988e+01 0.199 8.983e-01 9.474e-01 4.911e-02 OH- 5.982e-09 5.758e-09 -8.223 -8.240 -0.017 -13.06 H2O 5.551e+01 9.712e-01 1.744 -0.013 0.000 19.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -75.224 -75.224 0.000 44.63 + CH4 0.000e+00 0.000e+00 -81.681 -81.681 0.000 44.63 C(4) 1.975e+00 CO2 1.415e+00 1.415e+00 0.151 0.151 0.000 41.65 (CO2)2 2.801e-01 2.802e-01 -0.553 -0.553 0.000 83.29 HCO3- 6.766e-04 6.517e-04 -3.170 -3.186 -0.016 21.88 CO3-2 8.275e-11 7.122e-11 -10.082 -10.147 -0.065 -13.99 -H(0) 1.332e-25 - H2 6.660e-26 6.661e-26 -25.176 -25.176 0.000 28.34 -O(0) 2.096e-14 - O2 1.048e-14 1.048e-14 -13.980 -13.980 0.000 33.84 +H(0) 3.239e-27 + H2 1.620e-27 1.620e-27 -26.791 -26.791 0.000 28.34 +O(0) 4.584e-13 + O2 2.292e-13 2.292e-13 -12.640 -12.640 0.000 33.84 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 536 atm) - CH4(g) -72.03 -75.22 -3.19 CH4 + CH4(g) -78.49 -81.68 -3.19 CH4 CO2(g) 2.50 0.15 -2.35 CO2 Pressure 506.4 atm, phi 0.627 - H2(g) -22.01 -25.18 -3.17 H2 + H2(g) -23.62 -26.79 -3.17 H2 H2O(g) 0.77 -0.01 -0.79 H2O Pressure 29.9 atm, phi 0.199 - O2(g) -10.71 -13.98 -3.27 O2 + O2(g) -9.37 -12.64 -3.27 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 20. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 5. @@ -13532,7 +13279,7 @@ H2O(g) 1.52 3.305e+01 0.185 9.474e-01 9.927e-01 4.531e-02 ----------------------------Description of solution---------------------------- pH = 3.166 Charge balance - pe = 8.088 Adjusted to redox equilibrium + pe = 8.720 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 496 Density (g/cm³) = 0.95649 Volume (L) = 1.12036 @@ -13540,13 +13287,13 @@ H2O(g) 1.52 3.305e+01 0.185 9.474e-01 9.927e-01 4.531e-02 Activity of water = 0.970 Ionic strength (mol/kgw) = 7.082e-04 Mass of water (kg) = 9.821e-01 - Total alkalinity (eq/kg) = 1.226e-09 + Total alkalinity (eq/kg) = 1.225e-09 Total CO2 (mol/kg) = 2.071e+00 Temperature (°C) = 150.00 Pressure (atm) = 597.87 - Electrical balance (eq) = -1.204e-09 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 38 (139 overall) + Iterations = 40 (141 overall) Total H = 1.090271e+02 Total O = 5.858049e+01 @@ -13559,39 +13306,32 @@ H2O(g) 1.52 3.305e+01 0.185 9.474e-01 9.927e-01 4.531e-02 OH- 6.054e-09 5.824e-09 -8.218 -8.235 -0.017 -13.17 H2O 5.551e+01 9.699e-01 1.744 -0.013 0.000 19.01 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -79.450 -79.450 0.000 44.42 + CH4 0.000e+00 0.000e+00 -84.502 -84.502 0.000 44.42 C(4) 2.071e+00 CO2 1.467e+00 1.467e+00 0.166 0.167 0.000 41.36 (CO2)2 3.013e-01 3.014e-01 -0.521 -0.521 0.000 82.73 HCO3- 7.082e-04 6.817e-04 -3.150 -3.166 -0.017 22.34 CO3-2 8.758e-11 7.519e-11 -10.058 -10.124 -0.066 -12.98 -H(0) 1.122e-26 - H2 5.610e-27 5.611e-27 -26.251 -26.251 0.000 28.32 -O(0) 2.691e-12 - O2 1.345e-12 1.346e-12 -11.871 -11.871 0.000 33.65 +H(0) 6.125e-28 + H2 3.062e-28 3.063e-28 -27.514 -27.514 0.000 28.32 +O(0) 1.168e-11 + O2 5.839e-12 5.840e-12 -11.234 -11.234 0.000 33.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 598 atm) - CH4(g) -76.22 -79.45 -3.23 CH4 + CH4(g) -81.28 -84.50 -3.23 CH4 CO2(g) 2.55 0.17 -2.38 CO2 Pressure 564.8 atm, phi 0.625 - H2(g) -23.06 -26.25 -3.19 H2 + H2(g) -24.32 -27.51 -3.19 H2 H2O(g) 0.79 -0.01 -0.80 H2O Pressure 33.0 atm, phi 0.185 - O2(g) -8.58 -11.87 -3.29 O2 + O2(g) -7.94 -11.23 -3.29 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 21. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 5. @@ -13634,7 +13374,7 @@ H2O(g) 1.56 3.652e+01 0.174 9.927e-01 1.033e+00 4.054e-02 ----------------------------Description of solution---------------------------- pH = 3.145 Charge balance - pe = 8.426 Adjusted to redox equilibrium + pe = 8.740 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 516 Density (g/cm³) = 0.96046 Volume (L) = 1.11937 @@ -13642,13 +13382,13 @@ H2O(g) 1.56 3.652e+01 0.174 9.927e-01 1.033e+00 4.054e-02 Activity of water = 0.969 Ionic strength (mol/kgw) = 7.432e-04 Mass of water (kg) = 9.814e-01 - Total alkalinity (eq/kg) = 1.226e-09 + Total alkalinity (eq/kg) = 1.224e-09 Total CO2 (mol/kg) = 2.170e+00 Temperature (°C) = 150.00 Pressure (atm) = 668.12 - Electrical balance (eq) = -1.203e-09 + Electrical balance (eq) = -1.201e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 36 (137 overall) + Iterations = 31 (132 overall) Total H = 1.089460e+02 Total O = 5.873211e+01 @@ -13661,39 +13401,32 @@ H2O(g) 1.56 3.652e+01 0.174 9.927e-01 1.033e+00 4.054e-02 OH- 6.164e-09 5.926e-09 -8.210 -8.227 -0.017 -13.29 H2O 5.551e+01 9.686e-01 1.744 -0.014 0.000 18.94 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -82.004 -82.004 0.000 44.20 + CH4 0.000e+00 0.000e+00 -84.515 -84.515 0.000 44.20 C(4) 2.170e+00 CO2 1.521e+00 1.521e+00 0.182 0.182 0.000 41.06 (CO2)2 3.240e-01 3.240e-01 -0.489 -0.489 0.000 82.11 HCO3- 7.432e-04 7.149e-04 -3.129 -3.146 -0.017 22.84 CO3-2 9.326e-11 7.984e-11 -10.030 -10.098 -0.067 -11.89 -H(0) 2.464e-27 - H2 1.232e-27 1.232e-27 -26.909 -26.909 0.000 28.30 -O(0) 5.019e-11 - O2 2.509e-11 2.510e-11 -10.600 -10.600 0.000 33.44 +H(0) 5.807e-28 + H2 2.903e-28 2.904e-28 -27.537 -27.537 0.000 28.30 +O(0) 1.168e-11 + O2 5.842e-12 5.843e-12 -11.233 -11.233 0.000 33.44 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 668 atm) - CH4(g) -78.74 -82.00 -3.26 CH4 + CH4(g) -81.25 -84.51 -3.26 CH4 CO2(g) 2.60 0.18 -2.42 CO2 Pressure 631.6 atm, phi 0.626 - H2(g) -23.69 -26.91 -3.22 H2 + H2(g) -24.32 -27.54 -3.22 H2 H2O(g) 0.80 -0.01 -0.82 H2O Pressure 36.5 atm, phi 0.174 - O2(g) -7.28 -10.60 -3.32 O2 + O2(g) -7.91 -11.23 -3.32 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 22. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 5. @@ -13736,7 +13469,7 @@ H2O(g) 1.61 4.029e+01 0.164 1.033e+00 1.068e+00 3.480e-02 ----------------------------Description of solution---------------------------- pH = 3.123 Charge balance - pe = 8.447 Adjusted to redox equilibrium + pe = 8.761 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 538 Density (g/cm³) = 0.96488 Volume (L) = 1.11819 @@ -13744,13 +13477,13 @@ H2O(g) 1.61 4.029e+01 0.164 1.033e+00 1.068e+00 3.480e-02 Activity of water = 0.967 Ionic strength (mol/kgw) = 7.819e-04 Mass of water (kg) = 9.807e-01 - Total alkalinity (eq/kg) = 1.234e-09 + Total alkalinity (eq/kg) = 1.225e-09 Total CO2 (mol/kg) = 2.274e+00 Temperature (°C) = 150.00 Pressure (atm) = 748.42 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.201e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 30 (131 overall) + Iterations = 35 (136 overall) Total H = 1.088764e+02 Total O = 5.889912e+01 @@ -13763,39 +13496,32 @@ H2O(g) 1.61 4.029e+01 0.164 1.033e+00 1.068e+00 3.480e-02 OH- 6.322e-09 6.072e-09 -8.199 -8.217 -0.017 -13.43 H2O 5.551e+01 9.672e-01 1.744 -0.014 0.000 18.87 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -82.020 -82.020 0.000 43.96 + CH4 0.000e+00 0.000e+00 -84.531 -84.531 0.000 43.96 C(4) 2.274e+00 CO2 1.577e+00 1.577e+00 0.198 0.198 0.000 40.72 (CO2)2 3.482e-01 3.483e-01 -0.458 -0.458 0.000 81.45 HCO3- 7.819e-04 7.516e-04 -3.107 -3.124 -0.017 23.39 CO3-2 9.996e-11 8.534e-11 -10.000 -10.069 -0.069 -10.71 -H(0) 2.319e-27 - H2 1.160e-27 1.160e-27 -26.936 -26.936 0.000 28.28 -O(0) 5.021e-11 - O2 2.510e-11 2.511e-11 -10.600 -10.600 0.000 33.21 +H(0) 5.464e-28 + H2 2.732e-28 2.733e-28 -27.564 -27.563 0.000 28.28 +O(0) 1.170e-11 + O2 5.848e-12 5.849e-12 -11.233 -11.233 0.000 33.21 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 748 atm) - CH4(g) -78.71 -82.02 -3.31 CH4 + CH4(g) -81.23 -84.53 -3.31 CH4 CO2(g) 2.65 0.20 -2.45 CO2 Pressure 708.1 atm, phi 0.632 - H2(g) -23.69 -26.94 -3.24 H2 + H2(g) -24.32 -27.56 -3.24 H2 H2O(g) 0.82 -0.01 -0.84 H2O Pressure 40.3 atm, phi 0.164 - O2(g) -7.25 -10.60 -3.35 O2 + O2(g) -7.88 -11.23 -3.35 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 23. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 5. @@ -13838,7 +13564,7 @@ H2O(g) 1.65 4.437e+01 0.156 1.068e+00 1.096e+00 2.810e-02 ----------------------------Description of solution---------------------------- pH = 3.101 Charge balance - pe = 8.469 Adjusted to redox equilibrium + pe = 8.783 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 562 Density (g/cm³) = 0.96981 Volume (L) = 1.11681 @@ -13846,13 +13572,13 @@ H2O(g) 1.65 4.437e+01 0.156 1.068e+00 1.096e+00 2.810e-02 Activity of water = 0.966 Ionic strength (mol/kgw) = 8.249e-04 Mass of water (kg) = 9.802e-01 - Total alkalinity (eq/kg) = 1.235e-09 + Total alkalinity (eq/kg) = 1.227e-09 Total CO2 (mol/kg) = 2.384e+00 Temperature (°C) = 150.00 Pressure (atm) = 840.34 - Electrical balance (eq) = -1.210e-09 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 35 (136 overall) + Iterations = 32 (133 overall) Total H = 1.088202e+02 Total O = 5.908349e+01 @@ -13865,39 +13591,32 @@ H2O(g) 1.65 4.437e+01 0.156 1.068e+00 1.096e+00 2.810e-02 OH- 6.539e-09 6.276e-09 -8.184 -8.202 -0.018 -13.58 H2O 5.551e+01 9.658e-01 1.744 -0.015 0.000 18.79 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -82.040 -82.040 0.000 43.71 + CH4 0.000e+00 0.000e+00 -84.552 -84.552 0.000 43.71 C(4) 2.384e+00 CO2 1.635e+00 1.635e+00 0.213 0.214 0.000 40.37 (CO2)2 3.741e-01 3.742e-01 -0.427 -0.427 0.000 80.73 HCO3- 8.249e-04 7.923e-04 -3.084 -3.101 -0.017 23.97 CO3-2 1.079e-10 9.186e-11 -9.967 -10.037 -0.070 -9.44 -H(0) 2.165e-27 - H2 1.082e-27 1.083e-27 -26.966 -26.966 0.000 28.25 -O(0) 5.024e-11 - O2 2.512e-11 2.512e-11 -10.600 -10.600 0.000 32.97 +H(0) 5.098e-28 + H2 2.549e-28 2.550e-28 -27.594 -27.594 0.000 28.25 +O(0) 1.171e-11 + O2 5.855e-12 5.857e-12 -11.232 -11.232 0.000 32.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 840 atm) - CH4(g) -78.69 -82.04 -3.35 CH4 + CH4(g) -81.20 -84.55 -3.35 CH4 CO2(g) 2.71 0.21 -2.50 CO2 Pressure 796.0 atm, phi 0.644 - H2(g) -23.69 -26.97 -3.28 H2 + H2(g) -24.32 -27.59 -3.28 H2 H2O(g) 0.84 -0.02 -0.86 H2O Pressure 44.4 atm, phi 0.156 - O2(g) -7.21 -10.60 -3.39 O2 + O2(g) -7.85 -11.23 -3.39 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 24. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 5. @@ -13940,7 +13659,7 @@ H2O(g) 1.69 4.873e+01 0.150 1.096e+00 1.117e+00 2.047e-02 ----------------------------Description of solution---------------------------- pH = 3.076 Charge balance - pe = 8.491 Adjusted to redox equilibrium + pe = 8.805 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 589 Density (g/cm³) = 0.97529 Volume (L) = 1.11521 @@ -13948,13 +13667,13 @@ H2O(g) 1.69 4.873e+01 0.150 1.096e+00 1.117e+00 2.047e-02 Activity of water = 0.964 Ionic strength (mol/kgw) = 8.727e-04 Mass of water (kg) = 9.799e-01 - Total alkalinity (eq/kg) = 1.236e-09 + Total alkalinity (eq/kg) = 1.228e-09 Total CO2 (mol/kg) = 2.499e+00 Temperature (°C) = 150.00 Pressure (atm) = 945.69 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 32 (133 overall) + Iterations = 37 (138 overall) Total H = 1.087793e+02 Total O = 5.928720e+01 @@ -13967,39 +13686,32 @@ H2O(g) 1.69 4.873e+01 0.150 1.096e+00 1.117e+00 2.047e-02 OH- 6.834e-09 6.554e-09 -8.165 -8.183 -0.018 -13.75 H2O 5.551e+01 9.643e-01 1.744 -0.016 0.000 18.70 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -82.066 -82.065 0.000 43.43 + CH4 0.000e+00 0.000e+00 -84.577 -84.577 0.000 43.43 C(4) 2.499e+00 CO2 1.694e+00 1.695e+00 0.229 0.229 0.000 39.98 (CO2)2 4.019e-01 4.020e-01 -0.396 -0.396 0.000 79.97 HCO3- 8.727e-04 8.376e-04 -3.059 -3.077 -0.018 24.60 CO3-2 1.174e-10 9.965e-11 -9.930 -10.002 -0.071 -8.08 -H(0) 2.001e-27 - H2 1.001e-27 1.001e-27 -27.000 -27.000 0.000 28.22 -O(0) 5.026e-11 - O2 2.513e-11 2.514e-11 -10.600 -10.600 0.000 32.70 +H(0) 4.713e-28 + H2 2.357e-28 2.357e-28 -27.628 -27.628 0.000 28.22 +O(0) 1.172e-11 + O2 5.859e-12 5.860e-12 -11.232 -11.232 0.000 32.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 946 atm) - CH4(g) -78.66 -82.07 -3.41 CH4 + CH4(g) -81.17 -84.58 -3.41 CH4 CO2(g) 2.77 0.23 -2.54 CO2 Pressure 897.0 atm, phi 0.663 - H2(g) -23.69 -27.00 -3.31 H2 + H2(g) -24.32 -27.63 -3.31 H2 H2O(g) 0.86 -0.02 -0.88 H2O Pressure 48.7 atm, phi 0.150 - O2(g) -7.17 -10.60 -3.43 O2 + O2(g) -7.81 -11.23 -3.43 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 25. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 5. @@ -14042,7 +13754,7 @@ H2O(g) 1.73 5.335e+01 0.146 1.117e+00 1.129e+00 1.199e-02 ----------------------------Description of solution---------------------------- pH = 3.051 Charge balance - pe = 8.515 Adjusted to redox equilibrium + pe = 8.829 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 618 Density (g/cm³) = 0.98137 Volume (L) = 1.11340 @@ -14050,11 +13762,11 @@ H2O(g) 1.73 5.335e+01 0.146 1.117e+00 1.129e+00 1.199e-02 Activity of water = 0.963 Ionic strength (mol/kgw) = 9.259e-04 Mass of water (kg) = 9.797e-01 - Total alkalinity (eq/kg) = 1.237e-09 + Total alkalinity (eq/kg) = 1.228e-09 Total CO2 (mol/kg) = 2.621e+00 Temperature (°C) = 150.00 Pressure (atm) = 1066.57 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.203e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 38 (139 overall) Total H = 1.087553e+02 @@ -14069,39 +13781,32 @@ H2O(g) 1.73 5.335e+01 0.146 1.117e+00 1.129e+00 1.199e-02 OH- 7.232e-09 6.930e-09 -8.141 -8.159 -0.019 -13.95 H2O 5.551e+01 9.628e-01 1.744 -0.016 0.000 18.61 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -82.096 -82.096 0.000 43.14 + CH4 0.000e+00 0.000e+00 -84.607 -84.607 0.000 43.14 C(4) 2.621e+00 CO2 1.756e+00 1.756e+00 0.245 0.245 0.000 39.58 (CO2)2 4.318e-01 4.319e-01 -0.365 -0.365 0.000 79.16 HCO3- 9.259e-04 8.880e-04 -3.033 -3.052 -0.018 25.27 CO3-2 1.289e-10 1.090e-10 -9.890 -9.963 -0.073 -6.63 -H(0) 1.830e-27 - H2 9.149e-28 9.151e-28 -27.039 -27.039 0.000 28.19 -O(0) 5.028e-11 - O2 2.514e-11 2.514e-11 -10.600 -10.600 0.000 32.42 +H(0) 4.312e-28 + H2 2.156e-28 2.156e-28 -27.666 -27.666 0.000 28.19 +O(0) 1.171e-11 + O2 5.855e-12 5.856e-12 -11.232 -11.232 0.000 32.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 1067 atm) - CH4(g) -78.63 -82.10 -3.47 CH4 + CH4(g) -81.14 -84.61 -3.47 CH4 CO2(g) 2.84 0.24 -2.60 CO2 Pressure 1013.2 atm, phi 0.690 - H2(g) -23.68 -27.04 -3.35 H2 + H2(g) -24.31 -27.67 -3.35 H2 H2O(g) 0.89 -0.02 -0.91 H2O Pressure 53.4 atm, phi 0.146 - O2(g) -7.13 -10.60 -3.47 O2 + O2(g) -7.76 -11.23 -3.47 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 26. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 5. @@ -14144,7 +13849,7 @@ H2O(g) 1.76 5.818e+01 0.143 1.129e+00 1.131e+00 2.758e-03 ----------------------------Description of solution---------------------------- pH = 3.024 Charge balance - pe = 8.540 Adjusted to redox equilibrium + pe = 8.854 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 650 Density (g/cm³) = 0.98809 Volume (L) = 1.11136 @@ -14152,11 +13857,11 @@ H2O(g) 1.76 5.818e+01 0.143 1.129e+00 1.131e+00 2.758e-03 Activity of water = 0.961 Ionic strength (mol/kgw) = 9.853e-04 Mass of water (kg) = 9.796e-01 - Total alkalinity (eq/kg) = 1.238e-09 + Total alkalinity (eq/kg) = 1.229e-09 Total CO2 (mol/kg) = 2.749e+00 Temperature (°C) = 150.00 Pressure (atm) = 1205.43 - Electrical balance (eq) = -1.212e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 42 (143 overall) Total H = 1.087498e+02 @@ -14171,39 +13876,32 @@ H2O(g) 1.76 5.818e+01 0.143 1.129e+00 1.131e+00 2.758e-03 OH- 7.769e-09 7.438e-09 -8.110 -8.129 -0.019 -14.16 H2O 5.551e+01 9.611e-01 1.744 -0.017 0.000 18.50 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -82.132 -82.132 0.000 42.84 + CH4 0.000e+00 0.000e+00 -84.643 -84.643 0.000 42.84 C(4) 2.749e+00 CO2 1.820e+00 1.820e+00 0.260 0.260 0.000 39.15 (CO2)2 4.638e-01 4.639e-01 -0.334 -0.334 0.000 78.30 HCO3- 9.853e-04 9.441e-04 -3.006 -3.025 -0.019 25.98 CO3-2 1.427e-10 1.203e-10 -9.845 -9.920 -0.074 -5.10 -H(0) 1.652e-27 - H2 8.261e-28 8.263e-28 -27.083 -27.083 0.000 28.16 -O(0) 5.027e-11 - O2 2.514e-11 2.514e-11 -10.600 -10.600 0.000 32.11 +H(0) 3.892e-28 + H2 1.946e-28 1.946e-28 -27.711 -27.711 0.000 28.16 +O(0) 1.172e-11 + O2 5.859e-12 5.860e-12 -11.232 -11.232 0.000 32.11 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 1205 atm) - CH4(g) -78.59 -82.13 -3.54 CH4 + CH4(g) -81.10 -84.64 -3.54 CH4 CO2(g) 2.92 0.26 -2.66 CO2 Pressure 1147.2 atm, phi 0.729 - H2(g) -23.68 -27.08 -3.40 H2 + H2(g) -24.31 -27.71 -3.40 H2 H2O(g) 0.92 -0.02 -0.94 H2O Pressure 58.2 atm, phi 0.143 - O2(g) -7.08 -10.60 -3.52 O2 + O2(g) -7.71 -11.23 -3.52 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. Reaction step 27. -WARNING: Numerical method failed, switching to numerical derivatives. -WARNING: Maximum iterations exceeded, 100 - -WARNING: Numerical method failed with this set of convergence parameters. - -WARNING: Trying smaller step size, pe step size 10, 5 ... - Using solution 1. Using gas phase 1. Using temperature 5. @@ -14246,7 +13944,7 @@ H2O(g) 1.80 6.316e+01 0.143 1.131e+00 1.124e+00 -7.074e-03 ----------------------------Description of solution---------------------------- pH = 2.996 Charge balance - pe = 8.565 Adjusted to redox equilibrium + pe = 8.879 Adjusted to redox equilibrium Specific Conductance (µS/cm, 150°C) = 685 Density (g/cm³) = 0.99549 Volume (L) = 1.10912 @@ -14254,13 +13952,13 @@ H2O(g) 1.80 6.316e+01 0.143 1.131e+00 1.124e+00 -7.074e-03 Activity of water = 0.959 Ionic strength (mol/kgw) = 1.052e-03 Mass of water (kg) = 9.797e-01 - Total alkalinity (eq/kg) = 1.238e-09 + Total alkalinity (eq/kg) = 1.229e-09 Total CO2 (mol/kg) = 2.884e+00 Temperature (°C) = 150.00 Pressure (atm) = 1365.16 - Electrical balance (eq) = -1.213e-09 + Electrical balance (eq) = -1.204e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 49 (150 overall) + Iterations = 50 (151 overall) Total H = 1.087639e+02 Total O = 6.003374e+01 @@ -14273,26 +13971,26 @@ H2O(g) 1.80 6.316e+01 0.143 1.131e+00 1.124e+00 -7.074e-03 OH- 8.498e-09 8.128e-09 -8.071 -8.090 -0.019 -14.39 H2O 5.551e+01 9.594e-01 1.744 -0.018 0.000 18.38 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -82.175 -82.175 0.000 42.52 + CH4 0.000e+00 0.000e+00 -84.686 -84.686 0.000 42.52 C(4) 2.884e+00 CO2 1.887e+00 1.887e+00 0.276 0.276 0.000 38.70 (CO2)2 4.983e-01 4.984e-01 -0.302 -0.302 0.000 77.40 HCO3- 1.052e-03 1.007e-03 -2.978 -2.997 -0.019 26.72 CO3-2 1.597e-10 1.342e-10 -9.797 -9.872 -0.076 -3.49 -H(0) 1.470e-27 - H2 7.349e-28 7.351e-28 -27.134 -27.134 0.000 28.12 -O(0) 5.027e-11 - O2 2.513e-11 2.514e-11 -10.600 -10.600 0.000 31.79 +H(0) 3.462e-28 + H2 1.731e-28 1.731e-28 -27.762 -27.762 0.000 28.12 +O(0) 1.172e-11 + O2 5.858e-12 5.860e-12 -11.232 -11.232 0.000 31.79 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(423 K, 1365 atm) - CH4(g) -78.55 -82.17 -3.62 CH4 + CH4(g) -81.07 -84.69 -3.62 CH4 CO2(g) 3.01 0.28 -2.73 CO2 Pressure 1302.0 atm, phi 0.783 - H2(g) -23.67 -27.13 -3.46 H2 + H2(g) -24.30 -27.76 -3.46 H2 H2O(g) 0.95 -0.02 -0.97 H2O Pressure 63.2 atm, phi 0.143 - O2(g) -7.02 -10.60 -3.58 O2 + O2(g) -7.65 -11.23 -3.58 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex3.out b/phreeqc3-examples/ex3.out index ff959210..c922c214 100644 --- a/phreeqc3-examples/ex3.out +++ b/phreeqc3-examples/ex3.out @@ -78,7 +78,7 @@ Initial solution 1. Pure water H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -86,7 +86,7 @@ O(0) 0.000e+00 H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -148,19 +148,19 @@ C(-4) 1.394e-25 C(4) 3.576e-03 HCO3- 3.212e-03 2.987e-03 -2.493 -2.525 -0.032 24.62 CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43 - CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 122.67 + CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 9.70 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 CO3-2 3.697e-06 2.765e-06 -5.432 -5.558 -0.126 -3.79 (CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87 Ca 1.623e-03 Ca+2 1.602e-03 1.198e-03 -2.795 -2.922 -0.126 -18.02 - CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 122.67 + CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 9.70 CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 CaOH+ 4.227e-09 3.923e-09 -8.374 -8.406 -0.032 (0) H(0) 5.084e-15 H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.192 -63.191 0.000 30.40 + O2 0.000e+00 0.000e+00 -63.174 -63.174 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -172,7 +172,7 @@ O(0) 0.000e+00 CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000 H2(g) -11.49 -14.59 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -60.30 -63.19 -2.89 O2 + O2(g) -60.28 -63.17 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -230,112 +230,114 @@ Initial solution 2. Seawater pH = 8.220 pe = 8.451 - Specific Conductance (µS/cm, 25°C) = 52856 - Density (g/cm³) = 1.02328 - Volume (L) = 1.01278 - Viscosity (mPa s) = 0.96030 + Specific Conductance (µS/cm, 25°C) = 52942 + Density (g/cm³) = 1.02326 + Volume (L) = 1.01279 + Viscosity (mPa s) = 0.95735 Activity of water = 0.981 - Ionic strength (mol/kgw) = 6.704e-01 + Ionic strength (mol/kgw) = 6.736e-01 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.238e-03 - Total CO2 (mol/kg) = 2.238e-03 + Total carbon (mol/kg) = 2.241e-03 + Total CO2 (mol/kg) = 2.241e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 7.967e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 8 Total H = 1.110148e+02 - Total O = 5.563026e+01 + Total O = 5.563027e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 - H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 - H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 -C(4) 2.238e-03 - HCO3- 1.541e-03 1.041e-03 -2.812 -2.982 -0.170 25.99 - MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 - NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 - MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 - CO3-2 3.889e-05 8.104e-06 -4.410 -5.091 -0.681 -0.52 - CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 - CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 - CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43 - KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03 - (CO2)2 3.254e-12 3.798e-12 -11.488 -11.420 0.067 68.87 + OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 + H+ 7.983e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 + H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 +C(4) 2.241e-03 + HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99 + MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82 + NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73 + MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09 + CO3-2 3.913e-05 8.142e-06 -4.407 -5.089 -0.682 -0.51 + CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60 + CaHCO3+ 1.442e-05 9.981e-06 -4.841 -5.001 -0.160 9.96 + CO2 1.305e-05 1.445e-05 -4.884 -4.840 0.044 34.43 + KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03 + (CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87 Ca 1.066e-02 - Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70 - CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 - CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 - CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 - CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0) - CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) + Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70 + CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22 + CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60 + CaHCO3+ 1.442e-05 9.981e-06 -4.841 -5.001 -0.160 9.96 + CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0) + CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0) Cl 5.657e-01 - Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 - HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) -H(0) 5.521e-37 - H2 2.760e-37 3.221e-37 -36.559 -36.492 0.067 28.61 + Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79 + HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0) +H(0) 5.517e-37 + H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61 K 1.058e-02 - K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 - KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 - KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03 + K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66 + KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14 + KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03 Mg 5.507e-02 - Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 - MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 - MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 - Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 - MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 - MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) + Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41 + MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40 + MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82 + Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71 + MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09 + MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0) Na 4.854e-01 - Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 - NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 - NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 -O(0) 6.622e-20 - O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40 + Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50 + NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71 + NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73 + Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96 +O(0) 6.888e-20 + O2 3.444e-20 4.022e-20 -19.463 -19.396 0.067 30.40 S(6) 2.926e-02 - NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 - SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42 - MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 - CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 - KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 - Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 - HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 - CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) + SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12 + NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71 + MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40 + CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22 + KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14 + Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71 + Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96 + HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96 + CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0) Si 7.382e-05 - H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 - H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 - H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) + H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08 + H3SiO4- 3.208e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 + H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.09 -5.37 -4.28 CaSO4 - Aragonite 0.64 -7.69 -8.34 CaCO3 - Arcanite -5.26 -7.14 -1.88 K2SO4 - Calcite 0.79 -7.69 -8.48 CaCO3 + Anhydrite -0.94 -5.25 -4.31 CaSO4 + Aragonite 0.64 -7.70 -8.34 CaCO3 + Arcanite -5.15 -7.03 -1.88 K2SO4 + Calcite 0.78 -7.70 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 - Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 + Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4 CO2(g) -3.37 -4.84 -1.47 CO2 - Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2 - Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O - Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O + Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2 + Epsomite -2.82 -4.56 -1.74 MgSO4:7H2O + Gypsum -0.72 -5.27 -4.55 CaSO4:2H2O H2(g) -33.39 -36.49 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O - Halite -2.49 -0.92 1.57 NaCl - Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O - Kieserite -3.45 -4.62 -1.16 MgSO4:H2O - Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O - O2(g) -16.52 -19.41 -2.89 O2 + Halite -2.48 -0.91 1.57 NaCl + Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O + Kieserite -3.35 -4.51 -1.16 MgSO4:H2O + Mirabilite -2.96 -3.67 -0.71 Na2SO4:10H2O + O2(g) -16.50 -19.40 -2.89 O2 Quartz -0.09 -4.07 -3.98 SiO2 - Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O - SiO2(a) -1.36 -4.07 -2.71 SiO2 + Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O + SiO2(a) -1.35 -4.07 -2.71 SiO2 Sylvite -3.54 -2.64 0.90 KCl - Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 - Thenardite -3.41 -3.71 -0.30 Na2SO4 + Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2 + Thenardite -4.23 -3.58 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -388,21 +390,21 @@ Mixture 1. ----------------------------Description of solution---------------------------- - pH = 7.327 Charge balance - pe = 10.559 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18310 - Density (g/cm³) = 1.00526 - Volume (L) = 1.00578 - Viscosity (mPa s) = 0.91375 + pH = 7.325 Charge balance + pe = 10.568 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18307 + Density (g/cm³) = 1.00525 + Volume (L) = 1.00579 + Viscosity (mPa s) = 0.91318 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.068e-01 + Ionic strength (mol/kgw) = 2.079e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.994e-03 Total CO2 (mol/kg) = 3.175e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 - Iterations = 16 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 + Iterations = 14 Total H = 1.110131e+02 Total O = 5.554957e+01 @@ -411,101 +413,103 @@ Mixture 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.031e-07 2.134e-07 -6.518 -6.671 -0.152 -3.48 - H+ 5.921e-08 4.715e-08 -7.228 -7.327 -0.099 0.00 + OH- 3.025e-07 2.129e-07 -6.519 -6.672 -0.153 -3.48 + H+ 5.938e-08 4.727e-08 -7.226 -7.325 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.396 -122.375 0.021 35.46 + CH4 0.000e+00 0.000e+00 -122.455 -122.434 0.021 35.46 C(4) 3.175e-03 - HCO3- 2.615e-03 1.945e-03 -2.583 -2.711 -0.128 25.15 - CO2 2.010e-04 2.074e-04 -3.697 -3.683 0.014 34.43 - NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73 - MgHCO3+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72 - CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 122.85 - MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09 - CO3-2 6.313e-06 1.935e-06 -5.200 -5.713 -0.514 -2.19 - CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60 - KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 0.002 41.03 - (CO2)2 7.531e-10 7.898e-10 -9.123 -9.102 0.021 68.87 + HCO3- 2.616e-03 1.946e-03 -2.582 -2.711 -0.129 25.15 + CO2 2.016e-04 2.080e-04 -3.696 -3.682 0.014 34.43 + NaHCO3 1.650e-04 1.816e-04 -3.782 -3.741 0.042 31.73 + MgHCO3+ 1.585e-04 1.134e-04 -3.800 -3.945 -0.145 5.72 + CaHCO3+ 1.287e-05 9.706e-06 -4.890 -5.013 -0.122 9.88 + MgCO3 8.746e-06 9.174e-06 -5.058 -5.037 0.021 -17.09 + CO3-2 6.309e-06 1.931e-06 -5.200 -5.714 -0.514 -2.18 + CaCO3 3.998e-06 4.194e-06 -5.398 -5.377 0.021 -14.60 + KHCO3 1.909e-06 1.918e-06 -5.719 -5.717 0.002 41.03 + (CO2)2 7.573e-10 7.945e-10 -9.121 -9.100 0.021 68.87 Ca 4.334e-03 - Ca+2 4.054e-03 1.291e-03 -2.392 -2.889 -0.497 -17.20 - CaSO4 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50 - CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 122.85 - CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60 - CaOH+ 6.063e-09 4.517e-09 -8.217 -8.345 -0.128 (0) - CaHSO4+ 1.151e-10 8.576e-11 -9.939 -10.067 -0.128 (0) + Ca+2 4.066e-03 1.293e-03 -2.391 -2.888 -0.498 -17.20 + CaSO4 2.509e-04 2.563e-04 -3.600 -3.591 0.009 7.22 + CaHCO3+ 1.287e-05 9.706e-06 -4.890 -5.013 -0.122 9.88 + CaCO3 3.998e-06 4.194e-06 -5.398 -5.377 0.021 -14.60 + CaOH+ 6.059e-09 4.513e-09 -8.218 -8.346 -0.128 (0) + CaHSO4+ 1.363e-10 1.015e-10 -9.865 -9.993 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46 - HCl 1.605e-09 1.965e-09 -8.795 -8.707 0.088 (0) -H(0) 2.283e-39 - H2 1.142e-39 1.197e-39 -38.942 -38.922 0.021 28.61 + Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 + HCl 1.607e-09 1.970e-09 -8.794 -8.706 0.088 (0) +H(0) 2.205e-39 + H2 1.103e-39 1.157e-39 -38.958 -38.937 0.021 28.61 K 3.173e-03 - K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 - KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03 - KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 0.002 41.03 + K+ 3.113e-03 2.207e-03 -2.507 -2.656 -0.149 9.35 + KSO4- 5.857e-05 4.771e-05 -4.232 -4.321 -0.089 28.76 + KHCO3 1.909e-06 1.918e-06 -5.719 -5.717 0.002 41.03 Mg 1.652e-02 - Mg+2 1.488e-02 5.065e-03 -1.827 -2.295 -0.468 -20.91 - MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92 - MgHCO3+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72 - Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64 - MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09 - MgOH+ 5.085e-07 3.878e-07 -6.294 -6.411 -0.118 (0) + Mg+2 1.464e-02 4.980e-03 -1.834 -2.303 -0.468 -20.91 + MgSO4 1.684e-03 1.853e-03 -2.774 -2.732 0.042 -0.40 + MgHCO3+ 1.585e-04 1.134e-04 -3.800 -3.945 -0.145 5.72 + Mg(SO4)2-2 2.413e-05 8.674e-06 -4.617 -5.062 -0.444 45.19 + MgCO3 8.746e-06 9.174e-06 -5.058 -5.037 0.021 -17.09 + MgOH+ 4.988e-07 3.802e-07 -6.302 -6.420 -0.118 (0) Na 1.456e-01 - Na+ 1.427e-01 1.065e-01 -0.846 -0.973 -0.127 -0.92 - NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 - NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73 -O(0) 5.481e-15 - O2 2.740e-15 2.874e-15 -14.562 -14.541 0.021 30.40 + Na+ 1.437e-01 1.072e-01 -0.843 -0.970 -0.127 -0.92 + NaSO4- 1.806e-03 1.338e-03 -2.743 -2.874 -0.130 19.24 + NaHCO3 1.650e-04 1.816e-04 -3.782 -3.741 0.042 31.73 + Na2SO4 6.700e-08 6.990e-08 -7.174 -7.156 0.018 47.96 +O(0) 6.112e-15 + O2 3.056e-15 3.206e-15 -14.515 -14.494 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -119.520 -119.672 -0.152 21.00 - H2S 0.000e+00 0.000e+00 -120.078 -120.057 0.021 36.27 - S-2 0.000e+00 0.000e+00 -124.733 -125.264 -0.531 (0) - (H2S)2 0.000e+00 0.000e+00 -241.413 -241.393 0.021 30.09 + HS- 0.000e+00 0.000e+00 -119.507 -119.660 -0.153 21.00 + H2S 0.000e+00 0.000e+00 -120.064 -120.044 0.021 36.27 + S-2 0.000e+00 0.000e+00 -124.720 -125.252 -0.532 (0) + (H2S)2 0.000e+00 0.000e+00 -241.386 -241.365 0.021 30.09 S(6) 8.777e-03 - SO4-2 4.174e-03 1.206e-03 -2.379 -2.919 -0.539 28.42 - NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72 - MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92 - CaSO4 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50 - KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03 - Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64 - HSO4- 7.416e-09 5.526e-09 -8.130 -8.258 -0.128 40.66 - CaHSO4+ 1.151e-10 8.576e-11 -9.939 -10.067 -0.128 (0) + SO4-2 4.930e-03 1.421e-03 -2.307 -2.847 -0.540 15.57 + NaSO4- 1.806e-03 1.338e-03 -2.743 -2.874 -0.130 19.24 + MgSO4 1.684e-03 1.853e-03 -2.774 -2.732 0.042 -0.40 + CaSO4 2.509e-04 2.563e-04 -3.600 -3.591 0.009 7.22 + KSO4- 5.857e-05 4.771e-05 -4.232 -4.321 -0.089 28.76 + Mg(SO4)2-2 2.413e-05 8.674e-06 -4.617 -5.062 -0.444 45.19 + Na2SO4 6.700e-08 6.990e-08 -7.174 -7.156 0.018 47.96 + HSO4- 8.768e-09 6.531e-09 -8.057 -8.185 -0.128 40.66 + CaHSO4+ 1.363e-10 1.015e-10 -9.865 -9.993 -0.128 (0) Si 2.215e-05 - H4SiO4 2.205e-05 2.312e-05 -4.657 -4.636 0.021 52.08 - H3SiO4- 1.010e-07 7.231e-08 -6.996 -7.141 -0.145 28.37 - H2SiO4-2 3.404e-13 1.043e-13 -12.468 -12.982 -0.514 (0) + H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08 + H3SiO4- 1.008e-07 7.214e-08 -6.996 -7.142 -0.145 28.37 + H2SiO4-2 3.393e-13 1.038e-13 -12.469 -12.984 -0.514 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.53 -5.81 -4.28 CaSO4 + Anhydrite -1.42 -5.74 -4.31 CaSO4 Aragonite -0.27 -8.60 -8.34 CaCO3 - Arcanite -6.35 -8.23 -1.88 K2SO4 + Arcanite -6.28 -8.16 -1.88 K2SO4 Calcite -0.12 -8.60 -8.48 CaCO3 - CH4(g) -119.57 -122.37 -2.80 CH4 + CH4(g) -119.63 -122.43 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -4.40 27.80 32.20 Mg3Si2O5(OH)4 + Chrysotile -4.43 27.77 32.20 Mg3Si2O5(OH)4 CO2(g) -2.21 -3.68 -1.47 CO2 - Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2 - Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O - Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O - H2(g) -35.82 -38.92 -3.10 H2 + Dolomite 0.46 -16.62 -17.08 CaMg(CO3)2 + Epsomite -3.43 -5.17 -1.74 MgSO4:7H2O + Gypsum -1.19 -5.74 -4.55 CaSO4:2H2O + H2(g) -35.84 -38.94 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -119.06 -127.00 -7.94 H2S + H2S(g) -119.05 -126.99 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O - Kieserite -4.06 -5.22 -1.16 MgSO4:H2O - Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O - O2(g) -11.65 -14.54 -2.89 O2 + Hexahydrite -3.60 -5.17 -1.57 MgSO4:6H2O + Kieserite -3.99 -5.15 -1.16 MgSO4:H2O + Mirabilite -4.11 -4.81 -0.71 Na2SO4:10H2O + O2(g) -11.60 -14.49 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.97 10.79 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.87 10.79 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -89.17 -84.29 4.88 S + Sulfur -89.14 -84.26 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2 - Thenardite -4.56 -4.86 -0.30 Na2SO4 + Talc -2.89 18.51 21.40 Mg3Si4O10(OH)2 + Thenardite -5.44 -4.79 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -544,142 +548,144 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.541e-02 -Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.786e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.985e+00 -1.521e-02 +Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.684e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.016e-03 3.016e-03 - Ca 1.196e-02 1.196e-02 + C 3.020e-03 3.020e-03 + Ca 1.186e-02 1.186e-02 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 - Mg 8.734e-03 8.734e-03 + Mg 8.836e-03 8.836e-03 Na 1.456e-01 1.456e-01 S 8.777e-03 8.777e-03 Si 2.215e-05 2.215e-05 ----------------------------Description of solution---------------------------- - pH = 7.047 Charge balance - pe = 10.928 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18478 + pH = 7.050 Charge balance + pe = 10.837 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18488 Density (g/cm³) = 1.00533 Volume (L) = 1.00583 - Viscosity (mPa s) = 0.91253 + Viscosity (mPa s) = 0.91208 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.071e-01 + Ionic strength (mol/kgw) = 2.086e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.677e-03 - Total CO2 (mol/kg) = 3.016e-03 + Total alkalinity (eq/kg) = 2.682e-03 + Total CO2 (mol/kg) = 3.020e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 5 Total H = 1.110131e+02 - Total O = 5.554910e+01 + Total O = 5.554911e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.593e-07 1.121e-07 -6.798 -6.950 -0.152 -3.48 - H+ 1.127e-07 8.972e-08 -6.948 -7.047 -0.099 0.00 + OH- 1.605e-07 1.129e-07 -6.795 -6.947 -0.153 -3.48 + H+ 1.120e-07 8.914e-08 -6.951 -7.050 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -122.866 -122.845 0.021 35.46 -C(4) 3.016e-03 - HCO3- 2.394e-03 1.781e-03 -2.621 -2.749 -0.128 25.15 - CO2 3.502e-04 3.614e-04 -3.456 -3.442 0.014 34.43 - NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73 - MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72 - CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 122.85 - CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 - CO3-2 3.038e-06 9.308e-07 -5.517 -6.031 -0.514 -2.19 - MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 - KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03 - (CO2)2 2.285e-09 2.397e-09 -8.641 -8.620 0.021 68.87 -Ca 1.196e-02 - Ca+2 1.118e-02 3.558e-03 -1.952 -2.449 -0.497 -17.20 - CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50 - CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 122.85 - CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 - CaOH+ 8.781e-09 6.542e-09 -8.056 -8.184 -0.128 (0) - CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0) + CH4 0.000e+00 0.000e+00 -122.163 -122.142 0.021 35.46 +C(4) 3.020e-03 + HCO3- 2.398e-03 1.783e-03 -2.620 -2.749 -0.129 25.15 + CO2 3.483e-04 3.595e-04 -3.458 -3.444 0.014 34.43 + NaHCO3 1.511e-04 1.663e-04 -3.821 -3.779 0.042 31.73 + MgHCO3+ 7.738e-05 5.534e-05 -4.111 -4.257 -0.146 5.72 + CaHCO3+ 3.220e-05 2.428e-05 -4.492 -4.615 -0.123 9.88 + CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 + CO3-2 3.069e-06 9.382e-07 -5.513 -6.028 -0.515 -2.18 + MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 + KHCO3 1.748e-06 1.756e-06 -5.758 -5.756 0.002 41.03 + (CO2)2 2.261e-09 2.372e-09 -8.646 -8.625 0.021 68.87 +Ca 1.186e-02 + Ca+2 1.111e-02 3.530e-03 -1.954 -2.452 -0.498 -17.20 + CaSO4 7.150e-04 7.304e-04 -3.146 -3.136 0.009 7.22 + CaHCO3+ 3.220e-05 2.428e-05 -4.492 -4.615 -0.123 9.88 + CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60 + CaOH+ 8.772e-09 6.533e-09 -8.057 -8.185 -0.128 (0) + CaHSO4+ 7.326e-10 5.456e-10 -9.135 -9.263 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 - HCl 3.053e-09 3.740e-09 -8.515 -8.427 0.088 (0) -H(0) 1.516e-39 - H2 7.579e-40 7.949e-40 -39.120 -39.100 0.021 28.61 + Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47 + HCl 3.026e-09 3.713e-09 -8.519 -8.430 0.089 (0) +H(0) 2.275e-39 + H2 1.137e-39 1.193e-39 -38.944 -38.923 0.021 28.61 K 3.173e-03 - K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35 - KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03 - KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03 -Mg 8.734e-03 - Mg+2 7.855e-03 2.674e-03 -2.105 -2.573 -0.468 -20.91 - MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92 - MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72 - Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65 - MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 - MgOH+ 1.410e-07 1.076e-07 -6.851 -6.968 -0.118 (0) + K+ 3.111e-03 2.204e-03 -2.507 -2.657 -0.150 9.35 + KSO4- 6.108e-05 4.975e-05 -4.214 -4.303 -0.089 28.78 + KHCO3 1.748e-06 1.756e-06 -5.758 -5.756 0.002 41.03 +Mg 8.836e-03 + Mg+2 7.806e-03 2.652e-03 -2.108 -2.576 -0.469 -20.91 + MgSO4 9.360e-04 1.030e-03 -3.029 -2.987 0.042 -0.40 + MgHCO3+ 7.738e-05 5.534e-05 -4.111 -4.257 -0.146 5.72 + Mg(SO4)2-2 1.402e-05 5.035e-06 -4.853 -5.298 -0.445 45.20 + MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09 + MgOH+ 1.409e-07 1.074e-07 -6.851 -6.969 -0.118 (0) Na 1.456e-01 - Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 - NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71 - NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73 -O(0) 1.243e-14 - O2 6.216e-15 6.519e-15 -14.207 -14.186 0.021 30.40 + Na+ 1.436e-01 1.071e-01 -0.843 -0.970 -0.127 -0.92 + NaSO4- 1.884e-03 1.396e-03 -2.725 -2.855 -0.130 19.24 + NaHCO3 1.511e-04 1.663e-04 -3.821 -3.779 0.042 31.73 + Na2SO4 6.984e-08 7.287e-08 -7.156 -7.137 0.018 47.96 +O(0) 5.741e-15 + O2 2.870e-15 3.012e-15 -14.542 -14.521 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -119.940 -120.092 -0.152 21.00 - H2S 0.000e+00 0.000e+00 -120.218 -120.198 0.021 36.27 - S-2 0.000e+00 0.000e+00 -125.432 -125.963 -0.531 (0) - (H2S)2 0.000e+00 0.000e+00 -241.694 -241.674 0.021 30.09 + HS- 0.000e+00 0.000e+00 -119.159 -119.311 -0.153 21.00 + H2S 0.000e+00 0.000e+00 -119.440 -119.420 0.021 36.27 + S-2 0.000e+00 0.000e+00 -124.647 -125.179 -0.532 (0) + (H2S)2 0.000e+00 0.000e+00 -240.138 -240.117 0.021 30.09 S(6) 8.777e-03 - SO4-2 4.293e-03 1.239e-03 -2.367 -2.907 -0.540 28.43 - NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71 - MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92 - CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50 - KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03 - Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65 - HSO4- 1.451e-08 1.081e-08 -7.838 -7.966 -0.128 40.66 - CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0) + SO4-2 5.153e-03 1.484e-03 -2.288 -2.829 -0.541 15.57 + NaSO4- 1.884e-03 1.396e-03 -2.725 -2.855 -0.130 19.24 + MgSO4 9.360e-04 1.030e-03 -3.029 -2.987 0.042 -0.40 + CaSO4 7.150e-04 7.304e-04 -3.146 -3.136 0.009 7.22 + KSO4- 6.108e-05 4.975e-05 -4.214 -4.303 -0.089 28.78 + Mg(SO4)2-2 1.402e-05 5.035e-06 -4.853 -5.298 -0.445 45.20 + Na2SO4 6.984e-08 7.287e-08 -7.156 -7.137 0.018 47.96 + HSO4- 1.726e-08 1.286e-08 -7.763 -7.891 -0.128 40.66 + CaHSO4+ 7.326e-10 5.456e-10 -9.135 -9.263 -0.128 (0) Si 2.215e-05 - H4SiO4 2.209e-05 2.317e-05 -4.656 -4.635 0.021 52.08 - H3SiO4- 5.321e-08 3.808e-08 -7.274 -7.419 -0.145 28.37 - H2SiO4-2 9.424e-14 2.887e-14 -13.026 -13.540 -0.514 (0) + H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08 + H3SiO4- 5.362e-08 3.834e-08 -7.271 -7.416 -0.146 28.37 + H2SiO4-2 9.573e-14 2.926e-14 -13.019 -13.534 -0.515 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.08 -5.36 -4.28 CaSO4 + Anhydrite -0.97 -5.28 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Arcanite -6.34 -8.22 -1.88 K2SO4 + Arcanite -6.26 -8.14 -1.88 K2SO4 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -120.04 -122.85 -2.80 CH4 + CH4(g) -119.34 -122.14 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -6.91 25.29 32.20 Mg3Si2O5(OH)4 - CO2(g) -1.97 -3.44 -1.47 CO2 + Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4 + CO2(g) -1.98 -3.44 -1.47 CO2 Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2 - Epsomite -3.76 -5.50 -1.74 MgSO4:7H2O - Gypsum -0.78 -5.36 -4.58 CaSO4:2H2O - H2(g) -36.00 -39.10 -3.10 H2 + Epsomite -3.68 -5.42 -1.74 MgSO4:7H2O + Gypsum -0.74 -5.29 -4.55 CaSO4:2H2O + H2(g) -35.82 -38.92 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -119.20 -127.14 -7.94 H2S + H2S(g) -118.43 -126.36 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - Hexahydrite -3.93 -5.50 -1.57 MgSO4:6H2O - Kieserite -4.32 -5.48 -1.16 MgSO4:H2O - Mirabilite -3.64 -4.88 -1.24 Na2SO4:10H2O - O2(g) -11.29 -14.19 -2.89 O2 + Hexahydrite -3.85 -5.42 -1.57 MgSO4:6H2O + Kieserite -4.25 -5.41 -1.16 MgSO4:H2O + Mirabilite -4.09 -4.79 -0.71 Na2SO4:10H2O + O2(g) -11.63 -14.52 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -89.13 -84.25 4.88 S + Sulfur -88.53 -83.65 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -5.36 16.03 21.40 Mg3Si4O10(OH)2 - Thenardite -4.55 -4.85 -0.30 Na2SO4 + Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2 + Thenardite -5.42 -4.77 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -717,13 +723,13 @@ Using pure phase assemblage 2. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05 +Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.599e-05 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.221e-03 3.220e-03 + C 3.221e-03 3.221e-03 Ca 4.380e-03 4.380e-03 Cl 1.697e-01 1.697e-01 K 3.173e-03 3.173e-03 @@ -734,20 +740,20 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05 ----------------------------Description of solution---------------------------- - pH = 7.433 Charge balance - pe = 10.542 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 18314 - Density (g/cm³) = 1.00527 - Volume (L) = 1.00578 - Viscosity (mPa s) = 0.91382 + pH = 7.432 Charge balance + pe = 10.454 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 18311 + Density (g/cm³) = 1.00526 + Volume (L) = 1.00579 + Viscosity (mPa s) = 0.91325 Activity of water = 0.994 - Ionic strength (mol/kgw) = 2.069e-01 + Ionic strength (mol/kgw) = 2.080e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.085e-03 + Total alkalinity (eq/kg) = 3.086e-03 Total CO2 (mol/kg) = 3.221e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 2.390e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06 Iterations = 3 Total H = 1.110131e+02 Total O = 5.554971e+01 @@ -757,101 +763,103 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.587e-05 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 3.874e-07 2.728e-07 -6.412 -6.564 -0.152 -3.48 - H+ 4.632e-08 3.688e-08 -7.334 -7.433 -0.099 0.00 + OH- 3.868e-07 2.722e-07 -6.413 -6.565 -0.153 -3.48 + H+ 4.644e-08 3.697e-08 -7.333 -7.432 -0.099 0.00 H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -123.204 -123.183 0.021 35.46 + CH4 0.000e+00 0.000e+00 -122.495 -122.474 0.021 35.46 C(4) 3.221e-03 - HCO3- 2.685e-03 1.998e-03 -2.571 -2.699 -0.128 25.15 - NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73 - MgHCO3+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72 - CO2 1.615e-04 1.666e-04 -3.792 -3.778 0.014 34.43 - CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 122.85 - MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09 - CO3-2 8.287e-06 2.540e-06 -5.082 -5.595 -0.514 -2.19 - CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 - KHCO3 1.967e-06 1.975e-06 -5.706 -5.704 0.002 41.03 - (CO2)2 4.860e-10 5.097e-10 -9.313 -9.293 0.021 68.87 + HCO3- 2.687e-03 1.998e-03 -2.571 -2.699 -0.129 25.15 + NaHCO3 1.695e-04 1.865e-04 -3.771 -3.729 0.042 31.73 + MgHCO3+ 1.627e-04 1.164e-04 -3.789 -3.934 -0.145 5.72 + CO2 1.619e-04 1.671e-04 -3.791 -3.777 0.014 34.43 + CaHCO3+ 1.335e-05 1.007e-05 -4.875 -4.997 -0.123 9.88 + MgCO3 1.148e-05 1.204e-05 -4.940 -4.919 0.021 -17.09 + CO3-2 8.287e-06 2.535e-06 -5.082 -5.596 -0.514 -2.18 + CaCO3 5.303e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + KHCO3 1.961e-06 1.970e-06 -5.708 -5.706 0.002 41.03 + (CO2)2 4.884e-10 5.124e-10 -9.311 -9.290 0.021 68.87 Ca 4.380e-03 - Ca+2 4.095e-03 1.304e-03 -2.388 -2.885 -0.497 -17.20 - CaSO4 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50 - CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 122.85 - CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 - CaOH+ 7.828e-09 5.832e-09 -8.106 -8.234 -0.128 (0) - CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0) + Ca+2 4.108e-03 1.306e-03 -2.386 -2.884 -0.498 -17.20 + CaSO4 2.534e-04 2.589e-04 -3.596 -3.587 0.009 7.22 + CaHCO3+ 1.335e-05 1.007e-05 -4.875 -4.997 -0.123 9.88 + CaCO3 5.303e-06 5.563e-06 -5.275 -5.255 0.021 -14.60 + CaOH+ 7.826e-09 5.830e-09 -8.106 -8.234 -0.128 (0) + CaHSO4+ 1.076e-10 8.018e-11 -9.968 -10.096 -0.128 (0) Cl 1.697e-01 - Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47 - HCl 1.255e-09 1.538e-09 -8.901 -8.813 0.088 (0) -H(0) 1.514e-39 - H2 7.572e-40 7.942e-40 -39.121 -39.100 0.021 28.61 + Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47 + HCl 1.256e-09 1.540e-09 -8.901 -8.812 0.089 (0) +H(0) 2.275e-39 + H2 1.138e-39 1.194e-39 -38.944 -38.923 0.021 28.61 K 3.173e-03 - K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35 - KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03 - KHCO3 1.967e-06 1.975e-06 -5.706 -5.704 0.002 41.03 + K+ 3.113e-03 2.206e-03 -2.507 -2.656 -0.149 9.35 + KSO4- 5.855e-05 4.770e-05 -4.232 -4.322 -0.089 28.76 + KHCO3 1.961e-06 1.970e-06 -5.708 -5.706 0.002 41.03 Mg 1.652e-02 - Mg+2 1.487e-02 5.063e-03 -1.828 -2.296 -0.468 -20.91 - MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92 - MgHCO3+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72 - Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64 - MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09 - MgOH+ 6.496e-07 4.954e-07 -6.187 -6.305 -0.118 (0) + Mg+2 1.464e-02 4.977e-03 -1.834 -2.303 -0.469 -20.91 + MgSO4 1.682e-03 1.852e-03 -2.774 -2.732 0.042 -0.40 + MgHCO3+ 1.627e-04 1.164e-04 -3.789 -3.934 -0.145 5.72 + Mg(SO4)2-2 2.411e-05 8.664e-06 -4.618 -5.062 -0.444 45.19 + MgCO3 1.148e-05 1.204e-05 -4.940 -4.919 0.021 -17.09 + MgOH+ 6.375e-07 4.860e-07 -6.196 -6.313 -0.118 (0) Na 1.456e-01 - Na+ 1.427e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92 - NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72 - NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73 -O(0) 1.246e-14 - O2 6.228e-15 6.532e-15 -14.206 -14.185 0.021 30.40 + Na+ 1.437e-01 1.072e-01 -0.843 -0.970 -0.127 -0.92 + NaSO4- 1.805e-03 1.337e-03 -2.743 -2.874 -0.130 19.24 + NaHCO3 1.695e-04 1.865e-04 -3.771 -3.729 0.042 31.73 + Na2SO4 6.697e-08 6.987e-08 -7.174 -7.156 0.018 47.96 +O(0) 5.739e-15 + O2 2.869e-15 3.010e-15 -14.542 -14.521 0.021 30.40 S(-2) 0.000e+00 - HS- 0.000e+00 0.000e+00 -120.340 -120.492 -0.152 21.00 - H2S 0.000e+00 0.000e+00 -121.004 -120.984 0.021 36.27 - S-2 0.000e+00 0.000e+00 -125.446 -125.977 -0.531 (0) - (H2S)2 0.000e+00 0.000e+00 -243.266 -243.245 0.021 30.09 + HS- 0.000e+00 0.000e+00 -119.559 -119.712 -0.153 21.00 + H2S 0.000e+00 0.000e+00 -120.223 -120.203 0.021 36.27 + S-2 0.000e+00 0.000e+00 -124.666 -125.198 -0.532 (0) + (H2S)2 0.000e+00 0.000e+00 -241.704 -241.683 0.021 30.09 S(6) 8.777e-03 - SO4-2 4.174e-03 1.205e-03 -2.379 -2.919 -0.539 28.43 - NaSO4- 2.800e-03 2.088e-03 -2.553 -2.680 -0.127 -0.72 - MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92 - CaSO4 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50 - KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03 - Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64 - HSO4- 5.801e-09 4.322e-09 -8.237 -8.364 -0.128 40.66 - CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0) + SO4-2 4.930e-03 1.421e-03 -2.307 -2.847 -0.540 15.57 + NaSO4- 1.805e-03 1.337e-03 -2.743 -2.874 -0.130 19.24 + MgSO4 1.682e-03 1.852e-03 -2.774 -2.732 0.042 -0.40 + CaSO4 2.534e-04 2.589e-04 -3.596 -3.587 0.009 7.22 + KSO4- 5.855e-05 4.770e-05 -4.232 -4.322 -0.089 28.76 + Mg(SO4)2-2 2.411e-05 8.664e-06 -4.618 -5.062 -0.444 45.19 + Na2SO4 6.697e-08 6.987e-08 -7.174 -7.156 0.018 47.96 + HSO4- 6.855e-09 5.106e-09 -8.164 -8.292 -0.128 40.66 + CaHSO4+ 1.076e-10 8.018e-11 -9.968 -10.096 -0.128 (0) Si 2.215e-05 - H4SiO4 2.202e-05 2.309e-05 -4.657 -4.637 0.021 52.08 - H3SiO4- 1.290e-07 9.232e-08 -6.890 -7.035 -0.145 28.37 - H2SiO4-2 5.555e-13 1.703e-13 -12.255 -12.769 -0.514 (0) + H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08 + H3SiO4- 1.288e-07 9.214e-08 -6.890 -7.036 -0.145 28.37 + H2SiO4-2 5.542e-13 1.696e-13 -12.256 -12.771 -0.514 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.53 -5.80 -4.28 CaSO4 + Anhydrite -1.42 -5.73 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 - Arcanite -6.35 -8.23 -1.88 K2SO4 + Arcanite -6.28 -8.16 -1.88 K2SO4 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -120.38 -123.18 -2.80 CH4 + CH4(g) -119.67 -122.47 -2.80 CH4 Chalcedony -1.08 -4.63 -3.55 SiO2 - Chrysotile -3.76 28.44 32.20 Mg3Si2O5(OH)4 + Chrysotile -3.79 28.41 32.20 Mg3Si2O5(OH)4 CO2(g) -2.31 -3.78 -1.47 CO2 - Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2 - Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O - Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O - H2(g) -36.00 -39.10 -3.10 H2 + Dolomite 0.71 -16.38 -17.08 CaMg(CO3)2 + Epsomite -3.43 -5.17 -1.74 MgSO4:7H2O + Gypsum -1.19 -5.74 -4.55 CaSO4:2H2O + H2(g) -35.82 -38.92 -3.10 H2 H2O(g) -1.51 -0.00 1.50 H2O - H2S(g) -119.99 -127.93 -7.94 H2S + H2S(g) -119.21 -127.14 -7.94 H2S Halite -3.46 -1.89 1.57 NaCl - Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O - Kieserite -4.06 -5.22 -1.16 MgSO4:H2O - Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O - O2(g) -11.29 -14.18 -2.89 O2 + Hexahydrite -3.60 -5.17 -1.57 MgSO4:6H2O + Kieserite -3.99 -5.15 -1.16 MgSO4:H2O + Mirabilite -4.11 -4.81 -0.71 Na2SO4:10H2O + O2(g) -11.63 -14.52 -2.89 O2 Quartz -0.65 -4.63 -3.98 SiO2 - Sepiolite -4.53 11.23 15.76 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -7.43 11.23 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.55 11.21 15.76 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -7.45 11.21 18.66 Mg2Si3O7.5OH:3H2O SiO2(a) -1.92 -4.63 -2.71 SiO2 - Sulfur -89.92 -85.03 4.88 S + Sulfur -89.31 -84.43 4.88 S Sylvite -4.47 -3.57 0.90 KCl - Talc -2.22 19.18 21.40 Mg3Si4O10(OH)2 - Thenardite -4.56 -4.86 -0.30 Na2SO4 + Talc -2.25 19.15 21.40 Mg3Si4O10(OH)2 + Thenardite -5.44 -4.79 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex4.out b/phreeqc3-examples/ex4.out index 274885d9..1b7b5666 100644 --- a/phreeqc3-examples/ex4.out +++ b/phreeqc3-examples/ex4.out @@ -75,7 +75,7 @@ Initial solution 1. Precipitation from Central Oklahoma Volume (L) = 1.00297 Viscosity (mPa s) = 0.89009 Activity of water = 1.000 - Ionic strength (mol/kgw) = 8.839e-05 + Ionic strength (mol/kgw) = 8.841e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.185e-05 Total CO2 (mol/kg) = 1.091e-05 @@ -103,21 +103,21 @@ Initial solution 1. Precipitation from Central Oklahoma C(4) 1.091e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.56 - CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 122.62 + CaHCO3+ 5.404e-12 5.346e-12 -11.267 -11.272 -0.005 9.65 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 - NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73 + NaHCO3 7.996e-13 7.996e-13 -12.097 -12.097 0.000 31.73 CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -4.02 KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03 - CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 - MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 + CaCO3 3.453e-15 3.453e-15 -14.462 -14.462 0.000 -14.60 + MgCO3 3.615e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 Ca 9.581e-06 - Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 - CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 - CaHCO3+ 5.402e-12 5.344e-12 -11.267 -11.272 -0.005 122.62 - CaHSO4+ 4.408e-12 4.361e-12 -11.356 -11.360 -0.005 (0) - CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0) - CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 + Ca+2 9.564e-06 9.158e-06 -5.019 -5.038 -0.019 -18.22 + CaSO4 1.647e-08 1.647e-08 -7.783 -7.783 0.000 7.22 + CaHCO3+ 5.404e-12 5.346e-12 -11.267 -11.272 -0.005 9.65 + CaHSO4+ 4.412e-12 4.364e-12 -11.355 -11.360 -0.005 (0) + CaOH+ 4.859e-14 4.806e-14 -13.313 -13.318 -0.005 (0) + CaCO3 3.453e-15 3.453e-15 -14.462 -14.462 0.000 -14.60 Cl 6.657e-06 Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05 HCl 7.172e-11 7.173e-11 -10.144 -10.144 0.000 (0) @@ -125,60 +125,62 @@ H(0) 1.416e-20 H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61 K 9.207e-07 K+ 9.205e-07 9.105e-07 -6.036 -6.041 -0.005 8.99 - KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12 + KSO4- 1.806e-10 1.786e-10 -9.743 -9.748 -0.005 17.26 KHCO3 6.155e-14 6.155e-14 -13.211 -13.211 0.000 41.03 Mg 1.769e-06 Mg+2 1.763e-06 1.688e-06 -5.754 -5.773 -0.019 -21.90 - MgSO4 5.696e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 + MgSO4 5.698e-09 5.699e-09 -8.244 -8.244 0.000 -0.40 MgHCO3+ 3.022e-12 2.989e-12 -11.520 -11.524 -0.005 5.46 - Mg(SO4)2-2 2.525e-13 2.418e-13 -12.598 -12.616 -0.019 -15.61 + Mg(SO4)2-2 2.527e-13 2.420e-13 -12.597 -12.616 -0.019 30.61 MgOH+ 1.959e-13 1.938e-13 -12.708 -12.713 -0.005 (0) - MgCO3 3.616e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 + MgCO3 3.615e-16 3.616e-16 -15.442 -15.442 0.000 -17.09 N(-3) 1.485e-05 NH4+ 1.485e-05 1.468e-05 -4.828 -4.833 -0.005 17.87 - NH4SO4- 3.111e-09 3.077e-09 -8.507 -8.512 -0.005 -14.54 + NH4SO4- 3.614e-09 3.574e-09 -8.442 -8.447 -0.005 26.75 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 N(5) 1.692e-05 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 Na 6.133e-06 - Na+ 6.132e-06 6.065e-06 -5.212 -5.217 -0.005 -1.51 - NaSO4- 1.286e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 - NaHCO3 7.995e-13 7.995e-13 -12.097 -12.097 0.000 31.73 + Na+ 6.132e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51 + NaSO4- 6.946e-10 6.870e-10 -9.158 -9.163 -0.005 16.47 + NaHCO3 7.996e-13 7.996e-13 -12.097 -12.097 0.000 31.73 + Na2SO4 2.032e-18 2.032e-18 -17.692 -17.692 0.000 47.96 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -52.063 -52.063 0.000 30.40 S(6) 1.353e-05 - SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.77 - HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 - CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 - MgSO4 5.696e-09 5.697e-09 -8.244 -8.244 0.000 -7.92 - NH4SO4- 3.111e-09 3.077e-09 -8.507 -8.512 -0.005 -14.54 - NaSO4- 1.286e-09 1.273e-09 -8.891 -8.895 -0.005 -24.48 - KSO4- 1.805e-10 1.786e-10 -9.744 -9.748 -0.005 14.12 - CaHSO4+ 4.408e-12 4.361e-12 -11.356 -11.360 -0.005 (0) - Mg(SO4)2-2 2.525e-13 2.418e-13 -12.598 -12.616 -0.019 -15.61 + SO4-2 1.347e-05 1.289e-05 -4.871 -4.890 -0.019 14.47 + HSO4- 4.007e-08 3.964e-08 -7.397 -7.402 -0.005 40.26 + CaSO4 1.647e-08 1.647e-08 -7.783 -7.783 0.000 7.22 + MgSO4 5.698e-09 5.699e-09 -8.244 -8.244 0.000 -0.40 + NH4SO4- 3.614e-09 3.574e-09 -8.442 -8.447 -0.005 26.75 + NaSO4- 6.946e-10 6.870e-10 -9.158 -9.163 -0.005 16.47 + KSO4- 1.806e-10 1.786e-10 -9.743 -9.748 -0.005 17.26 + CaHSO4+ 4.412e-12 4.364e-12 -11.355 -11.360 -0.005 (0) + Mg(SO4)2-2 2.527e-13 2.420e-13 -12.597 -12.616 -0.019 30.61 + Na2SO4 2.032e-18 2.032e-18 -17.692 -17.692 0.000 47.96 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -5.65 -9.93 -4.28 CaSO4 + Anhydrite -5.61 -9.93 -4.31 CaSO4 Aragonite -9.35 -17.69 -8.34 CaCO3 Arcanite -15.09 -16.97 -1.88 K2SO4 Calcite -9.21 -17.69 -8.48 CaCO3 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Dolomite -19.02 -36.11 -17.08 CaMg(CO3)2 Epsomite -8.92 -10.66 -1.74 MgSO4:7H2O - Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O + Gypsum -5.38 -9.93 -4.55 CaSO4:2H2O H2(g) -17.05 -20.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -11.97 -10.40 1.57 NaCl Hexahydrite -9.10 -10.66 -1.57 MgSO4:6H2O Kieserite -9.50 -10.66 -1.16 MgSO4:H2O - Mirabilite -14.08 -15.32 -1.24 Na2SO4:10H2O + Mirabilite -14.62 -15.32 -0.71 Na2SO4:10H2O NH3(g) -11.37 -9.58 1.80 NH3 - O2(g) -49.19 -52.08 -2.89 O2 + O2(g) -49.17 -52.06 -2.89 O2 Sylvite -12.12 -11.22 0.90 KCl - Thenardite -15.02 -15.32 -0.30 Na2SO4 + Thenardite -15.97 -15.32 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -226,15 +228,15 @@ Reaction 1. Specific Conductance (µS/cm, 25°C) = 292 Density (g/cm³) = 0.99709 Volume (L) = 0.05017 - Viscosity (mPa s) = 0.89048 + Viscosity (mPa s) = 0.89046 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.529e-03 + Ionic strength (mol/kgw) = 1.534e-03 Mass of water (kg) = 5.002e-02 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 2.581e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.23 Iterations = 32 Total H = 5.552525e+00 Total O = 2.776344e+00 @@ -244,103 +246,105 @@ Reaction 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 + H+ 7.405e-04 7.106e-04 -3.130 -3.148 -0.018 0.00 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 + CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 - CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64 - MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 - NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + CaHCO3+ 8.646e-11 8.285e-11 -10.063 -10.082 -0.019 9.68 + MgHCO3+ 4.753e-11 4.549e-11 -10.323 -10.342 -0.019 5.48 + NaHCO3 1.392e-11 1.393e-11 -10.856 -10.856 0.000 31.73 KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 - CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90 - CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 + CO3-2 1.070e-14 9.009e-15 -13.971 -14.045 -0.075 -3.90 + CaCO3 2.380e-15 2.381e-15 -14.623 -14.623 0.000 -14.60 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 Ca 1.916e-04 - Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 - CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) - CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64 - CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) - CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 + Ca+2 1.869e-04 1.573e-04 -3.728 -3.803 -0.075 -18.12 + CaSO4 4.595e-06 4.596e-06 -5.338 -5.338 0.000 7.22 + CaHSO4+ 2.859e-08 2.737e-08 -7.544 -7.563 -0.019 (0) + CaHCO3+ 8.646e-11 8.285e-11 -10.063 -10.082 -0.019 9.68 + CaOH+ 3.839e-14 3.675e-14 -13.416 -13.435 -0.019 (0) + CaCO3 2.380e-15 2.381e-15 -14.623 -14.623 0.000 -14.60 Cl 1.331e-04 - Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 - HCl 3.113e-08 3.118e-08 -7.507 -7.506 0.001 (0) + Cl- 1.331e-04 1.273e-04 -3.876 -3.895 -0.019 18.08 + HCl 3.113e-08 3.117e-08 -7.507 -7.506 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02 - KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + KSO4- 5.837e-08 5.595e-08 -7.234 -7.252 -0.018 18.64 KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 Mg 3.536e-05 - Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80 - MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 - Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 - MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 - MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) + Mg+2 3.380e-05 2.848e-05 -4.471 -4.545 -0.074 -21.80 + MgSO4 1.561e-06 1.562e-06 -5.807 -5.806 0.000 -0.40 + Mg(SO4)2-2 1.275e-09 1.077e-09 -8.894 -8.968 -0.073 34.56 + MgHCO3+ 4.753e-11 4.549e-11 -10.323 -10.342 -0.019 5.48 + MgOH+ 1.518e-13 1.455e-13 -12.819 -12.837 -0.018 (0) MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 - NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79 + NH4SO4- 0.000e+00 0.000e+00 -50.841 -50.860 -0.019 27.97 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 -N(3) 2.623e-15 - NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 +N(3) 2.624e-15 + NO2- 2.624e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 - Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 - NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 - NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 -O(0) 8.552e-08 - O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 + Na+ 1.224e-04 1.172e-04 -3.912 -3.931 -0.019 -1.47 + NaSO4- 2.252e-07 2.156e-07 -6.647 -6.666 -0.019 16.63 + NaHCO3 1.392e-11 1.393e-11 -10.856 -10.856 0.000 31.73 + Na2SO4 1.232e-14 1.232e-14 -13.910 -13.909 0.000 47.96 +O(0) 8.901e-08 + O2 4.450e-08 4.452e-08 -7.352 -7.351 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27 - HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61 - S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) - (H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09 + H2S 0.000e+00 0.000e+00 -126.806 -126.806 0.000 36.27 + HS- 0.000e+00 0.000e+00 -130.580 -130.600 -0.019 20.61 + S-2 0.000e+00 0.000e+00 -140.294 -140.369 -0.075 (0) + (H2S)2 0.000e+00 0.000e+00 -254.891 -254.891 0.000 30.09 S(6) 2.706e-04 - SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86 - HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28 - CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 - MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 - NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 - KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 - CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) - Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 - NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79 + SO4-2 2.490e-04 2.094e-04 -3.604 -3.679 -0.075 14.55 + HSO4- 1.511e-05 1.447e-05 -4.821 -4.840 -0.019 40.28 + CaSO4 4.595e-06 4.596e-06 -5.338 -5.338 0.000 7.22 + MgSO4 1.561e-06 1.562e-06 -5.807 -5.806 0.000 -0.40 + NaSO4- 2.252e-07 2.156e-07 -6.647 -6.666 -0.019 16.63 + KSO4- 5.837e-08 5.595e-08 -7.234 -7.252 -0.018 18.64 + CaHSO4+ 2.859e-08 2.737e-08 -7.544 -7.563 -0.019 (0) + Mg(SO4)2-2 1.275e-09 1.077e-09 -8.894 -8.968 -0.073 34.56 + Na2SO4 1.232e-14 1.232e-14 -13.910 -13.909 0.000 47.96 + NH4SO4- 0.000e+00 0.000e+00 -50.841 -50.860 -0.019 27.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -3.21 -7.49 -4.28 CaSO4 - Aragonite -9.52 -17.85 -8.34 CaCO3 + Anhydrite -3.17 -7.48 -4.31 CaSO4 + Aragonite -9.51 -17.85 -8.34 CaCO3 Arcanite -11.31 -13.19 -1.88 K2SO4 Calcite -9.37 -17.85 -8.48 CaCO3 CH4(g) -133.89 -136.69 -2.80 CH4 CO2(g) -2.19 -3.66 -1.47 CO2 Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2 - Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O - Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O + Epsomite -6.49 -8.22 -1.74 MgSO4:7H2O + Gypsum -2.93 -7.48 -4.55 CaSO4:2H2O H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -125.81 -133.75 -7.94 H2S Halite -9.40 -7.83 1.57 NaCl - Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O - Kieserite -7.06 -8.23 -1.16 MgSO4:H2O - Mirabilite -10.30 -11.54 -1.24 Na2SO4:10H2O + Hexahydrite -6.66 -8.22 -1.57 MgSO4:6H2O + Kieserite -7.06 -8.22 -1.16 MgSO4:H2O + Mirabilite -10.84 -11.54 -0.71 Na2SO4:10H2O N2(g) -0.45 -3.62 -3.18 N2 NH3(g) -56.35 -54.55 1.80 NH3 - O2(g) -4.48 -7.37 -2.89 O2 + O2(g) -4.46 -7.35 -2.89 O2 Sulfur -92.33 -87.45 4.88 S Sylvite -9.55 -8.65 0.90 KCl - Thenardite -11.24 -11.54 -0.30 Na2SO4 + Thenardite -12.19 -11.54 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -396,15 +400,15 @@ Mixture 1. Specific Conductance (µS/cm, 25°C) = 292 Density (g/cm³) = 0.99709 Volume (L) = 1.00332 - Viscosity (mPa s) = 0.89048 + Viscosity (mPa s) = 0.89046 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.529e-03 + Ionic strength (mol/kgw) = 1.534e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 5.162e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.29 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.23 Iterations = 0 Total H = 1.110505e+02 Total O = 5.552687e+01 @@ -414,103 +418,105 @@ Mixture 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 + H+ 7.405e-04 7.106e-04 -3.130 -3.148 -0.018 0.00 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 - CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 + CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.59 (CO2)2 8.728e-10 8.731e-10 -9.059 -9.059 0.000 68.87 - CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64 - MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 - NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 + CaHCO3+ 8.646e-11 8.285e-11 -10.063 -10.082 -0.019 9.68 + MgHCO3+ 4.753e-11 4.549e-11 -10.323 -10.342 -0.019 5.48 + NaHCO3 1.392e-11 1.393e-11 -10.856 -10.856 0.000 31.73 KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 - CO3-2 1.069e-14 9.006e-15 -13.971 -14.045 -0.075 -3.90 - CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 + CO3-2 1.070e-14 9.009e-15 -13.971 -14.045 -0.075 -3.90 + CaCO3 2.380e-15 2.381e-15 -14.623 -14.623 0.000 -14.60 MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 Ca 1.916e-04 - Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 - CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 - CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) - CaHCO3+ 8.591e-11 8.233e-11 -10.066 -10.084 -0.019 122.64 - CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) - CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 + Ca+2 1.869e-04 1.573e-04 -3.728 -3.803 -0.075 -18.12 + CaSO4 4.595e-06 4.596e-06 -5.338 -5.338 0.000 7.22 + CaHSO4+ 2.859e-08 2.737e-08 -7.544 -7.563 -0.019 (0) + CaHCO3+ 8.646e-11 8.285e-11 -10.063 -10.082 -0.019 9.68 + CaOH+ 3.839e-14 3.675e-14 -13.416 -13.435 -0.019 (0) + CaCO3 2.380e-15 2.381e-15 -14.623 -14.623 0.000 -14.60 Cl 1.331e-04 - Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 - HCl 3.113e-08 3.118e-08 -7.507 -7.506 0.001 (0) + Cl- 1.331e-04 1.273e-04 -3.876 -3.895 -0.019 18.08 + HCl 3.113e-08 3.117e-08 -7.507 -7.506 0.001 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 K+ 1.835e-05 1.756e-05 -4.736 -4.755 -0.019 9.02 - KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 + KSO4- 5.837e-08 5.595e-08 -7.234 -7.252 -0.018 18.64 KHCO3 1.071e-12 1.071e-12 -11.970 -11.970 0.000 41.03 Mg 3.536e-05 - Mg+2 3.381e-05 2.850e-05 -4.471 -4.545 -0.074 -21.80 - MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 - Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 - MgHCO3+ 4.754e-11 4.551e-11 -10.323 -10.342 -0.019 5.48 - MgOH+ 1.519e-13 1.456e-13 -12.819 -12.837 -0.018 (0) + Mg+2 3.380e-05 2.848e-05 -4.471 -4.545 -0.074 -21.80 + MgSO4 1.561e-06 1.562e-06 -5.807 -5.806 0.000 -0.40 + Mg(SO4)2-2 1.275e-09 1.077e-09 -8.894 -8.968 -0.073 34.56 + MgHCO3+ 4.753e-11 4.549e-11 -10.323 -10.342 -0.019 5.48 + MgOH+ 1.518e-13 1.455e-13 -12.819 -12.837 -0.018 (0) MgCO3 2.448e-16 2.449e-16 -15.611 -15.611 0.000 -17.09 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.90 - NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79 + NH4SO4- 0.000e+00 0.000e+00 -50.841 -50.860 -0.019 27.97 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 -N(3) 2.623e-15 - NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 +N(3) 2.624e-15 + NO2- 2.624e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 - Na+ 1.222e-04 1.170e-04 -3.913 -3.932 -0.019 -1.47 - NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 - NaHCO3 1.390e-11 1.391e-11 -10.857 -10.857 0.000 31.73 -O(0) 8.552e-08 - O2 4.276e-08 4.278e-08 -7.369 -7.369 0.000 30.40 + Na+ 1.224e-04 1.172e-04 -3.912 -3.931 -0.019 -1.47 + NaSO4- 2.252e-07 2.156e-07 -6.647 -6.666 -0.019 16.63 + NaHCO3 1.392e-11 1.393e-11 -10.856 -10.856 0.000 31.73 + Na2SO4 1.232e-14 1.232e-14 -13.910 -13.909 0.000 47.96 +O(0) 8.901e-08 + O2 4.450e-08 4.452e-08 -7.352 -7.351 0.000 30.40 S(-2) 0.000e+00 - H2S 0.000e+00 0.000e+00 -126.809 -126.808 0.000 36.27 - HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019 20.61 - S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075 (0) - (H2S)2 0.000e+00 0.000e+00 -254.895 -254.895 0.000 30.09 + H2S 0.000e+00 0.000e+00 -126.806 -126.806 0.000 36.27 + HS- 0.000e+00 0.000e+00 -130.580 -130.600 -0.019 20.61 + S-2 0.000e+00 0.000e+00 -140.294 -140.369 -0.075 (0) + (H2S)2 0.000e+00 0.000e+00 -254.891 -254.891 0.000 30.09 S(6) 2.706e-04 - SO4-2 2.477e-04 2.084e-04 -3.606 -3.681 -0.075 15.86 - HSO4- 1.504e-05 1.440e-05 -4.823 -4.842 -0.019 40.28 - CaSO4 5.792e-06 5.795e-06 -5.237 -5.237 0.000 7.50 - MgSO4 1.554e-06 1.555e-06 -5.809 -5.808 0.000 -7.92 - NaSO4- 4.143e-07 3.969e-07 -6.383 -6.401 -0.019 -20.09 - KSO4- 5.808e-08 5.568e-08 -7.236 -7.254 -0.018 14.15 - CaHSO4+ 2.828e-08 2.707e-08 -7.549 -7.568 -0.019 (0) - Mg(SO4)2-2 1.263e-09 1.067e-09 -8.899 -8.972 -0.073 -2.63 - NH4SO4- 0.000e+00 0.000e+00 -50.907 -50.927 -0.019 -5.79 + SO4-2 2.490e-04 2.094e-04 -3.604 -3.679 -0.075 14.55 + HSO4- 1.511e-05 1.447e-05 -4.821 -4.840 -0.019 40.28 + CaSO4 4.595e-06 4.596e-06 -5.338 -5.338 0.000 7.22 + MgSO4 1.561e-06 1.562e-06 -5.807 -5.806 0.000 -0.40 + NaSO4- 2.252e-07 2.156e-07 -6.647 -6.666 -0.019 16.63 + KSO4- 5.837e-08 5.595e-08 -7.234 -7.252 -0.018 18.64 + CaHSO4+ 2.859e-08 2.737e-08 -7.544 -7.563 -0.019 (0) + Mg(SO4)2-2 1.275e-09 1.077e-09 -8.894 -8.968 -0.073 34.56 + Na2SO4 1.232e-14 1.232e-14 -13.910 -13.909 0.000 47.96 + NH4SO4- 0.000e+00 0.000e+00 -50.841 -50.860 -0.019 27.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -3.21 -7.49 -4.28 CaSO4 - Aragonite -9.52 -17.85 -8.34 CaCO3 + Anhydrite -3.17 -7.48 -4.31 CaSO4 + Aragonite -9.51 -17.85 -8.34 CaCO3 Arcanite -11.31 -13.19 -1.88 K2SO4 Calcite -9.37 -17.85 -8.48 CaCO3 CH4(g) -133.89 -136.69 -2.80 CH4 CO2(g) -2.19 -3.66 -1.47 CO2 Dolomite -19.36 -36.44 -17.08 CaMg(CO3)2 - Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O - Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O + Epsomite -6.49 -8.22 -1.74 MgSO4:7H2O + Gypsum -2.93 -7.48 -4.55 CaSO4:2H2O H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -125.81 -133.75 -7.94 H2S Halite -9.40 -7.83 1.57 NaCl - Hexahydrite -6.66 -8.23 -1.57 MgSO4:6H2O - Kieserite -7.06 -8.23 -1.16 MgSO4:H2O - Mirabilite -10.30 -11.54 -1.24 Na2SO4:10H2O + Hexahydrite -6.66 -8.22 -1.57 MgSO4:6H2O + Kieserite -7.06 -8.22 -1.16 MgSO4:H2O + Mirabilite -10.84 -11.54 -0.71 Na2SO4:10H2O N2(g) -0.45 -3.62 -3.18 N2 NH3(g) -56.35 -54.55 1.80 NH3 - O2(g) -4.48 -7.37 -2.89 O2 + O2(g) -4.46 -7.35 -2.89 O2 Sulfur -92.33 -87.45 4.88 S Sylvite -9.55 -8.65 0.90 KCl - Thenardite -11.24 -11.54 -0.30 Na2SO4 + Thenardite -12.19 -11.54 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex5.out b/phreeqc3-examples/ex5.out index c19862ef..9718598d 100644 --- a/phreeqc3-examples/ex5.out +++ b/phreeqc3-examples/ex5.out @@ -100,7 +100,7 @@ Initial solution 1. PURE WATER H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -108,7 +108,7 @@ O(0) 0.000e+00 H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -146,9 +146,9 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.846e-04 Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.910e-04 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.089e-08 -Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.140e-08 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.071e-08 +Gypsum -6.16 -10.70 -4.55 0.000e+00 0 0.000e+00 +Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.121e-08 -----------------------------Solution composition------------------------------ @@ -156,8 +156,8 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.140e-08 C 9.756e-04 9.756e-04 Ca 4.910e-04 4.910e-04 - Fe 2.051e-08 2.051e-08 - S 6.280e-08 6.280e-08 + Fe 2.050e-08 2.050e-08 + S 6.242e-08 6.242e-08 ----------------------------Description of solution---------------------------- @@ -187,73 +187,73 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.140e-08 OH- 2.007e-06 1.923e-06 -5.697 -5.716 -0.019 -4.10 H+ 5.481e-09 5.264e-09 -8.261 -8.279 -0.018 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 -C(-4) 5.377e-08 - CH4 5.377e-08 5.379e-08 -7.269 -7.269 0.000 35.46 +C(-4) 5.342e-08 + CH4 5.342e-08 5.344e-08 -7.272 -7.272 0.000 35.46 C(4) 9.756e-04 HCO3- 9.482e-04 9.091e-04 -3.023 -3.041 -0.018 24.58 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 CO3-2 9.583e-06 8.099e-06 -5.019 -5.092 -0.073 -3.91 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 1.495e-06 1.434e-06 -5.825 -5.843 -0.018 122.64 - FeCO3 2.597e-09 2.598e-09 -8.585 -8.585 0.000 (0) - FeHCO3+ 1.269e-09 1.216e-09 -8.897 -8.915 -0.019 (0) + CaHCO3+ 1.495e-06 1.434e-06 -5.825 -5.843 -0.018 9.67 + FeCO3 2.595e-09 2.596e-09 -8.586 -8.586 0.000 (0) + FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.915 -0.019 (0) (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 Ca 4.910e-04 Ca+2 4.840e-04 4.089e-04 -3.315 -3.388 -0.073 -18.12 CaCO3 5.561e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 1.495e-06 1.434e-06 -5.825 -5.843 -0.018 122.64 + CaHCO3+ 1.495e-06 1.434e-06 -5.825 -5.843 -0.018 9.67 CaOH+ 1.345e-08 1.289e-08 -7.871 -7.890 -0.019 (0) - CaSO4 3.487e-09 3.488e-09 -8.458 -8.457 0.000 7.50 - CaHSO4+ 1.260e-16 1.207e-16 -15.900 -15.918 -0.019 (0) -Fe(2) 2.051e-08 - Fe+2 1.581e-08 1.337e-08 -7.801 -7.874 -0.073 -22.11 - FeCO3 2.597e-09 2.598e-09 -8.585 -8.585 0.000 (0) - FeHCO3+ 1.269e-09 1.216e-09 -8.897 -8.915 -0.019 (0) - FeOH+ 8.381e-10 8.034e-10 -9.077 -9.095 -0.018 (0) - Fe(OH)2 1.298e-12 1.299e-12 -11.887 -11.886 0.000 (0) - FeSO4 1.141e-13 1.141e-13 -12.943 -12.943 0.000 18.97 - Fe(OH)3- 9.563e-15 9.167e-15 -14.019 -14.038 -0.018 (0) - Fe(HS)2 6.281e-17 6.283e-17 -16.202 -16.202 0.000 (0) - FeHSO4+ 4.120e-21 3.948e-21 -20.385 -20.404 -0.019 (0) - Fe(HS)3- 1.639e-23 1.571e-23 -22.785 -22.804 -0.019 (0) + CaSO4 2.753e-09 2.753e-09 -8.560 -8.560 0.000 7.22 + CaHSO4+ 1.268e-16 1.215e-16 -15.897 -15.916 -0.019 (0) +Fe(2) 2.050e-08 + Fe+2 1.579e-08 1.336e-08 -7.802 -7.874 -0.073 -22.11 + FeCO3 2.595e-09 2.596e-09 -8.586 -8.586 0.000 (0) + FeHCO3+ 1.268e-09 1.215e-09 -8.897 -8.915 -0.019 (0) + FeOH+ 8.374e-10 8.027e-10 -9.077 -9.095 -0.018 (0) + Fe(OH)2 1.297e-12 1.298e-12 -11.887 -11.887 0.000 (0) + FeSO4 1.147e-13 1.147e-13 -12.941 -12.940 0.000 30.28 + Fe(OH)3- 9.555e-15 9.159e-15 -14.020 -14.038 -0.018 (0) + Fe(HS)2 6.270e-17 6.272e-17 -16.203 -16.203 0.000 (0) + FeHSO4+ 4.143e-21 3.969e-21 -20.383 -20.401 -0.019 (0) + Fe(HS)3- 1.636e-23 1.567e-23 -22.786 -22.805 -0.019 (0) Fe(3) 3.368e-14 Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0) Fe(OH)4- 4.976e-15 4.771e-15 -14.303 -14.321 -0.018 (0) Fe(OH)2+ 1.174e-15 1.125e-15 -14.930 -14.949 -0.018 (0) FeOH+2 2.119e-20 1.789e-20 -19.674 -19.747 -0.073 (0) Fe+3 2.098e-26 1.459e-26 -25.678 -25.836 -0.158 (0) - FeSO4+ 8.005e-30 7.674e-30 -29.097 -29.115 -0.018 (0) - Fe(SO4)2- 8.405e-36 8.054e-36 -35.075 -35.094 -0.019 (0) - FeHSO4+2 1.284e-37 1.082e-37 -36.892 -36.966 -0.074 (0) + FeSO4+ 8.055e-30 7.722e-30 -29.094 -29.112 -0.018 (0) + Fe(SO4)2- 8.510e-36 8.154e-36 -35.070 -35.089 -0.019 (0) + FeHSO4+2 1.292e-37 1.089e-37 -36.889 -36.963 -0.074 (0) Fe2(OH)2+4 1.708e-38 8.618e-39 -37.768 -38.065 -0.297 (0) Fe3(OH)4+5 0.000e+00 0.000e+00 -50.229 -50.693 -0.464 (0) -H(0) 3.006e-10 - H2 1.503e-10 1.504e-10 -9.823 -9.823 0.000 28.61 +H(0) 3.001e-10 + H2 1.501e-10 1.501e-10 -9.824 -9.824 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.734 -72.734 0.000 30.40 -S(-2) 2.502e-09 - HS- 2.397e-09 2.296e-09 -8.620 -8.639 -0.019 20.61 - H2S 1.056e-10 1.057e-10 -9.976 -9.976 0.000 36.27 - S-2 6.237e-14 5.267e-14 -13.205 -13.278 -0.073 (0) - Fe(HS)2 6.281e-17 6.283e-17 -16.202 -16.202 0.000 (0) - (H2S)2 5.882e-22 5.884e-22 -21.230 -21.230 0.000 30.09 - Fe(HS)3- 1.639e-23 1.571e-23 -22.785 -22.804 -0.019 (0) -S(6) 6.030e-08 - SO4-2 5.681e-08 4.797e-08 -7.246 -7.319 -0.073 15.83 - CaSO4 3.487e-09 3.488e-09 -8.458 -8.457 0.000 7.50 - FeSO4 1.141e-13 1.141e-13 -12.943 -12.943 0.000 18.97 - HSO4- 2.562e-14 2.455e-14 -13.591 -13.610 -0.019 40.28 - CaHSO4+ 1.260e-16 1.207e-16 -15.900 -15.918 -0.019 (0) - FeHSO4+ 4.120e-21 3.948e-21 -20.385 -20.404 -0.019 (0) - FeSO4+ 8.005e-30 7.674e-30 -29.097 -29.115 -0.018 (0) - Fe(SO4)2- 8.405e-36 8.054e-36 -35.075 -35.094 -0.019 (0) - FeHSO4+2 1.284e-37 1.082e-37 -36.892 -36.966 -0.074 (0) + O2 0.000e+00 0.000e+00 -72.716 -72.715 0.000 30.40 +S(-2) 2.501e-09 + HS- 2.396e-09 2.295e-09 -8.621 -8.639 -0.019 20.61 + H2S 1.056e-10 1.056e-10 -9.976 -9.976 0.000 36.27 + S-2 6.235e-14 5.265e-14 -13.205 -13.279 -0.073 (0) + Fe(HS)2 6.270e-17 6.272e-17 -16.203 -16.203 0.000 (0) + (H2S)2 5.877e-22 5.879e-22 -21.231 -21.231 0.000 30.09 + Fe(HS)3- 1.636e-23 1.567e-23 -22.786 -22.805 -0.019 (0) +S(6) 5.992e-08 + SO4-2 5.717e-08 4.827e-08 -7.243 -7.316 -0.073 14.55 + CaSO4 2.753e-09 2.753e-09 -8.560 -8.560 0.000 7.22 + FeSO4 1.147e-13 1.147e-13 -12.941 -12.940 0.000 30.28 + HSO4- 2.578e-14 2.470e-14 -13.589 -13.607 -0.019 40.28 + CaHSO4+ 1.268e-16 1.215e-16 -15.897 -15.916 -0.019 (0) + FeHSO4+ 4.143e-21 3.969e-21 -20.383 -20.401 -0.019 (0) + FeSO4+ 8.055e-30 7.722e-30 -29.094 -29.112 -0.018 (0) + Fe(SO4)2- 8.510e-36 8.154e-36 -35.070 -35.089 -0.019 (0) + FeHSO4+2 1.292e-37 1.089e-37 -36.889 -36.963 -0.074 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -6.43 -10.71 -4.28 CaSO4 + Anhydrite -6.39 -10.70 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -4.47 -7.27 -2.80 CH4 @@ -261,17 +261,17 @@ S(6) 6.030e-08 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -4.32 -8.23 -3.92 FeS Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O + Gypsum -6.16 -10.70 -4.55 CaSO4:2H2O H2(g) -6.72 -9.82 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -8.98 -16.92 -7.94 H2S Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -3.59 -8.23 -4.65 FeS Melanterite -12.98 -15.19 -2.21 FeSO4:7H2O - O2(g) -69.84 -72.73 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + O2(g) -69.82 -72.72 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.08 -12.97 -10.89 FeCO3 - Sulfur -8.19 -3.30 4.88 S + Sulfur -8.18 -3.30 4.88 S **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -303,156 +303,158 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.452e-04 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.242e-04 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 -Gypsum -2.01 -6.60 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.465e-04 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.228e-04 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04 +Gypsum -2.04 -6.58 -4.55 0.000e+00 0 0.000e+00 +Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 7.789e-04 7.789e-04 - Ca 9.242e-04 9.242e-04 + C 7.763e-04 7.763e-04 + Ca 9.228e-04 9.228e-04 Cl 5.000e-04 5.000e-04 - Fe 9.984e-09 9.984e-09 + Fe 1.003e-08 1.003e-08 Na 5.000e-04 5.000e-04 S 5.333e-04 5.333e-04 ----------------------------Description of solution---------------------------- - pH = 8.170 Charge balance - pe = -4.285 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 271 + pH = 8.168 Charge balance + pe = -4.282 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 272 Density (g/cm³) = 0.99719 Volume (L) = 1.00298 - Viscosity (mPa s) = 0.89165 + Viscosity (mPa s) = 0.89179 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.605e-03 + Ionic strength (mol/kgw) = 3.639e-03 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.817e-04 - Total CO2 (mol/kg) = 7.789e-04 + Total alkalinity (eq/kg) = 7.790e-04 + Total CO2 (mol/kg) = 7.763e-04 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 24 Total H = 1.110122e+02 - Total O = 5.551017e+01 + Total O = 5.551016e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.598e-06 1.496e-06 -5.796 -5.825 -0.029 -4.08 - H+ 7.182e-09 6.764e-09 -8.144 -8.170 -0.026 0.00 + OH- 1.593e-06 1.491e-06 -5.798 -5.827 -0.029 -4.08 + H+ 7.210e-09 6.789e-09 -8.142 -8.168 -0.026 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.213e-12 - CH4 2.213e-12 2.215e-12 -11.655 -11.655 0.000 35.46 -C(4) 7.789e-04 - HCO3- 7.540e-04 7.075e-04 -3.123 -3.150 -0.028 24.61 +C(-4) 2.151e-12 + CH4 2.151e-12 2.153e-12 -11.667 -11.667 0.000 35.46 +C(4) 7.763e-04 + HCO3- 7.515e-04 7.049e-04 -3.124 -3.152 -0.028 24.61 CO2 1.075e-05 1.076e-05 -4.968 -4.968 0.000 34.43 - CO3-2 6.329e-06 4.905e-06 -5.199 -5.309 -0.111 -3.82 - CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 1.962e-06 1.842e-06 -5.707 -5.735 -0.027 122.66 - NaHCO3 2.864e-07 2.869e-07 -6.543 -6.542 0.001 31.73 - FeCO3 7.348e-10 7.354e-10 -9.134 -9.133 0.000 (0) - FeHCO3+ 4.720e-10 4.422e-10 -9.326 -9.354 -0.028 (0) + CO3-2 6.289e-06 4.869e-06 -5.201 -5.313 -0.111 -3.82 + CaCO3 5.558e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 1.970e-06 1.849e-06 -5.705 -5.733 -0.027 9.69 + NaHCO3 2.861e-07 2.866e-07 -6.544 -6.543 0.001 31.73 + FeCO3 7.322e-10 7.328e-10 -9.135 -9.135 0.000 (0) + FeHCO3+ 4.722e-10 4.423e-10 -9.326 -9.354 -0.028 (0) (CO2)2 2.124e-12 2.125e-12 -11.673 -11.673 0.000 68.87 -Ca 9.242e-04 - Ca+2 8.716e-04 6.752e-04 -3.060 -3.171 -0.111 -18.05 - CaSO4 4.502e-05 4.506e-05 -4.347 -4.346 0.000 7.50 - CaCO3 5.559e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 - CaHCO3+ 1.962e-06 1.842e-06 -5.707 -5.735 -0.027 122.66 - CaOH+ 1.768e-08 1.656e-08 -7.753 -7.781 -0.028 (0) - CaHSO4+ 2.139e-12 2.003e-12 -11.670 -11.698 -0.028 (0) +Ca 9.228e-04 + Ca+2 8.790e-04 6.802e-04 -3.056 -3.167 -0.111 -18.05 + CaSO4 3.629e-05 3.631e-05 -4.440 -4.440 0.000 7.22 + CaCO3 5.558e-06 5.563e-06 -5.255 -5.255 0.000 -14.60 + CaHCO3+ 1.970e-06 1.849e-06 -5.705 -5.733 -0.027 9.69 + CaOH+ 1.775e-08 1.662e-08 -7.751 -7.779 -0.028 (0) + CaHSO4+ 2.205e-12 2.066e-12 -11.656 -11.685 -0.028 (0) Cl 5.000e-04 - Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10 - FeCl+ 4.312e-12 4.040e-12 -11.365 -11.394 -0.028 (0) - HCl 1.087e-12 1.091e-12 -11.964 -11.962 0.002 (0) - FeCl+2 5.659e-28 4.377e-28 -27.247 -27.359 -0.111 (0) - FeCl2+ 9.762e-31 9.155e-31 -30.010 -30.038 -0.028 (0) - FeCl3 4.283e-35 4.287e-35 -34.368 -34.368 0.000 (0) -Fe(2) 9.984e-09 - Fe+2 8.044e-09 6.251e-09 -8.095 -8.204 -0.110 -22.04 - FeCO3 7.348e-10 7.354e-10 -9.134 -9.133 0.000 (0) - FeHCO3+ 4.720e-10 4.422e-10 -9.326 -9.354 -0.028 (0) - FeSO4 4.168e-10 4.171e-10 -9.380 -9.380 0.000 18.97 - FeOH+ 3.116e-10 2.922e-10 -9.506 -9.534 -0.028 (0) - FeCl+ 4.312e-12 4.040e-12 -11.365 -11.394 -0.028 (0) - Fe(OH)2 3.673e-13 3.676e-13 -12.435 -12.435 0.000 (0) - Fe(OH)3- 2.153e-15 2.019e-15 -14.667 -14.695 -0.028 (0) - FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0) - Fe(HS)2 5.029e-18 5.033e-18 -17.299 -17.298 0.000 (0) - Fe(HS)3- 5.560e-25 5.209e-25 -24.255 -24.283 -0.028 (0) -Fe(3) 3.302e-14 + Cl- 5.000e-04 4.681e-04 -3.301 -3.330 -0.029 18.10 + FeCl+ 4.329e-12 4.054e-12 -11.364 -11.392 -0.028 (0) + HCl 1.091e-12 1.095e-12 -11.962 -11.961 0.002 (0) + FeCl+2 5.726e-28 4.425e-28 -27.242 -27.354 -0.112 (0) + FeCl2+ 9.868e-31 9.252e-31 -30.006 -30.034 -0.028 (0) + FeCl3 4.327e-35 4.331e-35 -34.364 -34.363 0.000 (0) +Fe(2) 1.003e-08 + Fe+2 8.083e-09 6.274e-09 -8.092 -8.202 -0.110 -22.04 + FeCO3 7.322e-10 7.328e-10 -9.135 -9.135 0.000 (0) + FeHCO3+ 4.722e-10 4.423e-10 -9.326 -9.354 -0.028 (0) + FeSO4 4.266e-10 4.270e-10 -9.370 -9.370 0.000 30.28 + FeOH+ 3.117e-10 2.922e-10 -9.506 -9.534 -0.028 (0) + FeCl+ 4.329e-12 4.054e-12 -11.364 -11.392 -0.028 (0) + Fe(OH)2 3.660e-13 3.663e-13 -12.437 -12.436 0.000 (0) + Fe(OH)3- 2.138e-15 2.004e-15 -14.670 -14.698 -0.028 (0) + FeHSO4+ 2.035e-17 1.905e-17 -16.692 -16.720 -0.028 (0) + Fe(HS)2 4.993e-18 4.997e-18 -17.302 -17.301 0.000 (0) + Fe(HS)3- 5.492e-25 5.144e-25 -24.260 -24.289 -0.028 (0) +Fe(3) 3.301e-14 Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0) - Fe(OH)4- 3.957e-15 3.713e-15 -14.403 -14.430 -0.028 (0) - Fe(OH)2+ 1.541e-15 1.446e-15 -14.812 -14.840 -0.028 (0) - FeOH+2 3.819e-20 2.955e-20 -19.418 -19.530 -0.111 (0) - FeSO4+ 1.358e-25 1.274e-25 -24.867 -24.895 -0.028 (0) - Fe+3 5.307e-26 3.096e-26 -25.275 -25.509 -0.234 (0) - Fe(SO4)2- 1.116e-27 1.046e-27 -26.952 -26.981 -0.028 (0) - FeCl+2 5.659e-28 4.377e-28 -27.247 -27.359 -0.111 (0) - FeCl2+ 9.762e-31 9.155e-31 -30.010 -30.038 -0.028 (0) - FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0) - FeCl3 4.283e-35 4.287e-35 -34.368 -34.368 0.000 (0) - Fe2(OH)2+4 6.674e-38 2.350e-38 -37.176 -37.629 -0.453 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -49.440 -50.149 -0.708 (0) -H(0) 2.407e-11 - H2 1.204e-11 1.205e-11 -10.920 -10.919 0.000 28.61 + Fe(OH)4- 3.944e-15 3.699e-15 -14.404 -14.432 -0.028 (0) + Fe(OH)2+ 1.547e-15 1.452e-15 -14.810 -14.838 -0.028 (0) + FeOH+2 3.852e-20 2.976e-20 -19.414 -19.526 -0.112 (0) + FeSO4+ 1.401e-25 1.313e-25 -24.854 -24.882 -0.028 (0) + Fe+3 5.377e-26 3.130e-26 -25.269 -25.504 -0.235 (0) + Fe(SO4)2- 1.174e-27 1.099e-27 -26.930 -26.959 -0.028 (0) + FeCl+2 5.726e-28 4.425e-28 -27.242 -27.354 -0.112 (0) + FeCl2+ 9.868e-31 9.252e-31 -30.006 -30.034 -0.028 (0) + FeHSO4+2 3.103e-33 2.388e-33 -32.508 -32.622 -0.114 (0) + FeCl3 4.327e-35 4.331e-35 -34.364 -34.363 0.000 (0) + Fe2(OH)2+4 6.803e-38 2.384e-38 -37.167 -37.623 -0.455 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -49.429 -50.141 -0.711 (0) +H(0) 2.390e-11 + H2 1.195e-11 1.196e-11 -10.923 -10.922 0.000 28.61 Na 5.000e-04 - Na+ 4.967e-04 4.656e-04 -3.304 -3.332 -0.028 -1.44 - NaSO4- 3.031e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09 - NaHCO3 2.864e-07 2.869e-07 -6.543 -6.542 0.001 31.73 + Na+ 4.980e-04 4.668e-04 -3.303 -3.331 -0.028 -1.44 + NaSO4- 1.675e-06 1.569e-06 -5.776 -5.804 -0.028 16.75 + NaHCO3 2.861e-07 2.866e-07 -6.544 -6.543 0.001 31.73 + Na2SO4 3.568e-13 3.571e-13 -12.448 -12.447 0.000 47.96 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.542 -70.542 0.000 30.40 -S(-2) 1.071e-09 - HS- 1.015e-09 9.505e-10 -8.993 -9.022 -0.029 20.63 - H2S 5.617e-11 5.622e-11 -10.251 -10.250 0.000 36.27 - S-2 2.194e-14 1.697e-14 -13.659 -13.770 -0.111 (0) - Fe(HS)2 5.029e-18 5.033e-18 -17.299 -17.298 0.000 (0) - (H2S)2 1.664e-22 1.665e-22 -21.779 -21.779 0.000 30.09 - Fe(HS)3- 5.560e-25 5.209e-25 -24.255 -24.283 -0.028 (0) + O2 0.000e+00 0.000e+00 -70.518 -70.518 0.000 30.40 +S(-2) 1.066e-09 + HS- 1.010e-09 9.453e-10 -8.996 -9.024 -0.029 20.63 + H2S 5.607e-11 5.612e-11 -10.251 -10.251 0.000 36.27 + S-2 2.176e-14 1.682e-14 -13.662 -13.774 -0.112 (0) + Fe(HS)2 4.993e-18 4.997e-18 -17.302 -17.301 0.000 (0) + (H2S)2 1.658e-22 1.659e-22 -21.780 -21.780 0.000 30.09 + Fe(HS)3- 5.492e-25 5.144e-25 -24.260 -24.289 -0.028 (0) S(6) 5.333e-04 - SO4-2 4.853e-04 3.753e-04 -3.314 -3.426 -0.112 16.58 - CaSO4 4.502e-05 4.506e-05 -4.347 -4.346 0.000 7.50 - NaSO4- 3.031e-06 2.845e-06 -5.518 -5.546 -0.028 -18.09 - FeSO4 4.168e-10 4.171e-10 -9.380 -9.380 0.000 18.97 - HSO4- 2.635e-10 2.468e-10 -9.579 -9.608 -0.028 40.30 - CaHSO4+ 2.139e-12 2.003e-12 -11.670 -11.698 -0.028 (0) - FeHSO4+ 1.980e-17 1.855e-17 -16.703 -16.732 -0.028 (0) - FeSO4+ 1.358e-25 1.274e-25 -24.867 -24.895 -0.028 (0) - Fe(SO4)2- 1.116e-27 1.046e-27 -26.952 -26.981 -0.028 (0) - FeHSO4+2 2.995e-33 2.307e-33 -32.524 -32.637 -0.113 (0) + SO4-2 4.954e-04 3.827e-04 -3.305 -3.417 -0.112 14.60 + CaSO4 3.629e-05 3.631e-05 -4.440 -4.440 0.000 7.22 + NaSO4- 1.675e-06 1.569e-06 -5.776 -5.804 -0.028 16.75 + FeSO4 4.266e-10 4.270e-10 -9.370 -9.370 0.000 30.28 + HSO4- 2.697e-10 2.526e-10 -9.569 -9.598 -0.028 40.30 + CaHSO4+ 2.205e-12 2.066e-12 -11.656 -11.685 -0.028 (0) + Na2SO4 3.568e-13 3.571e-13 -12.448 -12.447 0.000 47.96 + FeHSO4+ 2.035e-17 1.905e-17 -16.692 -16.720 -0.028 (0) + FeSO4+ 1.401e-25 1.313e-25 -24.854 -24.882 -0.028 (0) + Fe(SO4)2- 1.174e-27 1.099e-27 -26.930 -26.959 -0.028 (0) + FeHSO4+2 3.103e-33 2.388e-33 -32.508 -32.622 -0.114 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -2.32 -6.60 -4.28 CaSO4 + Anhydrite -2.27 -6.58 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -8.85 -11.65 -2.80 CH4 + CH4(g) -8.87 -11.67 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 FeS(ppt) -5.14 -9.06 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -2.01 -6.60 -4.58 CaSO4:2H2O + Goethite -0.00 -1.00 -1.00 FeOOH + Gypsum -2.04 -6.58 -4.55 CaSO4:2H2O H2(g) -7.82 -10.92 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.26 -17.19 -7.94 H2S Halite -8.23 -6.66 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 Mackinawite -4.41 -9.06 -4.65 FeS - Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O - Mirabilite -8.85 -10.09 -1.24 Na2SO4:10H2O - O2(g) -67.65 -70.54 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 - Siderite -2.62 -13.51 -10.89 FeCO3 + Melanterite -9.41 -11.62 -2.21 FeSO4:7H2O + Mirabilite -9.37 -10.08 -0.71 Na2SO4:10H2O + O2(g) -67.63 -70.52 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 + Siderite -2.63 -13.52 -10.89 FeCO3 Sulfur -7.36 -2.48 4.88 S - Thenardite -9.79 -10.09 -0.30 Na2SO4 + Thenardite -10.73 -10.08 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -484,156 +486,158 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.401e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.932e-03 -Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 -Gypsum -1.05 -5.64 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.403e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.929e-03 +Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03 +Gypsum -1.06 -5.61 -4.55 0.000e+00 0 0.000e+00 +Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 5.312e-04 5.312e-04 - Ca 2.932e-03 2.932e-03 + C 5.264e-04 5.264e-04 + Ca 2.929e-03 2.929e-03 Cl 2.500e-03 2.500e-03 - Fe 2.155e-08 2.155e-08 + Fe 2.201e-08 2.201e-08 Na 2.500e-03 2.500e-03 S 2.667e-03 2.667e-03 ----------------------------Description of solution---------------------------- - pH = 7.979 Charge balance - pe = -3.966 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 913 - Density (g/cm³) = 0.99754 - Volume (L) = 1.00300 - Viscosity (mPa s) = 0.89303 + pH = 7.974 Charge balance + pe = -3.958 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 921 + Density (g/cm³) = 0.99755 + Volume (L) = 1.00299 + Viscosity (mPa s) = 0.89313 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.219e-02 + Ionic strength (mol/kgw) = 1.251e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 5.303e-04 - Total CO2 (mol/kg) = 5.312e-04 + Total alkalinity (eq/kg) = 5.254e-04 + Total CO2 (mol/kg) = 5.264e-04 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110111e+02 - Total O = 5.551754e+01 + Total O = 5.551753e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.081e-06 9.635e-07 -5.966 -6.016 -0.050 -4.02 - H+ 1.158e-08 1.050e-08 -7.936 -7.979 -0.042 0.00 + OH- 1.071e-06 9.533e-07 -5.970 -6.021 -0.051 -4.02 + H+ 1.172e-08 1.062e-08 -7.931 -7.974 -0.043 0.00 H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07 -C(-4) 2.093e-13 - CH4 2.093e-13 2.099e-13 -12.679 -12.678 0.001 35.46 -C(4) 5.312e-04 - HCO3- 5.077e-04 4.556e-04 -3.294 -3.341 -0.047 24.66 +C(-4) 1.967e-13 + CH4 1.967e-13 1.973e-13 -12.706 -12.705 0.001 35.46 +C(4) 5.264e-04 + HCO3- 5.030e-04 4.507e-04 -3.298 -3.346 -0.048 24.66 CO2 1.074e-05 1.076e-05 -4.969 -4.968 0.001 34.43 - CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CaHCO3+ 3.182e-06 2.861e-06 -5.497 -5.543 -0.046 122.70 - CO3-2 3.139e-06 2.034e-06 -5.503 -5.692 -0.188 -3.63 - NaHCO3 8.629e-07 8.678e-07 -6.064 -6.062 0.002 31.73 - FeHCO3+ 5.724e-10 5.115e-10 -9.242 -9.291 -0.049 (0) - FeCO3 5.463e-10 5.478e-10 -9.263 -9.261 0.001 (0) + CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CaHCO3+ 3.220e-06 2.892e-06 -5.492 -5.539 -0.047 9.73 + CO3-2 3.087e-06 1.991e-06 -5.510 -5.701 -0.190 -3.62 + NaHCO3 8.611e-07 8.661e-07 -6.065 -6.062 0.003 31.73 + FeHCO3+ 5.748e-10 5.130e-10 -9.240 -9.290 -0.049 (0) + FeCO3 5.421e-10 5.436e-10 -9.266 -9.265 0.001 (0) (CO2)2 2.119e-12 2.125e-12 -11.674 -11.673 0.001 68.87 -Ca 2.932e-03 - Ca+2 2.514e-03 1.628e-03 -2.600 -2.788 -0.189 -17.90 - CaSO4 4.092e-04 4.104e-04 -3.388 -3.387 0.001 7.50 - CaCO3 5.548e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 - CaHCO3+ 3.182e-06 2.861e-06 -5.497 -5.543 -0.046 122.70 - CaOH+ 2.878e-08 2.572e-08 -7.541 -7.590 -0.049 (0) - CaHSO4+ 3.171e-11 2.833e-11 -10.499 -10.548 -0.049 (0) +Ca 2.929e-03 + Ca+2 2.580e-03 1.663e-03 -2.588 -2.779 -0.191 -17.89 + CaSO4 3.406e-04 3.411e-04 -3.468 -3.467 0.001 7.22 + CaCO3 5.547e-06 5.563e-06 -5.256 -5.255 0.001 -14.60 + CaHCO3+ 3.220e-06 2.892e-06 -5.492 -5.539 -0.047 9.73 + CaOH+ 2.913e-08 2.599e-08 -7.536 -7.585 -0.049 (0) + CaHSO4+ 3.400e-11 3.034e-11 -10.469 -10.518 -0.049 (0) Cl 2.500e-03 - Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15 - FeCl+ 3.868e-11 3.457e-11 -10.412 -10.461 -0.049 (0) - HCl 7.975e-12 8.070e-12 -11.098 -11.093 0.005 (0) - FeCl+2 1.211e-26 7.808e-27 -25.917 -26.107 -0.191 (0) - FeCl2+ 8.682e-29 7.779e-29 -28.061 -28.109 -0.048 (0) - FeCl3 1.730e-32 1.735e-32 -31.762 -31.761 0.001 (0) -Fe(2) 2.155e-08 - Fe+2 1.719e-08 1.123e-08 -7.765 -7.950 -0.185 -21.90 - FeSO4 2.822e-09 2.830e-09 -8.549 -8.548 0.001 18.97 - FeHCO3+ 5.724e-10 5.115e-10 -9.242 -9.291 -0.049 (0) - FeCO3 5.463e-10 5.478e-10 -9.263 -9.261 0.001 (0) - FeOH+ 3.772e-10 3.380e-10 -9.423 -9.471 -0.048 (0) - FeCl+ 3.868e-11 3.457e-11 -10.412 -10.461 -0.049 (0) - Fe(OH)2 2.730e-13 2.738e-13 -12.564 -12.563 0.001 (0) - Fe(OH)3- 1.081e-15 9.684e-16 -14.966 -15.014 -0.048 (0) - FeHSO4+ 2.186e-16 1.954e-16 -15.660 -15.709 -0.049 (0) - Fe(HS)2 2.784e-18 2.792e-18 -17.555 -17.554 0.001 (0) - Fe(HS)3- 1.797e-25 1.606e-25 -24.745 -24.794 -0.049 (0) + Cl- 2.500e-03 2.228e-03 -2.602 -2.652 -0.050 18.15 + FeCl+ 3.921e-11 3.500e-11 -10.407 -10.456 -0.049 (0) + HCl 8.047e-12 8.146e-12 -11.094 -11.089 0.005 (0) + FeCl+2 1.255e-26 8.051e-27 -25.901 -26.094 -0.193 (0) + FeCl2+ 8.951e-29 8.011e-29 -28.048 -28.096 -0.048 (0) + FeCl3 1.779e-32 1.785e-32 -31.750 -31.748 0.001 (0) +Fe(2) 2.201e-08 + Fe+2 1.750e-08 1.138e-08 -7.757 -7.944 -0.187 -21.90 + FeSO4 2.967e-09 2.976e-09 -8.528 -8.526 0.001 30.28 + FeHCO3+ 5.748e-10 5.130e-10 -9.240 -9.290 -0.049 (0) + FeCO3 5.421e-10 5.436e-10 -9.266 -9.265 0.001 (0) + FeOH+ 3.787e-10 3.390e-10 -9.422 -9.470 -0.048 (0) + FeCl+ 3.921e-11 3.500e-11 -10.407 -10.456 -0.049 (0) + Fe(OH)2 2.709e-13 2.717e-13 -12.567 -12.566 0.001 (0) + Fe(OH)3- 1.062e-15 9.508e-16 -14.974 -15.022 -0.048 (0) + FeHSO4+ 2.326e-16 2.076e-16 -15.633 -15.683 -0.049 (0) + Fe(HS)2 2.741e-18 2.749e-18 -17.562 -17.561 0.001 (0) + Fe(HS)3- 1.746e-25 1.559e-25 -24.758 -24.807 -0.049 (0) Fe(3) 3.263e-14 Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 (0) - Fe(OH)4- 2.664e-15 2.391e-15 -14.574 -14.621 -0.047 (0) - Fe(OH)2+ 2.503e-15 2.246e-15 -14.602 -14.649 -0.047 (0) - FeOH+2 1.105e-19 7.124e-20 -18.957 -19.147 -0.191 (0) - FeSO4+ 2.011e-24 1.802e-24 -23.697 -23.744 -0.048 (0) - Fe+3 2.794e-25 1.159e-25 -24.554 -24.936 -0.382 (0) - Fe(SO4)2- 6.252e-26 5.587e-26 -25.204 -25.253 -0.049 (0) - FeCl+2 1.211e-26 7.808e-27 -25.917 -26.107 -0.191 (0) - FeCl2+ 8.682e-29 7.779e-29 -28.061 -28.109 -0.048 (0) - FeHSO4+2 7.946e-32 5.067e-32 -31.100 -31.295 -0.195 (0) - FeCl3 1.730e-32 1.735e-32 -31.762 -31.761 0.001 (0) - Fe2(OH)2+4 8.262e-37 1.366e-37 -36.083 -36.865 -0.782 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.972 -49.193 -1.221 (0) -H(0) 1.333e-11 - H2 6.663e-12 6.682e-12 -11.176 -11.175 0.001 28.61 + Fe(OH)4- 2.639e-15 2.365e-15 -14.579 -14.626 -0.048 (0) + Fe(OH)2+ 2.533e-15 2.270e-15 -14.596 -14.644 -0.048 (0) + FeOH+2 1.134e-19 7.278e-20 -18.945 -19.138 -0.193 (0) + FeSO4+ 2.156e-24 1.929e-24 -23.666 -23.715 -0.048 (0) + Fe+3 2.910e-25 1.197e-25 -24.536 -24.922 -0.386 (0) + Fe(SO4)2- 6.953e-26 6.206e-26 -25.158 -25.207 -0.049 (0) + FeCl+2 1.255e-26 8.051e-27 -25.901 -26.094 -0.193 (0) + FeCl2+ 8.951e-29 8.011e-29 -28.048 -28.096 -0.048 (0) + FeHSO4+2 8.644e-32 5.485e-32 -31.063 -31.261 -0.198 (0) + FeCl3 1.779e-32 1.785e-32 -31.750 -31.748 0.001 (0) + Fe2(OH)2+4 8.795e-37 1.426e-37 -36.056 -36.846 -0.790 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.935 -49.170 -1.235 (0) +H(0) 1.312e-11 + H2 6.561e-12 6.580e-12 -11.183 -11.182 0.001 28.61 Na 2.500e-03 - Na+ 2.443e-03 2.187e-03 -2.612 -2.660 -0.048 -1.36 - NaSO4- 5.622e-05 5.046e-05 -4.250 -4.297 -0.047 -14.46 - NaHCO3 8.629e-07 8.678e-07 -6.064 -6.062 0.002 31.73 + Na+ 2.467e-03 2.206e-03 -2.608 -2.656 -0.049 -1.36 + NaSO4- 3.191e-05 2.849e-05 -4.496 -4.545 -0.049 17.06 + NaHCO3 8.611e-07 8.661e-07 -6.065 -6.062 0.003 31.73 + Na2SO4 3.057e-11 3.065e-11 -10.515 -10.514 0.001 47.96 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -70.031 -70.030 0.001 30.40 -S(-2) 6.410e-10 - HS- 5.926e-10 5.282e-10 -9.227 -9.277 -0.050 20.68 - H2S 4.837e-11 4.851e-11 -10.315 -10.314 0.001 36.27 - S-2 9.422e-15 6.074e-15 -14.026 -14.217 -0.191 (0) - Fe(HS)2 2.784e-18 2.792e-18 -17.555 -17.554 0.001 (0) - (H2S)2 1.237e-22 1.240e-22 -21.908 -21.907 0.001 30.09 - Fe(HS)3- 1.797e-25 1.606e-25 -24.745 -24.794 -0.049 (0) + O2 0.000e+00 0.000e+00 -70.000 -69.999 0.001 30.40 +S(-2) 6.331e-10 + HS- 5.849e-10 5.206e-10 -9.233 -9.283 -0.051 20.68 + H2S 4.818e-11 4.832e-11 -10.317 -10.316 0.001 36.27 + S-2 9.232e-15 5.923e-15 -14.035 -14.227 -0.193 (0) + Fe(HS)2 2.741e-18 2.749e-18 -17.562 -17.561 0.001 (0) + (H2S)2 1.227e-22 1.230e-22 -21.911 -21.910 0.001 30.09 + Fe(HS)3- 1.746e-25 1.559e-25 -24.758 -24.807 -0.049 (0) S(6) 2.667e-03 - SO4-2 2.201e-03 1.417e-03 -2.657 -2.848 -0.191 18.23 - CaSO4 4.092e-04 4.104e-04 -3.388 -3.387 0.001 7.50 - NaSO4- 5.622e-05 5.046e-05 -4.250 -4.297 -0.047 -14.46 - FeSO4 2.822e-09 2.830e-09 -8.549 -8.548 0.001 18.97 - HSO4- 1.620e-09 1.447e-09 -8.791 -8.839 -0.049 40.35 - CaHSO4+ 3.171e-11 2.833e-11 -10.499 -10.548 -0.049 (0) - FeHSO4+ 2.186e-16 1.954e-16 -15.660 -15.709 -0.049 (0) - FeSO4+ 2.011e-24 1.802e-24 -23.697 -23.744 -0.048 (0) - Fe(SO4)2- 6.252e-26 5.587e-26 -25.204 -25.253 -0.049 (0) - FeHSO4+2 7.946e-32 5.067e-32 -31.100 -31.295 -0.195 (0) + SO4-2 2.294e-03 1.470e-03 -2.639 -2.833 -0.193 14.71 + CaSO4 3.406e-04 3.411e-04 -3.468 -3.467 0.001 7.22 + NaSO4- 3.191e-05 2.849e-05 -4.496 -4.545 -0.049 17.06 + FeSO4 2.967e-09 2.976e-09 -8.528 -8.526 0.001 30.28 + HSO4- 1.700e-09 1.517e-09 -8.770 -8.819 -0.049 40.35 + CaHSO4+ 3.400e-11 3.034e-11 -10.469 -10.518 -0.049 (0) + Na2SO4 3.057e-11 3.065e-11 -10.515 -10.514 0.001 47.96 + FeHSO4+ 2.326e-16 2.076e-16 -15.633 -15.683 -0.049 (0) + FeSO4+ 2.156e-24 1.929e-24 -23.666 -23.715 -0.048 (0) + Fe(SO4)2- 6.953e-26 6.206e-26 -25.158 -25.207 -0.049 (0) + FeHSO4+2 8.644e-32 5.485e-32 -31.063 -31.261 -0.198 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -1.36 -5.64 -4.28 CaSO4 + Anhydrite -1.30 -5.61 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -9.88 -12.68 -2.80 CH4 + CH4(g) -9.90 -12.70 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.33 -9.25 -3.92 FeS - Goethite 0.00 -1.00 -1.00 FeOOH - Gypsum -1.05 -5.64 -4.58 CaSO4:2H2O - H2(g) -8.07 -11.18 -3.10 H2 + FeS(ppt) -5.34 -9.25 -3.92 FeS + Goethite -0.00 -1.00 -1.00 FeOOH + Gypsum -1.06 -5.61 -4.55 CaSO4:2H2O + H2(g) -8.08 -11.18 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.32 -17.26 -7.94 H2S Halite -6.88 -5.31 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.60 -9.25 -4.65 FeS - Melanterite -8.59 -10.80 -2.21 FeSO4:7H2O - Mirabilite -6.93 -8.17 -1.24 Na2SO4:10H2O - O2(g) -67.14 -70.03 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Mackinawite -4.61 -9.25 -4.65 FeS + Melanterite -8.57 -10.78 -2.21 FeSO4:7H2O + Mirabilite -7.44 -8.15 -0.71 Na2SO4:10H2O + O2(g) -67.11 -70.00 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.75 -13.64 -10.89 FeCO3 - Sulfur -7.17 -2.29 4.88 S - Thenardite -7.87 -8.17 -0.30 Na2SO4 + Sulfur -7.17 -2.28 4.88 S + Thenardite -8.80 -8.15 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -665,156 +669,158 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.112e-03 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.552e-03 +CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.115e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.550e-03 Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03 -Gypsum -0.64 -5.22 -4.58 0.000e+00 0 0.000e+00 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 +Gypsum -0.64 -5.19 -4.55 0.000e+00 0 0.000e+00 +Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 4.402e-04 4.402e-04 - Ca 5.553e-03 5.552e-03 + C 4.354e-04 4.354e-04 + Ca 5.550e-03 5.550e-03 Cl 5.000e-03 5.000e-03 - Fe 3.499e-08 3.499e-08 + Fe 3.609e-08 3.609e-08 Na 5.000e-03 5.000e-03 S 5.333e-03 5.333e-03 ----------------------------Description of solution---------------------------- - pH = 7.879 Charge balance - pe = -3.812 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 1657 - Density (g/cm³) = 0.99799 - Volume (L) = 1.00304 - Viscosity (mPa s) = 0.89444 + pH = 7.873 Charge balance + pe = -3.801 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 1674 + Density (g/cm³) = 0.99801 + Volume (L) = 1.00302 + Viscosity (mPa s) = 0.89451 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.237e-02 + Ionic strength (mol/kgw) = 2.316e-02 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 4.382e-04 - Total CO2 (mol/kg) = 4.402e-04 + Total alkalinity (eq/kg) = 4.333e-04 + Total CO2 (mol/kg) = 4.354e-04 Temperature (°C) = 25.00 Electrical balance (eq) = -1.217e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110098e+02 - Total O = 5.552732e+01 + Total O = 5.552730e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 8.902e-07 7.663e-07 -6.051 -6.116 -0.065 -3.97 - H+ 1.491e-08 1.320e-08 -7.826 -7.879 -0.053 0.00 + OH- 8.802e-07 7.560e-07 -6.055 -6.121 -0.066 -3.97 + H+ 1.514e-08 1.338e-08 -7.820 -7.873 -0.054 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07 -C(-4) 7.558e-14 - CH4 7.558e-14 7.597e-14 -13.122 -13.119 0.002 35.46 -C(4) 4.402e-04 - HCO3- 4.163e-04 3.623e-04 -3.381 -3.441 -0.060 24.70 - CO2 1.072e-05 1.076e-05 -4.970 -4.968 0.001 34.43 - CaCO3 5.535e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 - CaHCO3+ 4.119e-06 3.596e-06 -5.385 -5.444 -0.059 122.72 - CO3-2 2.242e-06 1.287e-06 -5.649 -5.890 -0.241 -3.47 - NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.004 31.73 - FeHCO3+ 6.547e-10 5.664e-10 -9.184 -9.247 -0.063 (0) - FeCO3 4.801e-10 4.825e-10 -9.319 -9.316 0.002 (0) +C(-4) 6.972e-14 + CH4 6.972e-14 7.010e-14 -13.157 -13.154 0.002 35.46 +C(4) 4.354e-04 + HCO3- 4.115e-04 3.575e-04 -3.386 -3.447 -0.061 24.71 + CO2 1.072e-05 1.076e-05 -4.970 -4.968 0.002 34.43 + CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 + CaHCO3+ 4.183e-06 3.645e-06 -5.379 -5.438 -0.060 9.75 + CO3-2 2.199e-06 1.253e-06 -5.658 -5.902 -0.244 -3.46 + NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.005 31.73 + FeHCO3+ 6.583e-10 5.683e-10 -9.182 -9.245 -0.064 (0) + FeCO3 4.752e-10 4.777e-10 -9.323 -9.321 0.002 (0) (CO2)2 2.114e-12 2.125e-12 -11.675 -11.673 0.002 68.87 -Ca 5.553e-03 - Ca+2 4.485e-03 2.573e-03 -2.348 -2.590 -0.241 -17.79 - CaSO4 1.058e-03 1.064e-03 -2.975 -2.973 0.002 7.50 - CaCO3 5.535e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 - CaHCO3+ 4.119e-06 3.596e-06 -5.385 -5.444 -0.059 122.72 - CaOH+ 3.737e-08 3.233e-08 -7.427 -7.490 -0.063 (0) - CaHSO4+ 1.067e-10 9.230e-11 -9.972 -10.035 -0.063 (0) +Ca 5.550e-03 + Ca+2 4.643e-03 2.644e-03 -2.333 -2.578 -0.245 -17.79 + CaSO4 8.974e-04 8.996e-04 -3.047 -3.046 0.001 7.22 + CaCO3 5.534e-06 5.563e-06 -5.257 -5.255 0.002 -14.60 + CaHCO3+ 4.183e-06 3.645e-06 -5.379 -5.438 -0.060 9.75 + CaOH+ 3.796e-08 3.277e-08 -7.421 -7.485 -0.064 (0) + CaHSO4+ 1.169e-10 1.009e-10 -9.932 -9.996 -0.064 (0) Cl 5.000e-03 - Cl- 5.000e-03 4.311e-03 -2.301 -2.365 -0.064 18.18 - FeCl+ 1.075e-10 9.302e-11 -9.968 -10.031 -0.063 (0) - HCl 1.919e-11 1.961e-11 -10.717 -10.708 0.010 (0) - FeCl+2 5.272e-26 2.999e-26 -25.278 -25.523 -0.245 (0) - FeCl2+ 6.651e-28 5.776e-28 -27.177 -27.238 -0.061 (0) - FeCl3 2.478e-31 2.490e-31 -30.606 -30.604 0.002 (0) -Fe(2) 3.499e-08 - Fe+2 2.689e-08 1.563e-08 -7.570 -7.806 -0.236 -21.80 - FeSO4 6.427e-09 6.460e-09 -8.192 -8.190 0.002 18.97 - FeHCO3+ 6.547e-10 5.664e-10 -9.184 -9.247 -0.063 (0) - FeCO3 4.801e-10 4.825e-10 -9.319 -9.316 0.002 (0) - FeOH+ 4.309e-10 3.742e-10 -9.366 -9.427 -0.061 (0) - FeCl+ 1.075e-10 9.302e-11 -9.968 -10.031 -0.063 (0) - Fe(OH)2 2.399e-13 2.411e-13 -12.620 -12.618 0.002 (0) - Fe(OH)3- 7.810e-16 6.783e-16 -15.107 -15.169 -0.061 (0) - FeHSO4+ 6.481e-16 5.607e-16 -15.188 -15.251 -0.063 (0) - Fe(HS)2 2.154e-18 2.165e-18 -17.667 -17.664 0.002 (0) - Fe(HS)3- 1.075e-25 9.297e-26 -24.969 -25.032 -0.063 (0) -Fe(3) 3.282e-14 + Cl- 5.000e-03 4.302e-03 -2.301 -2.366 -0.065 18.19 + FeCl+ 1.094e-10 9.442e-11 -9.961 -10.025 -0.064 (0) + HCl 1.939e-11 1.983e-11 -10.712 -10.703 0.010 (0) + FeCl+2 5.522e-26 3.117e-26 -25.258 -25.506 -0.248 (0) + FeCl2+ 6.910e-28 5.990e-28 -27.161 -27.223 -0.062 (0) + FeCl3 2.563e-31 2.577e-31 -30.591 -30.589 0.002 (0) +Fe(2) 3.609e-08 + Fe+2 2.756e-08 1.590e-08 -7.560 -7.799 -0.239 -21.79 + FeSO4 6.860e-09 6.897e-09 -8.164 -8.161 0.002 30.28 + FeHCO3+ 6.583e-10 5.683e-10 -9.182 -9.245 -0.064 (0) + FeCO3 4.752e-10 4.777e-10 -9.323 -9.321 0.002 (0) + FeOH+ 4.332e-10 3.755e-10 -9.363 -9.425 -0.062 (0) + FeCl+ 1.094e-10 9.442e-11 -9.961 -10.025 -0.064 (0) + Fe(OH)2 2.375e-13 2.387e-13 -12.624 -12.622 0.002 (0) + Fe(OH)3- 7.643e-16 6.625e-16 -15.117 -15.179 -0.062 (0) + FeHSO4+ 7.028e-16 6.067e-16 -15.153 -15.217 -0.064 (0) + Fe(HS)2 2.111e-18 2.122e-18 -17.675 -17.673 0.002 (0) + Fe(HS)3- 1.036e-25 8.944e-26 -24.985 -25.048 -0.064 (0) +Fe(3) 3.284e-14 Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0) - Fe(OH)2+ 3.243e-15 2.823e-15 -14.489 -14.549 -0.060 (0) - Fe(OH)4- 2.184e-15 1.901e-15 -14.661 -14.721 -0.060 (0) - FeOH+2 1.979e-19 1.126e-19 -18.703 -18.948 -0.245 (0) - FeSO4+ 6.759e-24 5.870e-24 -23.170 -23.231 -0.061 (0) - Fe+3 6.894e-25 2.304e-25 -24.162 -24.638 -0.476 (0) - Fe(SO4)2- 3.451e-25 2.985e-25 -24.462 -24.525 -0.063 (0) - FeCl+2 5.272e-26 2.999e-26 -25.278 -25.523 -0.245 (0) - FeCl2+ 6.651e-28 5.776e-28 -27.177 -27.238 -0.061 (0) - FeHSO4+2 3.706e-31 2.076e-31 -30.431 -30.683 -0.252 (0) - FeCl3 2.478e-31 2.490e-31 -30.606 -30.604 0.002 (0) - Fe2(OH)2+4 3.468e-36 3.413e-37 -35.460 -36.467 -1.007 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -47.123 -48.696 -1.573 (0) -H(0) 1.031e-11 - H2 5.156e-12 5.183e-12 -11.288 -11.285 0.002 28.61 + Fe(OH)2+ 3.294e-15 2.861e-15 -14.482 -14.543 -0.061 (0) + Fe(OH)4- 2.159e-15 1.876e-15 -14.666 -14.727 -0.061 (0) + FeOH+2 2.050e-19 1.157e-19 -18.688 -18.937 -0.248 (0) + FeSO4+ 7.403e-24 6.417e-24 -23.131 -23.193 -0.062 (0) + Fe+3 7.275e-25 2.399e-25 -24.138 -24.620 -0.482 (0) + Fe(SO4)2- 3.966e-25 3.424e-25 -24.402 -24.465 -0.064 (0) + FeCl+2 5.522e-26 3.117e-26 -25.258 -25.506 -0.248 (0) + FeCl2+ 6.910e-28 5.990e-28 -27.161 -27.223 -0.062 (0) + FeHSO4+2 4.140e-31 2.300e-31 -30.383 -30.638 -0.255 (0) + FeCl3 2.563e-31 2.577e-31 -30.591 -30.589 0.002 (0) + Fe2(OH)2+4 3.782e-36 3.603e-37 -35.422 -36.443 -1.021 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -47.071 -48.667 -1.596 (0) +H(0) 1.010e-11 + H2 5.052e-12 5.079e-12 -11.296 -11.294 0.002 28.61 Na 5.000e-03 - Na+ 4.817e-03 4.179e-03 -2.317 -2.379 -0.062 -1.31 - NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22 - NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.004 31.73 + Na+ 4.894e-03 4.237e-03 -2.310 -2.373 -0.063 -1.31 + NaSO4- 1.051e-04 9.080e-05 -3.978 -4.042 -0.064 17.30 + NaHCO3 1.305e-06 1.319e-06 -5.884 -5.880 0.005 31.73 + Na2SO4 1.867e-10 1.876e-10 -9.729 -9.727 0.002 47.96 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.812 -69.809 0.002 30.40 -S(-2) 5.033e-10 - HS- 4.580e-10 3.943e-10 -9.339 -9.404 -0.065 20.71 - H2S 4.528e-11 4.552e-11 -10.344 -10.342 0.002 36.27 - S-2 6.339e-15 3.607e-15 -14.198 -14.443 -0.245 (0) - Fe(HS)2 2.154e-18 2.165e-18 -17.667 -17.664 0.002 (0) - (H2S)2 1.086e-22 1.092e-22 -21.964 -21.962 0.002 30.09 - Fe(HS)3- 1.075e-25 9.297e-26 -24.969 -25.032 -0.063 (0) + O2 0.000e+00 0.000e+00 -69.777 -69.774 0.002 30.40 +S(-2) 4.956e-10 + HS- 4.506e-10 3.870e-10 -9.346 -9.412 -0.066 20.72 + H2S 4.505e-11 4.529e-11 -10.346 -10.344 0.002 36.27 + S-2 6.188e-15 3.493e-15 -14.208 -14.457 -0.248 (0) + Fe(HS)2 2.111e-18 2.122e-18 -17.675 -17.673 0.002 (0) + (H2S)2 1.075e-22 1.081e-22 -21.969 -21.966 0.002 30.09 + Fe(HS)3- 1.036e-25 8.944e-26 -24.985 -25.048 -0.064 (0) S(6) 5.333e-03 - SO4-2 4.094e-03 2.324e-03 -2.388 -2.634 -0.246 19.46 - CaSO4 1.058e-03 1.064e-03 -2.975 -2.973 0.002 7.50 - NaSO4- 1.816e-04 1.581e-04 -3.741 -3.801 -0.060 -12.22 - FeSO4 6.427e-09 6.460e-09 -8.192 -8.190 0.002 18.97 - HSO4- 3.449e-09 2.984e-09 -8.462 -8.525 -0.063 40.39 - CaHSO4+ 1.067e-10 9.230e-11 -9.972 -10.035 -0.063 (0) - FeHSO4+ 6.481e-16 5.607e-16 -15.188 -15.251 -0.063 (0) - FeSO4+ 6.759e-24 5.870e-24 -23.170 -23.231 -0.061 (0) - Fe(SO4)2- 3.451e-25 2.985e-25 -24.462 -24.525 -0.063 (0) - FeHSO4+2 3.706e-31 2.076e-31 -30.431 -30.683 -0.252 (0) + SO4-2 4.331e-03 2.439e-03 -2.363 -2.613 -0.249 14.79 + CaSO4 8.974e-04 8.996e-04 -3.047 -3.046 0.001 7.22 + NaSO4- 1.051e-04 9.080e-05 -3.978 -4.042 -0.064 17.30 + FeSO4 6.860e-09 6.897e-09 -8.164 -8.161 0.002 30.28 + HSO4- 3.677e-09 3.174e-09 -8.435 -8.498 -0.064 40.39 + Na2SO4 1.867e-10 1.876e-10 -9.729 -9.727 0.002 47.96 + CaHSO4+ 1.169e-10 1.009e-10 -9.932 -9.996 -0.064 (0) + FeHSO4+ 7.028e-16 6.067e-16 -15.153 -15.217 -0.064 (0) + FeSO4+ 7.403e-24 6.417e-24 -23.131 -23.193 -0.062 (0) + Fe(SO4)2- 3.966e-25 3.424e-25 -24.402 -24.465 -0.064 (0) + FeHSO4+2 4.140e-31 2.300e-31 -30.383 -30.638 -0.255 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.95 -5.22 -4.28 CaSO4 + Anhydrite -0.88 -5.19 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.32 -13.12 -2.80 CH4 + CH4(g) -10.35 -13.15 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.42 -9.33 -3.92 FeS + FeS(ppt) -5.42 -9.34 -3.92 FeS Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O - H2(g) -8.18 -11.29 -3.10 H2 + Gypsum -0.64 -5.19 -4.55 CaSO4:2H2O + H2(g) -8.19 -11.29 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.35 -17.28 -7.94 H2S + H2S(g) -9.35 -17.29 -7.94 H2S Halite -6.31 -4.74 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.68 -9.33 -4.65 FeS - Melanterite -8.23 -10.44 -2.21 FeSO4:7H2O - Mirabilite -6.15 -7.39 -1.24 Na2SO4:10H2O - O2(g) -66.92 -69.81 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 + Mackinawite -4.69 -9.34 -4.65 FeS + Melanterite -8.20 -10.41 -2.21 FeSO4:7H2O + Mirabilite -6.65 -7.36 -0.71 Na2SO4:10H2O + O2(g) -66.88 -69.77 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 Siderite -2.81 -13.70 -10.89 FeCO3 - Sulfur -7.09 -2.21 4.88 S - Thenardite -7.09 -7.39 -0.30 Na2SO4 + Sulfur -7.08 -2.20 4.88 S + Thenardite -8.01 -7.36 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -847,155 +853,157 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.002e+01 1.583e-02 -Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.617e-02 -Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 -Gypsum -0.03 -4.61 -4.58 0.000e+00 0 0.000e+00 -Pyrite 0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 +Calcite 0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.616e-02 +Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03 +Gypsum -0.01 -4.56 -4.55 0.000e+00 0 0.000e+00 +Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.341e-04 3.340e-04 - Ca 1.617e-02 1.617e-02 + C 3.304e-04 3.304e-04 + Ca 1.616e-02 1.616e-02 Cl 1.500e-02 1.500e-02 - Fe 8.228e-08 8.227e-08 + Fe 8.610e-08 8.609e-08 Na 1.500e-02 1.500e-02 S 1.600e-02 1.600e-02 ----------------------------Description of solution---------------------------- - pH = 7.722 Charge balance - pe = -3.572 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 4332 - Density (g/cm³) = 0.99980 - Volume (L) = 1.00321 - Viscosity (mPa s) = 0.89930 + pH = 7.715 Charge balance + pe = -3.559 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 4388 + Density (g/cm³) = 0.99986 + Volume (L) = 1.00315 + Viscosity (mPa s) = 0.89941 Activity of water = 0.999 - Ionic strength (mol/kgw) = 6.003e-02 + Ionic strength (mol/kgw) = 6.301e-02 Mass of water (kg) = 9.999e-01 - Total alkalinity (eq/kg) = 3.310e-04 - Total CO2 (mol/kg) = 3.341e-04 + Total alkalinity (eq/kg) = 3.273e-04 + Total CO2 (mol/kg) = 3.304e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.211e-09 + Electrical balance (eq) = -1.213e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 Total H = 1.110044e+02 - Total O = 5.556705e+01 + Total O = 5.556704e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.668e-07 5.327e-07 -6.176 -6.274 -0.097 -3.84 - H+ 2.243e-08 1.898e-08 -7.649 -7.722 -0.072 0.00 + OH- 6.592e-07 5.244e-07 -6.181 -6.280 -0.099 -3.83 + H+ 2.284e-08 1.928e-08 -7.641 -7.715 -0.073 0.00 H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07 -C(-4) 1.646e-14 - CH4 1.646e-14 1.669e-14 -13.784 -13.778 0.006 35.46 -C(4) 3.341e-04 - HCO3- 3.078e-04 2.519e-04 -3.512 -3.599 -0.087 24.82 +C(-4) 1.474e-14 + CH4 1.474e-14 1.496e-14 -13.831 -13.825 0.006 35.46 +C(4) 3.304e-04 + HCO3- 3.041e-04 2.480e-04 -3.517 -3.606 -0.089 24.83 CO2 1.066e-05 1.076e-05 -4.972 -4.968 0.004 34.43 - CaHCO3+ 6.277e-06 5.170e-06 -5.202 -5.286 -0.084 122.77 - CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 - NaHCO3 2.424e-06 2.492e-06 -5.615 -5.603 0.012 31.73 - CO3-2 1.388e-06 6.223e-07 -5.858 -6.206 -0.348 -3.08 - FeHCO3+ 8.315e-10 6.740e-10 -9.080 -9.171 -0.091 (0) - FeCO3 3.940e-10 3.995e-10 -9.405 -9.399 0.006 (0) - (CO2)2 2.096e-12 2.125e-12 -11.679 -11.673 0.006 68.87 -Ca 1.617e-02 - Ca+2 1.182e-02 5.322e-03 -1.927 -2.274 -0.347 -17.57 - CaSO4 4.337e-03 4.397e-03 -2.363 -2.357 0.006 7.50 - CaHCO3+ 6.277e-06 5.170e-06 -5.202 -5.286 -0.084 122.77 - CaCO3 5.487e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 - CaOH+ 5.734e-08 4.648e-08 -7.242 -7.333 -0.091 (0) - CaHSO4+ 6.768e-10 5.486e-10 -9.170 -9.261 -0.091 (0) + CaHCO3+ 6.397e-06 5.252e-06 -5.194 -5.280 -0.086 9.80 + CaCO3 5.483e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 + NaHCO3 2.446e-06 2.518e-06 -5.611 -5.599 0.013 31.73 + CO3-2 1.364e-06 6.031e-07 -5.865 -6.220 -0.354 -3.06 + FeHCO3+ 8.360e-10 6.753e-10 -9.078 -9.170 -0.093 (0) + FeCO3 3.884e-10 3.940e-10 -9.411 -9.404 0.006 (0) + (CO2)2 2.095e-12 2.125e-12 -11.679 -11.673 0.006 68.87 +Ca 1.616e-02 + Ca+2 1.235e-02 5.491e-03 -1.908 -2.260 -0.352 -17.56 + CaSO4 3.798e-03 3.823e-03 -2.420 -2.418 0.003 7.22 + CaHCO3+ 6.397e-06 5.252e-06 -5.194 -5.280 -0.086 9.80 + CaCO3 5.483e-06 5.563e-06 -5.261 -5.255 0.006 -14.60 + CaOH+ 5.845e-08 4.721e-08 -7.233 -7.326 -0.093 (0) + CaHSO4+ 7.646e-10 6.177e-10 -9.117 -9.209 -0.093 (0) Cl 1.500e-02 - Cl- 1.500e-02 1.203e-02 -1.824 -1.920 -0.096 18.27 - FeCl+ 5.484e-10 4.446e-10 -9.261 -9.352 -0.091 (0) - HCl 7.420e-11 7.870e-11 -10.130 -10.104 0.026 (0) - FeCl+2 5.659e-25 2.491e-25 -24.247 -24.604 -0.356 (0) - FeCl2+ 1.644e-26 1.339e-26 -25.784 -25.873 -0.089 (0) - FeCl3 1.589e-29 1.611e-29 -28.799 -28.793 0.006 (0) -Fe(2) 8.228e-08 - Fe+2 5.815e-08 2.676e-08 -7.235 -7.573 -0.337 -21.59 - FeSO4 2.181e-08 2.211e-08 -7.661 -7.655 0.006 18.97 - FeHCO3+ 8.315e-10 6.740e-10 -9.080 -9.171 -0.091 (0) - FeCl+ 5.484e-10 4.446e-10 -9.261 -9.352 -0.091 (0) - FeOH+ 5.468e-10 4.454e-10 -9.262 -9.351 -0.089 (0) - FeCO3 3.940e-10 3.995e-10 -9.405 -9.399 0.006 (0) - Fe(OH)2 1.968e-13 1.995e-13 -12.706 -12.700 0.006 (0) - FeHSO4+ 3.403e-15 2.759e-15 -14.468 -14.559 -0.091 (0) - Fe(OH)3- 4.789e-16 3.901e-16 -15.320 -15.409 -0.089 (0) - Fe(HS)2 1.462e-18 1.482e-18 -17.835 -17.829 0.006 (0) - Fe(HS)3- 4.963e-26 4.023e-26 -25.304 -25.395 -0.091 (0) -Fe(3) 3.371e-14 - Fe(OH)3 2.714e-14 2.752e-14 -13.566 -13.560 0.006 (0) - Fe(OH)2+ 4.960e-15 4.058e-15 -14.305 -14.392 -0.087 (0) - Fe(OH)4- 1.614e-15 1.321e-15 -14.792 -14.879 -0.087 (0) - FeOH+2 5.291e-19 2.329e-19 -18.276 -18.633 -0.356 (0) - FeSO4+ 4.287e-23 3.492e-23 -22.368 -22.457 -0.089 (0) - Fe(SO4)2- 4.378e-24 3.549e-24 -23.359 -23.450 -0.091 (0) - Fe+3 3.077e-24 6.853e-25 -23.512 -24.164 -0.652 (0) - FeCl+2 5.659e-25 2.491e-25 -24.247 -24.604 -0.356 (0) - FeCl2+ 1.644e-26 1.339e-26 -25.784 -25.873 -0.089 (0) - FeCl3 1.589e-29 1.611e-29 -28.799 -28.793 0.006 (0) - FeHSO4+2 4.110e-30 1.775e-30 -29.386 -29.751 -0.365 (0) - Fe2(OH)2+4 4.199e-35 1.460e-36 -34.377 -35.836 -1.459 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.628 -47.907 -2.280 (0) -H(0) 6.997e-12 - H2 3.499e-12 3.547e-12 -11.456 -11.450 0.006 28.61 + Cl- 1.500e-02 1.199e-02 -1.824 -1.921 -0.097 18.28 + FeCl+ 5.578e-10 4.506e-10 -9.254 -9.346 -0.093 (0) + HCl 7.484e-11 7.961e-11 -10.126 -10.099 0.027 (0) + FeCl+2 5.992e-25 2.600e-25 -24.222 -24.585 -0.363 (0) + FeCl2+ 1.715e-26 1.392e-26 -25.766 -25.856 -0.091 (0) + FeCl3 1.644e-29 1.668e-29 -28.784 -28.778 0.006 (0) +Fe(2) 8.610e-08 + Fe+2 5.994e-08 2.723e-08 -7.222 -7.565 -0.343 -21.58 + FeSO4 2.383e-08 2.417e-08 -7.623 -7.617 0.006 30.28 + FeHCO3+ 8.360e-10 6.753e-10 -9.078 -9.170 -0.093 (0) + FeCl+ 5.578e-10 4.506e-10 -9.254 -9.346 -0.093 (0) + FeOH+ 5.498e-10 4.462e-10 -9.260 -9.350 -0.091 (0) + FeCO3 3.884e-10 3.940e-10 -9.411 -9.404 0.006 (0) + Fe(OH)2 1.939e-13 1.968e-13 -12.712 -12.706 0.006 (0) + FeHSO4+ 3.793e-15 3.064e-15 -14.421 -14.514 -0.093 (0) + Fe(OH)3- 4.667e-16 3.788e-16 -15.331 -15.422 -0.091 (0) + Fe(HS)2 1.421e-18 1.442e-18 -17.847 -17.841 0.006 (0) + Fe(HS)3- 4.738e-26 3.827e-26 -25.324 -25.417 -0.093 (0) +Fe(3) 3.377e-14 + Fe(OH)3 2.712e-14 2.752e-14 -13.567 -13.560 0.006 (0) + Fe(OH)2+ 5.055e-15 4.122e-15 -14.296 -14.385 -0.089 (0) + Fe(OH)4- 1.594e-15 1.300e-15 -14.797 -14.886 -0.089 (0) + FeOH+2 5.537e-19 2.403e-19 -18.257 -18.619 -0.363 (0) + FeSO4+ 4.843e-23 3.931e-23 -22.315 -22.406 -0.091 (0) + Fe(SO4)2- 5.314e-24 4.293e-24 -23.275 -23.367 -0.093 (0) + Fe+3 3.294e-24 7.182e-25 -23.482 -24.144 -0.661 (0) + FeCl+2 5.992e-25 2.600e-25 -24.222 -24.585 -0.363 (0) + FeCl2+ 1.715e-26 1.392e-26 -25.766 -25.856 -0.091 (0) + FeCl3 1.644e-29 1.668e-29 -28.784 -28.778 0.006 (0) + FeHSO4+2 4.766e-30 2.030e-30 -29.322 -29.693 -0.371 (0) + Fe2(OH)2+4 4.726e-35 1.554e-36 -34.325 -35.809 -1.483 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.556 -47.873 -2.317 (0) +H(0) 6.803e-12 + H2 3.401e-12 3.451e-12 -11.468 -11.462 0.006 28.61 Na 1.500e-02 - Na+ 1.395e-02 1.136e-02 -1.855 -1.945 -0.089 -1.18 - NaSO4- 1.049e-03 8.593e-04 -2.979 -3.066 -0.087 -7.84 - NaHCO3 2.424e-06 2.492e-06 -5.615 -5.603 0.012 31.73 + Na+ 1.437e-02 1.166e-02 -1.843 -1.933 -0.091 -1.18 + NaSO4- 6.328e-04 5.113e-04 -3.199 -3.291 -0.093 17.91 + NaHCO3 2.446e-06 2.518e-06 -5.611 -5.599 0.013 31.73 + Na2SO4 2.870e-09 2.907e-09 -8.542 -8.537 0.006 47.96 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.487 -69.481 0.006 30.40 -S(-2) 3.528e-10 - HS- 3.120e-10 2.493e-10 -9.506 -9.603 -0.097 20.80 - H2S 4.081e-11 4.137e-11 -10.389 -10.383 0.006 36.27 - S-2 3.604e-15 1.586e-15 -14.443 -14.800 -0.356 (0) - Fe(HS)2 1.462e-18 1.482e-18 -17.835 -17.829 0.006 (0) - (H2S)2 8.897e-23 9.020e-23 -22.051 -22.045 0.006 30.09 - Fe(HS)3- 4.963e-26 4.023e-26 -25.304 -25.395 -0.091 (0) + O2 0.000e+00 0.000e+00 -69.446 -69.439 0.006 30.40 +S(-2) 3.469e-10 + HS- 3.064e-10 2.437e-10 -9.514 -9.613 -0.099 20.81 + H2S 4.050e-11 4.109e-11 -10.393 -10.386 0.006 36.27 + S-2 3.519e-15 1.527e-15 -14.454 -14.816 -0.363 (0) + Fe(HS)2 1.421e-18 1.442e-18 -17.847 -17.841 0.006 (0) + (H2S)2 8.769e-23 8.897e-23 -22.057 -22.051 0.006 30.09 + Fe(HS)3- 4.738e-26 3.827e-26 -25.324 -25.417 -0.093 (0) S(6) 1.600e-02 - SO4-2 1.062e-02 4.647e-03 -1.974 -2.333 -0.359 22.36 - CaSO4 4.337e-03 4.397e-03 -2.363 -2.357 0.006 7.50 - NaSO4- 1.049e-03 8.593e-04 -2.979 -3.066 -0.087 -7.84 - FeSO4 2.181e-08 2.211e-08 -7.661 -7.655 0.006 18.97 - HSO4- 1.058e-08 8.575e-09 -7.976 -8.067 -0.091 40.47 - CaHSO4+ 6.768e-10 5.486e-10 -9.170 -9.261 -0.091 (0) - FeHSO4+ 3.403e-15 2.759e-15 -14.468 -14.559 -0.091 (0) - FeSO4+ 4.287e-23 3.492e-23 -22.368 -22.457 -0.089 (0) - Fe(SO4)2- 4.378e-24 3.549e-24 -23.359 -23.450 -0.091 (0) - FeHSO4+2 4.110e-30 1.775e-30 -29.386 -29.751 -0.365 (0) + SO4-2 1.157e-02 4.991e-03 -1.937 -2.302 -0.365 15.00 + CaSO4 3.798e-03 3.823e-03 -2.420 -2.418 0.003 7.22 + NaSO4- 6.328e-04 5.113e-04 -3.199 -3.291 -0.093 17.91 + FeSO4 2.383e-08 2.417e-08 -7.623 -7.617 0.006 30.28 + HSO4- 1.158e-08 9.357e-09 -7.936 -8.029 -0.093 40.48 + Na2SO4 2.870e-09 2.907e-09 -8.542 -8.537 0.006 47.96 + CaHSO4+ 7.646e-10 6.177e-10 -9.117 -9.209 -0.093 (0) + FeHSO4+ 3.793e-15 3.064e-15 -14.421 -14.514 -0.093 (0) + FeSO4+ 4.843e-23 3.931e-23 -22.315 -22.406 -0.091 (0) + Fe(SO4)2- 5.314e-24 4.293e-24 -23.275 -23.367 -0.093 (0) + FeHSO4+2 4.766e-30 2.030e-30 -29.322 -29.693 -0.371 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.33 -4.61 -4.28 CaSO4 + Anhydrite -0.25 -4.56 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -10.98 -13.78 -2.80 CH4 + CH4(g) -11.02 -13.83 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.54 -9.45 -3.92 FeS - Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum -0.03 -4.61 -4.58 CaSO4:2H2O - H2(g) -8.35 -11.45 -3.10 H2 + FeS(ppt) -5.55 -9.46 -3.92 FeS + Goethite 0.00 -1.00 -1.00 FeOOH + Gypsum -0.01 -4.56 -4.55 CaSO4:2H2O + H2(g) -8.36 -11.46 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - H2S(g) -9.39 -17.32 -7.94 H2S - Halite -5.43 -3.86 1.57 NaCl + H2S(g) -9.39 -17.33 -7.94 H2S + Halite -5.42 -3.85 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.81 -9.45 -4.65 FeS - Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O - Mirabilite -4.99 -6.23 -1.24 Na2SO4:10H2O - O2(g) -66.59 -69.48 -2.89 O2 - Pyrite 0.00 -18.48 -18.48 FeS2 + Mackinawite -4.82 -9.46 -4.65 FeS + Melanterite -7.66 -9.87 -2.21 FeSO4:7H2O + Mirabilite -5.47 -6.17 -0.71 Na2SO4:10H2O + O2(g) -66.55 -69.44 -2.89 O2 + Pyrite -0.00 -18.48 -18.48 FeS2 Siderite -2.89 -13.78 -10.89 FeCO3 - Sulfur -6.97 -2.08 4.88 S - Thenardite -5.92 -6.22 -0.30 Na2SO4 + Sulfur -6.96 -2.07 4.88 S + Thenardite -6.82 -6.17 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1030,153 +1038,155 @@ Phase SI log IAP log K(T, P) Initial Final Delta CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.650e-02 Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.683e-02 Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02 -Gypsum 0.00 -4.58 -4.58 0.000e+00 8.976e-03 8.976e-03 -Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 +Gypsum 0.00 -4.55 -4.55 0.000e+00 9.408e-03 9.408e-03 +Pyrite 0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02 -----------------------------Solution composition------------------------------ Elements Molality Moles - C 3.317e-04 3.315e-04 - Ca 1.786e-02 1.786e-02 + C 3.312e-04 3.310e-04 + Ca 1.743e-02 1.742e-02 Cl 2.501e-02 2.500e-02 - Fe 9.033e-08 9.029e-08 + Fe 9.233e-08 9.228e-08 Na 2.501e-02 2.500e-02 - S 1.770e-02 1.769e-02 + S 1.727e-02 1.726e-02 ----------------------------Description of solution---------------------------- - pH = 7.709 Charge balance - pe = -3.556 Adjusted to redox equilibrium - Specific Conductance (µS/cm, 25°C) = 5635 + pH = 7.708 Charge balance + pe = -3.549 Adjusted to redox equilibrium + Specific Conductance (µS/cm, 25°C) = 5642 Density (g/cm³) = 1.00044 - Volume (L) = 1.00301 - Viscosity (mPa s) = 0.90054 + Volume (L) = 1.00294 + Viscosity (mPa s) = 0.90027 Activity of water = 0.999 - Ionic strength (mol/kgw) = 7.442e-02 - Mass of water (kg) = 9.996e-01 - Total alkalinity (eq/kg) = 3.286e-04 - Total CO2 (mol/kg) = 3.317e-04 + Ionic strength (mol/kgw) = 7.674e-02 + Mass of water (kg) = 9.995e-01 + Total alkalinity (eq/kg) = 3.281e-04 + Total CO2 (mol/kg) = 3.312e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.182e-09 + Electrical balance (eq) = -1.171e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 25 - Total H = 1.109632e+02 - Total O = 5.555319e+01 + Total H = 1.109615e+02 + Total O = 5.555060e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.607e-07 5.177e-07 -6.180 -6.286 -0.106 -3.80 - H+ 2.331e-08 1.952e-08 -7.632 -7.709 -0.077 0.00 + OH- 6.597e-07 5.155e-07 -6.181 -6.288 -0.107 -3.79 + H+ 2.345e-08 1.961e-08 -7.630 -7.708 -0.078 0.00 H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07 -C(-4) 1.539e-14 - CH4 1.539e-14 1.566e-14 -13.813 -13.805 0.007 35.46 -C(4) 3.317e-04 - HCO3- 3.038e-04 2.448e-04 -3.517 -3.611 -0.094 24.86 +C(-4) 1.416e-14 + CH4 1.416e-14 1.442e-14 -13.849 -13.841 0.008 35.46 +C(4) 3.312e-04 + HCO3- 3.031e-04 2.437e-04 -3.518 -3.613 -0.095 24.87 CO2 1.064e-05 1.076e-05 -4.973 -4.968 0.005 34.43 - CaHCO3+ 6.550e-06 5.318e-06 -5.184 -5.274 -0.090 122.78 - CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60 - NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73 - CO3-2 1.394e-06 5.880e-07 -5.856 -6.231 -0.375 -2.97 - FeHCO3+ 8.620e-10 6.880e-10 -9.064 -9.162 -0.098 (0) - FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) - (CO2)2 2.089e-12 2.125e-12 -11.680 -11.673 0.007 68.87 -Ca 1.786e-02 - Ca+2 1.327e-02 5.632e-03 -1.877 -2.249 -0.372 -17.52 - CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - CaHCO3+ 6.550e-06 5.318e-06 -5.184 -5.274 -0.090 122.78 - CaCO3 5.469e-06 5.563e-06 -5.262 -5.255 0.007 -14.60 - CaOH+ 5.990e-08 4.781e-08 -7.223 -7.320 -0.098 (0) - CaHSO4+ 7.500e-10 5.986e-10 -9.125 -9.223 -0.098 (0) + CaHCO3+ 6.592e-06 5.341e-06 -5.181 -5.272 -0.091 9.82 + CaCO3 5.466e-06 5.563e-06 -5.262 -5.255 0.008 -14.60 + NaHCO3 3.928e-06 4.069e-06 -5.406 -5.390 0.015 31.73 + CO3-2 1.395e-06 5.829e-07 -5.855 -6.234 -0.379 -2.95 + FeHCO3+ 8.587e-10 6.839e-10 -9.066 -9.165 -0.099 (0) + FeCO3 3.855e-10 3.923e-10 -9.414 -9.406 0.008 (0) + (CO2)2 2.088e-12 2.125e-12 -11.680 -11.673 0.008 68.87 +Ca 1.743e-02 + Ca+2 1.350e-02 5.681e-03 -1.870 -2.246 -0.376 -17.51 + CaSO4 3.923e-03 3.954e-03 -2.406 -2.403 0.003 7.22 + CaHCO3+ 6.592e-06 5.341e-06 -5.181 -5.272 -0.091 9.82 + CaCO3 5.466e-06 5.563e-06 -5.262 -5.255 0.008 -14.60 + CaOH+ 6.030e-08 4.802e-08 -7.220 -7.319 -0.099 (0) + CaHSO4+ 8.159e-10 6.497e-10 -9.088 -9.187 -0.099 (0) Cl 2.501e-02 - Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30 - FeCl+ 9.575e-10 7.642e-10 -9.019 -9.117 -0.098 (0) - HCl 1.232e-10 1.325e-10 -9.910 -9.878 0.032 (0) - FeCl+2 1.076e-24 4.440e-25 -23.968 -24.353 -0.384 (0) - FeCl2+ 4.874e-26 3.906e-26 -25.312 -25.408 -0.096 (0) - FeCl3 7.564e-29 7.694e-29 -28.121 -28.114 0.007 (0) -Fe(2) 9.033e-08 - Fe+2 6.467e-08 2.811e-08 -7.189 -7.551 -0.362 -21.54 - FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97 - FeCl+ 9.575e-10 7.642e-10 -9.019 -9.117 -0.098 (0) - FeHCO3+ 8.620e-10 6.880e-10 -9.064 -9.162 -0.098 (0) - FeOH+ 5.671e-10 4.546e-10 -9.246 -9.342 -0.096 (0) - FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007 (0) - Fe(OH)2 1.945e-13 1.979e-13 -12.711 -12.704 0.007 (0) - FeHSO4+ 3.743e-15 2.987e-15 -14.427 -14.525 -0.098 (0) - Fe(OH)3- 4.692e-16 3.761e-16 -15.329 -15.425 -0.096 (0) - Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0) - Fe(HS)3- 4.801e-26 3.832e-26 -25.319 -25.417 -0.098 (0) -Fe(3) 3.381e-14 - Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0) - Fe(OH)2+ 5.180e-15 4.174e-15 -14.286 -14.379 -0.094 (0) - Fe(OH)4- 1.592e-15 1.283e-15 -14.798 -14.892 -0.094 (0) - FeOH+2 5.972e-19 2.465e-19 -18.224 -18.608 -0.384 (0) - FeSO4+ 4.755e-23 3.811e-23 -22.323 -22.419 -0.096 (0) - Fe(SO4)2- 4.865e-24 3.883e-24 -23.313 -23.411 -0.098 (0) - Fe+3 3.682e-24 7.463e-25 -23.434 -24.127 -0.693 (0) - FeCl+2 1.076e-24 4.440e-25 -23.968 -24.353 -0.384 (0) - FeCl2+ 4.874e-26 3.906e-26 -25.312 -25.408 -0.096 (0) - FeCl3 7.564e-29 7.694e-29 -28.121 -28.114 0.007 (0) - FeHSO4+2 4.910e-30 1.993e-30 -29.309 -29.701 -0.392 (0) - Fe2(OH)2+4 6.031e-35 1.635e-36 -34.220 -35.786 -1.567 (0) - Fe3(OH)4+5 0.000e+00 0.000e+00 -45.398 -47.846 -2.448 (0) -H(0) 6.862e-12 - H2 3.431e-12 3.490e-12 -11.465 -11.457 0.007 28.61 + Cl- 2.501e-02 1.964e-02 -1.602 -1.707 -0.105 18.30 + FeCl+ 9.554e-10 7.609e-10 -9.020 -9.119 -0.099 (0) + HCl 1.231e-10 1.327e-10 -9.910 -9.877 0.033 (0) + FeCl+2 1.097e-24 4.486e-25 -23.960 -24.348 -0.388 (0) + FeCl2+ 4.922e-26 3.936e-26 -25.308 -25.405 -0.097 (0) + FeCl3 7.597e-29 7.732e-29 -28.119 -28.112 0.008 (0) +Fe(2) 9.233e-08 + Fe+2 6.510e-08 2.806e-08 -7.186 -7.552 -0.366 -21.53 + FeSO4 2.446e-08 2.489e-08 -7.612 -7.604 0.008 30.28 + FeCl+ 9.554e-10 7.609e-10 -9.020 -9.119 -0.099 (0) + FeHCO3+ 8.587e-10 6.839e-10 -9.066 -9.165 -0.099 (0) + FeOH+ 5.651e-10 4.519e-10 -9.248 -9.345 -0.097 (0) + FeCO3 3.855e-10 3.923e-10 -9.414 -9.406 0.008 (0) + Fe(OH)2 1.924e-13 1.959e-13 -12.716 -12.708 0.008 (0) + FeHSO4+ 4.029e-15 3.209e-15 -14.395 -14.494 -0.099 (0) + Fe(OH)3- 4.634e-16 3.706e-16 -15.334 -15.431 -0.097 (0) + Fe(HS)2 1.404e-18 1.429e-18 -17.853 -17.845 0.008 (0) + Fe(HS)3- 4.669e-26 3.718e-26 -25.331 -25.430 -0.099 (0) +Fe(3) 3.383e-14 + Fe(OH)3 2.702e-14 2.750e-14 -13.568 -13.561 0.008 (0) + Fe(OH)2+ 5.214e-15 4.192e-15 -14.283 -14.378 -0.095 (0) + Fe(OH)4- 1.589e-15 1.277e-15 -14.799 -14.894 -0.095 (0) + FeOH+2 6.081e-19 2.486e-19 -18.216 -18.604 -0.388 (0) + FeSO4+ 5.173e-23 4.136e-23 -22.286 -22.383 -0.097 (0) + Fe(SO4)2- 5.669e-24 4.515e-24 -23.246 -23.345 -0.099 (0) + Fe+3 3.781e-24 7.561e-25 -23.422 -24.121 -0.699 (0) + FeCl+2 1.097e-24 4.486e-25 -23.960 -24.348 -0.388 (0) + FeCl2+ 4.922e-26 3.936e-26 -25.308 -25.405 -0.097 (0) + FeCl3 7.597e-29 7.732e-29 -28.119 -28.112 0.008 (0) + FeHSO4+2 5.401e-30 2.172e-30 -29.268 -29.663 -0.396 (0) + Fe2(OH)2+4 6.359e-35 1.664e-36 -34.197 -35.779 -1.582 (0) + Fe3(OH)4+5 0.000e+00 0.000e+00 -45.364 -47.836 -2.472 (0) +H(0) 6.718e-12 + H2 3.359e-12 3.419e-12 -11.474 -11.466 0.008 28.61 Na 2.501e-02 - Na+ 2.325e-02 1.865e-02 -1.633 -1.729 -0.096 -1.15 - NaSO4- 1.753e-03 1.414e-03 -2.756 -2.850 -0.093 -6.75 - NaHCO3 3.843e-06 3.977e-06 -5.415 -5.400 0.015 31.73 + Na+ 2.395e-02 1.917e-02 -1.621 -1.717 -0.097 -1.14 + NaSO4- 1.055e-03 8.402e-04 -2.977 -3.076 -0.099 18.08 + NaHCO3 3.928e-06 4.069e-06 -5.406 -5.390 0.015 31.73 + Na2SO4 7.731e-09 7.853e-09 -8.112 -8.105 0.007 47.96 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -69.474 -69.467 0.007 30.40 -S(-2) 3.484e-10 - HS- 3.079e-10 2.413e-10 -9.512 -9.617 -0.106 20.83 - H2S 4.049e-11 4.119e-11 -10.393 -10.385 0.007 36.27 - S-2 3.617e-15 1.493e-15 -14.442 -14.826 -0.384 (0) - Fe(HS)2 1.434e-18 1.458e-18 -17.844 -17.836 0.007 (0) - (H2S)2 8.789e-23 8.941e-23 -22.056 -22.049 0.007 30.09 - Fe(HS)3- 4.801e-26 3.832e-26 -25.319 -25.417 -0.098 (0) -S(6) 1.770e-02 - SO4-2 1.136e-02 4.657e-03 -1.945 -2.332 -0.387 23.18 - CaSO4 4.585e-03 4.664e-03 -2.339 -2.331 0.007 7.50 - NaSO4- 1.753e-03 1.414e-03 -2.756 -2.850 -0.093 -6.75 - FeSO4 2.288e-08 2.328e-08 -7.641 -7.633 0.007 18.97 - HSO4- 1.108e-08 8.840e-09 -7.956 -8.054 -0.098 40.50 - CaHSO4+ 7.500e-10 5.986e-10 -9.125 -9.223 -0.098 (0) - FeHSO4+ 3.743e-15 2.987e-15 -14.427 -14.525 -0.098 (0) - FeSO4+ 4.755e-23 3.811e-23 -22.323 -22.419 -0.096 (0) - Fe(SO4)2- 4.865e-24 3.883e-24 -23.313 -23.411 -0.098 (0) - FeHSO4+2 4.910e-30 1.993e-30 -29.309 -29.701 -0.392 (0) + O2 0.000e+00 0.000e+00 -69.439 -69.432 0.008 30.40 +S(-2) 3.462e-10 + HS- 3.059e-10 2.390e-10 -9.514 -9.622 -0.107 20.83 + H2S 4.026e-11 4.098e-11 -10.395 -10.387 0.008 36.27 + S-2 3.600e-15 1.472e-15 -14.444 -14.832 -0.388 (0) + Fe(HS)2 1.404e-18 1.429e-18 -17.853 -17.845 0.008 (0) + (H2S)2 8.694e-23 8.849e-23 -22.061 -22.053 0.008 30.09 + Fe(HS)3- 4.669e-26 3.718e-26 -25.331 -25.430 -0.099 (0) +S(6) 1.727e-02 + SO4-2 1.229e-02 4.989e-03 -1.910 -2.302 -0.391 15.06 + CaSO4 3.923e-03 3.954e-03 -2.406 -2.403 0.003 7.22 + NaSO4- 1.055e-03 8.402e-04 -2.977 -3.076 -0.099 18.08 + FeSO4 2.446e-08 2.489e-08 -7.612 -7.604 0.008 30.28 + HSO4- 1.194e-08 9.512e-09 -7.923 -8.022 -0.099 40.50 + Na2SO4 7.731e-09 7.853e-09 -8.112 -8.105 0.007 47.96 + CaHSO4+ 8.159e-10 6.497e-10 -9.088 -9.187 -0.099 (0) + FeHSO4+ 4.029e-15 3.209e-15 -14.395 -14.494 -0.099 (0) + FeSO4+ 5.173e-23 4.136e-23 -22.286 -22.383 -0.097 (0) + Fe(SO4)2- 5.669e-24 4.515e-24 -23.246 -23.345 -0.099 (0) + FeHSO4+2 5.401e-30 2.172e-30 -29.268 -29.663 -0.396 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) - Anhydrite -0.30 -4.58 -4.28 CaSO4 + Anhydrite -0.23 -4.55 -4.31 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Calcite 0.00 -8.48 -8.48 CaCO3 - CH4(g) -11.00 -13.81 -2.80 CH4 + CH4(g) -11.04 -13.84 -2.80 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3 - FeS(ppt) -5.54 -9.46 -3.92 FeS + FeS(ppt) -5.55 -9.47 -3.92 FeS Goethite -0.00 -1.00 -1.00 FeOOH - Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O - H2(g) -8.36 -11.46 -3.10 H2 + Gypsum 0.00 -4.55 -4.55 CaSO4:2H2O + H2(g) -8.37 -11.47 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -9.39 -17.33 -7.94 H2S - Halite -5.00 -3.43 1.57 NaCl + Halite -4.99 -3.42 1.57 NaCl Hematite 2.01 -2.00 -4.01 Fe2O3 - Mackinawite -4.81 -9.46 -4.65 FeS - Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O - Mirabilite -4.56 -5.80 -1.24 Na2SO4:10H2O - O2(g) -66.57 -69.47 -2.89 O2 - Pyrite -0.00 -18.48 -18.48 FeS2 - Siderite -2.89 -13.78 -10.89 FeCO3 - Sulfur -6.96 -2.08 4.88 S - Thenardite -5.49 -5.79 -0.30 Na2SO4 + Mackinawite -4.82 -9.47 -4.65 FeS + Melanterite -7.65 -9.86 -2.21 FeSO4:7H2O + Mirabilite -5.04 -5.74 -0.71 Na2SO4:10H2O + O2(g) -66.54 -69.43 -2.89 O2 + Pyrite 0.00 -18.48 -18.48 FeS2 + Siderite -2.90 -13.79 -10.89 FeCO3 + Sulfur -6.95 -2.07 4.88 S + Thenardite -6.39 -5.74 0.65 Na2SO4 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex5.sel b/phreeqc3-examples/ex5.sel index f577caf6..13fc15b4 100644 --- a/phreeqc3-examples/ex5.sel +++ b/phreeqc3-examples/ex5.sel @@ -1,8 +1,8 @@ sim state soln dist_x time step pH pe Cl pyrite d_pyrite goethite d_goethite calcite d_calcite CO2(g) d_CO2(g) gypsum d_gypsum si_Gypsum 1 i_soln 1 -99 -99 -99 7 4 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 - 1 react 1 -99 0 1 8.27866 -4.94223 0.0000e+00 1.0000e+01 -3.1401e-08 1.0000e+01 1.0888e-08 9.9995e+00 -4.9102e-04 9.9995e+00 -4.8459e-04 0.0000e+00 0.0000e+00 -6.1251 - 1 react 1 -99 0 2 8.16976 -4.28517 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2415e-04 1.0000e+01 1.4524e-04 0.0000e+00 0.0000e+00 -2.0139 - 1 react 1 -99 0 3 7.97867 -3.96612 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9318e-03 1.0002e+01 2.4006e-03 0.0000e+00 0.0000e+00 -1.0546 - 1 react 1 -99 0 4 7.8793 -3.81158 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5524e-03 1.0005e+01 5.1122e-03 0.0000e+00 0.0000e+00 -0.6412 - 1 react 1 -99 0 5 7.72165 -3.57159 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6165e-02 1.0016e+01 1.5831e-02 0.0000e+00 0.0000e+00 -0.0253 - 1 react 1 -99 0 6 7.70941 -3.55585 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6831e-02 1.0026e+01 2.6499e-02 8.9755e-03 8.9755e-03 0.0000 + 1 react 1 -99 0 1 8.27866 -4.94187 0.0000e+00 1.0000e+01 -3.1210e-08 1.0000e+01 1.0714e-08 9.9995e+00 -4.9102e-04 9.9995e+00 -4.8459e-04 0.0000e+00 0.0000e+00 -6.1560 + 1 react 1 -99 0 2 8.16816 -4.28202 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2282e-04 1.0000e+01 1.4652e-04 0.0000e+00 0.0000e+00 -2.0359 + 1 react 1 -99 0 3 7.97404 -3.95815 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9293e-03 1.0002e+01 2.4029e-03 0.0000e+00 0.0000e+00 -1.0632 + 1 react 1 -99 0 4 7.87342 -3.80133 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9945e+00 -5.5500e-03 1.0005e+01 5.1145e-03 0.0000e+00 0.0000e+00 -0.6421 + 1 react 1 -99 0 5 7.71486 -3.55884 1.5001e-02 9.9920e+00 -8.0000e-03 1.0008e+01 7.9999e-03 9.9838e+00 -1.6164e-02 1.0016e+01 1.5833e-02 0.0000e+00 0.0000e+00 -0.0143 + 1 react 1 -99 0 6 7.70753 -3.54948 2.5012e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6831e-02 1.0026e+01 2.6500e-02 9.4079e-03 9.4079e-03 0.0000 diff --git a/phreeqc3-examples/ex6.out b/phreeqc3-examples/ex6.out index 84dd6150..cd93e7a0 100644 --- a/phreeqc3-examples/ex6.out +++ b/phreeqc3-examples/ex6.out @@ -96,7 +96,7 @@ Initial solution 1. PURE WATER H(0) 1.433e-25 H2 7.166e-26 7.166e-26 -25.145 -25.145 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.090 -42.090 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.073 -42.073 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -104,7 +104,7 @@ O(0) 0.000e+00 H2(g) -22.04 -25.14 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -39.20 -42.09 -2.89 O2 + O2(g) -39.18 -42.07 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -154,7 +154,7 @@ Using pure phase assemblage 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite -0.00 8.05 8.05 +Gibbsite 0.00 8.05 8.05 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -2.658e-08 K-feldspar -14.69 -13.82 0.88 0.000e+00 0 0.000e+00 K-mica -10.69 2.28 12.97 0.000e+00 0 0.000e+00 @@ -171,7 +171,7 @@ Kaolinite -3.81 1.90 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.004 Charge balance - pe = 10.368 Adjusted to redox equilibrium + pe = 10.364 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -201,8 +201,8 @@ Al 2.658e-08 Al(OH)2+ 8.645e-10 8.641e-10 -9.063 -9.063 -0.000 (0) AlOH+2 1.095e-11 1.093e-11 -10.961 -10.961 -0.001 -27.87 Al+3 1.095e-13 1.091e-13 -12.960 -12.962 -0.002 -42.53 -H(0) 2.557e-38 - H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +H(0) 2.609e-38 + H2 1.305e-38 1.305e-38 -37.885 -37.885 0.000 28.61 K 2.658e-08 K+ 2.658e-08 2.657e-08 -7.575 -7.576 -0.000 8.98 O(0) 5.099e-17 @@ -218,8 +218,8 @@ Si 7.974e-08 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.55 -7.10 -3.55 SiO2 - Gibbsite -0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 + Gibbsite 0.00 8.05 8.05 Al(OH)3 + H2(g) -34.78 -37.88 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -14.69 -13.82 0.88 KAlSi3O8 K-mica -10.69 2.28 12.97 KAl3Si3O10(OH)2 @@ -286,7 +286,7 @@ Kaolinite 0.00 5.71 5.71 ----------------------------Description of solution---------------------------- pH = 8.209 Charge balance - pe = 9.163 Adjusted to redox equilibrium + pe = 9.158 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -296,7 +296,7 @@ Kaolinite 0.00 5.71 5.71 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.359e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.402e-17 + Electrical balance (eq) = -3.403e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -316,12 +316,12 @@ Al 3.935e-07 Al(OH)2+ 5.397e-11 5.388e-11 -10.268 -10.269 -0.001 (0) AlOH+2 4.280e-14 4.250e-14 -13.369 -13.372 -0.003 -27.87 Al+3 2.687e-17 2.645e-17 -16.571 -16.578 -0.007 -42.52 -H(0) 2.557e-38 - H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +H(0) 2.609e-38 + H2 1.305e-38 1.305e-38 -37.885 -37.885 0.000 28.61 K 2.178e-06 K+ 2.178e-06 2.175e-06 -5.662 -5.663 -0.001 8.98 O(0) 5.099e-17 - O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 + O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40 Si 6.535e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 H3SiO4- 1.525e-07 1.522e-07 -6.817 -6.818 -0.001 27.95 @@ -334,7 +334,7 @@ Si 6.535e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 + H2(g) -34.78 -37.88 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -5.86 -4.99 0.88 KAlSi3O8 K-mica -1.86 11.11 12.97 KAl3Si3O10(OH)2 @@ -401,7 +401,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 ----------------------------Description of solution---------------------------- pH = 9.107 Charge balance - pe = 8.265 Adjusted to redox equilibrium + pe = 8.260 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 4 Density (g/cm³) = 0.99705 Volume (L) = 1.00297 @@ -411,9 +411,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 9.760e-06 9.760e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.184e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.771e-16 + Electrical balance (eq) = -3.055e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550629e+01 @@ -431,12 +431,12 @@ Al 5.799e-07 Al(OH)2+ 1.275e-12 1.268e-12 -11.895 -11.897 -0.002 (0) AlOH+2 1.291e-16 1.265e-16 -15.889 -15.898 -0.009 -27.86 Al+3 1.043e-20 9.949e-21 -19.982 -20.002 -0.020 -42.50 -H(0) 2.558e-38 - H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +H(0) 2.609e-38 + H2 1.305e-38 1.305e-38 -37.885 -37.885 0.000 28.61 K 2.010e-05 K+ 2.010e-05 2.000e-05 -4.697 -4.699 -0.002 8.98 -O(0) 5.097e-17 - O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40 +O(0) 5.100e-17 + O2 2.550e-17 2.550e-17 -16.593 -16.593 0.000 30.40 Si 4.078e-05 H4SiO4 3.428e-05 3.428e-05 -4.465 -4.465 0.000 52.08 H3SiO4- 6.501e-06 6.468e-06 -5.187 -5.189 -0.002 27.95 @@ -449,7 +449,7 @@ Si 4.078e-05 Al(OH)3(a) -3.48 7.32 10.80 Al(OH)3 Chalcedony -0.91 -4.46 -3.55 SiO2 Gibbsite -0.73 7.32 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 + H2(g) -34.78 -37.88 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -2.54 -1.67 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 @@ -500,9 +500,9 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar -0.00 0.87 0.88 +K-feldspar 0.00 0.88 0.88 KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04 -K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 +K-mica 0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -516,7 +516,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.388 Charge balance - pe = 7.984 Adjusted to redox equilibrium + pe = 7.979 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 14 Density (g/cm³) = 0.99707 Volume (L) = 1.00297 @@ -526,7 +526,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.034e-17 + Electrical balance (eq) = -3.056e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 15 Total H = 1.110123e+02 @@ -546,12 +546,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 2.557e-38 - H2 1.278e-38 1.278e-38 -37.893 -37.893 0.000 28.61 +H(0) 2.616e-38 + H2 1.308e-38 1.308e-38 -37.883 -37.883 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 5.102e-17 - O2 2.551e-17 2.551e-17 -16.593 -16.593 0.000 30.40 +O(0) 5.072e-17 + O2 2.536e-17 2.536e-17 -16.596 -16.596 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -564,12 +564,12 @@ Si 3.819e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 + H2(g) -34.78 -37.88 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -0.00 0.87 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-feldspar 0.00 0.88 0.88 KAlSi3O8 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -13.70 -16.59 -2.89 O2 + O2(g) -13.70 -16.60 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -627,7 +627,7 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.240e-06 ----------------------------Description of solution---------------------------- pH = 8.351 Charge balance - pe = 9.021 Adjusted to redox equilibrium + pe = 9.017 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -637,7 +637,7 @@ Kaolinite -0.00 5.71 5.71 1.000e+00 1.000e+00 1.240e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.660e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.999e-17 + Electrical balance (eq) = -2.997e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 13 Total H = 1.110124e+02 @@ -657,12 +657,12 @@ Al 5.450e-07 Al(OH)2+ 3.895e-11 3.887e-11 -10.409 -10.410 -0.001 (0) AlOH+2 2.230e-14 2.212e-14 -13.652 -13.655 -0.004 -27.87 Al+3 1.012e-17 9.934e-18 -16.995 -17.003 -0.008 -42.52 -H(0) 2.557e-38 - H2 1.279e-38 1.279e-38 -37.893 -37.893 0.000 28.61 +H(0) 2.609e-38 + H2 1.305e-38 1.305e-38 -37.884 -37.884 0.000 28.61 K 3.025e-06 K+ 3.025e-06 3.018e-06 -5.519 -5.520 -0.001 8.98 O(0) 5.099e-17 - O2 2.550e-17 2.550e-17 -16.594 -16.594 0.000 30.40 + O2 2.549e-17 2.549e-17 -16.594 -16.594 0.000 30.40 Si 6.594e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 H3SiO4- 2.114e-07 2.110e-07 -6.675 -6.676 -0.001 27.95 @@ -675,7 +675,7 @@ Si 6.594e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.64 -5.20 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -34.79 -37.89 -3.10 H2 + H2(g) -34.78 -37.88 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -5.58 -4.71 0.88 KAlSi3O8 K-mica -1.58 11.39 12.97 KAl3Si3O10(OH)2 @@ -773,7 +773,7 @@ H(0) 3.401e-15 K 2.198e-05 K+ 2.198e-05 2.186e-05 -4.658 -4.660 -0.002 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.841 -62.841 0.000 30.40 + O2 0.000e+00 0.000e+00 -62.824 -62.824 0.000 30.40 Si 6.595e-05 H4SiO4 5.620e-05 5.620e-05 -4.250 -4.250 0.000 52.08 H3SiO4- 9.751e-06 9.697e-06 -5.011 -5.013 -0.002 27.95 @@ -791,7 +791,7 @@ Si 6.595e-05 K-feldspar -2.11 -1.24 0.88 KAlSi3O8 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -59.95 -62.84 -2.89 O2 + O2(g) -59.93 -62.82 -2.89 O2 Quartz -0.27 -4.25 -3.98 SiO2 SiO2(a) -1.54 -4.25 -2.71 SiO2 @@ -909,7 +909,7 @@ H(0) 4.005e-15 K 4.000e-08 K+ 4.000e-08 3.998e-08 -7.398 -7.398 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.983 -62.983 0.000 30.40 + O2 0.000e+00 0.000e+00 -62.966 -62.966 0.000 30.40 Si 1.200e-07 H4SiO4 1.198e-07 1.198e-07 -6.922 -6.922 0.000 52.08 H3SiO4- 1.890e-10 1.889e-10 -9.723 -9.724 -0.000 27.94 @@ -927,7 +927,7 @@ Si 1.200e-07 K-feldspar -13.96 -13.08 0.88 KAlSi3O8 K-mica -9.96 3.01 12.97 KAl3Si3O10(OH)2 Kaolinite -3.45 2.25 5.71 Al2Si2O5(OH)4 - O2(g) -60.09 -62.98 -2.89 O2 + O2(g) -60.07 -62.97 -2.89 O2 Quartz -2.94 -6.92 -3.98 SiO2 SiO2(a) -4.21 -6.92 -2.71 SiO2 @@ -977,7 +977,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.103 Charge balance - pe = 11.463 Adjusted to redox equilibrium + pe = 11.467 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -987,7 +987,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.781e-07 Temperature (°C) = 25.00 - Electrical balance (eq) = -2.583e-17 + Electrical balance (eq) = -2.733e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110124e+02 @@ -1008,11 +1008,11 @@ Al 3.269e-08 AlOH+2 6.926e-12 6.913e-12 -11.160 -11.160 -0.001 -27.87 Al+3 5.511e-14 5.487e-14 -13.259 -13.261 -0.002 -42.53 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -40.282 -40.282 0.000 28.61 + H2 0.000e+00 0.000e+00 -40.290 -40.290 0.000 28.61 K 8.000e-08 K+ 8.000e-08 7.996e-08 -7.097 -7.097 -0.000 8.98 -O(0) 3.051e-12 - O2 1.526e-12 1.526e-12 -11.817 -11.817 0.000 30.40 +O(0) 3.307e-12 + O2 1.653e-12 1.653e-12 -11.782 -11.782 0.000 30.40 Si 2.400e-07 H4SiO4 2.396e-07 2.396e-07 -6.621 -6.621 0.000 52.08 H3SiO4- 4.482e-10 4.480e-10 -9.349 -9.349 -0.000 27.94 @@ -1025,12 +1025,12 @@ Si 2.400e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -3.07 -6.62 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -37.18 -40.28 -3.10 H2 + H2(g) -37.19 -40.29 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -12.68 -11.81 0.88 KAlSi3O8 K-mica -8.68 4.29 12.97 KAl3Si3O10(OH)2 Kaolinite -2.85 2.86 5.71 Al2Si2O5(OH)4 - O2(g) -8.92 -11.82 -2.89 O2 + O2(g) -8.89 -11.78 -2.89 O2 Quartz -2.64 -6.62 -3.98 SiO2 SiO2(a) -3.91 -6.62 -2.71 SiO2 @@ -1115,7 +1115,7 @@ H(0) 1.378e-15 K 1.600e-07 K+ 1.600e-07 1.599e-07 -6.796 -6.796 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.056 -62.056 0.000 30.40 + O2 0.000e+00 0.000e+00 -62.039 -62.039 0.000 30.40 Si 4.800e-07 H4SiO4 4.788e-07 4.788e-07 -6.320 -6.320 0.000 52.08 H3SiO4- 1.222e-09 1.221e-09 -8.913 -8.913 -0.000 27.94 @@ -1133,7 +1133,7 @@ Si 4.800e-07 K-feldspar -11.34 -10.47 0.88 KAlSi3O8 K-mica -7.34 5.63 12.97 KAl3Si3O10(OH)2 Kaolinite -2.25 3.46 5.71 Al2Si2O5(OH)4 - O2(g) -59.16 -62.06 -2.89 O2 + O2(g) -59.15 -62.04 -2.89 O2 Quartz -2.34 -6.32 -3.98 SiO2 SiO2(a) -3.61 -6.32 -2.71 SiO2 @@ -1218,7 +1218,7 @@ H(0) 2.725e-15 K 3.200e-07 K+ 3.200e-07 3.198e-07 -6.495 -6.495 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.649 -62.649 0.000 30.40 + O2 0.000e+00 0.000e+00 -62.631 -62.631 0.000 30.40 Si 9.600e-07 H4SiO4 9.560e-07 9.560e-07 -6.020 -6.020 0.000 52.08 H3SiO4- 3.957e-09 3.954e-09 -8.403 -8.403 -0.000 27.94 @@ -1236,7 +1236,7 @@ Si 9.600e-07 K-feldspar -9.93 -9.06 0.88 KAlSi3O8 K-mica -5.93 7.04 12.97 KAl3Si3O10(OH)2 Kaolinite -1.65 4.06 5.71 Al2Si2O5(OH)4 - O2(g) -59.76 -62.65 -2.89 O2 + O2(g) -59.74 -62.63 -2.89 O2 Quartz -2.04 -6.02 -3.98 SiO2 SiO2(a) -3.31 -6.02 -2.71 SiO2 @@ -1321,7 +1321,7 @@ H(0) 5.420e-15 K 6.400e-07 K+ 6.400e-07 6.394e-07 -6.194 -6.194 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.246 -63.246 0.000 30.40 + O2 0.000e+00 0.000e+00 -63.229 -63.229 0.000 30.40 Si 1.920e-06 H4SiO4 1.906e-06 1.906e-06 -5.720 -5.720 0.000 52.08 H3SiO4- 1.445e-08 1.444e-08 -7.840 -7.840 -0.000 27.94 @@ -1339,7 +1339,7 @@ Si 1.920e-06 K-feldspar -8.47 -7.59 0.88 KAlSi3O8 K-mica -4.47 8.50 12.97 KAl3Si3O10(OH)2 Kaolinite -1.05 4.66 5.71 Al2Si2O5(OH)4 - O2(g) -60.35 -63.25 -2.89 O2 + O2(g) -60.34 -63.23 -2.89 O2 Quartz -1.74 -5.72 -3.98 SiO2 SiO2(a) -3.01 -5.72 -2.71 SiO2 @@ -1389,7 +1389,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.892 Charge balance - pe = 9.814 Adjusted to redox equilibrium + pe = 9.809 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -1399,7 +1399,7 @@ Kaolinite -0.67 5.04 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.571e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.344e-17 + Electrical balance (eq) = -3.305e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 @@ -1419,8 +1419,8 @@ Al 1.903e-07 Al(OH)2+ 1.119e-10 1.118e-10 -9.951 -9.952 -0.001 (0) AlOH+2 1.839e-13 1.830e-13 -12.736 -12.738 -0.002 -27.87 Al+3 2.388e-16 2.363e-16 -15.622 -15.626 -0.005 -42.53 -H(0) 5.499e-39 - H2 2.749e-39 2.749e-39 -38.561 -38.561 0.000 28.61 +H(0) 5.610e-39 + H2 2.805e-39 2.805e-39 -38.552 -38.552 0.000 28.61 K 1.000e-06 K+ 1.000e-06 9.988e-07 -6.000 -6.001 -0.001 8.98 O(0) 1.103e-15 @@ -1437,7 +1437,7 @@ Si 3.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.98 -5.53 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -35.46 -38.56 -3.10 H2 + H2(g) -35.45 -38.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -7.52 -6.64 0.88 KAlSi3O8 K-mica -3.52 9.45 12.97 KAl3Si3O10(OH)2 @@ -1476,7 +1476,7 @@ Reaction 1. Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 1.636e-06 1.636e-06 +Gibbsite -0.00 8.05 8.05 0.000e+00 1.636e-06 1.636e-06 K-feldspar -6.05 -5.17 0.88 0.000e+00 0 0.000e+00 K-mica -2.04 10.93 12.97 0.000e+00 0 0.000e+00 Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 @@ -1492,7 +1492,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 8.174 Charge balance - pe = 9.607 Adjusted to redox equilibrium + pe = 9.603 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -1502,7 +1502,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.091e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -6.917e-16 + Electrical balance (eq) = -3.154e-17 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 @@ -1522,11 +1522,11 @@ Al 3.636e-07 Al(OH)2+ 5.842e-11 5.832e-11 -10.233 -10.234 -0.001 (0) AlOH+2 5.013e-14 4.980e-14 -13.300 -13.303 -0.003 -27.87 Al+3 3.406e-17 3.355e-17 -16.468 -16.474 -0.006 -42.52 -H(0) 3.874e-39 - H2 1.937e-39 1.937e-39 -38.713 -38.713 0.000 28.61 +H(0) 3.953e-39 + H2 1.977e-39 1.977e-39 -38.704 -38.704 0.000 28.61 K 2.000e-06 K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001 8.98 -O(0) 2.223e-15 +O(0) 2.222e-15 O2 1.111e-15 1.111e-15 -14.954 -14.954 0.000 30.40 Si 6.000e-06 H4SiO4 5.870e-06 5.870e-06 -5.231 -5.231 0.000 52.08 @@ -1539,8 +1539,8 @@ Si 6.000e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.68 -5.23 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -35.61 -38.71 -3.10 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -35.60 -38.70 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -6.05 -5.17 0.88 KAlSi3O8 K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2 @@ -1630,7 +1630,7 @@ H(0) 5.295e-15 K 4.000e-06 K+ 4.000e-06 3.991e-06 -5.398 -5.399 -0.001 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.226 -63.226 0.000 30.40 + O2 0.000e+00 0.000e+00 -63.208 -63.208 0.000 30.40 Si 8.571e-06 H4SiO4 8.205e-06 8.205e-06 -5.086 -5.086 0.000 52.08 H3SiO4- 3.665e-07 3.657e-07 -6.436 -6.437 -0.001 27.95 @@ -1648,7 +1648,7 @@ Si 8.571e-06 K-feldspar -5.11 -4.24 0.88 KAlSi3O8 K-mica -1.33 11.64 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -60.33 -63.23 -2.89 O2 + O2(g) -60.32 -63.21 -2.89 O2 Quartz -1.11 -5.09 -3.98 SiO2 SiO2(a) -2.37 -5.09 -2.71 SiO2 @@ -1698,7 +1698,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06 ----------------------------Description of solution---------------------------- pH = 8.775 Charge balance - pe = 8.985 Adjusted to redox equilibrium + pe = 8.981 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -1708,9 +1708,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.697e-06 3.697e-06 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.817e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -3.042e-17 + Electrical balance (eq) = -5.179e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 12 Total H = 1.110124e+02 Total O = 5.550625e+01 @@ -1728,12 +1728,12 @@ Al 6.057e-07 Al(OH)2+ 6.137e-12 6.117e-12 -11.212 -11.213 -0.001 (0) AlOH+2 1.327e-15 1.310e-15 -14.877 -14.883 -0.006 -27.86 Al+3 2.280e-19 2.213e-19 -18.642 -18.655 -0.013 -42.51 -H(0) 4.273e-39 - H2 2.136e-39 2.136e-39 -38.670 -38.670 0.000 28.61 +H(0) 4.361e-39 + H2 2.181e-39 2.181e-39 -38.661 -38.661 0.000 28.61 K 8.000e-06 K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001 8.98 -O(0) 1.827e-15 - O2 9.133e-16 9.133e-16 -15.039 -15.039 0.000 30.40 +O(0) 1.825e-15 + O2 9.126e-16 9.126e-16 -15.040 -15.040 0.000 30.40 Si 1.661e-05 H4SiO4 1.526e-05 1.526e-05 -4.816 -4.816 0.000 52.08 H3SiO4- 1.345e-06 1.341e-06 -5.871 -5.873 -0.001 27.95 @@ -1746,7 +1746,7 @@ Si 1.661e-05 Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3 Chalcedony -1.27 -4.82 -3.55 SiO2 Gibbsite -0.38 7.67 8.05 Al(OH)3 - H2(g) -35.57 -38.67 -3.10 H2 + H2(g) -35.56 -38.66 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -3.98 -3.10 0.88 KAlSi3O8 K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2 @@ -1836,7 +1836,7 @@ H(0) 6.880e-15 K 1.600e-05 K+ 1.600e-05 1.593e-05 -4.796 -4.798 -0.002 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.453 -63.453 0.000 30.40 + O2 0.000e+00 0.000e+00 -63.436 -63.436 0.000 30.40 Si 3.259e-05 H4SiO4 2.812e-05 2.812e-05 -4.551 -4.551 0.000 52.08 H3SiO4- 4.477e-06 4.456e-06 -5.349 -5.351 -0.002 27.95 @@ -1854,7 +1854,7 @@ Si 3.259e-05 K-feldspar -2.89 -2.01 0.88 KAlSi3O8 K-mica -0.17 12.80 12.97 KAl3Si3O10(OH)2 Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -60.56 -63.45 -2.89 O2 + O2(g) -60.54 -63.44 -2.89 O2 Quartz -0.57 -4.55 -3.98 SiO2 SiO2(a) -1.84 -4.55 -2.71 SiO2 @@ -1890,7 +1890,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -0.93 7.12 8.05 0.000e+00 0 0.000e+00 K-feldspar -2.14 -1.26 0.88 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05 +K-mica -0.00 12.97 12.97 0.000e+00 1.014e-05 1.014e-05 Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 -----------------------------Solution composition------------------------------ @@ -1904,7 +1904,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 ----------------------------Description of solution---------------------------- pH = 9.071 Charge balance - pe = 8.470 Adjusted to redox equilibrium + pe = 8.465 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 3 Density (g/cm³) = 0.99705 Volume (L) = 1.00297 @@ -1914,7 +1914,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.295e-07 6.295e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.287e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 4.087e-14 + Electrical balance (eq) = 9.271e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 13 Total H = 1.110124e+02 @@ -1934,11 +1934,11 @@ Al 3.338e-07 Al(OH)2+ 8.678e-13 8.630e-13 -12.062 -12.064 -0.002 (0) AlOH+2 9.565e-17 9.359e-17 -16.019 -16.029 -0.009 -27.86 Al+3 8.407e-21 8.007e-21 -20.075 -20.097 -0.021 -42.50 -H(0) 1.177e-38 - H2 5.883e-39 5.884e-39 -38.230 -38.230 0.000 28.61 +H(0) 1.201e-38 + H2 6.004e-39 6.004e-39 -38.222 -38.222 0.000 28.61 K 2.186e-05 K+ 2.186e-05 2.175e-05 -4.660 -4.663 -0.002 8.98 -O(0) 2.409e-16 +O(0) 2.408e-16 O2 1.204e-16 1.204e-16 -15.919 -15.919 0.000 30.40 Si 6.433e-05 H4SiO4 5.478e-05 5.478e-05 -4.261 -4.261 0.000 52.08 @@ -1952,10 +1952,10 @@ Si 6.433e-05 Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3 Chalcedony -0.71 -4.26 -3.55 SiO2 Gibbsite -0.93 7.12 8.05 Al(OH)3 - H2(g) -35.13 -38.23 -3.10 H2 + H2(g) -35.12 -38.22 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -2.14 -1.26 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 O2(g) -13.03 -15.92 -2.89 O2 Quartz -0.28 -4.26 -3.98 SiO2 @@ -1993,7 +1993,7 @@ Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -1.35 6.70 8.05 0.000e+00 0 0.000e+00 K-feldspar -1.30 -0.42 0.88 0.000e+00 0 0.000e+00 -K-mica -0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 +K-mica 0.00 12.97 12.97 0.000e+00 2.127e-05 2.127e-05 Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 -----------------------------Solution composition------------------------------ @@ -2007,7 +2007,7 @@ Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.223 Charge balance - pe = 8.396 Adjusted to redox equilibrium + pe = 8.391 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 6 Density (g/cm³) = 0.99705 Volume (L) = 1.00297 @@ -2017,9 +2017,9 @@ Kaolinite -0.29 5.41 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.327e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.175e-13 + Electrical balance (eq) = -7.043e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 13 + Iterations = 14 Total H = 1.110124e+02 Total O = 5.550647e+01 @@ -2037,12 +2037,12 @@ Al 1.804e-07 Al(OH)2+ 2.326e-13 2.308e-13 -12.633 -12.637 -0.003 (0) AlOH+2 1.816e-17 1.762e-17 -16.741 -16.754 -0.013 -27.85 Al+3 1.136e-21 1.062e-21 -20.945 -20.974 -0.029 -42.48 -H(0) 8.192e-39 - H2 4.096e-39 4.096e-39 -38.388 -38.388 0.000 28.61 +H(0) 8.360e-39 + H2 4.180e-39 4.180e-39 -38.379 -38.379 0.000 28.61 K 4.273e-05 K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003 8.99 -O(0) 4.970e-16 - O2 2.485e-16 2.485e-16 -15.605 -15.605 0.000 30.40 +O(0) 4.967e-16 + O2 2.484e-16 2.484e-16 -15.605 -15.605 0.000 30.40 Si 1.282e-04 H4SiO4 1.027e-04 1.027e-04 -3.989 -3.989 0.000 52.08 H3SiO4- 2.550e-05 2.530e-05 -4.594 -4.597 -0.003 27.95 @@ -2055,10 +2055,10 @@ Si 1.282e-04 Al(OH)3(a) -4.10 6.70 10.80 Al(OH)3 Chalcedony -0.44 -3.99 -3.55 SiO2 Gibbsite -1.35 6.70 8.05 Al(OH)3 - H2(g) -35.29 -38.39 -3.10 H2 + H2(g) -35.28 -38.38 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -1.30 -0.42 0.88 KAlSi3O8 - K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.29 5.41 5.71 Al2Si2O5(OH)4 O2(g) -12.71 -15.60 -2.89 O2 Quartz -0.01 -3.99 -3.98 SiO2 @@ -2145,7 +2145,7 @@ H(0) 3.759e-15 K 6.671e-05 K+ 6.671e-05 6.608e-05 -4.176 -4.180 -0.004 8.99 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -62.928 -62.928 0.000 30.40 + O2 0.000e+00 0.000e+00 -62.911 -62.911 0.000 30.40 Si 2.001e-04 H4SiO4 1.541e-04 1.541e-04 -3.812 -3.812 0.000 52.08 H3SiO4- 4.606e-05 4.562e-05 -4.337 -4.341 -0.004 27.95 @@ -2163,7 +2163,7 @@ Si 2.001e-04 K-feldspar -0.76 0.11 0.88 KAlSi3O8 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.48 5.23 5.71 Al2Si2O5(OH)4 - O2(g) -60.04 -62.93 -2.89 O2 + O2(g) -60.02 -62.91 -2.89 O2 Quartz 0.17 -3.81 -3.98 SiO2 SiO2(a) -1.10 -3.81 -2.71 SiO2 @@ -2198,7 +2198,7 @@ Reaction 1. Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00 -K-feldspar -0.00 0.87 0.88 0.000e+00 9.093e-06 9.093e-06 +K-feldspar 0.00 0.88 0.88 0.000e+00 9.093e-06 9.093e-06 K-mica -0.00 12.97 12.97 0.000e+00 6.362e-05 6.362e-05 Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 @@ -2213,7 +2213,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.388 Charge balance - pe = 8.438 Adjusted to redox equilibrium + pe = 8.434 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 14 Density (g/cm³) = 0.99707 Volume (L) = 1.00297 @@ -2223,9 +2223,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = 1.578e-16 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 - Iterations = 17 + Electrical balance (eq) = -1.367e-14 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.550698e+01 @@ -2243,11 +2243,11 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.554e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 3.150e-39 - H2 1.575e-39 1.575e-39 -38.803 -38.803 0.000 28.61 +H(0) 3.214e-39 + H2 1.607e-39 1.607e-39 -38.794 -38.794 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 3.361e-15 +O(0) 3.360e-15 O2 1.680e-15 1.680e-15 -14.775 -14.775 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 @@ -2261,9 +2261,9 @@ Si 3.819e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -35.70 -38.80 -3.10 H2 + H2(g) -35.69 -38.79 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - K-feldspar -0.00 0.87 0.88 KAlSi3O8 + K-feldspar 0.00 0.88 0.88 KAlSi3O8 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 O2(g) -11.88 -14.77 -2.89 O2 @@ -2425,7 +2425,7 @@ H(0) 1.416e-25 K 1.000e-13 K+ 1.000e-13 9.996e-14 -13.000 -13.000 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 Si 3.000e-13 H4SiO4 2.996e-13 2.996e-13 -12.524 -12.524 0.000 52.08 H3SiO4- 4.419e-16 4.417e-16 -15.355 -15.355 -0.000 27.94 @@ -2443,7 +2443,7 @@ Si 3.000e-13 K-feldspar -41.82 -40.94 0.88 KAlSi3O8 K-mica -48.66 -35.69 12.97 KAl3Si3O10(OH)2 Kaolinite -25.50 -19.79 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 Quartz -8.54 -12.52 -3.98 SiO2 SiO2(a) -9.81 -12.52 -2.71 SiO2 @@ -2494,7 +2494,7 @@ Kaolinite -9.09 -3.38 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 11.011 Adjusted to redox equilibrium + pe = 11.040 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -2524,12 +2524,12 @@ Al 1.266e-09 Al(OH)2+ 4.178e-11 4.176e-11 -10.379 -10.379 -0.000 (0) AlOH+2 5.332e-13 5.324e-13 -12.273 -12.274 -0.001 -27.87 Al+3 5.375e-15 5.357e-15 -14.270 -14.271 -0.001 -42.53 -H(0) 1.346e-39 - H2 6.732e-40 6.732e-40 -39.172 -39.172 0.000 28.61 +H(0) 1.176e-39 + H2 5.880e-40 5.880e-40 -39.231 -39.231 0.000 28.61 K 1.266e-09 K+ 1.266e-09 1.265e-09 -8.898 -8.898 -0.000 8.98 -O(0) 1.839e-14 - O2 9.197e-15 9.197e-15 -14.036 -14.036 0.000 30.40 +O(0) 2.510e-14 + O2 1.255e-14 1.255e-14 -13.901 -13.901 0.000 30.40 Si 3.797e-09 H4SiO4 3.791e-09 3.791e-09 -8.421 -8.421 0.000 52.08 H3SiO4- 5.596e-12 5.594e-12 -11.252 -11.252 -0.000 27.94 @@ -2542,12 +2542,12 @@ Si 3.797e-09 Al(OH)3(a) -4.07 6.73 10.80 Al(OH)3 Chalcedony -4.87 -8.42 -3.55 SiO2 Gibbsite -1.32 6.73 8.05 Al(OH)3 - H2(g) -36.07 -39.17 -3.10 H2 + H2(g) -36.13 -39.23 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -21.31 -20.43 0.88 KAlSi3O8 K-mica -19.94 -6.97 12.97 KAl3Si3O10(OH)2 Kaolinite -9.09 -3.38 5.71 Al2Si2O5(OH)4 - O2(g) -11.14 -14.04 -2.89 O2 + O2(g) -11.01 -13.90 -2.89 O2 Quartz -4.44 -8.42 -3.98 SiO2 SiO2(a) -5.71 -8.42 -2.71 SiO2 @@ -2594,7 +2594,7 @@ Kaolinite -4.93 0.78 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.003 Charge balance - pe = 10.987 Adjusted to redox equilibrium + pe = 11.024 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -2624,12 +2624,12 @@ Al 1.392e-08 Al(OH)2+ 4.535e-10 4.534e-10 -9.343 -9.344 -0.000 (0) AlOH+2 5.750e-12 5.741e-12 -11.240 -11.241 -0.001 -27.87 Al+3 5.756e-14 5.735e-14 -13.240 -13.241 -0.002 -42.53 -H(0) 1.484e-39 - H2 7.418e-40 7.418e-40 -39.130 -39.130 0.000 28.61 +H(0) 1.249e-39 + H2 6.245e-40 6.245e-40 -39.205 -39.205 0.000 28.61 K 1.392e-08 K+ 1.392e-08 1.392e-08 -7.856 -7.856 -0.000 8.98 -O(0) 1.515e-14 - O2 7.576e-15 7.576e-15 -14.121 -14.121 0.000 30.40 +O(0) 2.226e-14 + O2 1.113e-14 1.113e-14 -13.954 -13.954 0.000 30.40 Si 4.176e-08 H4SiO4 4.170e-08 4.170e-08 -7.380 -7.380 0.000 52.08 H3SiO4- 6.198e-11 6.196e-11 -10.208 -10.208 -0.000 27.94 @@ -2642,12 +2642,12 @@ Si 4.176e-08 Al(OH)3(a) -3.03 7.77 10.80 Al(OH)3 Chalcedony -3.83 -7.38 -3.55 SiO2 Gibbsite -0.28 7.77 8.05 Al(OH)3 - H2(g) -36.03 -39.13 -3.10 H2 + H2(g) -36.10 -39.20 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -16.10 -15.22 0.88 KAlSi3O8 K-mica -12.66 0.31 12.97 KAl3Si3O10(OH)2 Kaolinite -4.93 0.78 5.71 Al2Si2O5(OH)4 - O2(g) -11.23 -14.12 -2.89 O2 + O2(g) -11.06 -13.95 -2.89 O2 Quartz -3.40 -7.38 -3.98 SiO2 SiO2(a) -4.67 -7.38 -2.71 SiO2 @@ -2680,7 +2680,7 @@ A: Gibbsite 1100 1.4048e-01 3.5642e-01 -6.3763e+00 Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta -Gibbsite 0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08 +Gibbsite -0.00 8.05 8.05 0.000e+00 9.946e-08 9.946e-08 K-mica -7.60 5.37 12.97 0.000e+00 0 0.000e+00 Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 @@ -2695,7 +2695,7 @@ Kaolinite -2.36 3.35 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 7.209 Charge balance - pe = 10.746 Adjusted to redox equilibrium + pe = 10.794 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -2725,12 +2725,12 @@ Al 4.101e-08 Al(OH)2+ 5.388e-10 5.386e-10 -9.269 -9.269 -0.000 (0) AlOH+2 4.255e-12 4.246e-12 -11.371 -11.372 -0.001 -27.87 Al+3 2.654e-14 2.642e-14 -13.576 -13.578 -0.002 -42.53 -H(0) 1.742e-39 - H2 8.708e-40 8.708e-40 -39.060 -39.060 0.000 28.61 +H(0) 1.394e-39 + H2 6.969e-40 6.969e-40 -39.157 -39.157 0.000 28.61 K 1.405e-07 K+ 1.405e-07 1.404e-07 -6.852 -6.853 -0.000 8.98 -O(0) 1.099e-14 - O2 5.497e-15 5.497e-15 -14.260 -14.260 0.000 30.40 +O(0) 1.787e-14 + O2 8.935e-15 8.935e-15 -14.049 -14.049 0.000 30.40 Si 4.214e-07 H4SiO4 4.204e-07 4.204e-07 -6.376 -6.376 0.000 52.08 H3SiO4- 1.004e-09 1.003e-09 -8.998 -8.999 -0.000 27.94 @@ -2742,13 +2742,13 @@ Si 4.214e-07 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -2.82 -6.38 -3.55 SiO2 - Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -35.96 -39.06 -3.10 H2 + Gibbsite -0.00 8.05 8.05 Al(OH)3 + H2(g) -36.06 -39.16 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -11.60 -10.72 0.88 KAlSi3O8 K-mica -7.60 5.37 12.97 KAl3Si3O10(OH)2 Kaolinite -2.36 3.35 5.71 Al2Si2O5(OH)4 - O2(g) -11.37 -14.26 -2.89 O2 + O2(g) -11.16 -14.05 -2.89 O2 Quartz -2.40 -6.38 -3.98 SiO2 SiO2(a) -3.66 -6.38 -2.71 SiO2 @@ -2796,7 +2796,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 8.032 Charge balance - pe = -2.768 Adjusted to redox equilibrium + pe = -2.844 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 0 Density (g/cm³) = 0.99704 Volume (L) = 1.00297 @@ -2808,7 +2808,7 @@ Kaolinite -0.37 5.33 5.71 0.000e+00 0 0.000e+00 Temperature (°C) = 25.00 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 137 + Iterations = 89 Total H = 1.110124e+02 Total O = 5.550622e+01 @@ -2826,12 +2826,12 @@ Al 2.620e-07 Al(OH)2+ 8.115e-11 8.104e-11 -10.091 -10.091 -0.001 (0) AlOH+2 9.668e-14 9.614e-14 -13.015 -13.017 -0.002 -27.87 Al+3 9.113e-17 8.999e-17 -16.040 -16.046 -0.005 -42.52 -H(0) 4.202e-14 - H2 2.101e-14 2.101e-14 -13.678 -13.678 0.000 28.61 +H(0) 5.960e-14 + H2 2.980e-14 2.980e-14 -13.526 -13.526 0.000 28.61 K 1.406e-06 K+ 1.406e-06 1.404e-06 -5.852 -5.853 -0.001 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.025 -65.025 0.000 30.40 + O2 0.000e+00 0.000e+00 -65.311 -65.311 0.000 30.40 Si 4.218e-06 H4SiO4 4.152e-06 4.152e-06 -5.382 -5.382 0.000 52.08 H3SiO4- 6.594e-08 6.584e-08 -7.181 -7.181 -0.001 27.94 @@ -2844,12 +2844,12 @@ Si 4.218e-06 Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3 Chalcedony -1.83 -5.38 -3.55 SiO2 Gibbsite 0.00 8.05 8.05 Al(OH)3 - H2(g) -10.58 -13.68 -3.10 H2 + H2(g) -10.42 -13.53 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -6.79 -5.92 0.88 KAlSi3O8 K-mica -2.79 10.18 12.97 KAl3Si3O10(OH)2 Kaolinite -0.37 5.33 5.71 Al2Si2O5(OH)4 - O2(g) -62.13 -65.02 -2.89 O2 + O2(g) -62.42 -65.31 -2.89 O2 Quartz -1.40 -5.38 -3.98 SiO2 SiO2(a) -2.67 -5.38 -2.71 SiO2 @@ -2899,7 +2899,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 6.730e-06 6.730e-06 ----------------------------Description of solution---------------------------- pH = 8.987 Charge balance - pe = -3.532 Adjusted to redox equilibrium + pe = -3.794 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 2 Density (g/cm³) = 0.99705 Volume (L) = 1.00297 @@ -2929,12 +2929,12 @@ Al 5.993e-07 Al(OH)2+ 2.295e-12 2.285e-12 -11.639 -11.641 -0.002 (0) AlOH+2 3.060e-16 3.007e-16 -15.514 -15.522 -0.008 -27.86 Al+3 3.247e-20 3.122e-20 -19.489 -19.506 -0.017 -42.50 -H(0) 1.747e-14 - H2 8.737e-15 8.737e-15 -14.059 -14.059 0.000 28.61 +H(0) 5.847e-14 + H2 2.923e-14 2.923e-14 -13.534 -13.534 0.000 28.61 K 1.406e-05 K+ 1.406e-05 1.400e-05 -4.852 -4.854 -0.002 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -64.263 -64.263 0.000 30.40 + O2 0.000e+00 0.000e+00 -65.294 -65.294 0.000 30.40 Si 2.872e-05 H4SiO4 2.511e-05 2.511e-05 -4.600 -4.600 0.000 52.08 H3SiO4- 3.606e-06 3.590e-06 -5.443 -5.445 -0.002 27.95 @@ -2947,12 +2947,12 @@ Si 2.872e-05 Al(OH)3(a) -3.35 7.45 10.80 Al(OH)3 Chalcedony -1.05 -4.60 -3.55 SiO2 Gibbsite -0.59 7.45 8.05 Al(OH)3 - H2(g) -10.96 -14.06 -3.10 H2 + H2(g) -10.43 -13.53 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -3.09 -2.21 0.88 KAlSi3O8 K-mica -0.28 12.69 12.97 KAl3Si3O10(OH)2 Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -61.37 -64.26 -2.89 O2 + O2(g) -62.40 -65.29 -2.89 O2 Quartz -0.62 -4.60 -3.98 SiO2 SiO2(a) -1.89 -4.60 -2.71 SiO2 @@ -2990,7 +2990,7 @@ E: Kaolinite -> K-mica 2.6017e+06 3.2848e+01 4.4087e+00 -4.2499e+00 Phase SI log IAP log K(T, P) Initial Final Delta Gibbsite -1.76 6.29 8.05 0.000e+00 0 0.000e+00 -K-mica 0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 +K-mica -0.00 12.97 12.97 0.000e+00 4.218e-05 4.218e-05 Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 -----------------------------Solution composition------------------------------ @@ -3004,7 +3004,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 ----------------------------Description of solution---------------------------- pH = 9.338 Charge balance - pe = -4.301 Adjusted to redox equilibrium + pe = 9.034 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 10 Density (g/cm³) = 0.99706 Volume (L) = 1.00297 @@ -3016,7 +3016,7 @@ Kaolinite -0.57 5.14 5.71 6.730e-06 0 -6.730e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -1.219e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 3497 + Iterations = 3126 Total H = 1.110123e+02 Total O = 5.550672e+01 @@ -3034,12 +3034,12 @@ Al 9.244e-08 Al(OH)2+ 7.020e-14 6.946e-14 -13.154 -13.158 -0.005 (0) AlOH+2 4.247e-18 4.070e-18 -17.372 -17.390 -0.018 -27.84 Al+3 2.069e-22 1.882e-22 -21.684 -21.725 -0.041 -42.46 -H(0) 1.194e-13 - H2 5.971e-14 5.971e-14 -13.224 -13.224 0.000 28.61 +H(0) 2.554e-40 + H2 1.277e-40 1.277e-40 -39.894 -39.894 0.000 28.61 K 8.445e-05 K+ 8.445e-05 8.355e-05 -4.073 -4.078 -0.005 8.99 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -65.932 -65.932 0.000 30.40 +O(0) 5.321e-13 + O2 2.661e-13 2.661e-13 -12.575 -12.575 0.000 30.40 Si 2.534e-04 H4SiO4 1.913e-04 1.913e-04 -3.718 -3.718 0.000 52.08 H3SiO4- 6.207e-05 6.141e-05 -4.207 -4.212 -0.005 27.95 @@ -3052,12 +3052,12 @@ Si 2.534e-04 Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3 Chalcedony -0.17 -3.72 -3.55 SiO2 Gibbsite -1.76 6.29 8.05 Al(OH)3 - H2(g) -10.12 -13.22 -3.10 H2 + H2(g) -36.79 -39.89 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -0.48 0.39 0.88 KAlSi3O8 - K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 + K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4 - O2(g) -63.04 -65.93 -2.89 O2 + O2(g) -9.68 -12.58 -2.89 O2 Quartz 0.26 -3.72 -3.98 SiO2 SiO2(a) -1.01 -3.72 -2.71 SiO2 @@ -3110,7 +3110,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 ----------------------------Description of solution---------------------------- pH = 9.388 Charge balance - pe = -4.487 Adjusted to redox equilibrium + pe = 8.980 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 14 Density (g/cm³) = 0.99707 Volume (L) = 1.00297 @@ -3120,7 +3120,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.275e-04 Temperature (°C) = 25.00 - Electrical balance (eq) = -1.219e-09 + Electrical balance (eq) = -1.220e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 1790 Total H = 1.110123e+02 @@ -3140,12 +3140,12 @@ Al 5.973e-08 Al(OH)2+ 3.600e-14 3.553e-14 -13.444 -13.449 -0.006 (0) AlOH+2 1.954e-18 1.855e-18 -17.709 -17.732 -0.023 -27.83 Al+3 8.576e-23 7.641e-23 -22.067 -22.117 -0.050 -42.44 -H(0) 2.228e-13 - H2 1.114e-13 1.114e-13 -12.953 -12.953 0.000 28.61 +H(0) 2.598e-40 + H2 1.299e-40 1.299e-40 -39.886 -39.886 0.000 28.61 K 1.273e-04 K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006 8.99 -O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -66.474 -66.474 0.000 30.40 +O(0) 5.144e-13 + O2 2.572e-13 2.572e-13 -12.590 -12.590 0.000 30.40 Si 3.819e-04 H4SiO4 2.797e-04 2.797e-04 -3.553 -3.553 0.000 52.08 H3SiO4- 1.021e-04 1.008e-04 -3.991 -3.996 -0.006 27.95 @@ -3158,12 +3158,12 @@ Si 3.819e-04 Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3 Chalcedony -0.00 -3.55 -3.55 SiO2 Gibbsite -2.00 6.05 8.05 Al(OH)3 - H2(g) -9.85 -12.95 -3.10 H2 + H2(g) -36.79 -39.89 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O K-feldspar -0.00 0.87 0.88 KAlSi3O8 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4 - O2(g) -63.58 -66.47 -2.89 O2 + O2(g) -9.70 -12.59 -2.89 O2 Quartz 0.43 -3.55 -3.98 SiO2 SiO2(a) -0.84 -3.55 -2.71 SiO2 @@ -3259,8 +3259,8 @@ H(0) 1.416e-33 H2 7.078e-34 7.079e-34 -33.150 -33.150 0.000 28.61 K 1.039e-03 K+ 1.039e-03 1.000e-03 -2.983 -3.000 -0.017 9.01 -O(0) 1.663e-26 - O2 8.315e-27 8.317e-27 -26.080 -26.080 0.000 30.40 +O(0) 1.731e-26 + O2 8.655e-27 8.658e-27 -26.063 -26.063 0.000 30.40 Si 6.661e-06 H3SiO4- 6.208e-06 5.974e-06 -5.207 -5.224 -0.017 27.98 H4SiO4 4.050e-07 4.051e-07 -6.393 -6.392 0.000 52.08 @@ -3279,7 +3279,7 @@ Si 6.661e-06 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 K_H 8.00 8.00 0.00 KH Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 - O2(g) -23.19 -26.08 -2.89 O2 + O2(g) -23.17 -26.06 -2.89 O2 Quartz -2.41 -6.39 -3.98 SiO2 SiO2(a) -3.68 -6.39 -2.71 SiO2 @@ -3334,7 +3334,7 @@ H(0) 1.415e-25 K 2.666e-03 K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 Si 6.390e-06 H4SiO4 6.380e-06 6.382e-06 -5.195 -5.195 0.000 52.08 H3SiO4- 9.803e-09 9.410e-09 -8.009 -8.026 -0.018 27.98 @@ -3353,7 +3353,7 @@ Si 6.390e-06 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 K_H 4.41 4.41 0.00 KH Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -3408,7 +3408,7 @@ H(0) 1.415e-25 K 2.666e-03 K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 Si 6.412e-04 H4SiO4 6.402e-04 6.404e-04 -3.194 -3.194 0.000 52.08 H3SiO4- 9.837e-07 9.443e-07 -6.007 -6.025 -0.018 27.98 @@ -3427,7 +3427,7 @@ Si 6.412e-04 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 K_H 4.41 4.41 0.00 KH Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 Quartz 0.79 -3.19 -3.98 SiO2 SiO2(a) -0.48 -3.19 -2.71 SiO2 @@ -3482,7 +3482,7 @@ H(0) 1.416e-25 K 1.018e-08 K+ 1.018e-08 1.000e-08 -7.992 -8.000 -0.008 8.99 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.085 -42.085 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.067 -42.067 0.000 30.40 Si 3.205e-01 H4SiO4 3.200e-01 3.200e-01 -0.495 -0.495 0.000 52.08 H3SiO4- 4.803e-04 4.719e-04 -3.318 -3.326 -0.008 27.96 @@ -3501,7 +3501,7 @@ Si 3.205e-01 K-mica -5.40 7.57 12.97 KAl3Si3O10(OH)2 K_H -1.00 -1.00 0.00 KH Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.07 -2.89 O2 Quartz 3.49 -0.49 -3.98 SiO2 SiO2(a) 2.22 -0.49 -2.71 SiO2 @@ -3590,8 +3590,8 @@ H(0) 1.415e-33 H2 7.077e-34 7.079e-34 -33.150 -33.150 0.000 28.61 K 1.043e-03 K+ 1.043e-03 1.000e-03 -2.982 -3.000 -0.018 9.01 -O(0) 1.663e-26 - O2 8.314e-27 8.317e-27 -26.080 -26.080 0.000 30.40 +O(0) 1.731e-26 + O2 8.655e-27 8.658e-27 -26.063 -26.063 0.000 30.40 Si 6.703e-04 H3SiO4- 6.249e-04 5.995e-04 -3.204 -3.222 -0.018 27.98 H4SiO4 4.064e-05 4.066e-05 -4.391 -4.391 0.000 52.08 @@ -3610,7 +3610,7 @@ Si 6.703e-04 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 K_H 8.00 8.00 0.00 KH Kaolinite -2.39 3.31 5.71 Al2Si2O5(OH)4 - O2(g) -23.19 -26.08 -2.89 O2 + O2(g) -23.17 -26.06 -2.89 O2 Quartz -0.41 -4.39 -3.98 SiO2 SiO2(a) -1.68 -4.39 -2.71 SiO2 @@ -3665,7 +3665,7 @@ H(0) 1.415e-25 K 2.666e-03 K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 Si 6.412e-04 H4SiO4 6.402e-04 6.404e-04 -3.194 -3.194 0.000 52.08 H3SiO4- 9.837e-07 9.443e-07 -6.007 -6.025 -0.018 27.98 @@ -3684,7 +3684,7 @@ Si 6.412e-04 K-mica -0.00 12.97 12.97 KAl3Si3O10(OH)2 K_H 4.41 4.41 0.00 KH Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 Quartz 0.79 -3.19 -3.98 SiO2 SiO2(a) -0.48 -3.19 -2.71 SiO2 @@ -3739,7 +3739,7 @@ H(0) 1.415e-25 K 2.666e-03 K+ 2.666e-03 2.558e-03 -2.574 -2.592 -0.018 9.01 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 Si 6.390e-06 H4SiO4 6.380e-06 6.382e-06 -5.195 -5.195 0.000 52.08 H3SiO4- 9.803e-09 9.410e-09 -8.009 -8.026 -0.018 27.98 @@ -3758,7 +3758,7 @@ Si 6.390e-06 K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2 K_H 4.41 4.41 0.00 KH Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 @@ -3813,7 +3813,7 @@ H(0) 1.416e-25 K 1.000e-08 K+ 1.000e-08 1.000e-08 -8.000 -8.000 -0.000 8.98 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 Si 6.392e-06 H4SiO4 6.383e-06 6.383e-06 -5.195 -5.195 0.000 52.08 H3SiO4- 9.415e-09 9.411e-09 -8.026 -8.026 -0.000 27.94 @@ -3832,7 +3832,7 @@ Si 6.392e-06 K-mica -5.41 7.56 12.97 KAl3Si3O10(OH)2 K_H -1.00 -1.00 0.00 KH Kaolinite -0.00 5.71 5.71 Al2Si2O5(OH)4 - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 Quartz -1.21 -5.20 -3.98 SiO2 SiO2(a) -2.48 -5.20 -2.71 SiO2 diff --git a/phreeqc3-examples/ex6A-B.sel b/phreeqc3-examples/ex6A-B.sel index 81e9f18a..22e870d3 100644 --- a/phreeqc3-examples/ex6A-B.sel +++ b/phreeqc3-examples/ex6A-B.sel @@ -1,22 +1,22 @@ sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar 1 i_soln 1 -99 -99 -99 6.99738 4 -1.0000e+03 -6.9974e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990 - 2 react 1 -99 0 1 7.00369 10.3679 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -3.8080 -10.6919 -14.6949 - 3 react 1 -99 0 1 8.20884 9.16277 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648 - 4 react 1 -99 0 1 9.10706 8.26452 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429 - 5 react 1 -99 0 1 9.38811 7.98357 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 -0.0000 -0.0000 - 6 react 1 -99 0 1 8.35063 9.02099 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 + 2 react 1 -99 0 1 7.00369 10.3636 -7.5756e+00 -7.0037e+00 -7.0990e+00 1.0000e+01 -2.6579e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8080 -10.6919 -14.6949 + 3 react 1 -99 0 1 8.20884 9.15841 -5.6626e+00 -8.2088e+00 -5.1950e+00 1.7849e-06 1.7849e-06 1.0000e+01 -2.1784e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8618 -5.8648 + 4 react 1 -99 0 1 9.10706 8.2602 -4.6991e+00 -9.1071e+00 -4.4650e+00 0.0000e+00 0.0000e+00 9.7604e-06 9.7604e-06 1.0000e+01 -2.0101e-05 0.0000e+00 0.0000e+00 -0.7300 0.0000 0.0000 -2.5429 + 5 react 1 -99 0 1 9.38811 7.97856 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.9998e+00 -1.9091e-04 -2.0015 -0.7195 0.0000 0.0000 + 6 react 1 -99 0 1 8.35063 9.01662 -5.5202e+00 -8.3506e+00 -5.1950e+00 1.0000e+01 -3.0245e-06 1.0000e+00 1.2397e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0000 -1.5776 -5.5806 7 react 1 -99 0 1 9.06827 -3.25856 -4.6603e+00 -9.0683e+00 -4.2503e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2815e-05 1.0000e+00 1.0830e-05 0.0000e+00 0.0000e+00 -0.9448 0.0000 0.0000 -2.1135 8 react 1 -99 0 1 7.02917 -1.25493 -7.3981e+00 -7.0292e+00 -6.9215e+00 1.1996e-08 1.1996e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9565 -13.9595 - 8 react 1 -99 0 2 7.10321 11.4626 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817 + 8 react 1 -99 0 2 7.10321 11.467 -7.0971e+00 -7.1032e+00 -6.6206e+00 4.7312e-08 4.7312e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6787 -12.6817 8 react 1 -99 0 3 7.2381 -1.23219 -6.7961e+00 -7.2381e+00 -6.3199e+00 1.1631e-07 1.1631e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3406 -11.3436 8 react 1 -99 0 4 7.44792 -1.59012 -6.4952e+00 -7.4479e+00 -6.0195e+00 2.5047e-07 2.5047e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6490 -5.9288 -9.9318 8 react 1 -99 0 5 7.71092 -2.00241 -6.1942e+00 -7.7109e+00 -5.7200e+00 5.1404e-07 5.1404e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4663 -8.4693 - 8 react 1 -99 0 6 7.89183 9.81356 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182 - 8 react 1 -99 0 7 8.17443 9.60703 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0727 -2.0422 -6.0452 + 8 react 1 -99 0 6 7.89183 9.8092 -6.0005e+00 -7.8918e+00 -5.5278e+00 8.0972e-07 8.0972e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6657 -3.5152 -7.5182 + 8 react 1 -99 0 7 8.17443 9.60262 -5.6997e+00 -8.1744e+00 -5.2313e+00 1.6364e-06 1.6364e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -0.0727 -2.0422 -6.0452 8 react 1 -99 0 8 8.48037 -2.7668 -5.3990e+00 -8.4804e+00 -5.0859e+00 0.0000e+00 0.0000e+00 1.7143e-06 1.7143e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1091 -0.0000 -1.3266 -5.1114 - 8 react 1 -99 0 9 8.77515 8.985 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771 + 8 react 1 -99 0 9 8.77515 8.98055 -5.0983e+00 -8.7752e+00 -4.8164e+00 0.0000e+00 0.0000e+00 3.6971e-06 3.6971e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3786 0.0000 -0.7312 -3.9771 8 react 1 -99 0 10 9.03134 -3.37462 -4.7979e+00 -9.0313e+00 -4.5510e+00 0.0000e+00 0.0000e+00 7.7032e-06 7.7032e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6440 -0.0000 -0.1746 -2.8896 - 8 react 1 -99 0 11 9.07064 8.46955 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 0.0000 -2.1358 - 8 react 1 -99 0 12 9.22303 8.3958 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 -0.0000 -1.2950 + 8 react 1 -99 0 11 9.07064 8.46515 -4.6626e+00 -9.0706e+00 -4.2614e+00 0.0000e+00 0.0000e+00 6.2948e-07 6.2948e-07 1.0136e-05 1.0136e-05 0.0000e+00 0.0000e+00 -0.9336 0.0000 -0.0000 -2.1358 + 8 react 1 -99 0 12 9.22303 8.39138 -4.3726e+00 -9.2230e+00 -3.9885e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3540 -0.2950 0.0000 -1.2950 8 react 1 -99 0 13 9.30283 -3.51486 -4.1800e+00 -9.3028e+00 -3.8123e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6210 -0.4766 -0.0000 -0.7610 - 8 react 1 -99 0 14 9.38811 8.43824 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 -0.0000 + 8 react 1 -99 0 14 9.38811 8.43384 -3.9009e+00 -9.3881e+00 -3.5533e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3616e-05 6.3616e-05 9.0932e-06 9.0932e-06 -2.0015 -0.7195 -0.0000 0.0000 diff --git a/phreeqc3-examples/ex7.out b/phreeqc3-examples/ex7.out index 344fbc59..5632da70 100644 --- a/phreeqc3-examples/ex7.out +++ b/phreeqc3-examples/ex7.out @@ -102,7 +102,7 @@ Initial solution 1. H(0) 1.416e-25 H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40 + O2 0.000e+00 0.000e+00 -42.063 -42.063 0.000 30.40 ------------------------------Saturation indices------------------------------- @@ -110,7 +110,7 @@ O(0) 0.000e+00 H2(g) -22.05 -25.15 -3.10 H2 H2O(g) -1.50 0.00 1.50 H2O - O2(g) -39.19 -42.08 -2.89 O2 + O2(g) -39.17 -42.06 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -172,19 +172,19 @@ C(-4) 4.428e-25 C(4) 5.972e-03 HCO3- 4.857e-03 4.452e-03 -2.314 -2.351 -0.038 24.63 CO2 1.075e-03 1.076e-03 -2.969 -2.968 0.000 34.43 - CaHCO3+ 3.189e-05 2.927e-05 -4.496 -4.534 -0.037 122.68 + CaHCO3+ 3.189e-05 2.927e-05 -4.496 -4.534 -0.037 9.71 CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60 CO3-2 2.752e-06 1.943e-06 -5.560 -5.711 -0.151 -3.73 (CO2)2 2.121e-08 2.125e-08 -7.673 -7.673 0.001 68.87 Ca 2.453e-03 Ca+2 2.415e-03 1.704e-03 -2.617 -2.768 -0.151 -17.97 - CaHCO3+ 3.189e-05 2.927e-05 -4.496 -4.534 -0.037 122.68 + CaHCO3+ 3.189e-05 2.927e-05 -4.496 -4.534 -0.037 9.71 CaCO3 5.554e-06 5.563e-06 -5.255 -5.255 0.001 -14.60 CaOH+ 2.879e-09 2.632e-09 -8.541 -8.580 -0.039 (0) H(0) 5.087e-15 H2 2.544e-15 2.548e-15 -14.595 -14.594 0.001 28.61 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -63.193 -63.192 0.001 30.40 + O2 0.000e+00 0.000e+00 -63.176 -63.175 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -196,7 +196,7 @@ O(0) 0.000e+00 CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 H2(g) -11.49 -14.59 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -60.30 -63.19 -2.89 O2 + O2(g) -60.28 -63.18 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -296,8 +296,8 @@ Reaction 1. pH = 6.829 Charge balance pe = -3.721 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 459 - Density (g/cm³) = 0.99737 - Volume (L) = 1.00307 + Density (g/cm³) = 0.99738 + Volume (L) = 1.00306 Viscosity (mPa s) = 0.89504 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.354e-03 @@ -325,14 +325,14 @@ C(-4) 5.001e-04 C(4) 6.472e-03 HCO3- 4.931e-03 4.518e-03 -2.307 -2.345 -0.038 24.63 CO2 1.503e-03 1.504e-03 -2.823 -2.823 0.000 34.43 - CaHCO3+ 3.232e-05 2.966e-05 -4.490 -4.528 -0.037 122.68 - CaCO3 4.086e-06 4.093e-06 -5.389 -5.388 0.001 -14.60 + CaHCO3+ 3.234e-05 2.967e-05 -4.490 -4.528 -0.037 9.71 + CaCO3 4.086e-06 4.092e-06 -5.389 -5.388 0.001 -14.60 CO3-2 2.030e-06 1.431e-06 -5.692 -5.844 -0.152 -3.72 (CO2)2 4.147e-08 4.154e-08 -7.382 -7.382 0.001 68.87 Ca 2.453e-03 - Ca+2 2.417e-03 1.702e-03 -2.617 -2.769 -0.152 -17.97 - CaHCO3+ 3.232e-05 2.966e-05 -4.490 -4.528 -0.037 122.68 - CaCO3 4.086e-06 4.093e-06 -5.389 -5.388 0.001 -14.60 + Ca+2 2.416e-03 1.702e-03 -2.617 -2.769 -0.152 -17.97 + CaHCO3+ 3.234e-05 2.967e-05 -4.490 -4.528 -0.037 9.71 + CaCO3 4.086e-06 4.092e-06 -5.389 -5.388 0.001 -14.60 CaOH+ 2.088e-09 1.908e-09 -8.680 -8.720 -0.039 (0) H(0) 8.575e-10 H2 4.288e-10 4.295e-10 -9.368 -9.367 0.001 28.61 @@ -346,7 +346,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.708 -84.748 -0.040 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.647 -73.646 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.629 -73.629 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -360,7 +360,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.98 -7.16 -3.18 N2 NH3(g) -8.38 -6.61 1.77 NH3 - O2(g) -70.75 -73.65 -2.89 O2 + O2(g) -70.74 -73.63 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -431,20 +431,20 @@ C(-4) 1.000e-03 C(4) 6.972e-03 HCO3- 5.003e-03 4.582e-03 -2.301 -2.339 -0.038 24.63 CO2 1.932e-03 1.934e-03 -2.714 -2.714 0.000 34.43 - CaHCO3+ 3.275e-05 3.004e-05 -4.485 -4.522 -0.038 122.68 + CaHCO3+ 3.277e-05 3.005e-05 -4.485 -4.522 -0.038 9.71 CaCO3 3.265e-06 3.271e-06 -5.486 -5.485 0.001 -14.60 CO3-2 1.627e-06 1.145e-06 -5.789 -5.941 -0.152 -3.72 (CO2)2 6.852e-08 6.864e-08 -7.164 -7.163 0.001 68.87 Ca 2.453e-03 Ca+2 2.417e-03 1.700e-03 -2.617 -2.770 -0.153 -17.97 - CaHCO3+ 3.275e-05 3.004e-05 -4.485 -4.522 -0.038 122.68 + CaHCO3+ 3.277e-05 3.005e-05 -4.485 -4.522 -0.038 9.71 CaCO3 3.265e-06 3.271e-06 -5.486 -5.485 0.001 -14.60 CaOH+ 1.646e-09 1.503e-09 -8.784 -8.823 -0.039 (0) H(0) 9.577e-10 H2 4.789e-10 4.797e-10 -9.320 -9.319 0.001 28.61 N(-3) 1.398e-04 NH4+ 1.394e-04 1.268e-04 -3.856 -3.897 -0.041 (0) - NH3 3.844e-07 3.850e-07 -6.415 -6.414 0.001 (0) + NH3 3.844e-07 3.850e-07 -6.415 -6.415 0.001 (0) N(0) 2.470e-07 N2 1.235e-07 1.237e-07 -6.908 -6.908 0.001 29.29 N(3) 0.000e+00 @@ -452,7 +452,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.804 -84.845 -0.041 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.743 -73.742 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.725 -73.725 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -466,7 +466,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.73 -6.91 -3.18 N2 NH3(g) -8.18 -6.41 1.77 NH3 - O2(g) -70.85 -73.74 -2.89 O2 + O2(g) -70.83 -73.72 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -520,7 +520,7 @@ Reaction 1. Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 15 + Iterations = 16 Total H = 1.110191e+02 Total O = 5.552361e+01 @@ -537,13 +537,13 @@ C(-4) 1.500e-03 C(4) 7.472e-03 HCO3- 5.074e-03 4.646e-03 -2.295 -2.333 -0.038 24.63 CO2 2.361e-03 2.364e-03 -2.627 -2.626 0.000 34.43 - CaHCO3+ 3.317e-05 3.041e-05 -4.479 -4.517 -0.038 122.68 + CaHCO3+ 3.318e-05 3.042e-05 -4.479 -4.517 -0.038 9.71 CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001 -14.60 CO3-2 1.370e-06 9.631e-07 -5.863 -6.016 -0.153 -3.72 (CO2)2 1.024e-07 1.025e-07 -6.990 -6.989 0.001 68.87 Ca 2.453e-03 Ca+2 2.417e-03 1.698e-03 -2.617 -2.770 -0.153 -17.97 - CaHCO3+ 3.317e-05 3.041e-05 -4.479 -4.517 -0.038 122.68 + CaHCO3+ 3.318e-05 3.042e-05 -4.479 -4.517 -0.038 9.71 CaCO3 2.742e-06 2.747e-06 -5.562 -5.561 0.001 -14.60 CaOH+ 1.364e-09 1.245e-09 -8.865 -8.905 -0.039 (0) H(0) 1.008e-09 @@ -558,7 +558,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.879 -84.920 -0.041 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.787 -73.787 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.770 -73.769 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -572,7 +572,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.61 -6.78 -3.18 N2 NH3(g) -8.09 -6.32 1.77 NH3 - O2(g) -70.89 -73.79 -2.89 O2 + O2(g) -70.88 -73.77 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -657,13 +657,13 @@ C(-4) 1.550e-03 C(4) 7.935e-03 HCO3- 5.144e-03 4.708e-03 -2.289 -2.327 -0.038 24.63 CO2 2.753e-03 2.757e-03 -2.560 -2.560 0.000 34.43 - CaHCO3+ 3.358e-05 3.077e-05 -4.474 -4.512 -0.038 122.68 + CaHCO3+ 3.359e-05 3.079e-05 -4.474 -4.512 -0.038 9.71 CaCO3 2.411e-06 2.415e-06 -5.618 -5.617 0.001 -14.60 CO3-2 1.208e-06 8.481e-07 -5.918 -6.072 -0.154 -3.72 (CO2)2 1.392e-07 1.395e-07 -6.856 -6.855 0.001 68.87 Ca 2.453e-03 Ca+2 2.417e-03 1.695e-03 -2.617 -2.771 -0.154 -17.96 - CaHCO3+ 3.358e-05 3.077e-05 -4.474 -4.512 -0.038 122.68 + CaHCO3+ 3.359e-05 3.079e-05 -4.474 -4.512 -0.038 9.71 CaCO3 2.411e-06 2.415e-06 -5.618 -5.617 0.001 -14.60 CaOH+ 1.184e-09 1.080e-09 -8.927 -8.966 -0.040 (0) H(0) 9.779e-10 @@ -678,7 +678,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.824 -84.865 -0.041 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.761 -73.760 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.744 -73.743 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -692,7 +692,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995 N2(g) -3.44 -6.62 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -8.03 -6.26 1.77 NH3 - O2(g) -70.87 -73.76 -2.89 O2 + O2(g) -70.85 -73.74 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -749,7 +749,7 @@ N2(g) -3.02 9.612e-04 1.000 0.000e+00 2.567e-06 2.567e-06 pe = -3.320 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 477 Density (g/cm³) = 0.99741 - Volume (L) = 1.00320 + Volume (L) = 1.00319 Viscosity (mPa s) = 0.89735 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.837e-03 @@ -777,13 +777,13 @@ C(-4) 1.483e-03 C(4) 9.640e-03 HCO3- 5.419e-03 4.953e-03 -2.266 -2.305 -0.039 24.64 CO2 4.182e-03 4.187e-03 -2.379 -2.378 0.001 34.43 - CaHCO3+ 3.516e-05 3.219e-05 -4.454 -4.492 -0.038 122.68 + CaHCO3+ 3.518e-05 3.220e-05 -4.454 -4.492 -0.038 9.71 CaCO3 1.746e-06 1.749e-06 -5.758 -5.757 0.001 -14.60 CO3-2 8.851e-07 6.179e-07 -6.053 -6.209 -0.156 -3.71 (CO2)2 3.213e-07 3.218e-07 -6.493 -6.492 0.001 68.87 Ca 2.453e-03 Ca+2 2.416e-03 1.685e-03 -2.617 -2.773 -0.156 -17.96 - CaHCO3+ 3.516e-05 3.219e-05 -4.454 -4.492 -0.038 122.68 + CaHCO3+ 3.518e-05 3.220e-05 -4.454 -4.492 -0.038 9.71 CaCO3 1.746e-06 1.749e-06 -5.758 -5.757 0.001 -14.60 CaOH+ 8.161e-10 7.438e-10 -9.088 -9.129 -0.040 (0) H(0) 8.711e-10 @@ -798,7 +798,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.645 -84.687 -0.042 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.661 -73.660 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.643 -73.642 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -812,7 +812,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.995 N2(g) -3.02 -6.19 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -7.89 -6.12 1.77 NH3 - O2(g) -70.77 -73.66 -2.89 O2 + O2(g) -70.75 -73.64 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -880,7 +880,7 @@ N2(g) -2.58 2.636e-03 1.000 0.000e+00 2.006e-05 2.006e-05 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 22 + Iterations = 23 Total H = 1.110207e+02 Total O = 5.553344e+01 @@ -897,13 +897,13 @@ C(-4) 1.372e-03 C(4) 1.249e-02 CO2 6.509e-03 6.517e-03 -2.187 -2.186 0.001 34.43 HCO3- 5.940e-03 5.416e-03 -2.226 -2.266 -0.040 24.64 - CaHCO3+ 3.812e-05 3.480e-05 -4.419 -4.458 -0.040 122.68 + CaHCO3+ 3.813e-05 3.482e-05 -4.419 -4.458 -0.040 9.72 CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60 (CO2)2 7.781e-07 7.796e-07 -6.109 -6.108 0.001 68.87 - CO3-2 6.869e-07 4.747e-07 -6.163 -6.324 -0.160 -3.70 + CO3-2 6.868e-07 4.747e-07 -6.163 -6.324 -0.160 -3.70 Ca 2.453e-03 Ca+2 2.414e-03 1.667e-03 -2.617 -2.778 -0.161 -17.95 - CaHCO3+ 3.812e-05 3.480e-05 -4.419 -4.458 -0.040 122.68 + CaHCO3+ 3.813e-05 3.482e-05 -4.419 -4.458 -0.040 9.72 CaCO3 1.327e-06 1.329e-06 -5.877 -5.876 0.001 -14.60 CaOH+ 5.685e-10 5.168e-10 -9.245 -9.287 -0.041 (0) H(0) 7.648e-10 @@ -918,7 +918,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.437 -84.480 -0.043 29.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.548 -73.547 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.530 -73.530 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -932,7 +932,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994 N2(g) -2.58 -5.75 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -7.75 -5.98 1.77 NH3 - O2(g) -70.65 -73.55 -2.89 O2 + O2(g) -70.64 -73.53 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -989,7 +989,7 @@ N2(g) -2.13 7.467e-03 1.000 0.000e+00 1.430e-04 1.430e-04 pe = -3.000 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 530 Density (g/cm³) = 0.99754 - Volume (L) = 1.00338 + Volume (L) = 1.00337 Viscosity (mPa s) = 0.90075 Activity of water = 1.000 Ionic strength (mol/kgw) = 9.214e-03 @@ -1009,7 +1009,7 @@ N2(g) -2.13 7.467e-03 1.000 0.000e+00 1.430e-04 1.430e-04 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.537e-07 6.903e-07 -6.123 -6.161 -0.038 0.00 + H+ 7.537e-07 6.904e-07 -6.123 -6.161 -0.038 0.00 OH- 1.622e-08 1.466e-08 -7.790 -7.834 -0.044 -4.04 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.07 C(-4) 1.221e-03 @@ -1017,13 +1017,13 @@ C(-4) 1.221e-03 C(4) 1.643e-02 CO2 9.579e-03 9.592e-03 -2.019 -2.018 0.001 34.43 HCO3- 6.803e-03 6.178e-03 -2.167 -2.209 -0.042 24.64 - CaHCO3+ 4.289e-05 3.901e-05 -4.368 -4.409 -0.041 122.69 + CaHCO3+ 4.291e-05 3.902e-05 -4.367 -4.409 -0.041 9.72 (CO2)2 1.685e-06 1.689e-06 -5.773 -5.772 0.001 68.87 CaCO3 1.152e-06 1.155e-06 -5.938 -5.938 0.001 -14.60 CO3-2 6.171e-07 4.198e-07 -6.210 -6.377 -0.167 -3.68 Ca 2.453e-03 Ca+2 2.409e-03 1.638e-03 -2.618 -2.786 -0.168 -17.94 - CaHCO3+ 4.289e-05 3.901e-05 -4.368 -4.409 -0.041 122.69 + CaHCO3+ 4.291e-05 3.902e-05 -4.367 -4.409 -0.041 9.72 CaCO3 1.152e-06 1.155e-06 -5.938 -5.938 0.001 -14.60 CaOH+ 4.347e-10 3.935e-10 -9.362 -9.405 -0.043 (0) H(0) 6.743e-10 @@ -1038,7 +1038,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -84.183 -84.228 -0.045 29.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.439 -73.438 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.421 -73.420 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1052,7 +1052,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.994 N2(g) -2.13 -5.30 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -7.61 -5.84 1.77 NH3 - O2(g) -70.55 -73.44 -2.89 O2 + O2(g) -70.53 -73.42 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1093,7 +1093,7 @@ Component log P P phi Initial Final Delta CH4(g) -0.17 6.819e-01 0.998 0.000e+00 3.152e-02 3.152e-02 CO2(g) -0.43 3.697e-01 0.994 0.000e+00 1.709e-02 1.709e-02 H2O(g) -1.50 3.162e-02 0.993 0.000e+00 1.462e-03 1.462e-03 -N2(g) -1.77 1.683e-02 1.000 0.000e+00 7.780e-04 7.780e-04 +N2(g) -1.77 1.683e-02 1.000 0.000e+00 7.779e-04 7.779e-04 -----------------------------Solution composition------------------------------ @@ -1137,14 +1137,14 @@ C(-4) 1.071e-03 C(4) 2.029e-02 CO2 1.248e-02 1.250e-02 -1.904 -1.903 0.001 34.43 HCO3- 7.756e-03 7.015e-03 -2.110 -2.154 -0.044 24.65 - CaHCO3+ 4.799e-05 4.348e-05 -4.319 -4.362 -0.043 122.69 + CaHCO3+ 4.801e-05 4.350e-05 -4.319 -4.362 -0.043 9.72 (CO2)2 2.862e-06 2.869e-06 -5.543 -5.542 0.001 68.87 - CaCO3 1.119e-06 1.121e-06 -5.951 -5.950 0.001 -14.60 + CaCO3 1.118e-06 1.121e-06 -5.951 -5.950 0.001 -14.60 CO3-2 6.204e-07 4.152e-07 -6.207 -6.382 -0.174 -3.66 Ca 2.453e-03 Ca+2 2.404e-03 1.608e-03 -2.619 -2.794 -0.175 -17.92 - CaHCO3+ 4.799e-05 4.348e-05 -4.319 -4.362 -0.043 122.69 - CaCO3 1.119e-06 1.121e-06 -5.951 -5.950 0.001 -14.60 + CaHCO3+ 4.801e-05 4.350e-05 -4.319 -4.362 -0.043 9.72 + CaCO3 1.118e-06 1.121e-06 -5.951 -5.950 0.001 -14.60 CaOH+ 3.734e-10 3.365e-10 -9.428 -9.473 -0.045 (0) H(0) 6.106e-10 H2 3.053e-10 3.060e-10 -9.515 -9.514 0.001 28.61 @@ -1158,7 +1158,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.957 -84.004 -0.047 29.56 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.353 -73.352 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.336 -73.335 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1172,7 +1172,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 N2(g) -1.77 -4.95 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -7.50 -5.73 1.77 NH3 - O2(g) -70.46 -73.35 -2.89 O2 + O2(g) -70.44 -73.33 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1228,7 +1228,7 @@ N2(g) -1.60 2.537e-02 1.001 0.000e+00 2.608e-03 2.608e-03 pH = 6.071 Charge balance pe = -2.876 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 588 - Density (g/cm³) = 0.99767 + Density (g/cm³) = 0.99768 Volume (L) = 1.00356 Viscosity (mPa s) = 0.90362 Activity of water = 0.999 @@ -1257,13 +1257,13 @@ C(-4) 9.699e-04 C(4) 2.277e-02 CO2 1.436e-02 1.439e-02 -1.843 -1.842 0.001 34.43 HCO3- 8.350e-03 7.534e-03 -2.078 -2.123 -0.045 24.65 - CaHCO3+ 5.109e-05 4.618e-05 -4.292 -4.336 -0.044 122.69 + CaHCO3+ 5.112e-05 4.620e-05 -4.291 -4.335 -0.044 9.72 (CO2)2 3.789e-06 3.799e-06 -5.421 -5.420 0.001 68.87 CaCO3 1.109e-06 1.112e-06 -5.955 -5.954 0.001 -14.60 CO3-2 6.280e-07 4.162e-07 -6.202 -6.381 -0.179 -3.65 Ca 2.453e-03 Ca+2 2.401e-03 1.590e-03 -2.620 -2.799 -0.179 -17.92 - CaHCO3+ 5.109e-05 4.618e-05 -4.292 -4.336 -0.044 122.69 + CaHCO3+ 5.112e-05 4.620e-05 -4.291 -4.335 -0.044 9.72 CaCO3 1.109e-06 1.112e-06 -5.955 -5.954 0.001 -14.60 CaOH+ 3.456e-10 3.106e-10 -9.461 -9.508 -0.046 (0) H(0) 5.750e-10 @@ -1278,7 +1278,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.832 -83.880 -0.048 29.56 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.301 -73.300 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.284 -73.283 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1292,7 +1292,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 N2(g) -1.60 -4.77 -3.18 N2 Pressure 0.0 atm, phi 1.001 NH3(g) -7.45 -5.68 1.77 NH3 - O2(g) -70.41 -73.30 -2.89 O2 + O2(g) -70.39 -73.28 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1349,7 +1349,7 @@ N2(g) -1.51 3.068e-02 1.001 0.000e+00 6.827e-03 6.827e-03 pe = -2.853 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 600 Density (g/cm³) = 0.99770 - Volume (L) = 1.00365 + Volume (L) = 1.00364 Viscosity (mPa s) = 0.90420 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.105e-02 @@ -1360,7 +1360,7 @@ N2(g) -1.51 3.068e-02 1.001 0.000e+00 6.827e-03 6.827e-03 Pressure (atm) = 1.10 Electrical balance (eq) = -1.216e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 20 + Iterations = 21 Total H = 1.110340e+02 Total O = 5.556019e+01 @@ -1377,15 +1377,15 @@ C(-4) 9.119e-04 C(4) 2.415e-02 CO2 1.543e-02 1.546e-02 -1.812 -1.811 0.001 34.43 HCO3- 8.653e-03 7.798e-03 -2.063 -2.108 -0.045 24.65 - CaHCO3+ 5.266e-05 4.754e-05 -4.279 -4.323 -0.044 122.69 + CaHCO3+ 5.268e-05 4.756e-05 -4.278 -4.323 -0.044 9.72 (CO2)2 4.373e-06 4.384e-06 -5.359 -5.358 0.001 68.87 CaCO3 1.100e-06 1.103e-06 -5.959 -5.958 0.001 -14.60 CO3-2 6.294e-07 4.151e-07 -6.201 -6.382 -0.181 -3.65 Ca 2.453e-03 Ca+2 2.399e-03 1.581e-03 -2.620 -2.801 -0.181 -17.91 - CaHCO3+ 5.266e-05 4.754e-05 -4.279 -4.323 -0.044 122.69 + CaHCO3+ 5.268e-05 4.756e-05 -4.278 -4.323 -0.044 9.72 CaCO3 1.100e-06 1.103e-06 -5.959 -5.958 0.001 -14.60 - CaOH+ 3.315e-10 2.977e-10 -9.479 -9.526 -0.047 (0) + CaOH+ 3.315e-10 2.976e-10 -9.479 -9.526 -0.047 (0) H(0) 5.562e-10 H2 2.781e-10 2.788e-10 -9.556 -9.555 0.001 28.61 N(-3) 3.805e-03 @@ -1398,7 +1398,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.770 -83.818 -0.049 29.56 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.272 -73.271 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.255 -73.254 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1412,7 +1412,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 N2(g) -1.51 -4.69 -3.18 N2 Pressure 0.0 atm, phi 1.001 NH3(g) -7.43 -5.66 1.77 NH3 - O2(g) -70.38 -73.27 -2.89 O2 + O2(g) -70.36 -73.25 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1468,7 +1468,7 @@ N2(g) -1.48 3.341e-02 1.001 0.000e+00 1.550e-02 1.550e-02 pH = 6.047 Charge balance pe = -2.841 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 605 - Density (g/cm³) = 0.99771 + Density (g/cm³) = 0.99772 Volume (L) = 1.00376 Viscosity (mPa s) = 0.90448 Activity of water = 0.999 @@ -1497,13 +1497,13 @@ C(-4) 8.824e-04 C(4) 2.483e-02 CO2 1.597e-02 1.600e-02 -1.797 -1.796 0.001 34.43 HCO3- 8.795e-03 7.921e-03 -2.056 -2.101 -0.045 24.65 - CaHCO3+ 5.338e-05 4.816e-05 -4.273 -4.317 -0.045 122.69 + CaHCO3+ 5.340e-05 4.818e-05 -4.272 -4.317 -0.045 9.72 (CO2)2 4.685e-06 4.697e-06 -5.329 -5.328 0.001 68.87 CaCO3 1.093e-06 1.096e-06 -5.961 -5.960 0.001 -14.60 CO3-2 6.288e-07 4.138e-07 -6.201 -6.383 -0.182 -3.64 Ca 2.453e-03 Ca+2 2.398e-03 1.577e-03 -2.620 -2.802 -0.182 -17.91 - CaHCO3+ 5.338e-05 4.816e-05 -4.273 -4.317 -0.045 122.69 + CaHCO3+ 5.340e-05 4.818e-05 -4.272 -4.317 -0.045 9.72 CaCO3 1.093e-06 1.096e-06 -5.961 -5.960 0.001 -14.60 CaOH+ 3.247e-10 2.913e-10 -9.489 -9.536 -0.047 (0) H(0) 5.469e-10 @@ -1518,7 +1518,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.741 -83.790 -0.049 29.56 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.258 -73.256 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.240 -73.239 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1532,7 +1532,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 N2(g) -1.48 -4.65 -3.18 N2 Pressure 0.0 atm, phi 1.001 NH3(g) -7.42 -5.65 1.77 NH3 - O2(g) -70.36 -73.26 -2.89 O2 + O2(g) -70.35 -73.24 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1589,7 +1589,7 @@ N2(g) -1.46 3.477e-02 1.001 0.000e+00 3.297e-02 3.297e-02 pe = -2.835 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 607 Density (g/cm³) = 0.99772 - Volume (L) = 1.00397 + Volume (L) = 1.00396 Viscosity (mPa s) = 0.90461 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.126e-02 @@ -1617,13 +1617,13 @@ C(-4) 8.676e-04 C(4) 2.517e-02 CO2 1.624e-02 1.627e-02 -1.789 -1.789 0.001 34.43 HCO3- 8.862e-03 7.979e-03 -2.052 -2.098 -0.046 24.65 - CaHCO3+ 5.371e-05 4.845e-05 -4.270 -4.315 -0.045 122.69 + CaHCO3+ 5.373e-05 4.847e-05 -4.270 -4.315 -0.045 9.73 (CO2)2 4.845e-06 4.858e-06 -5.315 -5.314 0.001 68.87 CaCO3 1.090e-06 1.092e-06 -5.963 -5.962 0.001 -14.60 CO3-2 6.281e-07 4.129e-07 -6.202 -6.384 -0.182 -3.64 Ca 2.452e-03 Ca+2 2.397e-03 1.575e-03 -2.620 -2.803 -0.183 -17.91 - CaHCO3+ 5.371e-05 4.845e-05 -4.270 -4.315 -0.045 122.69 + CaHCO3+ 5.373e-05 4.847e-05 -4.270 -4.315 -0.045 9.73 CaCO3 1.090e-06 1.092e-06 -5.963 -5.962 0.001 -14.60 CaOH+ 3.213e-10 2.882e-10 -9.493 -9.540 -0.047 (0) H(0) 5.423e-10 @@ -1638,7 +1638,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.727 -83.776 -0.049 29.56 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.250 -73.249 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.233 -73.232 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1652,7 +1652,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.993 N2(g) -1.46 -4.63 -3.18 N2 Pressure 0.0 atm, phi 1.001 NH3(g) -7.42 -5.65 1.77 NH3 - O2(g) -70.36 -73.25 -2.89 O2 + O2(g) -70.34 -73.23 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1715,10 +1715,10 @@ CO2(g) -1.50 3.162e-02 2.997e-02 2.997e-02 0.000e+00 H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00 N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00 -WARNING: While initializing gas phase composition by equilibrating: - Found definitions of gas` critical temperature and pressure. - Going to use Peng-Robinson in subsequent calculations. +While initializing gas phase composition by equilibrating: + Found definitions of gas critical temperature and pressure. + Going to use Peng-Robinson in subsequent calculations. ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- @@ -1803,13 +1803,13 @@ C(-4) 8.710e-07 C(4) 5.991e-03 HCO3- 4.861e-03 4.455e-03 -2.313 -2.351 -0.038 24.63 CO2 1.090e-03 1.091e-03 -2.963 -2.962 0.000 34.43 - CaHCO3+ 3.191e-05 2.929e-05 -4.496 -4.533 -0.037 122.68 + CaHCO3+ 3.191e-05 2.929e-05 -4.496 -4.533 -0.037 9.71 CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61 CO3-2 2.717e-06 1.918e-06 -5.566 -5.717 -0.151 -3.73 (CO2)2 2.182e-08 2.186e-08 -7.661 -7.660 0.001 68.87 Ca 2.453e-03 Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 - CaHCO3+ 3.191e-05 2.929e-05 -4.496 -4.533 -0.037 122.68 + CaHCO3+ 3.191e-05 2.929e-05 -4.496 -4.533 -0.037 9.71 CaCO3 5.482e-06 5.491e-06 -5.261 -5.260 0.001 -14.61 CaOH+ 2.840e-09 2.596e-09 -8.547 -8.586 -0.039 (0) H(0) 1.898e-10 @@ -1824,7 +1824,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.172 -83.212 -0.040 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.337 -72.336 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.320 -72.319 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1838,7 +1838,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 N2(g) -4.45 -7.63 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -9.60 -7.83 1.77 NH3 - O2(g) -69.44 -72.34 -2.89 O2 + O2(g) -69.43 -72.32 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -1923,13 +1923,13 @@ C(-4) 1.742e-06 C(4) 6.010e-03 HCO3- 4.864e-03 4.458e-03 -2.313 -2.351 -0.038 24.63 CO2 1.106e-03 1.108e-03 -2.956 -2.956 0.000 34.43 - CaHCO3+ 3.193e-05 2.930e-05 -4.496 -4.533 -0.037 122.68 + CaHCO3+ 3.193e-05 2.930e-05 -4.496 -4.533 -0.037 9.71 CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61 CO3-2 2.680e-06 1.892e-06 -5.572 -5.723 -0.151 -3.73 (CO2)2 2.248e-08 2.252e-08 -7.648 -7.647 0.001 68.87 Ca 2.453e-03 Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 - CaHCO3+ 3.193e-05 2.930e-05 -4.496 -4.533 -0.037 122.68 + CaHCO3+ 3.193e-05 2.930e-05 -4.496 -4.533 -0.037 9.71 CaCO3 5.407e-06 5.416e-06 -5.267 -5.266 0.001 -14.61 CaOH+ 2.799e-09 2.559e-09 -8.553 -8.592 -0.039 (0) H(0) 2.249e-10 @@ -1944,7 +1944,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.211 -83.251 -0.040 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.484 -72.484 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.467 -72.466 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -1958,7 +1958,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 N2(g) -4.15 -7.33 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -9.34 -7.57 1.77 NH3 - O2(g) -69.59 -72.48 -2.89 O2 + O2(g) -69.57 -72.47 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2043,13 +2043,13 @@ C(-4) 2.613e-06 C(4) 6.029e-03 HCO3- 4.866e-03 4.460e-03 -2.313 -2.351 -0.038 24.63 CO2 1.123e-03 1.124e-03 -2.950 -2.949 0.000 34.43 - CaHCO3+ 3.194e-05 2.932e-05 -4.496 -4.533 -0.037 122.68 + CaHCO3+ 3.194e-05 2.932e-05 -4.496 -4.533 -0.037 9.71 CaCO3 5.334e-06 5.343e-06 -5.273 -5.272 0.001 -14.61 CO3-2 2.644e-06 1.867e-06 -5.578 -5.729 -0.151 -3.73 (CO2)2 2.315e-08 2.319e-08 -7.635 -7.635 0.001 68.87 Ca 2.453e-03 Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 - CaHCO3+ 3.194e-05 2.932e-05 -4.496 -4.533 -0.037 122.68 + CaHCO3+ 3.194e-05 2.932e-05 -4.496 -4.533 -0.037 9.71 CaCO3 5.334e-06 5.343e-06 -5.273 -5.272 0.001 -14.61 CaOH+ 2.760e-09 2.523e-09 -8.559 -8.598 -0.039 (0) H(0) 2.480e-10 @@ -2064,7 +2064,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.235 -83.275 -0.040 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.569 -72.569 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.552 -72.551 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2078,7 +2078,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 N2(g) -3.97 -7.15 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -9.19 -7.42 1.77 NH3 - O2(g) -69.68 -72.57 -2.89 O2 + O2(g) -69.66 -72.55 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2135,7 +2135,7 @@ N2(g) -3.85 1.418e-04 1.000 0.000e+00 1.345e-04 1.345e-04 pe = -3.581 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 457 Density (g/cm³) = 0.99733 - Volume (L) = 1.00309 + Volume (L) = 1.00308 Viscosity (mPa s) = 0.89463 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.293e-03 @@ -2163,13 +2163,13 @@ C(-4) 3.485e-06 C(4) 6.048e-03 HCO3- 4.869e-03 4.463e-03 -2.313 -2.350 -0.038 24.63 CO2 1.139e-03 1.140e-03 -2.943 -2.943 0.000 34.43 - CaHCO3+ 3.196e-05 2.933e-05 -4.495 -4.533 -0.037 122.68 + CaHCO3+ 3.196e-05 2.933e-05 -4.495 -4.533 -0.037 9.71 CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61 CO3-2 2.609e-06 1.842e-06 -5.583 -5.735 -0.151 -3.73 (CO2)2 2.383e-08 2.387e-08 -7.623 -7.622 0.001 68.87 Ca 2.453e-03 Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 - CaHCO3+ 3.196e-05 2.933e-05 -4.495 -4.533 -0.037 122.68 + CaHCO3+ 3.196e-05 2.933e-05 -4.495 -4.533 -0.037 9.71 CaCO3 5.263e-06 5.272e-06 -5.279 -5.278 0.001 -14.61 CaOH+ 2.722e-09 2.488e-09 -8.565 -8.604 -0.039 (0) H(0) 2.656e-10 @@ -2184,7 +2184,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.252 -83.292 -0.040 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.629 -72.628 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.611 -72.610 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2198,7 +2198,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 N2(g) -3.85 -7.02 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -9.08 -7.31 1.77 NH3 - O2(g) -69.74 -72.63 -2.89 O2 + O2(g) -69.72 -72.61 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2283,13 +2283,13 @@ C(-4) 6.970e-06 C(4) 6.123e-03 HCO3- 4.879e-03 4.472e-03 -2.312 -2.349 -0.038 24.63 CO2 1.204e-03 1.206e-03 -2.919 -2.919 0.000 34.43 - CaHCO3+ 3.202e-05 2.939e-05 -4.495 -4.532 -0.037 122.68 + CaHCO3+ 3.202e-05 2.939e-05 -4.495 -4.532 -0.037 9.71 CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61 CO3-2 2.479e-06 1.749e-06 -5.606 -5.757 -0.151 -3.73 (CO2)2 2.664e-08 2.668e-08 -7.574 -7.574 0.001 68.87 Ca 2.453e-03 Ca+2 2.416e-03 1.704e-03 -2.617 -2.769 -0.152 -17.98 - CaHCO3+ 3.202e-05 2.939e-05 -4.495 -4.532 -0.037 122.68 + CaHCO3+ 3.202e-05 2.939e-05 -4.495 -4.532 -0.037 9.71 CaCO3 4.998e-06 5.006e-06 -5.301 -5.300 0.001 -14.61 CaOH+ 2.580e-09 2.358e-09 -8.588 -8.627 -0.039 (0) H(0) 3.114e-10 @@ -2304,7 +2304,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.297 -83.338 -0.040 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.767 -72.766 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.750 -72.749 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2318,7 +2318,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 N2(g) -3.55 -6.72 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -8.82 -7.05 1.77 NH3 - O2(g) -69.87 -72.77 -2.89 O2 + O2(g) -69.86 -72.75 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2374,7 +2374,7 @@ N2(g) -3.24 5.690e-04 1.000 0.000e+00 5.396e-04 5.396e-04 pH = 6.878 Charge balance pe = -3.582 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 458 - Density (g/cm³) = 0.99733 + Density (g/cm³) = 0.99734 Volume (L) = 1.00310 Viscosity (mPa s) = 0.89486 Activity of water = 1.000 @@ -2403,13 +2403,13 @@ C(-4) 1.394e-05 C(4) 6.274e-03 HCO3- 4.900e-03 4.490e-03 -2.310 -2.348 -0.038 24.63 CO2 1.335e-03 1.336e-03 -2.875 -2.874 0.000 34.43 - CaHCO3+ 3.215e-05 2.950e-05 -4.493 -4.530 -0.037 122.68 + CaHCO3+ 3.215e-05 2.950e-05 -4.493 -4.530 -0.037 9.71 CaCO3 4.545e-06 4.553e-06 -5.342 -5.342 0.001 -14.61 CO3-2 2.256e-06 1.591e-06 -5.647 -5.798 -0.152 -3.73 (CO2)2 3.273e-08 3.278e-08 -7.485 -7.484 0.001 68.87 Ca 2.453e-03 Ca+2 2.416e-03 1.703e-03 -2.617 -2.769 -0.152 -17.98 - CaHCO3+ 3.215e-05 2.950e-05 -4.493 -4.530 -0.037 122.68 + CaHCO3+ 3.215e-05 2.950e-05 -4.493 -4.530 -0.037 9.71 CaCO3 4.545e-06 4.553e-06 -5.342 -5.342 0.001 -14.61 CaOH+ 2.337e-09 2.135e-09 -8.631 -8.671 -0.039 (0) H(0) 3.610e-10 @@ -2424,7 +2424,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.350 -83.390 -0.040 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -72.895 -72.894 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.878 -72.877 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2438,7 +2438,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 N2(g) -3.24 -6.42 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -8.58 -6.81 1.77 NH3 - O2(g) -70.00 -72.89 -2.89 O2 + O2(g) -69.98 -72.88 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2495,7 +2495,7 @@ N2(g) -2.94 1.137e-03 1.000 0.000e+00 1.079e-03 1.079e-03 pe = -3.536 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 460 Density (g/cm³) = 0.99734 - Volume (L) = 1.00313 + Volume (L) = 1.00312 Viscosity (mPa s) = 0.89515 Activity of water = 1.000 Ionic strength (mol/kgw) = 7.365e-03 @@ -2523,13 +2523,13 @@ C(-4) 2.788e-05 C(4) 6.577e-03 HCO3- 4.943e-03 4.529e-03 -2.306 -2.344 -0.038 24.63 CO2 1.596e-03 1.598e-03 -2.797 -2.797 0.000 34.43 - CaHCO3+ 3.241e-05 2.973e-05 -4.489 -4.527 -0.037 122.68 + CaHCO3+ 3.241e-05 2.973e-05 -4.489 -4.527 -0.037 9.71 CaCO3 3.864e-06 3.871e-06 -5.413 -5.412 0.001 -14.61 CO3-2 1.921e-06 1.354e-06 -5.716 -5.868 -0.152 -3.73 (CO2)2 4.677e-08 4.685e-08 -7.330 -7.329 0.001 68.87 Ca 2.453e-03 Ca+2 2.417e-03 1.702e-03 -2.617 -2.769 -0.152 -17.98 - CaHCO3+ 3.241e-05 2.973e-05 -4.489 -4.527 -0.037 122.68 + CaHCO3+ 3.241e-05 2.973e-05 -4.489 -4.527 -0.037 9.71 CaCO3 3.864e-06 3.871e-06 -5.413 -5.412 0.001 -14.61 CaOH+ 1.970e-09 1.800e-09 -8.706 -8.745 -0.039 (0) H(0) 4.105e-10 @@ -2544,7 +2544,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.413 -83.453 -0.040 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.007 -73.006 0.001 30.40 + O2 0.000e+00 0.000e+00 -72.989 -72.989 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2558,7 +2558,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 N2(g) -2.94 -6.12 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -8.34 -6.57 1.77 NH3 - O2(g) -70.11 -73.01 -2.89 O2 + O2(g) -70.10 -72.99 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2643,13 +2643,13 @@ C(-4) 5.573e-05 C(4) 7.193e-03 HCO3- 5.037e-03 4.613e-03 -2.298 -2.336 -0.038 24.63 CO2 2.117e-03 2.120e-03 -2.674 -2.674 0.000 34.43 - CaHCO3+ 3.297e-05 3.023e-05 -4.482 -4.520 -0.038 122.68 + CaHCO3+ 3.297e-05 3.023e-05 -4.482 -4.520 -0.038 9.71 CaCO3 3.016e-06 3.022e-06 -5.521 -5.520 0.001 -14.61 CO3-2 1.505e-06 1.059e-06 -5.822 -5.975 -0.153 -3.73 (CO2)2 8.234e-08 8.248e-08 -7.084 -7.084 0.001 68.87 Ca 2.453e-03 Ca+2 2.417e-03 1.699e-03 -2.617 -2.770 -0.153 -17.97 - CaHCO3+ 3.297e-05 3.023e-05 -4.482 -4.520 -0.038 122.68 + CaHCO3+ 3.297e-05 3.023e-05 -4.482 -4.520 -0.038 9.71 CaCO3 3.016e-06 3.022e-06 -5.521 -5.520 0.001 -14.61 CaOH+ 1.511e-09 1.380e-09 -8.821 -8.860 -0.039 (0) H(0) 4.548e-10 @@ -2664,7 +2664,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.489 -83.529 -0.041 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.096 -73.095 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.079 -73.078 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2678,7 +2678,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.999 N2(g) -2.64 -5.82 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -8.13 -6.36 1.77 NH3 - O2(g) -70.20 -73.10 -2.89 O2 + O2(g) -70.19 -73.08 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2734,7 +2734,7 @@ N2(g) -2.36 4.407e-03 1.000 0.000e+00 4.181e-03 4.181e-03 pH = 6.540 Charge balance pe = -3.309 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 471 - Density (g/cm³) = 0.99737 + Density (g/cm³) = 0.99738 Volume (L) = 1.00326 Viscosity (mPa s) = 0.89657 Activity of water = 1.000 @@ -2763,13 +2763,13 @@ C(-4) 1.088e-04 C(4) 8.394e-03 HCO3- 5.246e-03 4.799e-03 -2.280 -2.319 -0.039 24.63 CO2 3.110e-03 3.114e-03 -2.507 -2.507 0.001 34.43 - CaHCO3+ 3.418e-05 3.131e-05 -4.466 -4.504 -0.038 122.68 + CaHCO3+ 3.418e-05 3.131e-05 -4.466 -4.504 -0.038 9.71 CaCO3 2.212e-06 2.216e-06 -5.655 -5.654 0.001 -14.60 CO3-2 1.114e-06 7.800e-07 -5.953 -6.108 -0.155 -3.72 (CO2)2 1.777e-07 1.780e-07 -6.750 -6.750 0.001 68.87 Ca 2.453e-03 Ca+2 2.416e-03 1.691e-03 -2.617 -2.772 -0.155 -17.97 - CaHCO3+ 3.418e-05 3.131e-05 -4.466 -4.504 -0.038 122.68 + CaHCO3+ 3.418e-05 3.131e-05 -4.466 -4.504 -0.038 9.71 CaCO3 2.212e-06 2.216e-06 -5.655 -5.654 0.001 -14.60 CaOH+ 1.066e-09 9.727e-10 -8.972 -9.012 -0.040 (0) H(0) 4.883e-10 @@ -2784,7 +2784,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.571 -83.612 -0.041 29.54 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.158 -73.157 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.140 -73.140 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2798,7 +2798,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.998 N2(g) -2.36 -5.53 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -7.94 -6.17 1.77 NH3 - O2(g) -70.26 -73.16 -2.89 O2 + O2(g) -70.25 -73.14 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -2854,8 +2854,8 @@ N2(g) -2.06 8.751e-03 1.000 0.000e+00 8.306e-03 8.306e-03 pH = 6.360 Charge balance pe = -3.139 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 490 - Density (g/cm³) = 0.99742 - Volume (L) = 1.00345 + Density (g/cm³) = 0.99743 + Volume (L) = 1.00344 Viscosity (mPa s) = 0.89810 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.155e-03 @@ -2883,13 +2883,13 @@ C(-4) 2.173e-04 C(4) 1.092e-02 HCO3- 5.738e-03 5.237e-03 -2.241 -2.281 -0.040 24.64 CO2 5.139e-03 5.146e-03 -2.289 -2.289 0.001 34.43 - CaHCO3+ 3.699e-05 3.381e-05 -4.432 -4.471 -0.039 122.68 + CaHCO3+ 3.699e-05 3.381e-05 -4.432 -4.471 -0.039 9.71 CaCO3 1.577e-06 1.580e-06 -5.802 -5.801 0.001 -14.60 CO3-2 8.103e-07 5.622e-07 -6.091 -6.250 -0.159 -3.71 (CO2)2 4.851e-07 4.860e-07 -6.314 -6.313 0.001 68.87 Ca 2.452e-03 Ca+2 2.414e-03 1.673e-03 -2.617 -2.776 -0.159 -17.96 - CaHCO3+ 3.699e-05 3.381e-05 -4.432 -4.471 -0.039 122.68 + CaHCO3+ 3.699e-05 3.381e-05 -4.432 -4.471 -0.039 9.71 CaCO3 1.577e-06 1.580e-06 -5.802 -5.801 0.001 -14.60 CaOH+ 6.985e-10 6.355e-10 -9.156 -9.197 -0.041 (0) H(0) 5.119e-10 @@ -2904,7 +2904,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.653 -83.695 -0.042 29.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.199 -73.198 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.182 -73.181 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -2918,7 +2918,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.997 N2(g) -2.06 -5.23 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -7.76 -5.99 1.77 NH3 - O2(g) -70.31 -73.20 -2.89 O2 + O2(g) -70.29 -73.18 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3003,13 +3003,13 @@ C(-4) 4.337e-04 C(4) 1.604e-02 CO2 9.180e-03 9.193e-03 -2.037 -2.037 0.001 34.43 HCO3- 6.813e-03 6.187e-03 -2.167 -2.209 -0.042 24.64 - CaHCO3+ 4.294e-05 3.905e-05 -4.367 -4.408 -0.041 122.69 + CaHCO3+ 4.294e-05 3.905e-05 -4.367 -4.408 -0.041 9.72 (CO2)2 1.548e-06 1.551e-06 -5.810 -5.809 0.001 68.87 CaCO3 1.205e-06 1.207e-06 -5.919 -5.918 0.001 -14.60 CO3-2 6.457e-07 4.392e-07 -6.190 -6.357 -0.167 -3.69 Ca 2.452e-03 Ca+2 2.408e-03 1.636e-03 -2.618 -2.786 -0.168 -17.94 - CaHCO3+ 4.294e-05 3.905e-05 -4.367 -4.408 -0.041 122.69 + CaHCO3+ 4.294e-05 3.905e-05 -4.367 -4.408 -0.041 9.72 CaCO3 1.205e-06 1.207e-06 -5.919 -5.918 0.001 -14.60 CaOH+ 4.540e-10 4.109e-10 -9.343 -9.386 -0.043 (0) H(0) 5.262e-10 @@ -3024,7 +3024,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.711 -83.756 -0.045 29.55 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.223 -73.222 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.206 -73.205 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -3038,7 +3038,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.996 N2(g) -1.76 -4.94 -3.18 N2 Pressure 0.0 atm, phi 1.000 NH3(g) -7.59 -5.82 1.77 NH3 - O2(g) -70.33 -73.22 -2.89 O2 + O2(g) -70.31 -73.20 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -3094,8 +3094,8 @@ N2(g) -1.46 3.459e-02 1.001 0.000e+00 3.292e-02 3.292e-02 pH = 6.022 Charge balance pe = -2.811 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 611 - Density (g/cm³) = 0.99773 - Volume (L) = 1.00454 + Density (g/cm³) = 0.99774 + Volume (L) = 1.00453 Viscosity (mPa s) = 0.90495 Activity of water = 0.999 Ionic strength (mol/kgw) = 1.135e-02 @@ -3123,13 +3123,13 @@ C(-4) 8.641e-04 C(4) 2.622e-02 CO2 1.720e-02 1.723e-02 -1.764 -1.764 0.001 34.43 HCO3- 8.951e-03 8.057e-03 -2.048 -2.094 -0.046 24.66 - CaHCO3+ 5.413e-05 4.881e-05 -4.267 -4.311 -0.045 122.69 + CaHCO3+ 5.416e-05 4.884e-05 -4.266 -4.311 -0.045 9.73 (CO2)2 5.435e-06 5.450e-06 -5.265 -5.264 0.001 68.87 CaCO3 1.047e-06 1.049e-06 -5.980 -5.979 0.001 -14.60 CO3-2 6.054e-07 3.974e-07 -6.218 -6.401 -0.183 -3.64 Ca 2.451e-03 Ca+2 2.396e-03 1.572e-03 -2.621 -2.804 -0.183 -17.91 - CaHCO3+ 5.413e-05 4.881e-05 -4.267 -4.311 -0.045 122.69 + CaHCO3+ 5.416e-05 4.884e-05 -4.266 -4.311 -0.045 9.73 CaCO3 1.047e-06 1.049e-06 -5.980 -5.979 0.001 -14.60 CaOH+ 3.058e-10 2.742e-10 -9.515 -9.562 -0.047 (0) H(0) 5.340e-10 @@ -3144,7 +3144,7 @@ N(3) 0.000e+00 N(5) 0.000e+00 NO3- 0.000e+00 0.000e+00 -83.732 -83.781 -0.049 29.56 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -73.237 -73.236 0.001 30.40 + O2 0.000e+00 0.000e+00 -73.220 -73.218 0.001 30.40 ------------------------------Saturation indices------------------------------- @@ -3158,7 +3158,7 @@ O(0) 0.000e+00 H2O(g) -1.50 -0.00 1.50 H2O Pressure 0.0 atm, phi 0.992 N2(g) -1.46 -4.64 -3.18 N2 Pressure 0.0 atm, phi 1.001 NH3(g) -7.43 -5.66 1.77 NH3 - O2(g) -70.34 -73.24 -2.89 O2 + O2(g) -70.33 -73.22 -2.89 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/phreeqc3-examples/ex7.sel b/phreeqc3-examples/ex7.sel index ce9b0612..f83f48d4 100644 --- a/phreeqc3-examples/ex7.sel +++ b/phreeqc3-examples/ex7.sel @@ -15,7 +15,7 @@ 2 react 1.0000e+00 -0.3204 -0.2586 -1.4585 -7.4178 1.1000e+00 1.0429e+00 2.3104e+01 4.5606e-01 5.2388e-01 3.2968e-02 0.0000e+00 3 i_gas -99 -1.5001 -21.5512 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3 react 1.0000e-03 -1.4939 -3.2574 -4.4529 -9.5994 6.4111e-02 6.0800e-02 2.3190e+01 3.0424e-02 5.2421e-04 3.3415e-05 0.0000e+00 - 3 react 2.0000e-03 -1.4874 -2.9563 -4.1504 -9.3376 6.5180e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7058e-05 0.0000e+00 + 3 react 2.0000e-03 -1.4874 -2.9563 -4.1504 -9.3376 6.5179e-02 6.1814e-02 2.3190e+01 3.0880e-02 1.0486e-03 6.7058e-05 0.0000e+00 3 react 3.0000e-03 -1.4811 -2.7802 -3.9735 -9.1856 6.6249e-02 6.2828e-02 2.3190e+01 3.1336e-02 1.5730e-03 1.0076e-04 0.0000e+00 3 react 4.0000e-03 -1.4748 -2.6552 -3.8481 -9.0783 6.7318e-02 6.3843e-02 2.3190e+01 3.1792e-02 2.0975e-03 1.3450e-04 0.0000e+00 3 react 8.0000e-03 -1.4506 -2.3542 -3.5462 -8.8236 7.1596e-02 6.7900e-02 2.3190e+01 3.3615e-02 4.1953e-03 2.6955e-04 0.0000e+00 diff --git a/phreeqc3-examples/ex8.out b/phreeqc3-examples/ex8.out index d7c0b898..9291f692 100644 --- a/phreeqc3-examples/ex8.out +++ b/phreeqc3-examples/ex8.out @@ -120,8 +120,8 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 1.000e-01 Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 1.615e-38 - O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40 +O(0) 1.681e-38 + O2 8.404e-39 8.600e-39 -38.076 -38.066 0.010 30.40 Zn 1.000e-07 Zn+2 9.102e-08 3.424e-08 -7.041 -7.465 -0.425 -24.68 ZnOH+ 4.790e-09 3.742e-09 -8.320 -8.427 -0.107 (0) @@ -135,7 +135,7 @@ Zn 1.000e-07 H2(g) -24.05 -27.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.19 -38.08 -2.89 O2 + O2(g) -35.17 -38.07 -2.89 O2 Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -214,8 +214,8 @@ N(5) 1.000e-01 NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.77 Na 9.981e-02 Na+ 9.981e-02 7.836e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 1.615e-38 - O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 30.40 +O(0) 1.681e-38 + O2 8.404e-39 8.600e-39 -38.076 -38.066 0.010 30.40 Zn 1.000e-04 Zn+2 9.103e-05 3.423e-05 -4.041 -4.466 -0.425 -24.68 ZnOH+ 4.789e-06 3.741e-06 -5.320 -5.427 -0.107 (0) @@ -229,7 +229,7 @@ Zn 1.000e-04 H2(g) -24.05 -27.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - O2(g) -35.19 -38.08 -2.89 O2 + O2(g) -35.17 -38.07 -2.89 O2 Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -297,7 +297,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.00 -5.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.272e-04 + NaOH is reactant 1.000e+01 1.000e+01 1.273e-04 ------------------------------Surface composition------------------------------ @@ -344,7 +344,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 5.000 Charge balance - pe = 15.095 Adjusted to redox equilibrium + pe = 15.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -356,7 +356,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -1.123e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 16 + Iterations = 17 Total H = 1.110122e+02 Total O = 5.580609e+01 @@ -369,20 +369,20 @@ Hfo_w OH- 1.324e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.347 -43.337 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 -N(0) 1.543e-06 - N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 -N(3) 2.412e-13 - NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -52.660 -52.788 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -57.042 -57.032 0.010 24.42 +N(0) 1.588e-06 + N2 7.940e-07 8.125e-07 -6.100 -6.090 0.010 29.29 +N(3) 2.426e-13 + NO2- 2.426e-13 1.828e-13 -12.615 -12.738 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77 Na 9.987e-02 Na+ 9.987e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 3.858e-06 - O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40 +O(0) 3.970e-06 + O2 1.985e-06 2.031e-06 -5.702 -5.692 0.010 30.40 Zn 9.967e-08 Zn+2 9.967e-08 3.750e-08 -7.001 -7.426 -0.425 -24.68 ZnOH+ 5.245e-12 4.098e-12 -11.280 -11.387 -0.107 (0) @@ -397,9 +397,9 @@ Zn 9.967e-08 Fix_H+ -5.00 -5.00 0.00 H+ H2(g) -40.24 -43.34 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -2.93 -6.10 -3.18 N2 - NH3(g) -58.84 -57.04 1.80 NH3 - O2(g) -2.81 -5.70 -2.89 O2 + N2(g) -2.91 -6.09 -3.18 N2 + NH3(g) -58.83 -57.03 1.80 NH3 + O2(g) -2.80 -5.69 -2.89 O2 Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -434,7 +434,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.25 -5.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.059e-04 + NaOH is reactant 1.000e+01 1.000e+01 1.060e-04 ------------------------------Surface composition------------------------------ @@ -481,7 +481,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 5.250 Charge balance - pe = 14.809 Adjusted to redox equilibrium + pe = 14.808 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -506,20 +506,20 @@ Hfo_w OH- 2.355e-09 1.794e-09 -8.628 -8.746 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.275 -43.265 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 24.42 -N(0) 1.111e-06 - N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 29.29 -N(3) 2.843e-13 - NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -52.874 -53.002 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -57.007 -56.997 0.010 24.42 +N(0) 1.143e-06 + N2 5.714e-07 5.847e-07 -6.243 -6.233 0.010 29.29 +N(3) 2.859e-13 + NO2- 2.859e-13 2.154e-13 -12.544 -12.667 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77 Na 9.990e-02 Na+ 9.990e-02 7.843e-02 -1.000 -1.106 -0.105 -1.09 -O(0) 2.776e-06 - O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40 +O(0) 2.857e-06 + O2 1.429e-06 1.462e-06 -5.845 -5.835 0.010 30.40 Zn 9.910e-08 Zn+2 9.909e-08 3.728e-08 -7.004 -7.428 -0.425 -24.68 ZnOH+ 9.274e-12 7.245e-12 -11.033 -11.140 -0.107 (0) @@ -532,11 +532,11 @@ Zn 9.910e-08 Phase SI** log IAP log K(298 K, 1 atm) Fix_H+ -5.25 -5.25 0.00 H+ - H2(g) -40.17 -43.27 -3.10 H2 + H2(g) -40.16 -43.27 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.07 -6.25 -3.18 N2 - NH3(g) -58.80 -57.01 1.80 NH3 - O2(g) -2.96 -5.85 -2.89 O2 + N2(g) -3.06 -6.23 -3.18 N2 + NH3(g) -58.79 -57.00 1.80 NH3 + O2(g) -2.94 -5.84 -2.89 O2 Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -571,7 +571,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 8.808e-05 + NaOH is reactant 1.000e+01 1.000e+01 8.811e-05 ------------------------------Surface composition------------------------------ @@ -618,7 +618,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 5.500 Charge balance - pe = 14.523 Adjusted to redox equilibrium + pe = 14.522 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -630,7 +630,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -8.214e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 16 + Iterations = 15 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -643,20 +643,20 @@ Hfo_w OH- 4.188e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.204 -43.194 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 -N(0) 7.992e-07 - N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 29.29 -N(3) 3.351e-13 - NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.089 -53.217 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.971 -56.961 0.010 24.42 +N(0) 8.225e-07 + N2 4.112e-07 4.208e-07 -6.386 -6.376 0.010 29.29 +N(3) 3.371e-13 + NO2- 3.371e-13 2.540e-13 -12.472 -12.595 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.991e-02 Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 1.998e-06 - O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 +O(0) 2.056e-06 + O2 1.028e-06 1.052e-06 -5.988 -5.978 0.010 30.40 Zn 9.759e-08 Zn+2 9.757e-08 3.671e-08 -7.011 -7.435 -0.425 -24.68 ZnOH+ 1.624e-11 1.269e-11 -10.789 -10.897 -0.107 (0) @@ -669,11 +669,11 @@ Zn 9.759e-08 Phase SI** log IAP log K(298 K, 1 atm) Fix_H+ -5.50 -5.50 0.00 H+ - H2(g) -40.10 -43.20 -3.10 H2 + H2(g) -40.09 -43.19 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.21 -6.39 -3.18 N2 - NH3(g) -58.77 -56.97 1.80 NH3 - O2(g) -3.10 -5.99 -2.89 O2 + N2(g) -3.20 -6.38 -3.18 N2 + NH3(g) -58.76 -56.96 1.80 NH3 + O2(g) -3.09 -5.98 -2.89 O2 Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -708,7 +708,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 7.292e-05 + NaOH is reactant 1.000e+01 1.000e+01 7.293e-05 ------------------------------Surface composition------------------------------ @@ -755,7 +755,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 5.750 Charge balance - pe = 14.237 Adjusted to redox equilibrium + pe = 14.236 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -767,7 +767,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -6.888e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 15 + Iterations = 16 Total H = 1.110123e+02 Total O = 5.580615e+01 @@ -780,20 +780,20 @@ Hfo_w OH- 7.448e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.132 -43.122 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 -N(0) 5.752e-07 - N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 -N(3) 3.950e-13 - NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.303 -53.431 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.935 -56.925 0.010 24.42 +N(0) 5.919e-07 + N2 2.960e-07 3.029e-07 -6.529 -6.519 0.010 29.29 +N(3) 3.973e-13 + NO2- 3.973e-13 2.994e-13 -12.401 -12.524 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.993e-02 Na+ 9.993e-02 7.846e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 1.438e-06 - O2 7.190e-07 7.357e-07 -6.143 -6.133 0.010 30.40 +O(0) 1.480e-06 + O2 7.399e-07 7.571e-07 -6.131 -6.121 0.010 30.40 Zn 9.369e-08 Zn+2 9.367e-08 3.524e-08 -7.028 -7.453 -0.425 -24.68 ZnOH+ 2.772e-11 2.165e-11 -10.557 -10.664 -0.107 (0) @@ -808,9 +808,9 @@ Zn 9.369e-08 Fix_H+ -5.75 -5.75 0.00 H+ H2(g) -40.02 -43.12 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.36 -6.53 -3.18 N2 - NH3(g) -58.73 -56.94 1.80 NH3 - O2(g) -3.24 -6.13 -2.89 O2 + N2(g) -3.34 -6.52 -3.18 N2 + NH3(g) -58.72 -56.93 1.80 NH3 + O2(g) -3.23 -6.12 -2.89 O2 Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -845,7 +845,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.991e-05 + NaOH is reactant 1.000e+01 1.000e+01 5.992e-05 ------------------------------Surface composition------------------------------ @@ -892,7 +892,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 6.000 Charge balance - pe = 13.952 Adjusted to redox equilibrium + pe = 13.950 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -917,20 +917,20 @@ Hfo_w OH- 1.324e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.061 -43.051 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 -N(0) 4.140e-07 - N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 -N(3) 4.657e-13 - NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.517 -53.645 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.899 -56.889 0.010 24.42 +N(0) 4.260e-07 + N2 2.130e-07 2.180e-07 -6.672 -6.662 0.010 29.29 +N(3) 4.683e-13 + NO2- 4.683e-13 3.529e-13 -12.329 -12.452 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.994e-02 Na+ 9.994e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 1.035e-06 - O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40 +O(0) 1.065e-06 + O2 5.325e-07 5.449e-07 -6.274 -6.264 0.010 30.40 Zn 8.454e-08 Zn+2 8.450e-08 3.179e-08 -7.073 -7.498 -0.425 -24.68 ZnOH+ 4.447e-11 3.474e-11 -10.352 -10.459 -0.107 (0) @@ -945,9 +945,9 @@ Zn 8.454e-08 Fix_H+ -6.00 -6.00 0.00 H+ H2(g) -39.95 -43.05 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.50 -6.67 -3.18 N2 - NH3(g) -58.70 -56.90 1.80 NH3 - O2(g) -3.38 -6.28 -2.89 O2 + N2(g) -3.49 -6.66 -3.18 N2 + NH3(g) -58.69 -56.89 1.80 NH3 + O2(g) -3.37 -6.26 -2.89 O2 Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -982,7 +982,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 4.869e-05 + NaOH is reactant 1.000e+01 1.000e+01 4.870e-05 ------------------------------Surface composition------------------------------ @@ -1029,7 +1029,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 6.250 Charge balance - pe = 13.666 Adjusted to redox equilibrium + pe = 13.665 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -1041,7 +1041,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -4.647e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 - Iterations = 15 + Iterations = 14 Total H = 1.110123e+02 Total O = 5.580617e+01 @@ -1054,20 +1054,20 @@ Hfo_w OH- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.989 -42.979 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 -N(0) 2.979e-07 - N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 29.29 -N(3) 5.489e-13 - NO2- 5.489e-13 4.136e-13 -12.261 -12.383 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.731 -53.859 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.864 -56.854 0.010 24.42 +N(0) 3.066e-07 + N2 1.533e-07 1.569e-07 -6.814 -6.804 0.010 29.29 +N(3) 5.521e-13 + NO2- 5.521e-13 4.159e-13 -12.258 -12.381 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.995e-02 Na+ 9.995e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 7.448e-07 - O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 30.40 +O(0) 7.665e-07 + O2 3.832e-07 3.922e-07 -6.417 -6.407 0.010 30.40 Zn 6.679e-08 Zn+2 6.673e-08 2.510e-08 -7.176 -7.600 -0.425 -24.68 ZnOH+ 6.244e-11 4.878e-11 -10.205 -10.312 -0.107 (0) @@ -1082,9 +1082,9 @@ Zn 6.679e-08 Fix_H+ -6.25 -6.25 0.00 H+ H2(g) -39.88 -42.98 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.64 -6.82 -3.18 N2 - NH3(g) -58.66 -56.86 1.80 NH3 - O2(g) -3.53 -6.42 -2.89 O2 + N2(g) -3.63 -6.80 -3.18 N2 + NH3(g) -58.65 -56.85 1.80 NH3 + O2(g) -3.51 -6.41 -2.89 O2 Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1166,7 +1166,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 6.500 Charge balance - pe = 13.380 Adjusted to redox equilibrium + pe = 13.379 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -1191,20 +1191,20 @@ Hfo_w OH- 4.188e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.921 -42.911 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.918 -42.908 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.956 -54.084 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 -N(0) 2.144e-07 - N2 1.072e-07 1.097e-07 -6.970 -6.960 0.010 29.29 -N(3) 6.470e-13 - NO2- 6.470e-13 4.875e-13 -12.189 -12.312 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.946 -54.074 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.828 -56.818 0.010 24.42 +N(0) 2.206e-07 + N2 1.103e-07 1.129e-07 -6.957 -6.947 0.010 29.29 +N(3) 6.508e-13 + NO2- 6.508e-13 4.903e-13 -12.187 -12.310 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.996e-02 Na+ 9.996e-02 7.848e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 5.360e-07 - O2 2.680e-07 2.742e-07 -6.572 -6.562 0.010 30.40 +O(0) 5.516e-07 + O2 2.758e-07 2.822e-07 -6.559 -6.549 0.010 30.40 Zn 4.243e-08 Zn+2 4.236e-08 1.594e-08 -7.373 -7.798 -0.425 -24.68 ZnOH+ 7.049e-11 5.507e-11 -10.152 -10.259 -0.107 (0) @@ -1219,9 +1219,9 @@ Zn 4.243e-08 Fix_H+ -6.50 -6.50 0.00 H+ H2(g) -39.81 -42.91 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.78 -6.96 -3.18 N2 - NH3(g) -58.62 -56.83 1.80 NH3 - O2(g) -3.67 -6.56 -2.89 O2 + N2(g) -3.77 -6.95 -3.18 N2 + NH3(g) -58.61 -56.82 1.80 NH3 + O2(g) -3.66 -6.55 -2.89 O2 Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1303,7 +1303,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 13.095 Adjusted to redox equilibrium + pe = 13.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -1328,20 +1328,20 @@ Hfo_w OH- 7.448e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.847 -42.837 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 24.42 -N(0) 1.543e-07 - N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 29.29 -N(3) 7.627e-13 - NO2- 7.627e-13 5.746e-13 -12.118 -12.241 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -54.160 -54.288 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.792 -56.782 0.010 24.42 +N(0) 1.588e-07 + N2 7.940e-08 8.125e-08 -7.100 -7.090 0.010 29.29 +N(3) 7.671e-13 + NO2- 7.671e-13 5.779e-13 -12.115 -12.238 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.997e-02 Na+ 9.997e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 3.858e-07 - O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 30.40 +O(0) 3.970e-07 + O2 1.985e-07 2.031e-07 -6.702 -6.692 0.010 30.40 Zn 2.114e-08 Zn+2 2.108e-08 7.929e-09 -7.676 -8.101 -0.425 -24.68 ZnOH+ 6.237e-11 4.872e-11 -10.205 -10.312 -0.107 (0) @@ -1356,9 +1356,9 @@ Zn 2.114e-08 Fix_H+ -6.75 -6.75 0.00 H+ H2(g) -39.74 -42.84 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.93 -7.10 -3.18 N2 - NH3(g) -58.59 -56.79 1.80 NH3 - O2(g) -3.81 -6.70 -2.89 O2 + N2(g) -3.91 -7.09 -3.18 N2 + NH3(g) -58.58 -56.78 1.80 NH3 + O2(g) -3.80 -6.69 -2.89 O2 Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1440,7 +1440,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 12.809 Adjusted to redox equilibrium + pe = 12.808 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -1465,20 +1465,20 @@ Hfo_w H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.775 -42.765 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 -N(0) 1.111e-07 - N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 29.29 -N(3) 8.991e-13 - NO2- 8.991e-13 6.774e-13 -12.046 -12.169 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -54.374 -54.502 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.757 -56.747 0.010 24.42 +N(0) 1.143e-07 + N2 5.714e-08 5.847e-08 -7.243 -7.233 0.010 29.29 +N(3) 9.042e-13 + NO2- 9.042e-13 6.813e-13 -12.044 -12.167 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.998e-02 Na+ 9.998e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 2.776e-07 - O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40 +O(0) 2.857e-07 + O2 1.429e-07 1.462e-07 -6.845 -6.835 0.010 30.40 Zn 8.811e-09 Zn+2 8.761e-09 3.296e-09 -8.057 -8.482 -0.425 -24.68 ZnOH+ 4.610e-11 3.601e-11 -10.336 -10.444 -0.107 (0) @@ -1491,11 +1491,11 @@ Zn 8.811e-09 Phase SI** log IAP log K(298 K, 1 atm) Fix_H+ -7.00 -7.00 0.00 H+ - H2(g) -39.67 -42.77 -3.10 H2 + H2(g) -39.66 -42.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.07 -7.25 -3.18 N2 - NH3(g) -58.55 -56.76 1.80 NH3 - O2(g) -3.96 -6.85 -2.89 O2 + N2(g) -4.06 -7.23 -3.18 N2 + NH3(g) -58.54 -56.75 1.80 NH3 + O2(g) -3.94 -6.84 -2.89 O2 Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1530,7 +1530,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.25 -7.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 1.679e-05 + NaOH is reactant 1.000e+01 1.000e+01 1.680e-05 ------------------------------Surface composition------------------------------ @@ -1577,7 +1577,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.250 Charge balance - pe = 12.523 Adjusted to redox equilibrium + pe = 12.522 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -1602,20 +1602,20 @@ Hfo_w H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.704 -42.694 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 -N(0) 7.992e-08 - N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 -N(3) 1.060e-12 - NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -54.589 -54.717 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.721 -56.711 0.010 24.42 +N(0) 8.225e-08 + N2 4.112e-08 4.208e-08 -7.386 -7.376 0.010 29.29 +N(3) 1.066e-12 + NO2- 1.066e-12 8.031e-13 -11.972 -12.095 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.998e-02 Na+ 9.998e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 1.998e-07 - O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40 +O(0) 2.056e-07 + O2 1.028e-07 1.052e-07 -6.988 -6.978 0.010 30.40 Zn 3.340e-09 Zn+2 3.304e-09 1.243e-09 -8.481 -8.905 -0.425 -24.68 ZnOH+ 3.092e-11 2.416e-11 -10.510 -10.617 -0.107 (0) @@ -1628,11 +1628,11 @@ Zn 3.340e-09 Phase SI** log IAP log K(298 K, 1 atm) Fix_H+ -7.25 -7.25 0.00 H+ - H2(g) -39.60 -42.70 -3.10 H2 + H2(g) -39.59 -42.69 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.21 -7.39 -3.18 N2 - NH3(g) -58.52 -56.72 1.80 NH3 - O2(g) -4.10 -6.99 -2.89 O2 + N2(g) -4.20 -7.38 -3.18 N2 + NH3(g) -58.51 -56.71 1.80 NH3 + O2(g) -4.09 -6.98 -2.89 O2 Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1714,7 +1714,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.500 Charge balance - pe = 12.237 Adjusted to redox equilibrium + pe = 12.236 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -1739,20 +1739,20 @@ Hfo_w H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.632 -42.622 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 -N(0) 5.752e-08 - N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29 -N(3) 1.249e-12 - NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -54.803 -54.931 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.685 -56.675 0.010 24.42 +N(0) 5.919e-08 + N2 2.960e-08 3.028e-08 -7.529 -7.519 0.010 29.29 +N(3) 1.256e-12 + NO2- 1.256e-12 9.466e-13 -11.901 -12.024 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.999e-02 Na+ 9.999e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 1.438e-07 - O2 7.190e-08 7.357e-08 -7.143 -7.133 0.010 30.40 +O(0) 1.480e-07 + O2 7.399e-08 7.571e-08 -7.131 -7.121 0.010 30.40 Zn 1.217e-09 Zn+2 1.192e-09 4.484e-10 -8.924 -9.348 -0.425 -24.68 ZnOH+ 1.983e-11 1.549e-11 -10.703 -10.810 -0.107 (0) @@ -1767,9 +1767,9 @@ Zn 1.217e-09 Fix_H+ -7.50 -7.50 0.00 H+ H2(g) -39.52 -42.62 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.36 -7.53 -3.18 N2 - NH3(g) -58.48 -56.69 1.80 NH3 - O2(g) -4.24 -7.13 -2.89 O2 + N2(g) -4.34 -7.52 -3.18 N2 + NH3(g) -58.47 -56.68 1.80 NH3 + O2(g) -4.23 -7.12 -2.89 O2 Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1804,7 +1804,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.75 -7.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.407e-06 + NaOH is reactant 1.000e+01 1.000e+01 5.408e-06 ------------------------------Surface composition------------------------------ @@ -1851,7 +1851,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance - pe = 11.952 Adjusted to redox equilibrium + pe = 11.950 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -1876,20 +1876,20 @@ Hfo_w H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.561 -42.551 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 24.42 -N(0) 4.139e-08 - N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 29.29 -N(3) 1.473e-12 - NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -55.017 -55.145 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.649 -56.639 0.010 24.42 +N(0) 4.260e-08 + N2 2.130e-08 2.180e-08 -7.672 -7.662 0.010 29.29 +N(3) 1.481e-12 + NO2- 1.481e-12 1.116e-12 -11.829 -11.952 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 1.000e-01 Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 1.035e-07 - O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 30.40 +O(0) 1.065e-07 + O2 5.325e-08 5.449e-08 -7.274 -7.264 0.010 30.40 Zn 4.403e-10 Zn+2 4.217e-10 1.586e-10 -9.375 -9.800 -0.425 -24.68 ZnOH+ 1.248e-11 9.748e-12 -10.904 -11.011 -0.107 (0) @@ -1904,9 +1904,9 @@ Zn 4.403e-10 Fix_H+ -7.75 -7.75 0.00 H+ H2(g) -39.45 -42.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.50 -7.67 -3.18 N2 - NH3(g) -58.45 -56.65 1.80 NH3 - O2(g) -4.38 -7.28 -2.89 O2 + N2(g) -4.49 -7.66 -3.18 N2 + NH3(g) -58.44 -56.64 1.80 NH3 + O2(g) -4.37 -7.26 -2.89 O2 Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -1941,7 +1941,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -8.00 -8.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -1.389e-07 + NaOH is reactant 1.000e+01 1.000e+01 -1.380e-07 ------------------------------Surface composition------------------------------ @@ -1988,7 +1988,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 8.000 Charge balance - pe = 11.666 Adjusted to redox equilibrium + pe = 11.665 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9916 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -2013,20 +2013,20 @@ Hfo_w H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.489 -42.479 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 -N(0) 2.979e-08 - N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 -N(3) 1.736e-12 - NO2- 1.736e-12 1.308e-12 -11.761 -11.883 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -55.231 -55.359 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.614 -56.604 0.010 24.42 +N(0) 3.066e-08 + N2 1.533e-08 1.569e-08 -7.814 -7.804 0.010 29.29 +N(3) 1.746e-12 + NO2- 1.746e-12 1.315e-12 -11.758 -11.881 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 1.000e-01 Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 7.448e-08 - O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 +O(0) 7.665e-08 + O2 3.832e-08 3.922e-08 -7.417 -7.407 0.010 30.40 Zn 1.628e-10 Zn+2 1.482e-10 5.574e-11 -9.829 -10.254 -0.425 -24.68 ZnOH+ 7.797e-12 6.091e-12 -11.108 -11.215 -0.107 (0) @@ -2041,9 +2041,9 @@ Zn 1.628e-10 Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -39.38 -42.48 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.64 -7.82 -3.18 N2 - NH3(g) -58.41 -56.61 1.80 NH3 - O2(g) -4.53 -7.42 -2.89 O2 + N2(g) -4.63 -7.80 -3.18 N2 + NH3(g) -58.40 -56.60 1.80 NH3 + O2(g) -4.51 -7.41 -2.89 O2 Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2159,7 +2159,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 5.000 Charge balance - pe = 15.095 Adjusted to redox equilibrium + pe = 15.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -2171,7 +2171,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -1.124e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 - Iterations = 23 + Iterations = 21 Total H = 1.110122e+02 Total O = 5.580609e+01 @@ -2184,20 +2184,20 @@ Hfo_w OH- 1.325e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.347 -43.337 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 24.42 -N(0) 1.543e-06 - N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 29.29 -N(3) 2.412e-13 - NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -52.660 -52.788 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -57.042 -57.032 0.010 24.42 +N(0) 1.588e-06 + N2 7.940e-07 8.126e-07 -6.100 -6.090 0.010 29.29 +N(3) 2.426e-13 + NO2- 2.426e-13 1.828e-13 -12.615 -12.738 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.967e-02 Na+ 9.967e-02 7.825e-02 -1.001 -1.107 -0.105 -1.09 -O(0) 3.857e-06 - O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 30.40 +O(0) 3.969e-06 + O2 1.985e-06 2.031e-06 -5.702 -5.692 0.010 30.40 Zn 9.969e-05 Zn+2 9.969e-05 3.749e-05 -4.001 -4.426 -0.425 -24.68 ZnOH+ 5.245e-09 4.097e-09 -8.280 -8.388 -0.107 (0) @@ -2212,9 +2212,9 @@ Zn 9.969e-05 Fix_H+ -5.00 -5.00 0.00 H+ H2(g) -40.24 -43.34 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -2.93 -6.10 -3.18 N2 - NH3(g) -58.84 -57.04 1.80 NH3 - O2(g) -2.81 -5.70 -2.89 O2 + N2(g) -2.91 -6.09 -3.18 N2 + NH3(g) -58.83 -57.03 1.80 NH3 + O2(g) -2.80 -5.69 -2.89 O2 Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2239,6 +2239,9 @@ Beginning of batch-reaction calculations. Reaction step 1. +WARNING: Fix_H+, Pure phase with add formula has not converged. + SI may be a local minimum. Residual: 1.971071e-03 + Using solution 2. Using surface 1. Using pure phase assemblage 1. @@ -2256,11 +2259,11 @@ Fix_H+ -5.25 -5.25 0.00 Diffuse Double Layer Surface-Complexation Model Hfo - 9.689e-05 Surface charge, eq - 1.731e-01 sigma, C/m² + 9.684e-05 Surface charge, eq + 1.730e-01 sigma, C/m² 1.153e-01 psi, V - -4.489e+00 -F*psi/RT - 1.123e-02 exp(-F*psi/RT) + -4.488e+00 -F*psi/RT + 1.124e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² for 9.000e-02 g @@ -2271,19 +2274,19 @@ Hfo_s Species Moles Fraction Molality Molality Hfo_sOH 2.155e-06 0.431 2.155e-06 -5.667 - Hfo_sOH2+ 2.059e-06 0.412 2.059e-06 -5.686 - Hfo_sOZn+ 7.340e-07 0.147 7.340e-07 -6.134 - Hfo_sO- 5.165e-08 0.010 5.166e-08 -7.287 + Hfo_sOH2+ 2.057e-06 0.411 2.057e-06 -5.687 + Hfo_sOZn+ 7.361e-07 0.147 7.361e-07 -6.133 + Hfo_sO- 5.170e-08 0.010 5.170e-08 -7.287 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality - Hfo_wOH 1.010e-04 0.505 1.010e-04 -3.996 - Hfo_wOH2+ 9.653e-05 0.483 9.653e-05 -4.015 - Hfo_wO- 2.421e-06 0.012 2.421e-06 -5.616 - Hfo_wOZn+ 3.603e-08 0.000 3.603e-08 -7.443 + Hfo_wOH 1.011e-04 0.505 1.011e-04 -3.995 + Hfo_wOH2+ 9.649e-05 0.482 9.649e-05 -4.016 + Hfo_wO- 2.425e-06 0.012 2.425e-06 -5.615 + Hfo_wOZn+ 3.615e-08 0.000 3.615e-08 -7.442 -----------------------------Solution composition------------------------------ @@ -2295,8 +2298,8 @@ Hfo_w ----------------------------Description of solution---------------------------- - pH = 5.250 Charge balance - pe = 14.809 Adjusted to redox equilibrium + pH = 5.251 Charge balance + pe = 14.807 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -2304,11 +2307,11 @@ Hfo_w Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -6.802e-06 + Total alkalinity (eq/kg) = -6.788e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = -9.689e-05 + Electrical balance (eq) = -9.684e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 - Iterations = 21 + Iterations = 22 Total H = 1.110122e+02 Total O = 5.580611e+01 @@ -2317,41 +2320,41 @@ Hfo_w Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00 - OH- 2.355e-09 1.794e-09 -8.628 -8.746 -0.118 -3.73 + H+ 6.800e-06 5.612e-06 -5.167 -5.251 -0.083 0.00 + OH- 2.360e-09 1.797e-09 -8.627 -8.745 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.275 -43.265 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -57.016 -57.006 0.010 24.42 -N(0) 1.111e-06 - N2 5.553e-07 5.683e-07 -6.255 -6.245 0.010 29.29 -N(3) 2.843e-13 - NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -52.875 -53.003 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -57.006 -56.996 0.010 24.42 +N(0) 1.141e-06 + N2 5.707e-07 5.840e-07 -6.244 -6.234 0.010 29.29 +N(3) 2.861e-13 + NO2- 2.861e-13 2.155e-13 -12.543 -12.666 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.970e-02 Na+ 9.970e-02 7.827e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 2.776e-06 - O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 30.40 +O(0) 2.854e-06 + O2 1.427e-06 1.460e-06 -5.846 -5.836 0.010 30.40 Zn 9.923e-05 Zn+2 9.922e-05 3.732e-05 -4.003 -4.428 -0.425 -24.68 - ZnOH+ 9.283e-09 7.252e-09 -8.032 -8.140 -0.107 (0) - Zn(OH)2 1.442e-11 1.476e-11 -10.841 -10.831 0.010 (0) - Zn(OH)3- 1.059e-17 8.270e-18 -16.975 -17.083 -0.107 (0) - Zn(OH)4-2 6.238e-25 2.323e-25 -24.205 -24.634 -0.429 (0) + ZnOH+ 9.301e-09 7.266e-09 -8.031 -8.139 -0.107 (0) + Zn(OH)2 1.448e-11 1.481e-11 -10.839 -10.829 0.010 (0) + Zn(OH)3- 1.065e-17 8.319e-18 -16.973 -17.080 -0.107 (0) + Zn(OH)4-2 6.287e-25 2.341e-25 -24.202 -24.631 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Fix_H+ -5.25 -5.25 0.00 H+ - H2(g) -40.17 -43.27 -3.10 H2 + H2(g) -40.16 -43.26 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.07 -6.25 -3.18 N2 - NH3(g) -58.80 -57.01 1.80 NH3 - O2(g) -2.96 -5.85 -2.89 O2 + N2(g) -3.06 -6.23 -3.18 N2 + NH3(g) -58.79 -57.00 1.80 NH3 + O2(g) -2.94 -5.84 -2.89 O2 Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2386,7 +2389,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.50 -5.50 0.00 - NaOH is reactant 1.000e+01 1.000e+01 9.831e-05 + NaOH is reactant 1.000e+01 1.000e+01 9.833e-05 ------------------------------Surface composition------------------------------ @@ -2433,7 +2436,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 5.500 Charge balance - pe = 14.523 Adjusted to redox equilibrium + pe = 14.522 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -2445,7 +2448,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -8.259e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 - Iterations = 21 + Iterations = 23 Total H = 1.110123e+02 Total O = 5.580613e+01 @@ -2458,20 +2461,20 @@ Hfo_w OH- 4.189e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.204 -43.194 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 24.42 -N(0) 7.997e-07 - N2 3.998e-07 4.092e-07 -6.398 -6.388 0.010 29.29 -N(3) 3.352e-13 - NO2- 3.352e-13 2.525e-13 -12.475 -12.598 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.089 -53.217 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.971 -56.961 0.010 24.42 +N(0) 8.224e-07 + N2 4.112e-07 4.208e-07 -6.386 -6.376 0.010 29.29 +N(3) 3.371e-13 + NO2- 3.371e-13 2.539e-13 -12.472 -12.595 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.972e-02 Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 1.998e-06 - O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 30.40 +O(0) 2.056e-06 + O2 1.028e-06 1.052e-06 -5.988 -5.978 0.010 30.40 Zn 9.832e-05 Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68 ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0) @@ -2484,11 +2487,11 @@ Zn 9.832e-05 Phase SI** log IAP log K(298 K, 1 atm) Fix_H+ -5.50 -5.50 0.00 H+ - H2(g) -40.10 -43.20 -3.10 H2 + H2(g) -40.09 -43.19 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.21 -6.39 -3.18 N2 - NH3(g) -58.77 -56.97 1.80 NH3 - O2(g) -3.10 -5.99 -2.89 O2 + N2(g) -3.20 -6.38 -3.18 N2 + NH3(g) -58.76 -56.96 1.80 NH3 + O2(g) -3.09 -5.98 -2.89 O2 Zn(OH)2(e) -4.94 6.56 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2523,7 +2526,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.75 -5.75 0.00 - NaOH is reactant 1.000e+01 1.000e+01 8.082e-05 + NaOH is reactant 1.000e+01 1.000e+01 8.084e-05 ------------------------------Surface composition------------------------------ @@ -2570,7 +2573,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 5.750 Charge balance - pe = 14.237 Adjusted to redox equilibrium + pe = 14.236 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -2582,7 +2585,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -6.970e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 23 + Iterations = 22 Total H = 1.110123e+02 Total O = 5.580615e+01 @@ -2595,20 +2598,20 @@ Hfo_w OH- 7.449e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.132 -43.122 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 24.42 -N(0) 5.751e-07 - N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 29.29 -N(3) 3.950e-13 - NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.303 -53.431 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.935 -56.925 0.010 24.42 +N(0) 5.919e-07 + N2 2.959e-07 3.028e-07 -6.529 -6.519 0.010 29.29 +N(3) 3.973e-13 + NO2- 3.973e-13 2.993e-13 -12.401 -12.524 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.973e-02 Na+ 9.973e-02 7.830e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 1.438e-06 - O2 7.189e-07 7.357e-07 -6.143 -6.133 0.010 30.40 +O(0) 1.480e-06 + O2 7.399e-07 7.571e-07 -6.131 -6.121 0.010 30.40 Zn 9.698e-05 Zn+2 9.695e-05 3.646e-05 -4.013 -4.438 -0.425 -24.68 ZnOH+ 2.868e-08 2.241e-08 -7.542 -7.650 -0.107 (0) @@ -2623,9 +2626,9 @@ Zn 9.698e-05 Fix_H+ -5.75 -5.75 0.00 H+ H2(g) -40.02 -43.12 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.36 -6.53 -3.18 N2 - NH3(g) -58.73 -56.94 1.80 NH3 - O2(g) -3.24 -6.13 -2.89 O2 + N2(g) -3.34 -6.52 -3.18 N2 + NH3(g) -58.72 -56.93 1.80 NH3 + O2(g) -3.23 -6.12 -2.89 O2 Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2660,7 +2663,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.00 -6.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 6.522e-05 + NaOH is reactant 1.000e+01 1.000e+01 6.523e-05 ------------------------------Surface composition------------------------------ @@ -2707,7 +2710,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 6.000 Charge balance - pe = 13.952 Adjusted to redox equilibrium + pe = 13.950 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -2719,7 +2722,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -5.821e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 - Iterations = 22 + Iterations = 24 Total H = 1.110123e+02 Total O = 5.580617e+01 @@ -2732,20 +2735,20 @@ Hfo_w OH- 1.325e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 28.61 + H2 0.000e+00 0.000e+00 -43.061 -43.051 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 24.42 -N(0) 4.139e-07 - N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 29.29 -N(3) 4.657e-13 - NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.517 -53.645 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.899 -56.889 0.010 24.42 +N(0) 4.260e-07 + N2 2.130e-07 2.179e-07 -6.672 -6.662 0.010 29.29 +N(3) 4.684e-13 + NO2- 4.684e-13 3.528e-13 -12.329 -12.452 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.975e-02 Na+ 9.975e-02 7.831e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 1.035e-06 - O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 30.40 +O(0) 1.065e-06 + O2 5.325e-07 5.449e-07 -6.274 -6.264 0.010 30.40 Zn 9.549e-05 Zn+2 9.544e-05 3.589e-05 -4.020 -4.445 -0.425 -24.68 ZnOH+ 5.021e-08 3.922e-08 -7.299 -7.406 -0.107 (0) @@ -2760,9 +2763,9 @@ Zn 9.549e-05 Fix_H+ -6.00 -6.00 0.00 H+ H2(g) -39.95 -43.05 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.50 -6.67 -3.18 N2 - NH3(g) -58.70 -56.90 1.80 NH3 - O2(g) -3.38 -6.28 -2.89 O2 + N2(g) -3.49 -6.66 -3.18 N2 + NH3(g) -58.69 -56.89 1.80 NH3 + O2(g) -3.37 -6.26 -2.89 O2 Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2797,7 +2800,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.25 -6.25 0.00 - NaOH is reactant 1.000e+01 1.000e+01 5.093e-05 + NaOH is reactant 1.000e+01 1.000e+01 5.094e-05 ------------------------------Surface composition------------------------------ @@ -2844,7 +2847,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 6.250 Charge balance - pe = 13.666 Adjusted to redox equilibrium + pe = 13.665 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -2869,20 +2872,20 @@ Hfo_w OH- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.989 -42.979 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 24.42 -N(0) 2.980e-07 - N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 29.29 -N(3) 5.489e-13 - NO2- 5.489e-13 4.136e-13 -12.260 -12.383 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.731 -53.859 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.864 -56.854 0.010 24.42 +N(0) 3.066e-07 + N2 1.533e-07 1.569e-07 -6.814 -6.804 0.010 29.29 +N(3) 5.521e-13 + NO2- 5.521e-13 4.159e-13 -12.258 -12.381 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.976e-02 Na+ 9.976e-02 7.832e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 7.447e-07 - O2 3.723e-07 3.810e-07 -6.429 -6.419 0.010 30.40 +O(0) 7.664e-07 + O2 3.832e-07 3.921e-07 -6.417 -6.407 0.010 30.40 Zn 9.374e-05 Zn+2 9.365e-05 3.522e-05 -4.028 -4.453 -0.425 -24.68 ZnOH+ 8.762e-08 6.845e-08 -7.057 -7.165 -0.107 (0) @@ -2897,9 +2900,9 @@ Zn 9.374e-05 Fix_H+ -6.25 -6.25 0.00 H+ H2(g) -39.88 -42.98 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.64 -6.82 -3.18 N2 - NH3(g) -58.66 -56.86 1.80 NH3 - O2(g) -3.53 -6.42 -2.89 O2 + N2(g) -3.63 -6.80 -3.18 N2 + NH3(g) -58.65 -56.85 1.80 NH3 + O2(g) -3.51 -6.41 -2.89 O2 Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -2981,7 +2984,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 6.500 Charge balance - pe = 13.380 Adjusted to redox equilibrium + pe = 13.379 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -3006,20 +3009,20 @@ Hfo_w OH- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.920 -42.910 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.918 -42.908 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -53.955 -54.083 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 24.42 -N(0) 2.146e-07 - N2 1.073e-07 1.098e-07 -6.969 -6.959 0.010 29.29 -N(3) 6.472e-13 - NO2- 6.472e-13 4.875e-13 -12.189 -12.312 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -53.945 -54.073 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.828 -56.818 0.010 24.42 +N(0) 2.208e-07 + N2 1.104e-07 1.130e-07 -6.957 -6.947 0.010 29.29 +N(3) 6.509e-13 + NO2- 6.509e-13 4.903e-13 -12.187 -12.310 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.978e-02 Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 5.358e-07 - O2 2.679e-07 2.741e-07 -6.572 -6.562 0.010 30.40 +O(0) 5.514e-07 + O2 2.757e-07 2.821e-07 -6.560 -6.550 0.010 30.40 Zn 9.075e-05 Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -24.68 ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0) @@ -3034,9 +3037,9 @@ Zn 9.075e-05 Fix_H+ -6.50 -6.50 0.00 H+ H2(g) -39.81 -42.91 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.78 -6.96 -3.18 N2 - NH3(g) -58.62 -56.83 1.80 NH3 - O2(g) -3.67 -6.56 -2.89 O2 + N2(g) -3.77 -6.95 -3.18 N2 + NH3(g) -58.61 -56.82 1.80 NH3 + O2(g) -3.66 -6.55 -2.89 O2 Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3118,7 +3121,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance - pe = 13.094 Adjusted to redox equilibrium + pe = 13.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -3143,20 +3146,20 @@ Hfo_w OH- 7.449e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.846 -42.836 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.801 -56.791 0.010 24.42 -N(0) 1.547e-07 - N2 7.733e-08 7.913e-08 -7.112 -7.102 0.010 29.29 -N(3) 7.631e-13 - NO2- 7.631e-13 5.749e-13 -12.117 -12.240 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -54.159 -54.287 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.792 -56.782 0.010 24.42 +N(0) 1.591e-07 + N2 7.954e-08 8.139e-08 -7.099 -7.089 0.010 29.29 +N(3) 7.674e-13 + NO2- 7.674e-13 5.781e-13 -12.115 -12.238 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.980e-02 Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 3.854e-07 - O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 30.40 +O(0) 3.967e-07 + O2 1.983e-07 2.030e-07 -6.703 -6.693 0.010 30.40 Zn 8.484e-05 Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -24.68 ZnOH+ 2.502e-07 1.955e-07 -6.602 -6.709 -0.107 (0) @@ -3171,9 +3174,9 @@ Zn 8.484e-05 Fix_H+ -6.75 -6.75 0.00 H+ H2(g) -39.74 -42.84 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -3.93 -7.10 -3.18 N2 - NH3(g) -58.59 -56.79 1.80 NH3 - O2(g) -3.81 -6.71 -2.89 O2 + N2(g) -3.91 -7.09 -3.18 N2 + NH3(g) -58.58 -56.78 1.80 NH3 + O2(g) -3.80 -6.69 -2.89 O2 Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3208,7 +3211,7 @@ Using pure phase assemblage 1. Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.00 -7.00 0.00 - NaOH is reactant 1.000e+01 1.000e+01 -7.649e-06 + NaOH is reactant 1.000e+01 1.000e+01 -7.646e-06 ------------------------------Surface composition------------------------------ @@ -3255,7 +3258,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance - pe = 12.809 Adjusted to redox equilibrium + pe = 12.808 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -3280,20 +3283,20 @@ Hfo_w H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.775 -42.765 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 24.42 -N(0) 1.110e-07 - N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 29.29 -N(3) 8.991e-13 - NO2- 8.991e-13 6.773e-13 -12.046 -12.169 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -54.374 -54.502 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.757 -56.747 0.010 24.42 +N(0) 1.143e-07 + N2 5.714e-08 5.847e-08 -7.243 -7.233 0.010 29.29 +N(3) 9.042e-13 + NO2- 9.042e-13 6.812e-13 -12.044 -12.167 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.982e-02 Na+ 9.982e-02 7.837e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 2.776e-07 - O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 30.40 +O(0) 2.857e-07 + O2 1.428e-07 1.462e-07 -6.845 -6.835 0.010 30.40 Zn 7.503e-05 Zn+2 7.460e-05 2.806e-05 -4.127 -4.552 -0.425 -24.68 ZnOH+ 3.925e-07 3.066e-07 -6.406 -6.513 -0.107 (0) @@ -3306,11 +3309,11 @@ Zn 7.503e-05 Phase SI** log IAP log K(298 K, 1 atm) Fix_H+ -7.00 -7.00 0.00 H+ - H2(g) -39.67 -42.77 -3.10 H2 + H2(g) -39.66 -42.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.07 -7.25 -3.18 N2 - NH3(g) -58.55 -56.76 1.80 NH3 - O2(g) -3.96 -6.85 -2.89 O2 + N2(g) -4.06 -7.23 -3.18 N2 + NH3(g) -58.54 -56.75 1.80 NH3 + O2(g) -3.94 -6.84 -2.89 O2 Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3392,7 +3395,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.250 Charge balance - pe = 12.523 Adjusted to redox equilibrium + pe = 12.522 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -3417,20 +3420,20 @@ Hfo_w H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.704 -42.694 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.598 -54.727 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 24.42 -N(0) 7.992e-08 - N2 3.996e-08 4.089e-08 -7.398 -7.388 0.010 29.29 -N(3) 1.060e-12 - NO2- 1.060e-12 7.984e-13 -11.975 -12.098 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -54.589 -54.717 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.721 -56.711 0.010 24.42 +N(0) 8.225e-08 + N2 4.113e-08 4.209e-08 -7.386 -7.376 0.010 29.29 +N(3) 1.066e-12 + NO2- 1.066e-12 8.030e-13 -11.972 -12.095 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.985e-02 Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 1.998e-07 - O2 9.990e-08 1.022e-07 -7.000 -6.990 0.010 30.40 +O(0) 2.056e-07 + O2 1.028e-07 1.052e-07 -6.988 -6.978 0.010 30.40 Zn 6.248e-05 Zn+2 6.181e-05 2.325e-05 -4.209 -4.634 -0.425 -24.68 ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0) @@ -3443,11 +3446,11 @@ Zn 6.248e-05 Phase SI** log IAP log K(298 K, 1 atm) Fix_H+ -7.25 -7.25 0.00 H+ - H2(g) -39.60 -42.70 -3.10 H2 + H2(g) -39.59 -42.69 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.21 -7.39 -3.18 N2 - NH3(g) -58.52 -56.72 1.80 NH3 - O2(g) -4.10 -6.99 -2.89 O2 + N2(g) -4.20 -7.38 -3.18 N2 + NH3(g) -58.51 -56.71 1.80 NH3 + O2(g) -4.09 -6.98 -2.89 O2 Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3529,7 +3532,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.500 Charge balance - pe = 12.237 Adjusted to redox equilibrium + pe = 12.236 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -3541,7 +3544,7 @@ Hfo_w Temperature (°C) = 25.00 Electrical balance (eq) = -2.288e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 - Iterations = 26 + Iterations = 24 Total H = 1.110126e+02 Total O = 5.580630e+01 @@ -3554,20 +3557,20 @@ Hfo_w H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.632 -42.622 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 24.42 -N(0) 5.752e-08 - N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 29.29 -N(3) 1.249e-12 - NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -54.803 -54.931 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.685 -56.675 0.010 24.42 +N(0) 5.919e-08 + N2 2.959e-08 3.028e-08 -7.529 -7.519 0.010 29.29 +N(3) 1.256e-12 + NO2- 1.256e-12 9.466e-13 -11.901 -12.024 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.988e-02 Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 -O(0) 1.438e-07 - O2 7.189e-08 7.357e-08 -7.143 -7.133 0.010 30.40 +O(0) 1.480e-07 + O2 7.399e-08 7.571e-08 -7.131 -7.121 0.010 30.40 Zn 4.944e-05 Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68 ZnOH+ 8.055e-07 6.292e-07 -6.094 -6.201 -0.107 (0) @@ -3582,9 +3585,9 @@ Zn 4.944e-05 Fix_H+ -7.50 -7.50 0.00 H+ H2(g) -39.52 -42.62 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.36 -7.53 -3.18 N2 - NH3(g) -58.48 -56.69 1.80 NH3 - O2(g) -4.24 -7.13 -2.89 O2 + N2(g) -4.34 -7.52 -3.18 N2 + NH3(g) -58.47 -56.68 1.80 NH3 + O2(g) -4.23 -7.12 -2.89 O2 Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3666,7 +3669,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance - pe = 11.951 Adjusted to redox equilibrium + pe = 11.950 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -3691,20 +3694,20 @@ Hfo_w H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.560 -42.550 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.025 -55.153 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 24.42 -N(0) 4.165e-08 - N2 2.082e-08 2.131e-08 -7.681 -7.671 0.010 29.29 -N(3) 1.474e-12 - NO2- 1.474e-12 1.111e-12 -11.831 -11.954 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -55.015 -55.143 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.647 -56.637 0.010 24.42 +N(0) 4.285e-08 + N2 2.142e-08 2.192e-08 -7.669 -7.659 0.010 29.29 +N(3) 1.483e-12 + NO2- 1.483e-12 1.117e-12 -11.829 -11.952 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.991e-02 Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 1.032e-07 - O2 5.162e-08 5.282e-08 -7.287 -7.277 0.010 30.40 +O(0) 1.062e-07 + O2 5.312e-08 5.436e-08 -7.275 -7.265 0.010 30.40 Zn 3.752e-05 Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68 ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0) @@ -3719,9 +3722,9 @@ Zn 3.752e-05 Fix_H+ -7.75 -7.75 0.00 H+ H2(g) -39.45 -42.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.50 -7.67 -3.18 N2 - NH3(g) -58.45 -56.65 1.80 NH3 - O2(g) -4.38 -7.28 -2.89 O2 + N2(g) -4.48 -7.66 -3.18 N2 + NH3(g) -58.43 -56.64 1.80 NH3 + O2(g) -4.37 -7.26 -2.89 O2 Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -3803,7 +3806,7 @@ Hfo_w ----------------------------Description of solution---------------------------- pH = 8.000 Charge balance - pe = 11.666 Adjusted to redox equilibrium + pe = 11.665 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 @@ -3828,20 +3831,20 @@ Hfo_w H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 28.61 + H2 0.000e+00 0.000e+00 -42.489 -42.479 0.010 28.61 N(-3) 0.000e+00 - NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15 - NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 24.42 -N(0) 2.979e-08 - N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 29.29 -N(3) 1.736e-12 - NO2- 1.736e-12 1.308e-12 -11.760 -11.883 -0.123 25.24 + NH4+ 0.000e+00 0.000e+00 -55.231 -55.359 -0.128 18.15 + NH3 0.000e+00 0.000e+00 -56.614 -56.604 0.010 24.42 +N(0) 3.066e-08 + N2 1.533e-08 1.569e-08 -7.814 -7.804 0.010 29.29 +N(3) 1.746e-12 + NO2- 1.746e-12 1.315e-12 -11.758 -11.881 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.993e-02 Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09 -O(0) 7.448e-08 - O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 30.40 +O(0) 7.664e-08 + O2 3.832e-08 3.921e-08 -7.417 -7.407 0.010 30.40 Zn 2.762e-05 Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68 ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0) @@ -3856,9 +3859,9 @@ Zn 2.762e-05 Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -39.38 -42.48 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O - N2(g) -4.64 -7.82 -3.18 N2 - NH3(g) -58.41 -56.61 1.80 NH3 - O2(g) -4.53 -7.42 -2.89 O2 + N2(g) -4.63 -7.80 -3.18 N2 + NH3(g) -58.40 -56.60 1.80 NH3 + O2(g) -4.51 -7.41 -2.89 O2 Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. diff --git a/phreeqc3-examples/ex8.sel b/phreeqc3-examples/ex8.sel index 3583b15a..4d7ab7a7 100644 --- a/phreeqc3-examples/ex8.sel +++ b/phreeqc3-examples/ex8.sel @@ -1,27 +1,27 @@ sim state soln dist_x time step pH pe reaction temp Alk mu mass_H2O charge pct_err m_Zn+2 m_Hfo_wOZn+ m_Hfo_sOZn+ - 5 react 1 -99 0 1 5 15.0946 -99 25.000 -1.21142e-05 0.0999427 0.999998 -0.000112255 -0.05616 9.9667e-08 1.3174e-11 3.1450e-10 - 6 react 1 -99 0 1 5.25 14.8088 -99 25.000 -6.81073e-06 0.0999508 0.999998 -9.66739e-05 -0.0483609 9.9094e-08 3.6062e-11 8.6083e-10 - 7 react 1 -99 0 1 5.5 14.5231 -99 25.000 -3.8271e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7570e-08 9.7072e-11 2.3165e-09 - 8 react 1 -99 0 1 5.75 14.2374 -99 25.000 -2.14703e-06 0.0999652 0.999999 -6.88825e-05 -0.0344533 9.3666e-08 2.5380e-10 6.0522e-09 - 9 react 1 -99 0 1 6 13.9517 -99 25.000 -1.19828e-06 0.0999713 0.999999 -5.70006e-05 -0.0285086 8.4496e-08 6.2324e-10 1.4836e-08 - 10 react 1 -99 0 1 6.25 13.666 -99 25.000 -6.57701e-07 0.0999766 0.999999 -4.64735e-05 -0.0232422 6.6729e-08 1.3432e-09 3.1864e-08 - 11 react 1 -99 0 1 6.5 13.3803 -99 25.000 -3.41177e-07 0.0999813 0.999999 -3.7219e-05 -0.018613 4.2359e-08 2.3391e-09 5.5230e-08 - 12 react 1 -99 0 1 6.75 13.0946 -99 25.000 -1.40904e-07 0.0999854 0.999999 -2.91148e-05 -0.0145595 2.1076e-08 3.2169e-09 7.5642e-08 - 13 react 1 -99 0 1 7 12.8088 -99 25.000 1.13439e-08 0.0999891 1 -2.20135e-05 -0.011008 8.7607e-09 3.7285e-09 8.7461e-08 - 14 react 1 -99 0 1 7.25 12.5231 -99 25.000 1.67438e-07 0.0999923 1 -1.57484e-05 -0.0078748 3.3044e-09 3.9562e-09 9.2704e-08 - 15 react 1 -99 0 1 7.5 12.2374 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08 - 16 react 1 -99 0 1 7.75 11.9517 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08 - 17 react 1 -99 0 1 8 11.666 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08 - 20 react 2 -99 0 1 5 15.0946 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 - 21 react 2 -99 0 1 5.25 14.8088 -99 25.000 -6.80176e-06 0.10005 0.999998 -9.68903e-05 -0.0484692 9.9221e-05 3.6026e-08 7.3398e-07 - 22 react 2 -99 0 1 5.5 14.5231 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06 - 23 react 2 -99 0 1 5.75 14.2374 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06 - 24 react 2 -99 0 1 6 13.9517 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 - 25 react 2 -99 0 1 6.25 13.666 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06 - 26 react 2 -99 0 1 6.5 13.3802 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06 - 27 react 2 -99 0 1 6.75 13.0945 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06 - 28 react 2 -99 0 1 7 12.8088 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06 - 29 react 2 -99 0 1 7.25 12.5231 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06 - 30 react 2 -99 0 1 7.5 12.2374 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06 - 31 react 2 -99 0 1 7.75 11.9517 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06 - 32 react 2 -99 0 1 8 11.666 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06 + 5 react 1 -99 0 1 5 15.0933 -99 25.000 -1.21142e-05 0.0999426 0.999998 -0.000112255 -0.0561601 9.9667e-08 1.3174e-11 3.1450e-10 + 6 react 1 -99 0 1 5.25 14.8076 -99 25.000 -6.81073e-06 0.0999508 0.999998 -9.66739e-05 -0.0483609 9.9094e-08 3.6062e-11 8.6083e-10 + 7 react 1 -99 0 1 5.5 14.5219 -99 25.000 -3.8271e-06 0.0999584 0.999998 -8.21358e-05 -0.0410851 9.7570e-08 9.7072e-11 2.3165e-09 + 8 react 1 -99 0 1 5.75 14.2362 -99 25.000 -2.14703e-06 0.0999652 0.999999 -6.88825e-05 -0.0344533 9.3666e-08 2.5380e-10 6.0522e-09 + 9 react 1 -99 0 1 6 13.9505 -99 25.000 -1.19828e-06 0.0999713 0.999999 -5.70006e-05 -0.0285086 8.4496e-08 6.2324e-10 1.4836e-08 + 10 react 1 -99 0 1 6.25 13.6647 -99 25.000 -6.57701e-07 0.0999766 0.999999 -4.64735e-05 -0.0232422 6.6729e-08 1.3432e-09 3.1864e-08 + 11 react 1 -99 0 1 6.5 13.379 -99 25.000 -3.41177e-07 0.0999813 0.999999 -3.7219e-05 -0.018613 4.2359e-08 2.3391e-09 5.5230e-08 + 12 react 1 -99 0 1 6.75 13.0933 -99 25.000 -1.40904e-07 0.0999854 0.999999 -2.91148e-05 -0.0145595 2.1076e-08 3.2169e-09 7.5642e-08 + 13 react 1 -99 0 1 7 12.8076 -99 25.000 1.13439e-08 0.0999891 1 -2.20135e-05 -0.011008 8.7607e-09 3.7285e-09 8.7461e-08 + 14 react 1 -99 0 1 7.25 12.5219 -99 25.000 1.67438e-07 0.0999923 1 -1.57484e-05 -0.00787483 3.3044e-09 3.9562e-09 9.2704e-08 + 15 react 1 -99 0 1 7.5 12.2362 -99 25.000 3.80557e-07 0.0999953 1 -1.01328e-05 -0.00506665 1.1918e-09 4.0447e-09 9.4738e-08 + 16 react 1 -99 0 1 7.75 11.9505 -99 25.000 7.23295e-07 0.0999982 1 -4.96214e-06 -0.00248112 4.2167e-10 4.0771e-09 9.5483e-08 + 17 react 1 -99 0 1 8 11.6647 -99 25.000 1.3124e-06 0.100001 1 -1.7871e-08 -8.9354e-06 1.4817e-10 4.0887e-09 9.5749e-08 + 20 react 2 -99 0 1 5 15.0933 -99 25.000 -1.21096e-05 0.100042 0.999998 -0.000112354 -0.0562096 9.9686e-05 1.3167e-08 2.9577e-07 + 21 react 2 -99 0 1 5.25086 14.8066 -99 25.000 -6.78832e-06 0.10005 0.999998 -9.68392e-05 -0.0484436 9.9219e-05 3.6149e-08 7.3612e-07 + 22 react 2 -99 0 1 5.5 14.5219 -99 25.000 -3.81085e-06 0.100056 0.999998 -8.25933e-05 -0.041314 9.8302e-05 9.7147e-08 1.5849e-06 + 23 react 2 -99 0 1 5.75 14.2362 -99 25.000 -2.1182e-06 0.100062 0.999999 -6.96993e-05 -0.034862 9.6949e-05 2.5852e-07 2.7639e-06 + 24 react 2 -99 0 1 6 13.9505 -99 25.000 -1.14729e-06 0.100066 0.999999 -5.82072e-05 -0.0291122 9.5439e-05 6.8198e-07 3.8284e-06 + 25 react 2 -99 0 1 6.25 13.6647 -99 25.000 -5.67452e-07 0.100069 0.999999 -4.8109e-05 -0.0240603 9.3655e-05 1.7788e-06 4.4775e-06 + 26 react 2 -99 0 1 6.5 13.379 -99 25.000 -1.82222e-07 0.100071 1 -3.95664e-05 -0.0197871 9.0590e-05 4.4736e-06 4.7812e-06 + 27 react 2 -99 0 1 6.75 13.0932 -99 25.000 1.33839e-07 0.100068 1 -3.28749e-05 -0.0164401 8.4578e-05 1.0254e-05 4.9050e-06 + 28 react 2 -99 0 1 7 12.8076 -99 25.000 4.7235e-07 0.10006 1 -2.81879e-05 -0.0140959 7.4599e-05 2.0021e-05 4.9534e-06 + 29 react 2 -99 0 1 7.25 12.5219 -99 25.000 9.25371e-07 0.100049 1 -2.51184e-05 -0.0125608 6.1808e-05 3.2551e-05 4.9732e-06 + 30 react 2 -99 0 1 7.5 12.2362 -99 25.000 1.63108e-06 0.100037 1 -2.28778e-05 -0.0114402 4.8410e-05 4.5580e-05 4.9823e-06 + 31 react 2 -99 0 1 7.75 11.9502 -99 25.000 2.83165e-06 0.100026 1 -2.08025e-05 -0.0104023 3.5937e-05 5.7490e-05 4.9870e-06 + 32 react 2 -99 0 1 8 11.6647 -99 25.000 4.94809e-06 0.100017 1 -1.85413e-05 -0.00927139 2.5143e-05 6.7388e-05 4.9897e-06 diff --git a/phreeqc3-examples/ex9 b/phreeqc3-examples/ex9 index 48855840..cd34f3fe 100644 --- a/phreeqc3-examples/ex9 +++ b/phreeqc3-examples/ex9 @@ -96,6 +96,8 @@ Goethite Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O log_k -1.0 END +PRINT +-warnings 0 SOLUTION 1 pH 7.0 pe 10.0 O2(g) -0.67 diff --git a/phreeqc3-examples/ex9.out b/phreeqc3-examples/ex9.out index bbae3a73..e47a77a9 100644 --- a/phreeqc3-examples/ex9.out +++ b/phreeqc3-examples/ex9.out @@ -122,6 +122,8 @@ End of simulation. Reading input data for simulation 2. ------------------------------------ + PRINT + warnings 0 SOLUTION 1 pH 7.0 pe 10.0 O2(g) -0.67 @@ -179,7 +181,7 @@ Initial solution 1. ----------------------------Description of solution---------------------------- pH = 7.000 - pe = 13.629 Equilibrium with O2(g) + pe = 13.625 Equilibrium with O2(g) Specific Conductance (µS/cm, 25°C) = 1190 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 @@ -212,7 +214,7 @@ Fe_di 1.000e-04 Fe_diCl+ 9.148e-07 8.240e-07 -6.039 -6.084 -0.045 (0) Fe_diOH+ 2.284e-07 2.057e-07 -6.641 -6.687 -0.045 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -222,7 +224,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -236,8 +238,6 @@ Beginning of batch-reaction calculations. Reaction step 1. -WARNING: Negative moles in solution 1 for Fe_tri, -6.102356e-06. Recovering... -WARNING: Negative moles in solution 1 for Fe_tri, -1.391921e-06. Recovering... Using solution 1. Using pure phase assemblage 1. Using kinetics 1. @@ -270,7 +270,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07 ----------------------------Description of solution---------------------------- pH = 6.045 Charge balance - pe = 14.585 Adjusted to redox equilibrium + pe = 14.580 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1191 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 @@ -280,7 +280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.669e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.298e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.209e-16 + Electrical balance (eq) = 8.348e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 (195 overall) Total H = 1.110124e+02 @@ -317,7 +317,7 @@ Fe_tri 1.067e-06 Fe_triCl3 3.360e-18 3.368e-18 -17.474 -17.473 0.001 (0) Fe_tri3(OH)4+5 3.491e-19 2.556e-20 -18.457 -19.592 -1.135 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -328,7 +328,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.64 5.64 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -370,7 +370,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07 ----------------------------Description of solution---------------------------- pH = 5.807 Charge balance - pe = 14.823 Adjusted to redox equilibrium + pe = 14.818 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1191 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 @@ -380,7 +380,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.858e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.041e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 8.134e-16 + Electrical balance (eq) = 8.290e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+02 @@ -417,7 +417,7 @@ Fe_tri 1.810e-06 Fe_triCl3 1.785e-17 1.790e-17 -16.748 -16.747 0.001 (0) Fe_tri3(OH)4+5 5.855e-18 4.288e-19 -17.232 -18.368 -1.135 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -428,7 +428,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -470,7 +470,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07 ----------------------------Description of solution---------------------------- pH = 5.522 Charge balance - pe = 15.107 Adjusted to redox equilibrium + pe = 15.103 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1192 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 @@ -480,7 +480,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.073e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.670e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 9.043e-16 + Electrical balance (eq) = 9.147e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+02 @@ -517,7 +517,7 @@ Fe_tri 3.439e-06 Fe_tri3(OH)4+5 1.621e-16 1.188e-17 -15.790 -16.925 -1.135 (0) Fe_triCl3 1.296e-16 1.299e-16 -15.888 -15.887 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -528,7 +528,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -570,7 +570,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07 ----------------------------Description of solution---------------------------- pH = 5.324 Charge balance - pe = 15.305 Adjusted to redox equilibrium + pe = 15.301 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1192 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 @@ -580,7 +580,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.928e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.641e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.887e-15 + Electrical balance (eq) = 6.902e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+02 @@ -617,7 +617,7 @@ Fe_tri 5.410e-06 Fe_tri3(OH)4+5 1.600e-15 1.172e-16 -14.796 -15.931 -1.135 (0) Fe_triCl3 5.101e-16 5.113e-16 -15.292 -15.291 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -628,7 +628,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -670,7 +670,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07 ----------------------------Description of solution---------------------------- pH = 5.195 Charge balance - pe = 15.435 Adjusted to redox equilibrium + pe = 15.430 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1193 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 @@ -680,7 +680,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.731e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.533e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.899e-15 + Electrical balance (eq) = 6.918e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -717,7 +717,7 @@ Fe_tri 7.302e-06 Fe_tri3(OH)4+5 7.125e-15 5.221e-16 -14.147 -15.282 -1.135 (0) Fe_triCl3 1.248e-15 1.251e-15 -14.904 -14.903 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -728,7 +728,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -770,7 +770,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07 ----------------------------Description of solution---------------------------- pH = 5.072 Charge balance - pe = 15.557 Adjusted to redox equilibrium + pe = 15.553 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1194 Density (g/cm³) = 0.99747 Volume (L) = 1.00315 @@ -780,7 +780,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.071e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.960e-06 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.911e-15 + Electrical balance (eq) = 6.935e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 @@ -817,7 +817,7 @@ Fe_tri 9.729e-06 Fe_tri3(OH)4+5 2.927e-14 2.145e-15 -13.534 -14.668 -1.135 (0) Fe_triCl3 2.912e-15 2.919e-15 -14.536 -14.535 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -828,7 +828,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -870,7 +870,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07 ----------------------------Description of solution---------------------------- pH = 4.976 Charge balance - pe = 15.653 Adjusted to redox equilibrium + pe = 15.649 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1194 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 @@ -880,7 +880,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.211e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.244e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.909e-15 + Electrical balance (eq) = 6.935e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -917,7 +917,7 @@ Fe_tri 1.221e-05 Fe_tri3(OH)4+5 8.852e-14 6.490e-15 -13.053 -14.188 -1.135 (0) Fe_triCl3 5.655e-15 5.668e-15 -14.248 -14.247 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -928,7 +928,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -970,7 +970,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07 ----------------------------Description of solution---------------------------- pH = 4.882 Charge balance - pe = 15.748 Adjusted to redox equilibrium + pe = 15.744 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1195 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 @@ -980,7 +980,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.790e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.556e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 6.909e-15 + Electrical balance (eq) = 6.940e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 @@ -1017,7 +1017,7 @@ Fe_tri 1.533e-05 Fe_tri3(OH)4+5 2.644e-13 1.939e-14 -12.578 -13.712 -1.135 (0) Fe_triCl3 1.090e-14 1.093e-14 -13.963 -13.962 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -1028,7 +1028,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.66 5.66 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -1070,7 +1070,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07 ----------------------------Description of solution---------------------------- pH = 4.827 Charge balance - pe = 15.803 Adjusted to redox equilibrium + pe = 15.799 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1196 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 @@ -1080,7 +1080,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.440e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.774e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.315e-14 + Electrical balance (eq) = 5.318e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1117,7 +1117,7 @@ Fe_tri 1.750e-05 Fe_tri3(OH)4+5 4.979e-13 3.653e-14 -12.303 -13.437 -1.135 (0) Fe_triCl3 1.594e-14 1.597e-14 -13.798 -13.797 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -1128,7 +1128,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.67 5.67 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -1170,7 +1170,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07 ----------------------------Description of solution---------------------------- pH = 4.788 Charge balance - pe = 15.842 Adjusted to redox equilibrium + pe = 15.837 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1197 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 @@ -1180,7 +1180,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.315e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.946e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.625e-14 + Electrical balance (eq) = 5.628e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1217,7 +1217,7 @@ Fe_tri 1.923e-05 Fe_tri3(OH)4+5 7.776e-13 5.705e-14 -12.109 -13.244 -1.134 (0) Fe_triCl3 2.082e-14 2.087e-14 -13.681 -13.680 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -1228,7 +1228,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.67 5.67 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 @@ -1270,7 +1270,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07 ----------------------------Description of solution---------------------------- pH = 4.758 Charge balance - pe = 15.871 Adjusted to redox equilibrium + pe = 15.867 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 1197 Density (g/cm³) = 0.99747 Volume (L) = 1.00314 @@ -1280,7 +1280,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.633e-07 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.091e-05 Temperature (°C) = 25.00 - Electrical balance (eq) = 5.667e-14 + Electrical balance (eq) = 5.670e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 @@ -1317,7 +1317,7 @@ Fe_tri 2.068e-05 Fe_tri3(OH)4+5 1.096e-12 8.045e-14 -11.960 -13.094 -1.134 (0) Fe_triCl3 2.559e-14 2.565e-14 -13.592 -13.591 0.001 (0) H(0) 0.000e+00 - H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 28.61 + H2 0.000e+00 0.000e+00 -44.401 -44.400 0.001 28.61 Na 1.000e-02 Na+ 1.000e-02 9.022e-03 -2.000 -2.045 -0.045 -1.38 O(0) 5.465e-04 @@ -1328,7 +1328,7 @@ O(0) 5.465e-04 Phase SI** log IAP log K(298 K, 1 atm) Goethite 6.67 5.67 -1.00 Fe_triOOH - H2(g) -41.31 -44.41 -3.10 H2 + H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -5.65 -4.08 1.57 NaCl O2(g) -0.67 -3.56 -2.89 O2 Pressure 0.2 atm, phi 1.000 diff --git a/src/.github/subtrees.json b/src/.github/subtrees.json new file mode 100644 index 00000000..6d6f9b6e --- /dev/null +++ b/src/.github/subtrees.json @@ -0,0 +1,6 @@ +[ + { + "prefix": "phreeqcpp", + "repo": "usgs-coupled-subtrees/phreeqc3-src" + } +] diff --git a/src/.github/superprojects.json b/src/.github/superprojects.json new file mode 100644 index 00000000..bbc77cf2 --- /dev/null +++ b/src/.github/superprojects.json @@ -0,0 +1,9 @@ +{ + "usgs-coupled-subtrees/iphreeqc-src": { + "superprojects": [ + "usgs-coupled-subtrees/iphreeqc", + "usgs-coupled-subtrees/iphreeqccom", + "usgs-coupled-subtrees/phreeqcrm-src" + ] + } +} diff --git a/src/.github/workflows/lint-subtrees.yml b/src/.github/workflows/lint-subtrees.yml new file mode 100644 index 00000000..7af56b67 --- /dev/null +++ b/src/.github/workflows/lint-subtrees.yml @@ -0,0 +1,22 @@ +# This workflow lints the subtrees.json file to ensure it is valid and up-to-date. +# It is triggered on pull requests that modify the subtrees.json file or can be run manually +# via the GitHub Actions UI. +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 }} diff --git a/src/.github/workflows/lint-superprojects.yml b/src/.github/workflows/lint-superprojects.yml new file mode 100644 index 00000000..b46ff4bc --- /dev/null +++ b/src/.github/workflows/lint-superprojects.yml @@ -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 }} diff --git a/src/.github/workflows/subtree.yml b/src/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/src/.github/workflows/subtree.yml @@ -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 }} diff --git a/src/CSelectedOutput.cpp b/src/CSelectedOutput.cpp index 5298f1cb..23aeb60d 100644 --- a/src/CSelectedOutput.cpp +++ b/src/CSelectedOutput.cpp @@ -247,8 +247,8 @@ std::ostream& operator<< (std::ostream &os, const CSelectedOutput &a) void CSelectedOutput::Serialize( int row_number, std::vector &types, // each column for each row types, including headings - std::vector &longs, // in order by occurance - std::vector &doubles, // in order by occurance + std::vector &longs, // in order by occurrence + std::vector &doubles, // in order by occurrence std::string &strings) { types.clear(); @@ -300,8 +300,8 @@ void CSelectedOutput::Serialize( } void CSelectedOutput::DeSerialize( std::vector &types, // each column for each row types, including headings - std::vector &longs, // in order by occurance - std::vector &doubles, // in order by occurance + std::vector &longs, // in order by occurrence + std::vector &doubles, // in order by occurrence std::string &strings) { size_t i_types = 0, i_longs = 0, i_doubles = 0; diff --git a/src/IPhreeqc.cpp b/src/IPhreeqc.cpp index 27ace0a5..be20db88 100644 --- a/src/IPhreeqc.cpp +++ b/src/IPhreeqc.cpp @@ -85,16 +85,18 @@ VRESULT IPhreeqc::AccumulateLine(const char *line) { this->ClearAccumulated = false; } - this->ErrorReporter->Clear(); - this->WarningReporter->Clear(); - this->StringInput.append(line); - this->StringInput.append("\n"); - return VR_OK; - } catch (...) { - this->AddError("AccumulateLine: An unhandled exception occured.\n"); - throw; - } - return VR_OUTOFMEMORY; + this->ErrorReporter->Clear(); + this->WarningReporter->Clear(); + this->StringInput.append(line); + this->StringInput.append("\n"); + return VR_OK; + } + catch (...) + { + this->AddError("AccumulateLine: An unhandled exception occurred.\n"); + throw; + } + return VR_OUTOFMEMORY; } size_t IPhreeqc::AddError(const char *str) { @@ -568,7 +570,7 @@ int IPhreeqc::load_db(const char* filename) } catch (...) { - const char *errmsg = "LoadDatabase: An unhandled exception occured.\n"; + const char *errmsg = "LoadDatabase: An unhandled exception occurred.\n"; try { this->PhreeqcPtr->error_msg(errmsg, STOP); // throws IPhreeqcStop @@ -631,7 +633,7 @@ int IPhreeqc::load_db_str(const char* input) } catch(...) { - const char *errmsg = "LoadDatabaseString: An unhandled exception occured.\n"; + const char *errmsg = "LoadDatabaseString: An unhandled exception occurred.\n"; try { this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop @@ -734,7 +736,7 @@ int IPhreeqc::RunAccumulated(void) } catch(...) { - const char *errmsg = "RunAccumulated: An unhandled exception occured.\n"; + const char *errmsg = "RunAccumulated: An unhandled exception occurred.\n"; try { this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop @@ -805,7 +807,7 @@ int IPhreeqc::RunFile(const char* filename) } catch(...) { - const char *errmsg = "RunFile: An unhandled exception occured.\n"; + const char *errmsg = "RunFile: An unhandled exception occurred.\n"; try { this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop @@ -868,7 +870,7 @@ int IPhreeqc::RunString(const char* input) } catch(...) { - const char *errmsg = "RunString: An unhandled exception occured.\n"; + const char *errmsg = "RunString: An unhandled exception occurred.\n"; try { this->PhreeqcPtr->error_msg(errmsg, STOP); // throws PhreeqcStop @@ -1246,7 +1248,7 @@ void IPhreeqc::do_run(const char* sz_routine, std::istream* pis, PFN_PRERUN_CALL // (punch.in == TRUE) when any "RUN" has contained // a SELECTED_OUTPUT block since the last LoadDatabase call. // - // Since LoadDatabase inititializes punch.in to FALSE + // Since LoadDatabase initializes punch.in to FALSE // (via UnLoadDatabase...do_initialize) // and punch.in is set to TRUE in read_selected_output // diff --git a/src/IPhreeqc.h b/src/IPhreeqc.h index 6be24c24..a45b9b9d 100644 --- a/src/IPhreeqc.h +++ b/src/IPhreeqc.h @@ -73,7 +73,7 @@ extern "C" { * Internally used to create an error condition. * @param id The instance id returned from @ref CreateIPhreeqc. * @param error_msg The error message to display. - * @return The current error count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT). + * @return The current error count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT). * @see GetErrorString, GetErrorStringLine, GetErrorStringLineCount, OutputErrorString * @par Fortran90 Interface: * @htmlonly @@ -96,7 +96,7 @@ extern "C" { * Internally used to create a warning condition. * @param id The instance id returned from @ref CreateIPhreeqc. * @param warn_msg The warning message to display. - * @return The current warning count if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT). + * @return The current warning count if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT). * @see GetWarningString, GetWarningStringLine, GetWarningStringLineCount, OutputWarningString * @par Fortran90 Interface: * @htmlonly @@ -137,7 +137,7 @@ extern "C" { /** * Create a new IPhreeqc instance. - * @return A non-negative value if successful; otherwise a negative value indicates an error occured (see @ref IPQ_RESULT). + * @return A non-negative value if successful; otherwise a negative value indicates an error occurred (see @ref IPQ_RESULT). * @see DestroyIPhreeqc * @par Fortran90 Interface: * @htmlonly @@ -224,7 +224,7 @@ extern "C" { * Retrieves the number of components in the current component list. * @param id The instance id returned from @ref CreateIPhreeqc. * @return The current count of components. - * A negative value indicates an error occured (see @ref IPQ_RESULT). + * A negative value indicates an error occurred (see @ref IPQ_RESULT). * @see GetComponent * @par Fortran90 Interface: * @htmlonly @@ -671,7 +671,7 @@ extern "C" { * Retrieves the nth user number of the currently defined SELECTED_OUTPUT keyword blocks. * @param id The instance id returned from @ref CreateIPhreeqc. * @param n The zero-based index of the SELECTED_OUTPUT user number to retrieve. - * @return The nth defined user number; a negative value indicates an error occured. + * @return The nth defined user number; a negative value indicates an error occurred. * @see GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber * @pre @ref RunAccumulated, @ref RunFile, @ref RunString must have been called and returned 0 (zero) errors. * @par Fortran90 Interface: diff --git a/src/IPhreeqc.hpp b/src/IPhreeqc.hpp index 36c3a6ae..7ac267f6 100644 --- a/src/IPhreeqc.hpp +++ b/src/IPhreeqc.hpp @@ -25,7 +25,7 @@ class SelectedOutput; * @class IPhreeqcStop * * @brief This class is derived from std::exception and is thrown - * when an unrecoverable error has occured. + * when an unrecoverable error has occurred. */ class IPQ_DLL_EXPORT IPhreeqcStop : public std::exception { @@ -289,7 +289,7 @@ public: /** * Retrieves the nth user number of the currently defined SELECTED_OUTPUT blocks. * @param n The zero-based index of the SELECTED_OUTPUT user number to retrieve. - * @return The nth defined user number; a negative value indicates an error occured. + * @return The nth defined user number; a negative value indicates an error occurred. * @see GetCurrentSelectedOutputUserNumber, GetSelectedOutputCount, SetCurrentSelectedOutputUserNumber */ int GetNthSelectedOutputUserNumber(int n)const; diff --git a/src/phreeqcpp/.github/subtrees.json b/src/phreeqcpp/.github/subtrees.json new file mode 100644 index 00000000..0791105f --- /dev/null +++ b/src/phreeqcpp/.github/subtrees.json @@ -0,0 +1,6 @@ +[ + { + "prefix": "common", + "repo": "usgs-coupled-subtrees/phreeqc3-src-common" + } +] diff --git a/src/phreeqcpp/.github/superprojects.json b/src/phreeqcpp/.github/superprojects.json new file mode 100644 index 00000000..97e0591c --- /dev/null +++ b/src/phreeqcpp/.github/superprojects.json @@ -0,0 +1,8 @@ +{ + "usgs-coupled-subtrees/phreeqc3-src": { + "superprojects": [ + "usgs-coupled-subtrees/iphreeqc-src", + "usgs-coupled-subtrees/phreeqc3" + ] + } +} diff --git a/src/phreeqcpp/.github/workflows/lint-subtrees.yml b/src/phreeqcpp/.github/workflows/lint-subtrees.yml new file mode 100644 index 00000000..7af56b67 --- /dev/null +++ b/src/phreeqcpp/.github/workflows/lint-subtrees.yml @@ -0,0 +1,22 @@ +# This workflow lints the subtrees.json file to ensure it is valid and up-to-date. +# It is triggered on pull requests that modify the subtrees.json file or can be run manually +# via the GitHub Actions UI. +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 }} diff --git a/src/phreeqcpp/.github/workflows/subtree.yml b/src/phreeqcpp/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/src/phreeqcpp/.github/workflows/subtree.yml @@ -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 }} diff --git a/src/phreeqcpp/GasComp.cxx b/src/phreeqcpp/GasComp.cxx index 427d169b..b55824cb 100644 --- a/src/phreeqcpp/GasComp.cxx +++ b/src/phreeqcpp/GasComp.cxx @@ -99,7 +99,7 @@ cxxGasComp::read_raw(CParser & parser, bool check) // Allow return to Exchange for more processing break; - case 0: // phase_name + case 7: // phase_name output_msg("-phase_name is obsolete. Define with -component\n"); break; @@ -138,7 +138,7 @@ cxxGasComp::read_raw(CParser & parser, bool check) } break; - case 5: // p + case 0: // p if (!(parser.get_iss() >> this->p)) { this->p = 0; @@ -148,7 +148,7 @@ cxxGasComp::read_raw(CParser & parser, bool check) } break; - case 6: // phi + case 5: // phi if (!(parser.get_iss() >> this->phi)) { this->phi = 0; @@ -158,7 +158,7 @@ cxxGasComp::read_raw(CParser & parser, bool check) } break; - case 7: // f + case 6: // f if (!(parser.get_iss() >> this->f)) { this->f = 0; @@ -253,13 +253,13 @@ cxxGasComp::Deserialize(Dictionary & dictionary, std::vector < int >&ints, } const std::vector< std::string >::value_type temp_vopts[] = { - std::vector< std::string >::value_type("phase_name"), // 0 + std::vector< std::string >::value_type("p"), // 0 std::vector< std::string >::value_type("name"), // 1 std::vector< std::string >::value_type("p_read"), // 2 std::vector< std::string >::value_type("moles"), // 3 std::vector< std::string >::value_type("initial_moles"), // 4 - std::vector< std::string >::value_type("p"), // 5 - std::vector< std::string >::value_type("phi"), // 6 - std::vector< std::string >::value_type("f") // 7 + std::vector< std::string >::value_type("phi"), // 5 + std::vector< std::string >::value_type("f"), // 6 + std::vector< std::string >::value_type("phase_name") // 7 }; const std::vector< std::string > cxxGasComp::vopts(temp_vopts, temp_vopts + sizeof temp_vopts / sizeof temp_vopts[0]); diff --git a/src/phreeqcpp/NameDouble.cxx b/src/phreeqcpp/NameDouble.cxx index d9ceb6eb..ce485232 100644 --- a/src/phreeqcpp/NameDouble.cxx +++ b/src/phreeqcpp/NameDouble.cxx @@ -226,7 +226,7 @@ cxxNameDouble::add_intensive(const cxxNameDouble & addee, LDBLE f1, // Sums two name doubles, this*f1 + f2*nd2 // { - assert(f1 >= 0 && f2 >= 0); + //assert(f1 >= 0 && f2 >= 0); for (cxxNameDouble::const_iterator it = addee.begin(); it != addee.end(); it++) { @@ -248,7 +248,7 @@ cxxNameDouble::add_log_activities(const cxxNameDouble & addee, LDBLE f1, // Sums two name doubles, this*f1 + f2*nd2, assuming log values // { - assert(f1 >= 0 && f2 >= 0); + //assert(f1 >= 0 && f2 >= 0); for (cxxNameDouble::const_iterator it = addee.begin(); it != addee.end(); it++) { diff --git a/src/phreeqcpp/Solution.cxx b/src/phreeqcpp/Solution.cxx index 5d9823bb..478911fb 100644 --- a/src/phreeqcpp/Solution.cxx +++ b/src/phreeqcpp/Solution.cxx @@ -2,8 +2,8 @@ // ////////////////////////////////////////////////////////////////////// #ifdef _DEBUG -#pragma warning( \ - disable : 4786) // disable truncation warning (Only used by debugger) +#pragma warning(disable \ + : 4786) // disable truncation warning (Only used by debugger) #endif #include "Solution.h" @@ -27,7 +27,6 @@ static char THIS_FILE[] = __FILE__; ////////////////////////////////////////////////////////////////////// // Construction/Destruction ////////////////////////////////////////////////////////////////////// - cxxSolution::cxxSolution(PHRQ_io *io) // // default constructor for cxxSolution @@ -123,22 +122,31 @@ cxxSolution::cxxSolution(std::map &solutions, cxxMix &mix, this->potV = cxxsoln_ptr1->potV; } // + // Sort to enable positive mixes first + const std::map &mixcomps = mix.Get_mixComps(); + std::set> s; + for (std::map::const_iterator it = mixcomps.begin(); + it != mixcomps.end(); it++) { + std::pair p(it->second, it->first); + s.insert(p); + } + // // Mix solutions // - const std::map &mixcomps = mix.Get_mixComps(); - std::map::const_iterator it; - for (it = mixcomps.begin(); it != mixcomps.end(); it++) { - sol = solutions.find(it->first); + std::set>::const_reverse_iterator rit = s.rbegin(); + for (rit = s.rbegin(); rit != s.rend(); rit++) { + sol = solutions.find(rit->second); if (sol == solutions.end()) { std::ostringstream msg; - msg << "Solution " << it->first << " not found in mix_cxxSolutions."; + msg << "Solution " << rit->second << " not found in mix_cxxSolutions."; error_msg(msg.str(), CONTINUE); } else { cxxsoln_ptr1 = &(sol->second); - this->add(*cxxsoln_ptr1, it->second); + this->add(*cxxsoln_ptr1, rit->first); } } } + cxxSolution::~cxxSolution() { delete this->initial_data; } void cxxSolution::dump_xml(std::ostream &s_oss, unsigned int indent) const { @@ -1061,8 +1069,8 @@ void cxxSolution::read_raw(CParser &parser, bool check) { return; } -void cxxSolution::Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, LDBLE tc, LDBLE patm, - const cxxNameDouble &const_nd) { +void cxxSolution::Update(LDBLE h_tot, LDBLE o_tot, LDBLE charge, LDBLE tc, + LDBLE patm, const cxxNameDouble &const_nd) { this->new_def = false; this->patm = patm; // this->potV = 0.0; @@ -1257,8 +1265,21 @@ void cxxSolution::add(const cxxSolution &addee, LDBLE extensive) return; LDBLE ext1 = this->mass_water; LDBLE ext2 = addee.mass_water * extensive; - LDBLE f1 = ext1 / (ext1 + ext2); - LDBLE f2 = ext2 / (ext1 + ext2); + this->mass_water += addee.mass_water * extensive; + if (this->mass_water <= 0.0) { + std::ostringstream msg; + msg << "Negative mass of water when mixing solutions."; + error_msg(msg.str(), STOP); + } + LDBLE fconc = 0.0, f1 = 0.0, f2 = 0.0; + if (extensive > 0.0) { + + f1 = ext1 / (ext1 + ext2); + f2 = ext2 / (ext1 + ext2); + } else { + f1 = 1.0; + f2 = 0.0; + } this->tc = f1 * this->tc + f2 * addee.tc; this->ph = f1 * this->ph + f2 * addee.ph; this->pe = f1 * this->pe + f2 * addee.pe; @@ -1272,7 +1293,6 @@ void cxxSolution::add(const cxxSolution &addee, LDBLE extensive) this->viscos_0 = f1 * this->viscos_0 + f2 * addee.viscos_0; this->patm = f1 * this->patm + f2 * addee.patm; // this->potV = f1 * this->potV + f2 * addee.potV; // appt - this->mass_water += addee.mass_water * extensive; this->soln_vol += addee.soln_vol * extensive; this->total_alkalinity += addee.total_alkalinity * extensive; this->totals.add_extensive(addee.totals, extensive); diff --git a/src/phreeqcpp/basicsubs.cpp b/src/phreeqcpp/basicsubs.cpp index f864e9a0..d5622660 100644 --- a/src/phreeqcpp/basicsubs.cpp +++ b/src/phreeqcpp/basicsubs.cpp @@ -229,17 +229,17 @@ LDBLE Phreeqc::setdiff_c(const char *species_name, double d, double d_v_d) LDBLE Phreeqc::calc_SC(void) /* ---------------------------------------------------------------------- */ { - class species *s_ptr; - int i; - LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1; - SC = 0; - sqrt_mu = sqrt(mu_x); - bool Falk = false; - s_ptr = s_search("H+"); - if (s_ptr == NULL) - return (0); - else if (s_ptr->dw_a3 > 24) - Falk = true; + class species *s_ptr; + int i; + LDBLE ka, l_z, Dw, ff, sqrt_mu, a, a2, a3, av, v_Cl = 1, Dw_SC; + SC = 0; + Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0 + sqrt_mu = sqrt(mu_x); + bool Falk = false; + s_ptr = s_search("H+"); + if (s_ptr == NULL) + return(0); + else if (s_ptr->dw_a3 > 24) Falk = true; // LDBLE ta1, ta2, ta3, ta4; // for (i = 0; i < (int)this->s_x.size(); i++) @@ -306,27 +306,28 @@ LDBLE Phreeqc::calc_SC(void) ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); } - Dw *= ff; - if (correct_Dw) - s_x[i]->dw_corr = Dw; - s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; - SC += s_x[i]->dw_t_SC; - } - SC *= 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); - return (SC); - } else { - /* the phreeqc equation from Appelo, 2017, CCR 101, 102 with viscosity - correction, e.g. for SO4-2 and its complexes: Dw dw_t a a2 - visc -5< a3 <5 -dw 1.07e-9 236 0.7281 3.452 -0.1515 -3.043 # - obsolete or Debye-Onsager with (1 + ka)^2 in the denominator, for the - individual ions according to their contribution to mu, with sqrt charge - multiplier for B2 and a in ka corrected by volume (or mu^a2, if a3 = -10), - and * (viscos_0 / viscos)^av Dw dw_t a a2 visc a3 = (0) - or >5 -dw 1.03e-9 -14 4.03 0.8341 1.679 # Li+, ka = DH_B * a * (1 - + (vm - v0))^a2 * mu^0.5 - */ - LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, - eq_dw_min, z_plus, z_min, t1, Dw_SC; + Dw *= ff; + if (correct_Dw) + s_x[i]->dw_corr = Dw; + s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; + s_x[i]->dw_t_SC *= 1e3 * Dw_SC; + SC += s_x[i]->dw_t_SC; + } + return (SC); + } + else + { + /* the phreeqc equation from Appelo, 2017, CCR 101, 102 with viscosity correction, e.g. for SO4-2 and its complexes: + Dw dw_t a a2 visc -5< a3 <5 + -dw 1.07e-9 236 0.7281 3.452 -0.1515 -3.043 # obsolete + or + Debye-Onsager with (1 + ka)^2 in the denominator, + for the individual ions according to their contribution to mu, with sqrt charge multiplier for B2 and + a in ka corrected by volume (or mu^a2, if a3 = -10), and * (viscos_0 / viscos)^av + Dw dw_t a a2 visc a3 = (0) or >5 + -dw 1.03e-9 -14 4.03 0.8341 1.679 # Li+, ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 + */ + LDBLE q, sqrt_q, B1, B2, m_plus, m_min, eq_plus, eq_min, eq_dw_plus, eq_dw_min, z_plus, z_min, t1; m_plus = m_min = eq_plus = eq_min = eq_dw_plus = eq_dw_min = z_plus = z_min = 0; @@ -398,11 +399,9 @@ LDBLE Phreeqc::calc_SC(void) mu_min = 3 * m_min * (z_min - 1) + m_min; mu_plus = 3 * m_plus * (z_plus - 1) + m_plus; - Dw_SC = 1e4 * F_C_MOL * F_C_MOL / - (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0 - t1 = calc_solution_volume(); - ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / - t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw + //Dw_SC = 1e4 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298.15e3); // for recalculating Dw to ll0 + t1 = calc_solution_volume(); + ll_SC = 0.5e3 * (eq_plus + eq_min) / t1 * mass_water_aq_x / t1; // recalculates ll to SC in uS/cm, with mu in mol/kgw for (i = 0; i < (int)this->s_x.size(); i++) { if (s_x[i]->type != AQ && s_x[i]->type != HPLUS) @@ -429,47 +428,50 @@ LDBLE Phreeqc::calc_SC(void) ka = DH_B * a2 * sqrt_mu / (1 + a3); ff = av * exp(-a * DH_A * l_z * sqrt_mu / (1 + ka)); - Dw *= ff; - if (correct_Dw) - s_x[i]->dw_corr = Dw; - s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; - SC += s_x[i]->dw_t_SC * 1e3 * Dw_SC; - } else { - // Falkenhagen... - if (!a3) - a3 = 10; - a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5); - a2 = (s_x[i]->dw_a2); // ? s_x[i]->dw_a2 : 0.5); - av = (s_x[i]->dw_a_visc); // ? s_x[i]->dw_a_visc : 0.8); - if (lz < -0.5 /* && lz > -1.5*/) { - // Mg and Ca give different numbers than H+, Li+, Na+ and K for - // anions... - t1 = (z_plus - 1); - // a -= a3 / 1000 * l_z * t1; - // a2 += a3 / 1000 * l_z * t1; - a -= 0.126 * l_z * t1; - a2 += 0.126 * l_z * t1; - // av += 0 * t1; - } - Dw *= Dw_SC * l_z; - if (!a2) - t1 = 1; - else if (!strcmp(s_x[i]->name, "H+")) - t1 = pow(1 + mu_x, a2); - else { - v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0); - t1 = 1 + (s_x[i]->rxn_x.logk[vm_tc] - v0); - if (a2 && t1 > 0) - t1 = pow(t1, a2); - // t1 = (t1 <= a3 / 10 ? a3 / 10 : t1); - t1 = (t1 < 1 ? 1 : t1); - } - if (a3 >= 5) - // with the vm correction of a in ka.. - ka = DH_B * a * t1 * sqrt_mu; - else - // with a mu^dw_a2 correction of a.. - ka = DH_B * a * pow((double)mu_x, a2); + Dw *= ff; + if (correct_Dw) + s_x[i]->dw_corr = Dw; + s_x[i]->dw_t_SC = s_x[i]->moles / mass_water_aq_x * l_z * l_z * Dw; + s_x[i]->dw_t_SC *= 1e3 * Dw_SC; + SC += s_x[i]->dw_t_SC; + } + else + { + // Falkenhagen... + if (!a3) a3 = 10; + a = (s_x[i]->dw_a ? s_x[i]->dw_a : 3.5); + a2 = (s_x[i]->dw_a2);// ? s_x[i]->dw_a2 : 0.5); + av = (s_x[i]->dw_a_visc);// ? s_x[i]->dw_a_visc : 0.8); + if (lz < -0.5/* && lz > -1.5*/) + { + // Mg and Ca give different numbers than H+, Li+, Na+ and K for anions... + t1 = (z_plus - 1); + //a -= a3 / 1000 * l_z * t1; + //a2 += a3 / 1000 * l_z * t1; + a -= 0.126 * l_z * t1; + a2 += 0.126 * l_z * t1; + //av += 0 * t1; + } + Dw *= Dw_SC * l_z; + if (!a2) + t1 = 1; + else if (!strcmp(s_x[i]->name, "H+")) + t1 = pow(1 + mu_x, a2); + else + { + v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0); + t1 = 1 + (s_x[i]->rxn_x.logk[vm_tc] - v0); + if (a2 && t1 > 0) + t1 = pow(t1, a2); + //t1 = (t1 <= a3 / 10 ? a3 / 10 : t1); + t1 = (t1 < 1 ? 1 : t1); + } + if (a3 >= 5) + // with the vm correction of a in ka.. + ka = DH_B * a * t1 * sqrt_mu; + else + // with a mu^dw_a2 correction of a.. + ka = DH_B * a * pow((double)mu_x, a2); t1 = (Dw - B2 * l_z * sqrt_mu / (1 + ka)) * (1 - B1 * sqrt_mu / @@ -484,17 +486,17 @@ LDBLE Phreeqc::calc_SC(void) s_x[i]->dw_corr *= t1 / Dw * pow(mass_water_aq_x / calc_solution_volume(), 2); - // fractional contribution in mu, and correct for charge imbalance - a2 = 2 / (eq_plus + eq_min); - a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2)); - t1 *= s_x[i]->moles * l_z * l_z / a; - t1 *= ll_SC; - s_x[i]->dw_t_SC = t1 / (1e3 * Dw_SC); - SC += t1; - } - } - return SC; - } + // fractional contribution in mu, and correct for charge imbalance + a2 = 2 / (eq_plus + eq_min); + a = (lz > 0 ? mu_plus / (eq_plus * a2) : mu_min / (eq_min * a2)); + t1 *= s_x[i]->moles * l_z * l_z / a; + t1 *= ll_SC; + s_x[i]->dw_t_SC = t1; + SC += t1; + } + } + return SC; + } } /* VP: Density Start */ @@ -1120,19 +1122,18 @@ LDBLE Phreeqc::calc_t_sc(const char *name) char token[MAX_LENGTH]; class species *s_ptr; - Utilities::strcpy_safe(token, MAX_LENGTH, name); - s_ptr = s_search(token); - if (s_ptr != NULL && s_ptr->in) { - if (!s_ptr->z) - return (0); - calc_SC(); - if (!SC) - return (0); - LDBLE t = - s_ptr->dw_t_SC * 1e7 * F_C_MOL * F_C_MOL / (R_KJ_DEG_MOL * 298150.0); - return (t / SC); - } - return (0); + Utilities::strcpy_safe(token, MAX_LENGTH, name); + s_ptr = s_search(token); + if (s_ptr != NULL && s_ptr->in) + { + if (!s_ptr->z) + return (0); + calc_SC(); + if (!SC) + return (0); + return s_ptr->dw_t_SC / SC; + } + return (0); } /* ---------------------------------------------------------------------- */ diff --git a/src/phreeqcpp/class_main.cpp b/src/phreeqcpp/class_main.cpp index 79e6475f..abd19625 100644 --- a/src/phreeqcpp/class_main.cpp +++ b/src/phreeqcpp/class_main.cpp @@ -224,6 +224,7 @@ main_method(int argc, char *argv[]) } #ifdef NPP #ifdef DOS + SetConsoleOutputCP(CP_UTF8); write_banner(); #endif #else @@ -295,64 +296,6 @@ main_method(int argc, char *argv[]) return 0; } #endif //TEST_COPY -#ifdef NPP -/* ---------------------------------------------------------------------- */ -int Phreeqc:: -write_banner(void) -/* ---------------------------------------------------------------------- */ -{ -#ifdef TESTING - return OK; -#endif -#ifndef NO_UTF8_ENCODING - char buffer[80]; - int len, indent; - screen_msg( - " ÛßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßßÛ\n"); - screen_msg( - " º º\n"); - - /* version */ -#ifdef NPP - len = sprintf(buffer, "* PHREEQC-%s *", "3.8.0"); -#else - len = sprintf(buffer, "* PHREEQC-%s *", "@VERSION@"); -#endif - indent = (49 - len) / 2; - screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer, - 49 - indent - len, ' ')); - - screen_msg( - " º º\n"); - screen_msg( - " º A hydrogeochemical transport model º\n"); - screen_msg( - " º º\n"); - screen_msg( - " º by º\n"); - screen_msg( - " º D.L. Parkhurst and C.A.J. Appelo º\n"); - screen_msg( - " º º\n"); - - - /* date */ -#ifdef NPP - len = sprintf(buffer, "%s", "August 27, 2024, with bug-fixes and new items"); -#else - len = sprintf(buffer, "%s", "@VER_DATE@"); -#endif - indent = (49 - len) / 2; - screen_msg(sformatf("%14cº%*c%s%*cº\n", ' ', indent, ' ', buffer, - 49 - indent - len, ' ')); - - screen_msg( - " ÛÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÜÛ\n\n"); - -#endif - return 0; -} -#else /* ---------------------------------------------------------------------- */ int Phreeqc:: write_banner(void) @@ -370,7 +313,11 @@ write_banner(void) " ║ ║\n"); /* version */ +#ifdef NPP + len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "3.8.7"); +#else len = snprintf(buffer, sizeof(buffer), "* PHREEQC-%s *", "@VERSION@"); +#endif indent = (44 - len) / 2; screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer, 44 - indent - len, ' ')); @@ -390,7 +337,11 @@ write_banner(void) /* date */ +#ifdef NPP + len = snprintf(buffer, sizeof(buffer), "%s", "February 25, 2025"); +#else len = snprintf(buffer, sizeof(buffer), "%s", "@VER_DATE@"); +#endif indent = (44 - len) / 2; screen_msg(sformatf("%14c║%*c%s%*c║\n", ' ', indent, ' ', buffer, 44 - indent - len, ' ')); @@ -400,7 +351,6 @@ write_banner(void) #endif return 0; } -#endif /* ---------------------------------------------------------------------- */ int Phreeqc:: diff --git a/src/phreeqcpp/common/.github/subtrees.json b/src/phreeqcpp/common/.github/subtrees.json new file mode 100644 index 00000000..fe51488c --- /dev/null +++ b/src/phreeqcpp/common/.github/subtrees.json @@ -0,0 +1 @@ +[] diff --git a/src/phreeqcpp/common/.github/superprojects.json b/src/phreeqcpp/common/.github/superprojects.json new file mode 100644 index 00000000..0bf12112 --- /dev/null +++ b/src/phreeqcpp/common/.github/superprojects.json @@ -0,0 +1,8 @@ +{ + "usgs-coupled-subtrees/phreeqc3-src-common": { + "superprojects": [ + "usgs-coupled-subtrees/phreeqc3-src", + "usgs-coupled-subtrees/wphast" + ] + } +} diff --git a/src/phreeqcpp/common/.github/workflows/lint-superprojects.yml b/src/phreeqcpp/common/.github/workflows/lint-superprojects.yml new file mode 100644 index 00000000..b46ff4bc --- /dev/null +++ b/src/phreeqcpp/common/.github/workflows/lint-superprojects.yml @@ -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 }} diff --git a/src/phreeqcpp/common/.github/workflows/subtree.yml b/src/phreeqcpp/common/.github/workflows/subtree.yml new file mode 100644 index 00000000..b4527205 --- /dev/null +++ b/src/phreeqcpp/common/.github/workflows/subtree.yml @@ -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 }} diff --git a/src/phreeqcpp/global_structures.h b/src/phreeqcpp/global_structures.h index 0c8bb235..d833ef55 100644 --- a/src/phreeqcpp/global_structures.h +++ b/src/phreeqcpp/global_structures.h @@ -1538,68 +1538,54 @@ public: LDBLE tot1, tot2, tot_stag, charge; }; // Pitzer definitions -typedef enum { - TYPE_B0, - TYPE_B1, - TYPE_B2, - TYPE_C0, - TYPE_THETA, - TYPE_LAMBDA, - TYPE_ZETA, - TYPE_PSI, - TYPE_ETHETA, - TYPE_ALPHAS, - TYPE_MU, - TYPE_ETA, - TYPE_Other, - TYPE_SIT_EPSILON, - TYPE_SIT_EPSILON_MU, - TYPE_APHI +typedef enum +{ TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA, + TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other, + TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI, TYPE_SIT_EPSILON2 } pitz_param_type; class pitz_param { public: - ~pitz_param(){}; - pitz_param() { - for (size_t i = 0; i < 3; i++) - species[i] = NULL; - for (size_t i = 0; i < 3; i++) - ispec[i] = -1; - type = TYPE_Other; - p = 0; - U.b0 = 0; - for (size_t i = 0; i < 6; i++) - a[i] = 0; - alpha = 0; - os_coef = 0; - for (size_t i = 0; i < 3; i++) - ln_coef[i] = 0; - thetas = NULL; - } - const char *species[3]; - int ispec[3]; - pitz_param_type type; - LDBLE p; - union { - LDBLE b0; - LDBLE b1; - LDBLE b2; - LDBLE c0; - LDBLE theta; - LDBLE lambda; - LDBLE zeta; - LDBLE psi; - LDBLE alphas; - LDBLE mu; - LDBLE eta; - LDBLE eps; - LDBLE eps1; - LDBLE aphi; - } U; - LDBLE a[6]; - LDBLE alpha; - LDBLE os_coef; - LDBLE ln_coef[3]; - class theta_param *thetas; + ~pitz_param() {}; + pitz_param() + { + for(size_t i = 0; i < 3; i++) species[i] = NULL; + for (size_t i = 0; i < 3; i++) ispec[i] = -1; + type = TYPE_Other; + p = 0; + U.b0 = 0; + for (size_t i = 0; i < 6; i++) a[i] = 0; + alpha = 0; + os_coef = 0; + for (size_t i = 0; i < 3; i++) ln_coef[i] = 0; + thetas = NULL; + } + const char* species[3]; + int ispec[3]; + pitz_param_type type; + LDBLE p; + union + { + LDBLE b0; + LDBLE b1; + LDBLE b2; + LDBLE c0; + LDBLE theta; + LDBLE lambda; + LDBLE zeta; + LDBLE psi; + LDBLE alphas; + LDBLE mu; + LDBLE eta; + LDBLE eps; + LDBLE eps1; + LDBLE aphi; + LDBLE eps2; + } U; + LDBLE a[6]; + LDBLE alpha; + LDBLE os_coef; + LDBLE ln_coef[3]; + class theta_param* thetas; }; class theta_param { public: diff --git a/src/phreeqcpp/mainsubs.cpp b/src/phreeqcpp/mainsubs.cpp index 62f6eafe..09e3bdde 100644 --- a/src/phreeqcpp/mainsubs.cpp +++ b/src/phreeqcpp/mainsubs.cpp @@ -125,183 +125,219 @@ int Phreeqc::set_use(void) use.Set_gas_phase_ptr(NULL); use.Set_ss_assemblage_ptr(NULL); - if (state < REACTION) { - return (OK); - } - /* - * Reaction case - */ - if (use.Get_pp_assemblage_in() == FALSE && use.Get_reaction_in() == FALSE && - use.Get_mix_in() == FALSE && use.Get_exchange_in() == FALSE && - use.Get_kinetics_in() == FALSE && use.Get_surface_in() == FALSE && - use.Get_temperature_in() == FALSE && use.Get_pressure_in() == FALSE && - use.Get_gas_phase_in() == FALSE && use.Get_ss_assemblage_in() == FALSE) { - return (FALSE); - } - if (use.Get_solution_in() == FALSE && use.Get_mix_in() == FALSE) - return (FALSE); - /* - * Find solution - */ - if (use.Get_solution_in()) { - use.Set_solution_ptr( - Utilities::Rxn_find(Rxn_solution_map, use.Get_n_solution_user())); - if (use.Get_solution_ptr() == NULL) { - error_string = - sformatf("Solution %d not found.", use.Get_n_solution_user()); - error_msg(error_string, STOP); - } - } - /* - * Find mixture - */ - if (use.Get_mix_in() == TRUE) { - use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, use.Get_n_mix_user())); - use.Set_n_mix_user_orig(use.Get_n_mix_user()); - if (use.Get_mix_ptr() == NULL) { - error_string = sformatf("Mix %d not found.", use.Get_n_mix_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_mix_ptr(NULL); - } - /* - * Find pure phase assemblage - */ - if (use.Get_pp_assemblage_in() == TRUE) { - use.Set_pp_assemblage_ptr(Utilities::Rxn_find( - Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user())); - if (use.Get_pp_assemblage_ptr() == NULL) { - error_string = sformatf("Pure phase assemblage %d not found.", - use.Get_n_pp_assemblage_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_pp_assemblage_ptr(NULL); - } - /* - * Find irrev reaction - */ - if (use.Get_reaction_in() == TRUE) { - use.Set_reaction_ptr( - Utilities::Rxn_find(Rxn_reaction_map, use.Get_n_reaction_user())); - if (use.Get_reaction_ptr() == NULL) { - error_string = - sformatf("Reaction %d not found.", use.Get_n_reaction_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_reaction_ptr(NULL); - } - /* - * Find exchange - */ - if (use.Get_exchange_in() == TRUE) { - use.Set_exchange_ptr( - Utilities::Rxn_find(Rxn_exchange_map, use.Get_n_exchange_user())); - if (use.Get_exchange_ptr() == NULL) { - error_string = - sformatf("Exchange %d not found.", use.Get_n_exchange_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_exchange_ptr(NULL); - } - /* - * Find kinetics - */ - if (use.Get_kinetics_in() == TRUE) { - use.Set_kinetics_ptr( - Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user())); - if (use.Get_kinetics_ptr() == NULL) { - error_string = - sformatf("Kinetics %d not found.", use.Get_n_kinetics_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_kinetics_ptr(NULL); - } - /* - * Find surface - */ - dl_type_x = cxxSurface::NO_DL; - if (use.Get_surface_in() == TRUE) { - use.Set_surface_ptr( - Utilities::Rxn_find(Rxn_surface_map, use.Get_n_surface_user())); - if (use.Get_surface_ptr() == NULL) { - error_string = - sformatf("Surface %d not found.", use.Get_n_surface_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_surface_ptr(NULL); - } - /* - * Find temperature - */ - if (use.Get_temperature_in() == TRUE) { - use.Set_temperature_ptr( - Utilities::Rxn_find(Rxn_temperature_map, use.Get_n_temperature_user())); - if (use.Get_temperature_ptr() == NULL) { - error_string = - sformatf("Temperature %d not found.", use.Get_n_temperature_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_temperature_ptr(NULL); - } - /* - * Find pressure - */ - if (use.Get_pressure_in() == TRUE) { - use.Set_pressure_ptr( - Utilities::Rxn_find(Rxn_pressure_map, use.Get_n_pressure_user())); - if (use.Get_pressure_ptr() == NULL) { - error_string = - sformatf("Pressure %d not found.", use.Get_n_pressure_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_pressure_ptr(NULL); - } - /* - * Find gas - */ - if (use.Get_gas_phase_in() == TRUE) { - use.Set_gas_phase_ptr( - Utilities::Rxn_find(Rxn_gas_phase_map, use.Get_n_gas_phase_user())); - if (use.Get_gas_phase_ptr() == NULL) { - error_string = - sformatf("Gas_phase %d not found.", use.Get_n_gas_phase_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_gas_phase_ptr(NULL); - } - /* - * Find ss_assemblage - */ - if (use.Get_ss_assemblage_in() == TRUE) { - use.Set_ss_assemblage_ptr(Utilities::Rxn_find( - Rxn_ss_assemblage_map, use.Get_n_ss_assemblage_user())); - if (use.Get_ss_assemblage_ptr() == NULL) { - error_string = sformatf("ss_assemblage %d not found.", - use.Get_n_ss_assemblage_user()); - error_msg(error_string, STOP); - } - } else { - use.Set_ss_assemblage_ptr(NULL); - } - /* - if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) - { - warning_msg("Should not use REACTION in same simulation with - KINETICS."); - } - */ - return (OK); + if (state < REACTION) + { + return (OK); + } +/* + * Reaction case + */ + if (use.Get_pp_assemblage_in() == FALSE && + use.Get_reaction_in() == FALSE && + use.Get_mix_in() == FALSE && + use.Get_exchange_in() == FALSE && + use.Get_kinetics_in() == FALSE && + use.Get_surface_in() == FALSE && + use.Get_temperature_in() == FALSE && + use.Get_pressure_in() == FALSE && + use.Get_gas_phase_in() == FALSE && use.Get_ss_assemblage_in() == FALSE) + { + return (FALSE); + } + if (use.Get_solution_in() == FALSE && use.Get_mix_in() == FALSE) + return (FALSE); +/* + * Find solution + */ + if (use.Get_solution_in()) + { + use.Set_solution_ptr(Utilities::Rxn_find(Rxn_solution_map, use.Get_n_solution_user())); + if (use.Get_solution_ptr() == NULL) + { + error_string = sformatf( "Solution %d not found.", + use.Get_n_solution_user()); + error_msg(error_string, STOP); + } + } +/* + * Find mixture + */ + if (use.Get_mix_in() == TRUE) + { + use.Set_mix_ptr(Utilities::Rxn_find(Rxn_mix_map, use.Get_n_mix_user())); + use.Set_n_mix_user_orig(use.Get_n_mix_user()); + if (use.Get_mix_ptr() == NULL) + { + error_string = sformatf( "Mix %d not found.", + use.Get_n_mix_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_mix_ptr(NULL); + } +/* + * Find pure phase assemblage + */ + if (use.Get_pp_assemblage_in() == TRUE) + { + use.Set_pp_assemblage_ptr(Utilities::Rxn_find(Rxn_pp_assemblage_map, use.Get_n_pp_assemblage_user())); + if (use.Get_pp_assemblage_ptr() == NULL) + { + error_string = sformatf( "Pure phase assemblage %d not found.", + use.Get_n_pp_assemblage_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_pp_assemblage_ptr(NULL); + } +/* + * Find irrev reaction + */ + if (use.Get_reaction_in() == TRUE) + { + use.Set_reaction_ptr(Utilities::Rxn_find(Rxn_reaction_map, use.Get_n_reaction_user())); + if (use.Get_reaction_ptr() == NULL) + { + error_string = sformatf( "Reaction %d not found.", + use.Get_n_reaction_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_reaction_ptr(NULL); + } +/* + * Find exchange + */ + if (use.Get_exchange_in() == TRUE) + { + use.Set_exchange_ptr(Utilities::Rxn_find(Rxn_exchange_map, use.Get_n_exchange_user())); + if (use.Get_exchange_ptr() == NULL) + { + error_string = sformatf( "Exchange %d not found.", + use.Get_n_exchange_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_exchange_ptr(NULL); + } +/* + * Find kinetics + */ + if (use.Get_kinetics_in() == TRUE) + { + use.Set_kinetics_ptr(Utilities::Rxn_find(Rxn_kinetics_map, use.Get_n_kinetics_user())); + if (use.Get_kinetics_ptr() == NULL) + { + error_string = sformatf( "Kinetics %d not found.", + use.Get_n_kinetics_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_kinetics_ptr(NULL); + } +/* + * Find surface + */ + dl_type_x = cxxSurface::NO_DL; + if (use.Get_surface_in() == TRUE) + { + use.Set_surface_ptr(Utilities::Rxn_find(Rxn_surface_map, use.Get_n_surface_user())); + if (use.Get_surface_ptr() == NULL) + { + error_string = sformatf( "Surface %d not found.", + use.Get_n_surface_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_surface_ptr(NULL); + } +/* + * Find temperature + */ + if (use.Get_temperature_in() == TRUE) + { + use.Set_temperature_ptr(Utilities::Rxn_find(Rxn_temperature_map, use.Get_n_temperature_user())); + if (use.Get_temperature_ptr() == NULL) + { + error_string = sformatf( "Temperature %d not found.", + use.Get_n_temperature_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_temperature_ptr(NULL); + } +/* + * Find pressure + */ + if (use.Get_pressure_in() == TRUE) + { + use.Set_pressure_ptr(Utilities::Rxn_find(Rxn_pressure_map, use.Get_n_pressure_user())); + if (use.Get_pressure_ptr() == NULL) + { + error_string = sformatf( "Pressure %d not found.", use.Get_n_pressure_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_pressure_ptr(NULL); + } +/* + * Find gas + */ + if (use.Get_gas_phase_in() == TRUE) + { + use.Set_gas_phase_ptr(Utilities::Rxn_find(Rxn_gas_phase_map, use.Get_n_gas_phase_user())); + if (use.Get_gas_phase_ptr() == NULL) + { + error_string = sformatf( "Gas_phase %d not found.", + use.Get_n_gas_phase_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_gas_phase_ptr(NULL); + } +/* + * Find ss_assemblage + */ + if (use.Get_ss_assemblage_in() == TRUE) + { + use.Set_ss_assemblage_ptr(Utilities::Rxn_find(Rxn_ss_assemblage_map, use.Get_n_ss_assemblage_user())); + if (use.Get_ss_assemblage_ptr() == NULL) + { + error_string = sformatf( "ss_assemblage %d not found.", + use.Get_n_ss_assemblage_user()); + error_msg(error_string, STOP); + } + } + else + { + use.Set_ss_assemblage_ptr(NULL); + } + /* + if (use.irrev_ptr != NULL && use.Get_kinetics_ptr() != NULL) + { + warning_msg("Should not use REACTION in same simulation with KINETICS."); + } + */ + return (OK); } - /* ---------------------------------------------------------------------- */ int Phreeqc::initial_solutions(int print) /* ---------------------------------------------------------------------- */ diff --git a/src/phreeqcpp/pitzer.cpp b/src/phreeqcpp/pitzer.cpp index 9282b576..1f32a085 100644 --- a/src/phreeqcpp/pitzer.cpp +++ b/src/phreeqcpp/pitzer.cpp @@ -2690,7 +2690,7 @@ pitzer_make_lists(void) /* TYPE_B0, TYPE_B1, TYPE_B2, TYPE_C0, TYPE_THETA, TYPE_LAMBDA, TYPE_ZETA, TYPE_PSI, TYPE_ETHETA, TYPE_ALPHAS, TYPE_MU, TYPE_ETA, TYPE_Other, - TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU + TYPE_SIT_EPSILON, TYPE_SIT_EPSILON_MU, TYPE_APHI, TYPE_SIT_EPSILON2 */ int i0 = pitz_params[i]->ispec[0]; int i1 = pitz_params[i]->ispec[1]; diff --git a/src/phreeqcpp/print.cpp b/src/phreeqcpp/print.cpp index 4aa70fb6..35fd1998 100644 --- a/src/phreeqcpp/print.cpp +++ b/src/phreeqcpp/print.cpp @@ -1469,35 +1469,70 @@ print_species(void) if (pr.species == FALSE || pr.all == FALSE) return (OK); min = -1000; - print_centered("Distribution of species"); -/* - * Heading for species - */ +#ifdef NPP + print_centered("Distribution and properties of species"); if (pitzer_model == TRUE) { if (ICON == TRUE) { - output_msg(sformatf("%60s%10s\n", "MacInnes", "MacInnes")); - output_msg(sformatf("%40s%10s%10s%10s%10s\n", - "MacInnes", "Log", "Log", "Log", "mole V")); + output_msg(sformatf("%40s%10s\n", "MacInnes", "MacInnes")); + output_msg(sformatf(" %-13s%11s%13s%9s%10s%10s%8s\n", + "Species", "Molality", "Activity", "Gamma", "mole V", "f_VISC¹", "t_SC²")); } else { - output_msg(sformatf("%60s%10s\n", "Unscaled", "Unscaled")); - output_msg(sformatf("%40s%10s%10s%10s%10s\n", - "Unscaled", "Log", "Log", "Log", "mole V")); + output_msg(sformatf("%40s%10s\n", "Unscaled", "Unscaled")); + output_msg(sformatf(" %-13s%11s%13s%9s%10s%10s%8s\n", + "Species", "Molality", "Activity", "Gamma", "mole V", "f_VISC¹", "t_SC²")); } } else { - output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V")); + if (SC) + { + output_msg(sformatf(" %-13s%11s%13s%9s%10s%10s%8s\n", + "Species", "Molality", "Activity", "Gamma", "mole V", "f_VISC¹", "t_SC²")); + output_msg(sformatf("%27s%-14s%-9s%11s%-9s%-9s\n\n", + "mol/kgw", " -", " -", "cm³/mol", " %", " %")); + } + else + { + output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V")); + output_msg(sformatf(" %-13s%12s%12s%10s%10s%10s%10s\n\n", + "Species", "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol")); + } } -#ifdef NO_UTF8_ENCODING - output_msg(sformatf(" %-13s%12s%12s%10s%10s%10s%10s\n\n", "Species", - "Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol")); #else - output_msg(sformatf(" %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species", - "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol")); + print_centered("Distribution of species"); +/* + * Heading for species + */ + if (pitzer_model == TRUE) + { + if (ICON == TRUE) + { + output_msg(sformatf("%60s%10s\n", "MacInnes", "MacInnes")); + output_msg(sformatf("%40s%10s%10s%10s%10s\n", + "MacInnes", "Log", "Log", "Log", "mole V")); + } + else + { + output_msg(sformatf("%60s%10s\n", "Unscaled", "Unscaled")); + output_msg(sformatf("%40s%10s%10s%10s%10s\n", + "Unscaled", "Log", "Log", "Log", "mole V")); + } + } + else + { + output_msg(sformatf("%50s%10s%10s%10s\n", "Log", "Log", "Log", "mole V")); + } +#ifdef NO_UTF8_ENCODING + output_msg(sformatf(" %-13s%12s%12s%10s%10s%10s%10s\n\n", "Species", + "Molality", "Activity", "Molality", "Activity", "Gamma", "cm3/mol")); +#else + output_msg(sformatf(" %-13s%12s%12s%10s%10s%10s%11s\n\n", "Species", + "Molality", "Activity", "Molality", "Activity", "Gamma", "cm³/mol")); +#endif #endif /* * Print list of species @@ -1506,9 +1541,9 @@ print_species(void) name = s_hplus->secondary->elt->name; for (i = 0; i < (int)species_list.size(); i++) { -/* - * Get name of master species - */ + /* + * Get name of master species + */ if (species_list[i].s->type == EX) continue; if (species_list[i].s->type == SURF) @@ -1523,14 +1558,14 @@ print_species(void) master_ptr = species_list[i].master_s->primary; name1 = species_list[i].master_s->primary->elt->name; } -/* - * Check if new master species, print total molality - */ + /* + * Check if new master species, print total molality + */ if (name1 != name) { name = name1; output_msg(sformatf("%-11s%12.3e\n", name, - (double) (master_ptr->total / mass_water_aq_x))); + (double)(master_ptr->total / mass_water_aq_x))); min = censor * master_ptr->total / mass_water_aq_x; if (min > 0) { @@ -1541,9 +1576,9 @@ print_species(void) min = -1000.; } } -/* - * Print species data - */ + /* + * Print species data + */ if (species_list[i].s->lm > min) { if (species_list[i].s == s_h2o) @@ -1554,25 +1589,67 @@ print_species(void) { lm = species_list[i].s->lm; } +#ifdef NPP + if (SC) + { + output_msg(sformatf( + " %-13s%12.3e%13.3e%9.3f", + species_list[i].s->name, + (double)((species_list[i].s->moles) / mass_water_aq_x), + (double)under(species_list[i].s->lm + species_list[i].s->lg), + (double)pow(10, species_list[i].s->lg))); + if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus) + output_msg(sformatf("%10.2f", (double)species_list[i].s->logk[vm_tc])); + else + output_msg(sformatf(" (0) ")); + if (species_list[i].s->dw_t_visc || !strcmp(species_list[i].s->name, "Cl-")) + output_msg(sformatf("%9.2f", (double)100 * species_list[i].s->dw_t_visc)); + else + output_msg(sformatf(" (0) ")); + if (species_list[i].s->dw_t_SC) + output_msg(sformatf("%9.2f\n", (double)100 * species_list[i].s->dw_t_SC / SC)); + else + output_msg(sformatf(" (0)\n")); + } + else + { + output_msg(sformatf( + " %-13s%12.3e%12.3e%10.3f%10.3f%10.3f", + species_list[i].s->name, + (double)((species_list[i].s->moles) / mass_water_aq_x), + (double)under(species_list[i].s->lm + species_list[i].s->lg), (double)lm, + (double)(species_list[i].s->lm + species_list[i].s->lg), + (double)species_list[i].s->lg)); + if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus) + output_msg(sformatf("%10.2f", (double)species_list[i].s->logk[vm_tc])); + else + output_msg(sformatf(" (0) ")); + output_msg(sformatf("\n")); + } +#else output_msg(sformatf( - " %-13s%12.3e%12.3e%10.3f%10.3f%10.3f", - species_list[i].s->name, - (double) ((species_list[i].s->moles) / - mass_water_aq_x), - (double) under(species_list[i].s->lm + - species_list[i].s->lg), (double) lm, - (double) (species_list[i].s->lm + - species_list[i].s->lg), - (double) species_list[i].s->lg)); + " %-13s%12.3e%12.3e%10.3f%10.3f%10.3f", + species_list[i].s->name, + (double)((species_list[i].s->moles) / mass_water_aq_x), + (double)under(species_list[i].s->lm + species_list[i].s->lg), (double)lm, + (double)(species_list[i].s->lm + species_list[i].s->lg), + (double)species_list[i].s->lg)); //if (species_list[i].s->logk[vm_tc] || !strcmp(species_list[i].s->name, "H+")) if (species_list[i].s->logk[vm_tc] || species_list[i].s == s_hplus) - output_msg(sformatf("%10.2f\n", - (double) species_list[i].s->logk[vm_tc])); + output_msg(sformatf("%10.2f\n", (double)species_list[i].s->logk[vm_tc])); else output_msg(sformatf(" (0) \n")); +#endif } } output_msg(sformatf("\n")); +#ifdef NPP + if (SC) + { + output_msg(sformatf(" ¹: Contribution to the relative viscosity change ((viscos / viscos_0 - 1) x 100).\n")); + output_msg(sformatf(" ²: Contribution to the specific conductance (Transport Number x 100).\n\n")); + } +#endif return (OK); } /* ---------------------------------------------------------------------- */ diff --git a/src/phreeqcpp/sit.cpp b/src/phreeqcpp/sit.cpp index 4f3feb53..2d061f01 100644 --- a/src/phreeqcpp/sit.cpp +++ b/src/phreeqcpp/sit.cpp @@ -188,9 +188,10 @@ read_sit(void) const char* next_char; const char *opt_list[] = { "epsilon", /* 0 */ - "epsilon1" /* 1 */ + "epsilon1", /* 1 */ + "epsilon2" /* 2 */ }; - int count_opt_list = 2; + int count_opt_list = 3; /* * Read lines */ @@ -237,6 +238,11 @@ read_sit(void) n = 2; opt_save = OPTION_DEFAULT; break; + case 2: /* epsilon2 */ + pzp_type = TYPE_SIT_EPSILON2; + n = 2; + opt_save = OPTION_DEFAULT; + break; } if (return_value == EOF || return_value == KEYWORD) break; @@ -275,6 +281,9 @@ calc_sit_param(class pitz_param *pz_ptr, LDBLE TK, LDBLE TR) case TYPE_SIT_EPSILON_MU: pz_ptr->U.eps1 = param; break; + case TYPE_SIT_EPSILON2: + pz_ptr->U.eps2 = param; + break; case TYPE_Other: default: error_msg("Should not be TYPE_Other in function calc_sit_param", @@ -399,6 +408,7 @@ sit(void) * Sums for sit_LGAMMA, and OSMOT * epsilons are tabulated for log10 gamma (not ln gamma) */ + LDBLE logmu = log10(I); for (size_t j = 0; j < param_list.size(); j++) { int i = param_list[j]; @@ -425,7 +435,7 @@ sit(void) case TYPE_SIT_EPSILON_MU: sit_LGAMMA[i0] += sit_M[i1] * I * param; sit_LGAMMA[i1] += sit_M[i0] * I * param; - OSMOT += sit_M[i0] * sit_M[i1] * param; + //OSMOT += sit_M[i0] * sit_M[i1] * param; if (z0 == 0.0 && z1 == 0.0) { OSMOT += sit_M[i0] * sit_M[i1] * param * I / 2.0; @@ -435,6 +445,19 @@ sit(void) OSMOT += sit_M[i0] * sit_M[i1] * param * I; } break; + case TYPE_SIT_EPSILON2: + sit_LGAMMA[i0] += sit_M[i1] * logmu * param; + sit_LGAMMA[i1] += sit_M[i0] * logmu * param; + //OSMOT += sit_M[i0] * sit_M[i1] * param; + if (z0 == 0.0 && z1 == 0.0) + { + OSMOT += sit_M[i0] * sit_M[i1] * param * logmu / 2.0; + } + else + { + OSMOT += sit_M[i0] * sit_M[i1] * param * logmu; + } + break; default: case TYPE_Other: error_msg("TYPE_Other in pitz_param list.", STOP); diff --git a/src/phreeqcpp/step.cpp b/src/phreeqcpp/step.cpp index 88d04faa..cbcb01d7 100644 --- a/src/phreeqcpp/step.cpp +++ b/src/phreeqcpp/step.cpp @@ -544,67 +544,77 @@ int Phreeqc::add_surface(cxxSurface *surface_ptr) int Phreeqc::add_mix(cxxMix *mix_ptr) /* ---------------------------------------------------------------------- */ { - /* - * calls add_solution to accumulate all data in master->totals - * and other variables. - */ - LDBLE sum_fractions, intensive, extensive; - LDBLE sum_fractions_water = 0, sum_positive_water = 0, intensive_water = 0, - extensive_water = 0; - cxxSolution *solution_ptr; - int count_positive; - LDBLE sum_positive; +/* + * calls add_solution to accumulate all data in master->totals + * and other variables. + */ + //LDBLE sum_fractions, intensive, extensive; + //LDBLE sum_fractions_water=0, sum_positive_water=0, intensive_water=0, extensive_water=0; + //cxxSolution *solution_ptr; + //int count_positive; + //LDBLE sum_positive; - if (mix_ptr == NULL) - return (OK); - if (mix_ptr->Get_mixComps().size() == 0) - return (OK); - sum_fractions = 0.0; - sum_positive = 0.0; - count_positive = 0; - std::map::const_iterator it; - for (it = mix_ptr->Get_mixComps().begin(); - it != mix_ptr->Get_mixComps().end(); it++) { - solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); - if (solution_ptr == NULL) { - error_string = sformatf("Mix solution not found, %d.", it->first); - error_msg(error_string, CONTINUE); - input_error++; - continue; - } - sum_fractions += it->second; - sum_fractions_water += it->second * solution_ptr->Get_mass_water(); - if (it->second > 0) { - sum_positive += it->second; - sum_positive_water += it->second * solution_ptr->Get_mass_water(); - count_positive++; - } - } - for (it = mix_ptr->Get_mixComps().begin(); - it != mix_ptr->Get_mixComps().end(); it++) { - solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); - if (solution_ptr == NULL) { - error_string = sformatf("Mix solution not found, %d.", it->first); - error_msg(error_string, CONTINUE); - input_error++; - continue; - } - extensive = it->second; - extensive_water = it->second * solution_ptr->Get_mass_water(); - intensive = extensive / sum_fractions; - intensive_water = extensive_water / sum_fractions_water; - - if (count_positive < (int)mix_ptr->Get_mixComps().size()) { - if (it->second > 0) { - intensive = extensive / sum_positive; - intensive_water = extensive_water / sum_positive_water; - } else { - intensive = 0; - } - } - add_solution(solution_ptr, extensive, intensive_water); - } - return (OK); + if (mix_ptr == NULL) + return (OK); + if (mix_ptr->Get_mixComps().size() == 0) + return (OK); + //sum_fractions = 0.0; + //sum_positive = 0.0; + //count_positive = 0; + //std::map::const_iterator it; + //for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++) + //{ + // solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); + // if (solution_ptr == NULL) + // { + // error_string = sformatf("Mix solution not found, %d.", + // it->first); + // error_msg(error_string, CONTINUE); + // input_error++; + // continue; + // } + // sum_fractions += it->second; + // sum_fractions_water += it->second * solution_ptr->Get_mass_water(); + // if (it->second > 0) + // { + // sum_positive += it->second; + // sum_positive_water += it->second * solution_ptr->Get_mass_water(); + // count_positive++; + // } + //} + //for (it = mix_ptr->Get_mixComps().begin(); it != mix_ptr->Get_mixComps().end(); it++) + //{ + // solution_ptr = Utilities::Rxn_find(Rxn_solution_map, it->first); + // if (solution_ptr == NULL) + // { + // error_string = sformatf( "Mix solution not found, %d.", + // it->first); + // error_msg(error_string, CONTINUE); + // input_error++; + // continue; + // } + // extensive = it->second; + // extensive_water = it->second * solution_ptr->Get_mass_water(); + // intensive = extensive / sum_fractions; + // intensive_water = extensive_water / sum_fractions_water; + // + // if (count_positive < (int) mix_ptr->Get_mixComps().size()) + // { + // if (it->second > 0) + // { + // intensive = extensive / sum_positive; + // intensive_water = extensive_water / sum_positive_water; + // } + // else + // { + // intensive = 0; + // } + // } + // add_solution(solution_ptr, extensive, intensive_water); + //} + cxxSolution s(Rxn_solution_map, *mix_ptr, 1); + add_solution(&s, 1.0, 1.0); + return (OK); } #ifdef SKIP_ERROR /* ---------------------------------------------------------------------- */ diff --git a/src/phreeqcpp/tidy.cpp b/src/phreeqcpp/tidy.cpp index 9449e350..c6dc3ebf 100644 --- a/src/phreeqcpp/tidy.cpp +++ b/src/phreeqcpp/tidy.cpp @@ -2312,6 +2312,15 @@ tidy_species(void) } /* store sequence number in master structure */ master[i]->number = i; + if (master[i]->s == NULL) + { + input_error++; + error_string = sformatf( + "Species pointer is null for, %s. Check your _MASTER_ and _SPECIES definitions.", + master[i]->elt->name); + error_msg(error_string, STOP); + } + if (strcmp(master[i]->elt->name, "Alkalinity") != 0) { if (master[i]->primary == TRUE) diff --git a/src/phreeqcpp/transport.cpp b/src/phreeqcpp/transport.cpp index d53a2669..466b8c3d 100644 --- a/src/phreeqcpp/transport.cpp +++ b/src/phreeqcpp/transport.cpp @@ -896,30 +896,686 @@ int Phreeqc::transport(void) } } - if (multi_Dflag && moles_added[0].moles > 0) { - snprintf(token, sizeof(token), - "\nFor balancing negative concentrations in MCD, added in total " - "to the system:"); - count_warnings = pr.warnings - 1; - warning_msg(token); - for (i = 0; i < count_moles_added; i++) { - if (!moles_added[i].moles) - break; - snprintf(token, sizeof(token), "\t %.4e moles %s.", - (double)moles_added[i].moles, moles_added[i].name); - count_warnings = pr.warnings - 1; - warning_msg(token); - } - } - } catch (...) { - transport_cleanup(); - throw; - } - transport_cleanup(); - initial_total_time += rate_sim_time; - rate_sim_time = 0; - mass_water_switch = FALSE; - return (OK); + /* + * First equilibrate solutions + */ + dup_print("Equilibrating initial solutions", TRUE); + transport_step = 0; + for (i = 0; i <= count_cells + 1; i++) + { + if (!implicit && ((bcon_first == 2 && i == 0) || + (bcon_last == 2 && i == count_cells + 1))) + continue; + set_initial_moles(i); + cell_no = i; + set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); + if (use.Get_surface_ptr() != NULL && use.Get_surface_ptr()->Get_transport()) + transp_surf = TRUE; + if (transp_surf && !multi_Dflag) + { + error_string = sformatf( + "-multi_d must be defined for surface transport"); + error_msg(error_string, CONTINUE); + } + if (multi_Dflag == TRUE) + { + fill_spec(cell_no, 0); + } + print_punch(i, true); + + /* if (i > 0 && i <= count_cells)*/ + saver(); + } + /* + * Also stagnant cells + */ + for (n = 1; n <= stag_data.count_stag; n++) + { + for (i = 1; i <= count_cells; i++) + { + k = i + 1 + n * count_cells; + cell_no = k; + if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) + { + set_initial_moles(k); + set_and_run_wrapper(k, NOMIX, FALSE, k, 0.0); + if (multi_Dflag == TRUE) + { + fill_spec(cell_no, i); + } + print_punch(k, true); + saver(); + } + } + } + /* + * Initialize mixing factors, define kinetics times + * for multicomponent diffusion, limit mixing by diffc_max (usually from H+) + */ + if (multi_Dflag) + diffc_tr = diffc_max; + if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1)) + { + /* multi_D calc's are OK if all cells have the same amount of water */ + if (multi_Dflag == TRUE) + { + snprintf(token, sizeof(token), "multi_D calc's and stagnant: define MIXing factors explicitly, or \n\t give in -multi_D the Dw used for calculating the mobile-immobile exchange factor."); + warning_msg(token); + } + + Rxn_mix_map.clear(); + } + /* + * mix[] is extended in init_mix(), to accommodate column mix factors + */ + nmix = init_mix(); + heat_nmix = init_heat_mix(nmix); + if (nmix < 2) + stagkin_time = timest; + else + stagkin_time = timest / (double)nmix; + if (ishift != 0) + kin_time = timest / (1 + (double)nmix); + else + kin_time = stagkin_time; + kin_time_save = kin_time; + + /* Reaction defined for a shift... */ + if (!ishift) + { + if (nmix < 2) + step_fraction = 1.0; + else + step_fraction = 1.0 / nmix; + } + else + step_fraction = 1.0 / (1.0 + nmix); + /* + * Set boundary conditions, transport direction + */ + last_model.force_prep = true; + if ((ishift == 0) || (bcon_first == 1) || (bcon_last == 1)) + b_c = 1; + else + b_c = 0; + if (ishift >= 0) + { + last_c = count_cells; + first_c = 1; + } + else + { + last_c = 1; + first_c = count_cells; + } + /* + * Define stagnant/mobile mix structure, if not read explicitly. + * + * With count_stag = 1, mix factors are calculated from exchange factor alpha + * (= exch_f), mobile th_m and immobile th_im porosity. + * These variables are read under keyword TRANSPORT, after stagnant, in + * structure stag_data. + * MIX 'cell_no' in input file can be an alternative for the calculation here. + */ + if ((stag_data.exch_f > 0) && (stag_data.count_stag == 1)) + { + b = stag_data.th_m / (stag_data.th_m + stag_data.th_im); + f = exp(-stag_data.exch_f * stagkin_time / (b * stag_data.th_im)); + mix_f_imm = b - b * f; + mix_f_m = mix_f_imm * stag_data.th_im / stag_data.th_m; + for (j = 1; j <= count_cells; j++) + { + j_imm = j + (1 + count_cells); + if (Utilities::Rxn_find(Rxn_solution_map, j) == NULL) + error_msg + ("Could not find mobile cell solution in TRANSPORT.", + STOP); + if (Utilities::Rxn_find(Rxn_solution_map, j_imm) == NULL) + //error_msg + //("Could not find immobile cell solution in TRANSPORT.", + //STOP); + continue; + water_m = Utilities::Rxn_find(Rxn_solution_map, j)->Get_mass_water(); + water_imm = Utilities::Rxn_find(Rxn_solution_map, j_imm)->Get_mass_water(); + /* + * Define C_m = (1 - mix_f_m) * C_m0 + mix_f_m) * C_im0 + */ + { + cxxMix temp_mix; + temp_mix.Set_n_user(j); + temp_mix.Set_n_user_end(j); + temp_mix.Add(j, 1 - mix_f_m); + temp_mix.Add(j_imm, mix_f_m * water_m / water_imm); + Rxn_mix_map[j] = temp_mix; + } + /* + * Define C_im = mix_f_imm * C_m0 + (1 - mix_f_imm) * C_im0, or... + */ + { + cxxMix temp_mix; + temp_mix.Set_n_user(j_imm); + temp_mix.Set_n_user_end(j_imm); + temp_mix.Add(j_imm, 1 - mix_f_imm); + temp_mix.Add(j, mix_f_imm * water_imm / water_m); + Rxn_mix_map[j_imm] = temp_mix; + } + } + + if (heat_nmix > 0) + { + /* + * Assumption: D_e used for calculating exch_f in input file equals diffc + */ + f = stag_data.exch_f * (heat_diffc - diffc) / diffc / tempr; + f = exp(-f * stagkin_time / (b * stag_data.th_im)); + heat_mix_f_imm = b - b * f; + heat_mix_f_m = + heat_mix_f_imm * stag_data.th_im / stag_data.th_m; + } + } + /* + * Stop if error + */ + if (get_input_errors() > 0) + { + error_msg("Program terminating due to input errors.", STOP); + } + /* + * Now transport + */ + { + if (implicit) + snprintf(token, sizeof(token), "\nCalculating implicit transport: %d (mobile) cells, %d shifts, %d mixruns, max. mixf = %g.\n\n", + count_cells, count_shifts - transport_start + 1, nmix, max_mixf); + else + snprintf(token, sizeof(token), "\nCalculating transport: %d (mobile) cells, %d shifts, %d mixruns...\n\n", + count_cells, count_shifts - transport_start + 1, nmix); + screen_msg(token); + output_msg(token); + log_msg(token); + } + max_iter = 0; + for (transport_step = transport_start; transport_step <= count_shifts; + transport_step++) + { + /* + * Set initial moles of phases + */ + for (i = 0; i <= count_cells + 1; i++) + { + if (!dV_dcell && !implicit && (i == 0 || i == count_cells + 1)) + continue; + set_initial_moles(i); + } + /* + * Also stagnant cells + */ + for (n = 1; n <= stag_data.count_stag; n++) + { + for (i = 1; i <= count_cells; i++) + { + k = i + 1 + n * count_cells; + cell_no = k; + if (Utilities::Rxn_find(Rxn_solution_map, k) != 0) + set_initial_moles(k); + } + } + /* + * Start diffusing if boundary cond = 1, (fixed c, or closed) + */ + if (b_c == 1) + { + /* For half of mixing steps */ + for (j = 1; j <= floor((LDBLE)nmix / 2); j++) + { + rate_sim_time_start = ((double)transport_step - 1) * + timest + ((double)j - 1) * kin_time; + rate_sim_time = rate_sim_time_start + kin_time; + + mixrun = j; + if (multi_Dflag && j == floor((LDBLE)nmix / 2)) + { + //snprintf(token, sizeof(token), + // "Transport step %3d. Multicomponent diffusion run %3d.", + // transport_step, j); + //dup_print(token, FALSE); + } + else if (!multi_Dflag) + { + snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.", + transport_step, j); + dup_print(token, FALSE); + } + + if (heat_nmix > 0 && !implicit) + { + heat_mix(heat_nmix); + /* equilibrate again ... */ + for (i = 1; i <= count_cells; i++) + { + cell_no = i; + set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); + if (multi_Dflag) + fill_spec(i, i - 1); + saver(); + } + } + /* Go through cells */ + if (transp_surf) + { + if (disp_surf(stagkin_time) == ERROR) + error_msg("Error in surface transport, stopping.", + STOP); + } + if (implicit) + diffuse_implicit(stagkin_time, stag_data.count_stag); + else if (multi_Dflag) + multi_D(stagkin_time, 1, FALSE); + + for (i = 0; i <= count_cells + 1; i++) + { + if (!dV_dcell && (i == 0 || i == count_cells + 1) && !implicit) + { + if (j == nmix && stag_data.count_stag == 0 && + (cell_data[0].print || cell_data[0].punch || + cell_data[count_cells + 1].print || cell_data[count_cells + 1].punch)) + print_punch(i, false); + continue; + } + if (overall_iterations > max_iter) + max_iter = overall_iterations; + cell_no = i; + if (multi_Dflag) + snprintf(token, sizeof(token), + "Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, j, i, max_iter); + else + snprintf(token, sizeof(token), + "Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, j, i, max_iter); + status(0, token); + + if (i == 0 || i == count_cells + 1) + { + if (dV_dcell) + run_reactions(i, kin_time, MIX_BS, step_fraction); // nsaver = i + else + run_reactions(i, kin_time, NOMIX, step_fraction); // nsaver = i + } + else + { + run_reactions(i, kin_time, DISP, step_fraction); // n_saver = -2 + } + if (multi_Dflag) + fill_spec(i, 0); + + /* punch and output file */ + if (ishift == 0 && j == nmix && (stag_data.count_stag == 0 || (implicit && stag_data.count_stag == 1))) + print_punch(i, true); + if (i > 1) + Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1); + saver(); + } + + if (!dV_dcell) + Utilities::Rxn_copy(Rxn_solution_map, -2, count_cells); + /* Stagnant zone mixing after completion of each + diffusive/dispersive step ... */ + rate_sim_time_start = ((double)transport_step - 1) * + timest + ((double)j - 1) * stagkin_time; + rate_sim_time = rate_sim_time_start + stagkin_time; + + if (stag_data.count_stag > 0) + { + if (ishift == 0 && j == nmix) + punch_boolean = TRUE; + else + punch_boolean = FALSE; + for (i = 0; i <= count_cells + 1; i++) // allow for stagnant cell mixing with boundary cells + { + mix_stag(i, stagkin_time, punch_boolean, step_fraction); + } + } + if (ishift == 0 && j == nmix && stag_data.count_stag > 0) + { + for (n = 1; n <= stag_data.count_stag; n++) + { + for (i = 1; i <= count_cells; i++) + { + k = i + 1 + n * count_cells; + if (Utilities::Rxn_find(Rxn_solution_map, k) == NULL) + continue; + print_punch(k, false); + } + } + } + } + } + /* + * Advective transport + */ + if (ishift != 0) + { + snprintf(token, sizeof(token), "Transport step %3d.", transport_step); + dup_print(token, FALSE); + if (b_c == 1) + rate_sim_time_start = ((double)transport_step - 1) * + timest + ((double)j - 1) * kin_time; + else + rate_sim_time_start = ((double)transport_step - 1) * timest; + rate_sim_time = rate_sim_time_start + kin_time; + + /* halftime kinetics for resident water in first cell ... */ + if (Utilities::Rxn_find(Rxn_kinetics_map, first_c) != NULL && count_cells > 1) + { + cell_no = first_c; + kin_time = kin_time_save / 2; + run_reactions(first_c, kin_time, NOMIX, 0.0); + saver(); + kin_time = kin_time_save; + } + + /* for each cell in column */ + for (i = last_c; i != (first_c - ishift); i -= ishift) + Utilities::Rxn_copy(Rxn_solution_map, i - ishift, i); + + /* if boundary_solutions must be flushed by the flux from the column... + if (ishift == 1 && bcon_last == 3) + solution_duplicate (last_c, last_c + 1); + else if (ishift == -1 && bcon_first == 3) + solution_duplicate (last_c, last_c - 1); + */ + if (transp_surf) + { + for (i = last_c + ishift; i != (first_c - ishift); + i -= ishift) + { + if ((ishift == 1 && i == last_c + 1 && bcon_last != 3) || + (ishift == -1 && i == last_c - 1 && bcon_first != 3)) + continue; + cxxSurface * surface_ptr = Utilities::Rxn_find(Rxn_surface_map, i - ishift); + if (surface_ptr == NULL) + { + if ((Utilities::Rxn_find(Rxn_surface_map, i) != NULL) && + ((i == 0 && bcon_first == 3) + || (i == count_cells + 1 && bcon_last == 3))) + { + Rxn_surface_map.erase(i); + } + continue; + } + if (surface_ptr->Get_transport()) + { + cxxSurface * surface_ptr1 = Utilities::Rxn_find(Rxn_surface_map, i); + if (surface_ptr1 == NULL) + { + cxxSurface surf; + surf.Set_n_user(i); + surf.Set_n_user_end(i); + Rxn_surface_map[i] = surf; + } + if (i == first_c) + { + Rxn_surface_map[i] = mobile_surface_copy(surface_ptr, i, false); + } + else + { + Rxn_surface_map[i] = mobile_surface_copy(surface_ptr, i, true); + } + } + } + } + + /* + * thermal diffusion when nmix = 0... + */ + if (nmix == 0 && heat_nmix > 0 && !implicit) + { + heat_mix(heat_nmix); + /* equilibrate again ... */ + for (i = 1; i <= count_cells; i++) + { + cell_no = i; + set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); + if (multi_Dflag) + fill_spec(i, i - 1); + saver(); + } + } + + for (i = 1; i <= count_cells; i++) + { + if (i == first_c && count_cells > 1) + kin_time /= 2; + cell_no = i; + if (multi_Dflag) + snprintf(token, sizeof(token), + "Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, 0, i, max_iter); + else + snprintf(token, sizeof(token), + "Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, 0, i, max_iter); + status(0, token); + run_reactions(i, kin_time, NOMIX, step_fraction); + if (multi_Dflag == TRUE) + fill_spec(i, i - 1); + if (overall_iterations > max_iter) + max_iter = overall_iterations; + if (nmix == 0 && stag_data.count_stag == 0) + print_punch(i, true); + if (i == first_c && count_cells > 1) + kin_time = kin_time_save; + saver(); + + /* If nmix is zero, stagnant zone mixing after advective step ... */ + if ((nmix == 0) && (stag_data.count_stag > 0)) + { + mix_stag(i, stagkin_time, TRUE, step_fraction); + } + } + if (nmix == 0 && stag_data.count_stag > 0) + { + for (n = 1; n <= stag_data.count_stag; n++) + { + for (i = 1; i <= count_cells; i++) + { + k = i + 1 + n * count_cells; + if (Utilities::Rxn_find(Rxn_solution_map, k) == NULL) + continue; + print_punch(k, false); + } + } + } + } + /* + * Further dispersive and diffusive transport + */ + if (b_c != 1) + j = 1; + for (; j <= nmix; j++) // loop on j + { + mixrun = j; + if (multi_Dflag && j == nmix && (transport_step % print_modulus == 0)) + { + snprintf(token, sizeof(token), + "Transport step %3d. Multicomponent diffusion run %3d.", + transport_step, j); + dup_print(token, FALSE); + } + else if (!multi_Dflag) + { + snprintf(token, sizeof(token), "Transport step %3d. Mixrun %3d.", + transport_step, j); + dup_print(token, FALSE); + } + rate_sim_time_start = ((double)transport_step - 1) * + timest + ((double)j - 1) * kin_time; + if (ishift != 0) + rate_sim_time_start += kin_time; + rate_sim_time = rate_sim_time_start + kin_time; + + if (heat_nmix > 0 && !implicit) + { + heat_mix(heat_nmix); + /* equilibrate again ... */ + for (i = 1; i <= count_cells; i++) + { + cell_no = i; + set_and_run_wrapper(i, NOMIX, FALSE, i, 0.0); + if (multi_Dflag) + fill_spec(i, i - 1); + saver(); + } + } + if (transp_surf) + { + if (disp_surf(stagkin_time) == ERROR) + error_msg("Error in surface transport, stopping.", STOP); + } + if (implicit) + diffuse_implicit(stagkin_time, stag_data.count_stag); + else if (multi_Dflag) + multi_D(stagkin_time, 1, FALSE); + + /* for each cell in column */ + for (i = 0; i <= count_cells + 1; i++) + { + if (!dV_dcell && (i == 0 || i == count_cells + 1) && !implicit) + { + if (j == nmix && stag_data.count_stag == 0 && + (cell_data[0].print || cell_data[0].punch || + cell_data[count_cells + 1].print || cell_data[count_cells + 1].punch)) + print_punch(i, false); + continue; + } + if (overall_iterations > max_iter) + max_iter = overall_iterations; + cell_no = i; + if (multi_Dflag) + snprintf(token, sizeof(token), + "Transport step %3d. MCDrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, j, i, max_iter); + else + snprintf(token, sizeof(token), + "Transport step %3d. Mixrun %3d. Cell %3d. (Max. iter %3d)", + transport_step, j, i, max_iter); + status(0, token); + + if (i == 0 || i == count_cells + 1) + { + if (dV_dcell) + run_reactions(i, kin_time, MIX_BS, step_fraction); // nsaver = i + else + run_reactions(i, kin_time, NOMIX, step_fraction); // nsaver = i + } + else + { + run_reactions(i, kin_time, DISP, step_fraction); + } + if (multi_Dflag == TRUE) + fill_spec(i, 0); + if (j == nmix && (stag_data.count_stag == 0 || (implicit && stag_data.count_stag == 1))) + print_punch(i, true); + if (i > 1) + Utilities::Rxn_copy(Rxn_solution_map, -2, i - 1); + saver(); + } + if (!dV_dcell) + Utilities::Rxn_copy(Rxn_solution_map, -2, count_cells); + /* Stagnant zone mixing after completion of each diffusive/dispersive step ... */ + rate_sim_time_start = ((double)transport_step - 1) * + timest + ((double)j - 1) * stagkin_time; + rate_sim_time = rate_sim_time_start + stagkin_time; + + if (stag_data.count_stag > 0) + { + if (j == nmix) + punch_boolean = TRUE; + else + punch_boolean = FALSE; + for (i = 0; i <= count_cells + 1; i++) // allow for stagnant cell mixing with boundary cells + { + mix_stag(i, stagkin_time, punch_boolean, step_fraction); + } + } + if (j == nmix && ((stag_data.count_stag > 0/* && !implicit) || (implicit && stag_data.count_stag == 1*/))) + { + for (n = 1; n <= stag_data.count_stag; n++) + { + for (i = 1; i <= count_cells; i++) + { + k = i + 1 + n * count_cells; + if (Utilities::Rxn_find(Rxn_solution_map, k) == NULL) + continue; + cell_no = k; + print_punch(k, false); + } + } + } + } + if (dump_modulus != 0 && (transport_step % dump_modulus) == 0) + dump(); + } + screen_msg("\n"); + + if (implicit && neg_moles.size()) + { + std::map > ::iterator it1; + std::map ::iterator it2; + for (i = 0; i <= all_cells; i++) + { + if ((it1 = neg_moles.find(i)) != neg_moles.end() && (els = it1->second).size()) + { + for (it2 = els.begin(); it2 != els.end(); it2++) + { + for (int i1 = 0; i1 < count_moles_added; i1++) + { + if (moles_added[i1].name && !strcmp(moles_added[i1].name, it2->first.c_str())) + { + moles_added[i1].moles -= it2->second; + break; + } + else if (!moles_added[i1].moles) + { + moles_added[i1].name = string_duplicate(it2->first.c_str()); + moles_added[i1].moles -= it2->second; + break; + } + } + } + } + } + } + + if (multi_Dflag && moles_added[0].moles > 0) + { + snprintf(token, sizeof(token), + "\nFor balancing negative concentrations in MCD, added in total to the system:"); + count_warnings = pr.warnings - 1; + warning_msg(token); + for (i = 0; i < count_moles_added; i++) + { + if (!moles_added[i].moles) + break; + snprintf(token, sizeof(token), + "\t %.4e moles %s.", + (double)moles_added[i].moles, moles_added[i].name); + count_warnings = pr.warnings - 1; + warning_msg(token); + } + } + } + catch (...) + { + transport_cleanup(); + throw; + } + transport_cleanup(); + initial_total_time += rate_sim_time; + rate_sim_time = 0; + mass_water_switch = FALSE; + return (OK); } /* ---------------------------------------------------------------------- */ void Phreeqc::transport_cleanup(void) diff --git a/test_ieee/cdmusic_hiemstra.dat b/test_ieee/cdmusic_hiemstra.dat index 49419f8a..0f71dcb9 100644 --- a/test_ieee/cdmusic_hiemstra.dat +++ b/test_ieee/cdmusic_hiemstra.dat @@ -347,7 +347,7 @@ SURFACE_SPECIES Fhy_triOH0.5 = Fhy_triO-0.5 + 0.5H+ -cd_music -0.5 0 0 0 0 - log_k 10 # make neglible + log_k 10 # make negligible Fhy_triO-0.5 + H+ = Fhy_triOH+0.5 -cd_music 1 0 0 0 0 @@ -427,7 +427,7 @@ SURFACE_SPECIES Fhy_unicOH1.5 = Fhy_unicOH-0.5 + 0.5H+ -cd_music -0.5 0 0 0 0 - log_k 10 # make neglible + log_k 10 # make negligible Fhy_unicOH-0.5 + H+ = Fhy_unicOH2+0.5 -cd_music 1 0 0 0 0 diff --git a/unit/TestIPhreeqc.cpp b/unit/TestIPhreeqc.cpp index b0321a4f..a73f9aed 100644 --- a/unit/TestIPhreeqc.cpp +++ b/unit/TestIPhreeqc.cpp @@ -3592,7 +3592,7 @@ void TestIPhreeqc::TestCErrorReporter(void) void TestIPhreeqc::TestDelete(void) { const char input[] = - "SOLUTION 1 # definition of intial condition 1\n" + "SOLUTION 1 # definition of initial condition 1\n" "COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n" "END\n" "DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n" diff --git a/unit/TestIPhreeqcLib.cpp b/unit/TestIPhreeqcLib.cpp index 9648b406..04dce512 100644 --- a/unit/TestIPhreeqcLib.cpp +++ b/unit/TestIPhreeqcLib.cpp @@ -3971,7 +3971,7 @@ void TestIPhreeqcLib::TestIEEE(void) void TestIPhreeqcLib::TestDelete(void) { const char input[] = - "SOLUTION 1 # definition of intial condition 1\n" + "SOLUTION 1 # definition of initial condition 1\n" "COPY cell 1 7405 # copy cell 1 to placeholder cell with index larger than the number of cells in the model domain\n" "END\n" "DELETE # delete initial condition 1 to allow for a redefinition of all reactions\n"