Squashed 'database/' changes from 488636ae..20e6e440

20e6e440 still produces different residuals 6ea9caf0 Tony H2S. Amm.dat, phreeqc.dat, pitzer.dat, utf8, updated test cases c1c97a85 before H2S a7be9fcf Updated Amm.dat, phreeqc.dat, pitzer.dat for H2S(g) b40b25fd Another SIT database fce334ff use cmake for valgrind tests 90f9cb53 checking in test cases using latest revisions. degree sign in pitzer.dat d45a37e0 database UTF-8 3aa7a146 Tony database update, kinetic_rates example f385cf57 Tony's updates March 10, 2021 88afb660 Tony's changes March 10, 2021. 4396def4 add databases e4e5449a [wphast] updated date 4c209593 [phreeqc3] updated image location beaab1d6 more characters 6b8138c2 fixed degree sign 759cac1f fixed some sit.dat characters 3f258562 updated databases 8be6ec5f update to charlton master 2560903d [phreeqci] Testing subtree merges 1d71804f Merge commit 'a400365a5e06a9cd2ac0aa6e2c51fa4797c631f8' a400365a [phreeqc3] Testing subtree merges 4296b155 Merge commit '0e8069e37275f23d47e04bd6b7873ec56dfdf088' 0e8069e3 Fixed bug with more porosities than cells in TRANSPORT. Added silica sorption to databases. Revised CalPortDiff fa7cbaf5 Added .gitlab-ci.yml 6a8d5088 Added .gitlab-ci.yml cfc208b0 updated installer 164b85d3 Fixed some bugs with iso.dat inverse modeling, added test case. Still does not generate [13C](4) and [13C](-4) from SOLUTION 06e25ec8 Correction to core10.dat from Neveu git-subtree-dir: database git-subtree-split: 20e6e440f056358f9887ada878a76d8e3d4ecc64
2025-12-16 08:38:23 +01:00 · 2021-10-30 22:54:23 +00:00 · 2021-10-30 22:54:23 +00:00 · 39086e3af2
commit 39086e3af2
parent 488636aea2
31 changed files with 212937 additions and 6978 deletions
--- a/.gitlab-ci.yml
+++ b/.gitlab-ci.yml
@ -0,0 +1,55 @@
+#
+# https://code.chs.usgs.gov/coupled/subtrees/phreeqc3-database
+# SRC 2020-12-02T18:39:55-07:00
+#
+image: ${CI_REGISTRY}/coupled/containers/buildpack-deps:bionic-scm
+
+stages:
+  - trigger
+
+before_script:
+  - eval $(ssh-agent -s)
+  - echo "${SSH_PRIVATE_KEY_ENC}" | base64 --decode | tr -d '\r' | ssh-add -
+  - mkdir -p ~/.ssh
+  - chmod 700 ~/.ssh
+  - ssh-keyscan ${CI_SERVER_HOST} >> ~/.ssh/known_hosts
+  - chmod 644 ~/.ssh/known_hosts
+  - git config --global user.email "darth@empire.com"
+  - git config --global user.name "Darth Vader"
+ 
+trigger-downstream:
+  stage: trigger
+  ##
+  ## Only run if on the master branch and the variable GROUP is set
+  ##
+  ## change this to
+  ## only:
+  ##  - master@$GROUP/subtrees/phreeqc3-database
+  ## and set GROUP to coupled before merge
+  only:
+    refs:
+      - master
+    variables:
+      - $GROUP
+
+  ## Downstream Projects
+  ## triggers and ids are stored at the group level
+  ## iphreeqc    https://code.chs.usgs.gov/coupled/iphreeqc
+  ## iphreeqccom https://code.chs.usgs.gov/coupled/iphreeqccom
+  ## phreeqcrm   https://code.chs.usgs.gov/coupled/phreeqcrm
+  ## phreeqc3    https://code.chs.usgs.gov/coupled/phreeqc3
+  ## wphast      https://code.chs.usgs.gov/coupled/wphast
+  script:
+    - echo triggering iphreeqc
+    - curl -X POST -F token=${IPHREEQC_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQC_ID}/trigger/pipeline
+    - echo triggering iphreeqccom
+    - curl -X POST -F token=${IPHREEQCCOM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${IPHREEQCCOM_ID}/trigger/pipeline
+    - echo triggering phreeqcrm
+    - curl -X POST -F token=${PHREEQCRM_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQCRM_ID}/trigger/pipeline
+    - echo triggering phreeqc3
+    - curl -X POST -F token=${PHREEQC3_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${PHREEQC3_ID}/trigger/pipeline
+    - echo triggering wphast
+    - curl -X POST -F token=${WPHAST_TRIGGER} -F ref=master https://code.chs.usgs.gov/api/v4/projects/${WPHAST_ID}/trigger/pipeline
+
+  ## Upstream Projects
+  ## none
--- a/Amm.dat
+++ b/Amm.dat
@ -68,6 +68,7 @@ H+ = H+
 # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
 e- = e-
 H2O = H2O
+# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Ca+2 = Ca+2
 	-gamma	5.0	0.1650
 	-dw	0.793e-9  97  3.4  24.6
@ -180,7 +181,7 @@ Ntg = Ntg # N2
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
-	-Vm  7.81  2.96  -0.46 # supcrt
+        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
@ -241,13 +242,20 @@ HS- + H+ = H2S
 	-delta_h -5.30	kcal
 	-analytical  -11.17  0.02386  3279.0
 	-dw	 2.1e-9
-	-Vm  7.81  2.96  -0.46 # supcrt
+        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+2H2S = (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
 H2Sg = HSg- + H+
 	-log_k	-6.994
 	-delta_h 5.30	kcal
-	-analytical  11.17  -0.02386  -3279.0
+	-analytical_expression  11.17  -0.02386  -3279.0
+	-gamma 3.5	0
 	-dw	 1.73e-9
 	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+2H2Sg = (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
 NO3- + 2 H+ + 2 e- = NO2- + H2O
 	-log_k	28.570
 	-delta_h -43.760 kcal
@ -579,6 +587,7 @@ Al+3 + 4 H2O = Al(OH)4- + 4 H+
 	-delta_h 42.30	kcal
 	-analytic	51.578	0.0	-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
@ -896,7 +905,7 @@ Calcite
 	CaCO3 = CO3-2 + Ca+2
 	-log_k	-8.48
 	-delta_h -2.297 kcal
-	-analytic	-171.9065	-0.077993	2839.319	71.595
+	-analytic 17.118  -0.046528  -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
@ -908,6 +917,7 @@ 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
@ -1109,6 +1119,7 @@ Sylvite
 	-delta_h  8.5
 	# -analytic     3.984     0.0	 -919.55
 	Vm 37.5
+# Gases...
 CO2(g)
 	CO2 = CO2
 	-log_k	-1.468
@ -1124,8 +1135,6 @@ H2O(g)
 	-P_c  217.60
 	-Omega 0.344
 	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
-
-# Gases from LLNL...
 O2(g)
 	O2 = O2
 	-log_k   -2.8983
@ -1144,13 +1153,14 @@ N2(g)
 	-T_c  126.2; -P_c   33.50; -Omega 0.039
 H2S(g)
 	H2S  =  H+ + HS-
-	-log_k	   -7.9759
-	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
+	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  88.20; -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
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 Amm(g)
 	Amm = Amm
@ -1173,11 +1183,13 @@ Ntg(g)
 Mtg(g)
 	Mtg = Mtg
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 H2Sg(g)
 	H2Sg  =  H+ + HSg-
-	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
+	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  88.20 ; -Omega 0.1
 Melanterite
 	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
@ -1469,6 +1481,12 @@ SURFACE_SPECIES

 	Hfo_wOH + CO3-2 + 2H+= 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 + 2H+ + H2O ; log_K -11.69

 RATES

@ -1773,7 +1791,12 @@ Pyrolusite
 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).
@ -1804,17 +1827,16 @@ END
 #   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:
+#   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.
 #
-# 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. 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.
 #
 # =============================================================================================
 # It remains the responsibility of the user to check the calculated results, for example with
 #   measured solubilities as a function of (P, T).
-
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@ -1,4 +1,7 @@
-SET(phreeqc_DATABASE
+# set standard directory locations
+include(GNUInstallDirs)
+
+set(phreeqc_DATABASE
  Amm.dat
  core10.dat
  ColdChem.dat
@ -14,9 +17,13 @@ Tipping_Hurley.dat
  wateq4f.dat
  )

-IF(WIN32)
-  install (FILES ${phreeqc_DATABASE} DESTINATION database)
-ELSE()
-  install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database)
-ENDIF()
+# for mytest tests
+foreach(db ${phreeqc_DATABASE})
+  configure_file(${db} ${db} COPYONLY)
+endforeach()

+if (WIN32)
+  install (FILES ${phreeqc_DATABASE} DESTINATION database)
+else()
+  install (FILES ${phreeqc_DATABASE} DESTINATION ${CMAKE_INSTALL_DOCDIR}/database)
+endif()
--- a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
+++ b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat
--- a/OtherDatabases/CEMDATA18.dat
+++ b/OtherDatabases/CEMDATA18.dat
--- a/OtherDatabases/CEMDATAURL.txt
+++ b/OtherDatabases/CEMDATAURL.txt
@ -0,0 +1 @@
+https://www.empa.ch/web/s308/thermodynamic-data
--- a/OtherDatabases/Concrete_PHR.dat
+++ b/OtherDatabases/Concrete_PHR.dat
@ -0,0 +1,158 @@
+# Concrete minerals
+# Read this file in your input file with 
+#        INCLUDE$ c:\phreeqc\database\concrete_phr.dat
+
+PRINT; -reset false
+
+# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
+# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
+# #
+# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
+# SURFACE_MASTER_SPECIES
+# Sura Sura+
+# SURFACE_SPECIES
+# Sura+ = Sura+
+# SOLUTION 1
+# pH 7 charge
+# REACTION 1
+# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
+# SAVE solution 2
+# END
+
+# RATES
+# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
+# 10 tot_ss = 2 * equi("AFmsura")
+# 20 SAVE (m - tot_ss) * time
+# -end
+
+# USE solution 2
+# EQUILIBRIUM_PHASES 2
+# AFmsura 0 0
+# KINETICS 2
+# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
+# SURFACE 2
+# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
+# END
+
+PHASES
+Portlandite # Reardon, 1990
+  Ca(OH)2 = Ca+2 + 2 OH-
+  -log_k -5.19; -Vm 33.1
+
+Gibbsite
+  Al(OH)3 + OH- = Al(OH)4-
+  -log_k  -1.123;  -Vm  32.2
+  -analyt  -7.234  1.068e-2  0  1.1829 # data from Wesolowski, 1992, GCA 56, 1065
+
+# AFm with a single exchange site...
+OH-AFm # Appelo, 2021
+  Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
+  -log_k  -12.84; -Vm  185
+OH-AFmsura
+  Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
+  -log_k  -12.74; -Vm  185
+
+Cl-AFm # Friedel's salt.  Appelo, 2021
+  Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
+  -log_k  -13.68; -Vm  136
+Cl-AFmsura
+  Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
+  -log_k  -13.59; -Vm  136
+
+# AFm with a double exchange site...
+SO4-AFm # Monosulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  -log_k  -29.15; -Vm  309
+SO4-AFmsura
+  Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95   SO4-2 + 4 OH- + 6 H2O
+  -log_k  -28.88; -Vm  309
+
+SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
+  -log_k  -27.24; -Vm  340
+SO4-OH-AFmsura
+  Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
+  -log_k  -26.94; -Vm  340
+
+CO3-AFm # Monocarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.32; -Vm  261
+CO3-AFmsura
+  Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95  CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.05; -Vm  261
+
+CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
+  -log_k  -29.06; -Vm  284
+CO3-OH-AFmsura
+  Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
+  -log_k  -28.84; -Vm  284
+
+SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
+  Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
+  -log_k  -28.52; -Vm  290
+SO4-Cl-AFmsura
+  Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
+  -log_k  -28.41; -Vm  290
+
+SO4-AFem # Lothenbach 2019
+  Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  -log_k  -31.57;  -Vm  321
+CO3-AFem # Lothenbach 2019
+  Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
+  -log_k  -34.59;  -Vm  292
+CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
+  Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
+  -log_k  -30.83;  -Vm  273
+
+Ettringite # Matschei, 2007, fig. 27
+  Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
+  -log_k  -44.8; -Vm  707
+  -analyt  334.09  0  -26251  -117.57  # 5 - 75 C
+
+CO3-ettringite # Matschei, 2007, tbl 13
+  Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
+  -log_k  -46.50; -Vm  652
+
+C2AH8 # Matschei, fig. 19
+  Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
+  -log_k  -13.55; -Vm  184 
+  -analyt  -225.37  -0.12380  0  100.522 # 1 - 50 °C
+
+CAH10  # Matschei, fig. 19
+  CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
+  -log_k  -7.60; -Vm  194
+  -delta_h  43.2 # 1 - 20 ºC
+
+Hydrogarnet_Al # Matschei, 2007, Table 5
+  (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
+  -log_k -20.84; -Vm 150
+ # -analyt  -20.64  -0.002  0  0.16 # 5 - 105 °C
+ # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
+
+Hydrogarnet_Fe # Lothenbach 2019
+  (CaO)3Fe2O3(H2O)6 = 3 Ca+2 + 2 Fe(OH)4- + 4 OH-
+  -log_k -26.3;  -Vm  155
+
+Hydrogarnet_Si # Matschei, 2007, Table 6
+  Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
+  -log_k  -33.69; -Vm 143
+  -analyt  -476.84  -0.2598  0  210.38 # 5 - 85 °C
+
+Jennite # CSH2.1. Lothenbach 2019
+  Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
+  -log_k  -13.12; -Vm  78.4
+
+Tobermorite-I # Lothenbach 2019
+  CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
+  -log_k -6.80; -Vm  70.4
+
+Tobermorite-II # Lothenbach 2019
+  Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
+  -log_k -7.99; -Vm  58.7
+
+PRINT; -reset true
+# Refs
+# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270.
+# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
+# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. 
--- a/OtherDatabases/Concrete_PZ.dat
+++ b/OtherDatabases/Concrete_PZ.dat
@ -0,0 +1,195 @@
+# Concrete minerals for use with 
+# DATABASE c:\phreeqc\database\pitzer.dat
+# Read this file in your input file with 
+#        INCLUDE$ c:\phreeqc\database\concrete_pz.dat
+
+PRINT; -reset false
+
+SOLUTION_MASTER_SPECIES
+Al		Al(OH)4-	0	Al	26.9815
+H(0)		H2	0	H
+O(0)		O2	0	O
+SOLUTION_SPECIES
+Al(OH)4- = Al(OH)4-; -dw 1.04e-9 # dw from Mackin & Aller, 1983, GCA 47, 959
+2 H2O = O2 + 4 H+ + 4 e-; log_k  -86.08; delta_h  134.79 kcal; -dw  2.35e-9
+2 H+ + 2 e- = H2; log_k  -3.15;  delta_h  -1.759 kcal; -dw  5.13e-9
+
+PITZER # Using data from Weskolowski, 1992, GCA
+#Park & Englezos 99 The model Pitzer coeff's are different from pitzer.dat, data are everywhere below the calc'd osmotic from Weskolowski.
+-B0
+  Al(OH)4-  K+   -0.0669  0 0  8.24e-3
+  Al(OH)4-  Na+  -0.0289  0 0  1.18e-3
+-B1
+  Al(OH)4-  K+    0.668  0 0 -1.93e-2
+  Al(OH)4-  Na+   0.461  0 0 -2.33e-3
+-C0
+  Al(OH)4-  K+    0.0499  0 0  -3.63e-3
+  Al(OH)4-  Na+   0.0073  0 0  -1.56e-4
+-THETA
+  Al(OH)4-   Cl- -0.0233  0 0  -8.11e-4
+  Al(OH)4-   OH-  0.0718  0 0  -7.29e-4
+   # Al(OH)4-   SO4-2    -0.012
+-PSI
+  Al(OH)4-   Cl-   K+    0.0009  0 0   9.94e-4
+  Al(OH)4-   Cl-   Na+   0.0048  0 0   1.32e-4
+  Al(OH)4-   OH-   Na+  -0.0048  0 0   1.00e-4
+  Al(OH)4-   OH-   K+    0  0 0  0
+  Al(OH)4-   K+    Na+   0  0 0  0
+END
+
+# # AFm (short for monosulfoaluminate) is an anion-exchanger, with the general formula Ca4Al2(Y-2)(OH)12:6H2O.
+# # Listed are the solubilities of end-members in the neutral form as Y-AFm, and with 5% surface charge as Y-AFmsura.
+# #
+# # Example of the combination of the charged AFmsura and charge-balancing EDL calculations:
+# SURFACE_MASTER_SPECIES
+# Sura Sura+
+# SURFACE_SPECIES
+# Sura+ = Sura+
+# SOLUTION 1
+# pH 7 charge
+# REACTION 1
+# Ca3O3Al2O3 1 gypsum 1; 0.113 # MW gfw("Ca3O3Al2O3CaSO4(H2O)2") = 442.4. 0.113 for w/s = 20
+# SAVE solution 2
+# END
+
+# RATES
+# Sum_all_AFmsura # Sums up with the single charge formula, Ca2Al...
+# 10 tot_ss = 2 * equi("AFmsura")
+# 20 SAVE (m - tot_ss) * time
+# -end
+
+# USE solution 2
+# EQUILIBRIUM_PHASES 2
+# AFmsura 0 0
+# KINETICS 2
+# Sum_all_AFmsura; -formula H2O 0; -m0 0; -time_step 30
+# SURFACE 2
+# Sura Sum_all_AFmsura kin 0.05 8.6e3; -donnan debye 2 ; -equil 1
+# END
+
+PHASES
+O2(g)
+  O2 = O2; -log_k  -2.8983
+  -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5
+H2(g)
+ H2 = H2; -log_k  -3.1050
+ -analytic   -9.3114    4.6473e-3   -49.335    1.4341    1.2815e5
+
+Portlandite # Reardon, 1990
+  Ca(OH)2 = Ca+2 + 2 OH-
+  -log_k -5.19; -Vm 33.1
+
+Gibbsite
+  Al(OH)3 + OH- = Al(OH)4-
+  -log_k  -1.123;  -Vm  32.2
+  -analyt  -7.234  1.068e-2  0  1.1829 # data from Wesolowski, 1992, GCA 56, 1065
+
+# AFm with a single exchange site...
+OH-AFm # Appelo, 2021
+  Ca2AlOH(OH)6:6H2O = 2 Ca+2 + Al(OH)4- + 3 OH- + 6 H2O
+  -log_k  -12.84; -Vm  185
+OH-AFmsura
+  Ca2Al(OH)0.95(OH)6:6H2O+0.05 = 2 Ca+2 + Al(OH)4- + OH- + 1.95 OH- + 6 H2O
+  -log_k  -12.74; -Vm  185
+
+Cl-AFm # Friedel's salt.  Appelo, 2021
+  Ca2AlCl(OH)6:2H2O = 2 Ca+2 + Al(OH)4- + Cl- + 2 OH- + 2 H2O
+  -log_k  -13.68; -Vm  136
+Cl-AFmsura
+  Ca2AlCl0.95(OH)6:2H2O+0.05 = 2 Ca+2 + Al(OH)4- + 0.95 Cl- + 2 OH- + 2 H2O
+  -log_k  -13.59; -Vm  136
+
+# AFm with a double exchange site...
+SO4-AFm # Monosulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Al(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  -log_k  -29.15; -Vm  309
+SO4-AFmsura
+  Ca4Al2(SO4)0.95(OH)12:6H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95   SO4-2 + 4 OH- + 6 H2O
+  -log_k  -28.88; -Vm  309
+
+SO4-OH-AFm # Hemisulfoaluminate. Appelo, 2021
+  Ca4Al2(SO4)0.5(OH)(OH)12:9H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + 5 OH- + 9 H2O
+  -log_k  -27.24; -Vm  340
+SO4-OH-AFmsura
+  Ca4Al2(SO4)0.475(OH)0.95(OH)12:9H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 4.95 OH- + 9 H2O
+  -log_k  -26.94; -Vm  340
+
+CO3-AFm # Monocarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.32; -Vm  261
+CO3-AFmsura
+  Ca4Al2(CO3)0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.95  CO3-2 + 4 OH- + 5 H2O
+  -log_k  -31.05; -Vm  261
+
+CO3-OH-AFm # Hemicarboaluminate. Appelo, 2021
+  Ca4Al2(CO3)0.5(OH)(OH)12:5.5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 CO3-2 + 5 OH- + 5.5 H2O
+  -log_k  -29.06; -Vm  284
+CO3-OH-AFmsura
+  Ca4Al2(CO3)0.475(OH)0.95(OH)12:5.5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 CO3-2 + 4.95 OH- + 5.5 H2O
+  -log_k  -28.84; -Vm  284
+
+SO4-Cl-AFm # Kuzel's salt. Appelo, 2021
+  Ca4Al2(SO4)0.5Cl(OH)12:5H2O = 4 Ca+2 + 2 Al(OH)4- + 0.5 SO4-2 + Cl- + 4 OH- + 5 H2O
+  -log_k  -28.52; -Vm  290
+SO4-Cl-AFmsura
+  Ca4Al2(SO4)0.475Cl0.95(OH)12:5H2O+0.1 = 4 Ca+2 + 2 Al(OH)4- + 0.475 SO4-2 + 0.95 Cl- + 4 OH- + 5 H2O
+  -log_k  -28.41; -Vm  290
+
+# No Fe(OH)4- in Pitzer...
+# SO4-AFem # Lothenbach 2019
+  # Ca4Fe2(SO4)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + SO4-2 + 4 OH- + 6 H2O
+  # -log_k  -31.57;  -Vm  321
+# CO3-AFem # Lothenbach 2019
+  # Ca4Fe2(CO3)(OH)12:6H2O = 4 Ca+2 + 2 Fe(OH)4- + CO3-2 + 4 OH- + 6 H2O
+  # -log_k  -34.59;  -Vm  292
+# CO3-OH-AFem # Lothenbach 2019. ?? 3.5 H2O??
+  # Ca4Fe2(CO3)0.5(OH)(OH)12:3.5H2O = 4 Ca+2 + 2 Fe(OH)4- + 0.5 CO3-2 + 5 OH- + 3.5 H2O
+  # -log_k  -30.83;  -Vm  273
+
+Ettringite # Matschei, 2007, fig. 27
+  Ca6Al2(SO4)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 SO4-2 + 4 OH- + 26 H2O
+  -log_k  -44.8; -Vm  707
+  -analyt  334.09  0  -26251  -117.57  # 5 - 75 C
+
+CO3-ettringite # Matschei, 2007, tbl 13
+  Ca6Al2(CO3)3(OH)12:26H2O = 6 Ca+2 + 2 Al(OH)4- + 3 CO3-2 + 4 OH- + 26 H2O;
+  -log_k  -46.50; -Vm  652
+
+C2AH8 # Matschei, fig. 19
+  Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
+  -log_k  -13.55; -Vm  184 
+  -analyt  -225.37  -0.12380  0  100.522 # 1 - 50 °C
+
+CAH10  # Matschei, fig. 19
+  CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
+  -log_k  -7.60; -Vm  194
+  -delta_h  43.2 # 1 - 20 ºC
+
+Hydrogarnet_Al # Matschei, 2007, Table 5
+  (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
+  -log_k -20.84; -Vm 150
+ # -analyt  -20.64  -0.002  0  0.16 # 5 - 105 ºC
+ # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
+
+Hydrogarnet_Si # Matschei, 2007, Table 6
+  Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
+  -log_k  -33.69; -Vm 143
+  -analyt  -476.84  -0.2598  0  210.38 # 5 - 85 ºC
+
+Jennite # CSH2.1. Lothenbach 2019
+  Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
+  -log_k  -13.12; -Vm  78.4
+
+Tobermorite-I # Lothenbach 2019
+  CaSi1.2O3.4:1.6H2O + 0.6 H2O = Ca+2 + 0.8 OH- + 1.2 H3SiO4-
+  -log_k -6.80; -Vm  70.4
+
+Tobermorite-II # Lothenbach 2019
+  Ca0.833SiO2.833:1.333H2O + 0.5 H2O = 0.833Ca+2 + 0.666 OH- + H3SiO4-
+  -log_k -7.99; -Vm  58.7
+
+PRINT; -reset true
+# Refs
+# Appelo 2021, Cem. Concr. Res. 140, https://doi.org/10.1016/j.cemconres.2020.106270
+# Lothenbach, B. et al. 2019, Cem. Concr. Res. 115, 472-506.
+# Matschei, T. et al., 2007, Cem. Concr. Res. 37, 1379-1410. 
--- a/OtherDatabases/IU-bl-2kb.dat
+++ b/OtherDatabases/IU-bl-2kb.dat
--- a/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat
+++ b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat
--- a/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
+++ b/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat
--- a/OtherDatabases/THEREDA_2020_PHRQ.dat
+++ b/OtherDatabases/THEREDA_2020_PHRQ.dat
--- a/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
+++ b/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
--- a/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
+++ b/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
--- a/OtherDatabases/ThermoddemV1.10_15Dec2020.dat
+++ b/OtherDatabases/ThermoddemV1.10_15Dec2020.dat
--- a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
+++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat
--- a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat
+++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat
--- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat
+++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat
--- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat
+++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat
--- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat
+++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat
--- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
+++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat
--- a/OtherDatabases/thermochemie/sit.dat
+++ b/OtherDatabases/thermochemie/sit.dat
--- a/SIT/ThermoChimie7d_sit_JUNE_2011.dat
+++ b/SIT/ThermoChimie7d_sit_JUNE_2011.dat
@ -40,7 +40,7 @@
 # Wanner, H. (2001) Chemical Thermodynamics 4. Chemical
 # thermodynamics of neptunium and plutonium. NEA OECD, Elsevier;
 # 
-# Guillaumont, R., Fanghänel, J., Neck, V., Fuger, J., Palmer, D.A.,
+# Guillaumont, R., Fanghänel, J., Neck, V., Fuger, J., Palmer, D.A.,
 # Grenthe, I., Rand, M.H. (2003) Chemical Thermodynamics 5. Update on
 # the Chemical Thermodynamics of Uranium, Neptunium, Plutonium,
 # Americium and Technetium. NEA OECD, Elsevier;
@ -50,16 +50,16 @@
 # Thermodynamics of Zirconium. NEA Data bank, OECD. North Holland
 # Elsevier Science Publishers B.V., Amsterdam, Netherlands;
 # 
-# Hummel, W., Anderegg, G., Rao, L., Puigdomènech, I., Tochiyama, O.,
+# Hummel, W., Anderegg, G., Rao, L., Puigdomènech, I., Tochiyama, O.,
 # (2005). Chemical Thermodynamics 9: Chemical Thermodynamics of
 # Compounds and Complexes of U, Np, Pu, Am, Tc, Se, Ni and Zr with
 # Selected Organic Ligands. NEA OECD. Elsevier.
 # 
-# Gamsjäger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W.
+# Gamsjäger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W.
 # (2005). Chemical Thermodynamics 6: Chemical Thermodynamics of
 # Nickel. NEA OECD, Elsevier
 # 
-# Olin, A., Noläng, B., Osadchii, E.G., Öhman, L.O. and Rosén, E.
+# Olin, A., Noläng, B., Osadchii, E.G., Öhman, L.O. and Rosén, E.
 # (2005). Chemical Thermodynamics 7: Chemical Thermodynamics of
 # Selenium. NEA OECD, Elsevier
 # 
@ -95,46 +95,46 @@
 # interaction coefficients of metal ion complexes. Annali di Chimica,
 # 80, 255-263).
 # 
-# Bruno, J., Duro, L., Cera, E., Grivé, M., El Aamrani, F., Rovira,
+# Bruno, J., Duro, L., Cera, E., Grivé, M., El Aamrani, F., Rovira,
 # M. (2001) Revision of the ThermoChimie Thermodynamic Database for
 # radioelements. Version A. ANDRA report C.RP. 0ENQ.01.002 211 pp.
 # 
-# Duro, L., Grivé, M., Cera, E., And Bruno, J. (2002) Revision of the
+# Duro, L., Grivé, M., Cera, E., And Bruno, J. (2002) Revision of the
 # thermodynamic database for radioelements. Version B. Final report.
 # ANDRA report C.RP.0ENQ.02-001. 352 pp.
 # 
-# Duro, L., Cera, E., Grivé, M., Domènech, C., Gaona, X. and Bruno,
+# Duro, L., Cera, E., Grivé, M., Domènech, C., Gaona, X. and Bruno,
 # J. (2006) Development of the ThermoChimie thermodynamic database.
 # Janvier 2006. ANDRA report C.RP.0ENQ.06.0001. 373 pp.
 # 
 # Blanc, P., Piantone, P., Lassin, A., Burnol, A. (2006) ThemoChimie:
-# Sélection de constantes thermodynamiques pour les éléments
+# Sélection de constantes thermodynamiques pour les éléments
 # majeours, le plom et le cadmium. ANDRA report C RP PSTR.07.0014
 #
-# Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. and
+# Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. and
 # Duro, L. (2007) Development of ThermoChimie data base. Version 6.
 # up-date. ANDRA report D.RP.0ENQ.07.0001. 362 pp.
 # 
-# Gaona X., Montoya V., Colàs E., Grivé M., Duro L.. (2008) Review of
+# Gaona X., Montoya V., Colàs E., Grivé M., Duro L.. (2008) Review of
 # the complexation of tetravalent actinides by ISA and gluconate
 # under alkaline to hyperalkaline conditions. Journal of Contaminant
-# Hydrology 102 (2008) 217–227.
+# Hydrology 102 (2008) 217-227.
 #
-# Montoya, V., Tamayo, A, Gaona, X, Grivé, M and Duro, L. (2008)
+# Montoya, V., Tamayo, A, Gaona, X, Grivé, M and Duro, L. (2008)
 # Update of the ThermoChimie database. Reporting of new data
 # selection 2007 Project ANDRA-TDB6-Task 1. Amphos 21 Progress Report
 # vs.01.
 # 
-# Duro L, Grivé M., Gaona X., Tamayo A (2009). Review and assessment
+# Duro L, Grivé M., Gaona X., Tamayo A (2009). Review and assessment
 # of enthalpy data: procedures for data estimation and final data
 # selection for solid compounds. December 2009. Project ANDRA- TDB6-
 # Task2. v01. Amphos 21 internal report.
 # 
-# Grivé M., Riba O., Montoya V. and Duro L. (2009) Update of the
+# Grivé M., Riba O., Montoya V. and Duro L. (2009) Update of the
 # ThermoChimie database: Reporting of new data selection 2009.
 # November 2009 Project ANDRA-TDB6-Task1.
 # 
-# Grivé M., Riba O., Montoya V. and Duro L. (2010) Update of the
+# Grivé M., Riba O., Montoya V. and Duro L. (2010) Update of the
 # ThermoChimie database: Reporting of new data selection 2010.
 # June 2010 
 # 
@ -2171,7 +2171,7 @@ SOLUTION_SPECIES


 +1.000Ca+2     +1.000F-          = CaF+
-     log_k     0.94         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
+     log_k     0.94         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     delta_h   17.238       kJ/mol        #
     # Enthalpy of formation:             -861.112      kJ/mol        

@ -2519,7 +2519,7 @@ SOLUTION_SPECIES


 +1.000Mg+2     +1.000F-          = MgF+
-     log_k     1.8          #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
+     log_k     1.8          #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     delta_h   13.389       kJ/mol        #
     # Enthalpy of formation:             -788.961      kJ/mol        

@ -2597,7 +2597,7 @@ SOLUTION_SPECIES


 +1.000Pb+2     +2.000I-          = PbI2
-     log_k     3.15         #82HÖG
+     log_k     3.15         #82HÖG
     delta_h   7.106        kJ/mol        #
     # Enthalpy of formation:             -105.534      kJ/mol        

@ -3210,7 +3210,7 @@ SOLUTION_SPECIES


 +1.000Fe+3     -1.000H+     +1.000H2(PO4)-          = Fe(HPO4)+
-     log_k     1.63         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
+     log_k     1.63         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     #delta_h               kJ/mol        #
     # Enthalpy of formation:                           kJ/mol        

@ -4663,7 +4663,7 @@ SOLUTION_SPECIES
 

 +1.000Na+     +1.000F-          = NaF
-     log_k    -0.45         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
+     log_k    -0.45         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     delta_h  -12.552       kJ/mol        #
     # Enthalpy of formation:             -588.242      kJ/mol        

@ -5150,7 +5150,7 @@ SOLUTION_SPECIES


 +1.000Cd+2     +1.000NO3-          = Cd(NO3)+
-     log_k     0.46         #74FED/ROB in 82HÖG
+     log_k     0.46         #74FED/ROB in 82HÖG
     delta_h  -21.757       kJ/mol        #74NAU/RYZ in 91BAL/NOR
     # Enthalpy of formation:             -304.527      kJ/mol        

@ -5516,7 +5516,7 @@ SOLUTION_SPECIES


 +1.000Pb+2     +1.000Br-          = PbBr+
-     log_k     1.7          #82HÖG
+     log_k     1.7          #82HÖG
     delta_h   4.228        kJ/mol        #
     # Enthalpy of formation:             -116.262      kJ/mol        

@ -5570,7 +5570,7 @@ SOLUTION_SPECIES


 +1.000Pb+2     +2.000Br-          = PbBr2
-     log_k     1.9          #82HÖG
+     log_k     1.9          #82HÖG
     delta_h   10.991       kJ/mol        #
     # Enthalpy of formation:             -230.909      kJ/mol        

@ -5612,25 +5612,25 @@ SOLUTION_SPECIES


 +1.000Pb+2     +3.000Br-          = PbBr3-
-     log_k     2.9          #82HÖG
+     log_k     2.9          #82HÖG
     delta_h   10.653       kJ/mol        #
     # Enthalpy of formation:             -352.657      kJ/mol        


 +1.000Pb+2     +1.000I-          = PbI+
-     log_k     1.98         #82HÖG
+     log_k     1.98         #82HÖG
     delta_h   3.874        kJ/mol        #
     # Enthalpy of formation:             -51.986       kJ/mol        


 +1.000Pb+2     +3.000I-          = PbI3-
-     log_k     3.81         #82HÖG
+     log_k     3.81         #82HÖG
     delta_h   3.163        kJ/mol        #
     # Enthalpy of formation:             -166.257      kJ/mol        


 +1.000Pb+2     +4.000I-          = PbI4-2
-     log_k     3.75         #82HÖG
+     log_k     3.75         #82HÖG
     delta_h  -15.561       kJ/mol        #
     # Enthalpy of formation:             -241.761      kJ/mol        

@ -5750,13 +5750,13 @@ SOLUTION_SPECIES


 +1.000Ag+     +1.000S2O3-2          = Ag(S2O3)-
-     log_k     9.23         #74BEL/MAR in 82HÖG
-     delta_h  -58.994       kJ/mol        #74BEL/MAR in 82HÖG
+     log_k     9.23         #74BEL/MAR in 82HÖG
+     delta_h  -58.994       kJ/mol        #74BEL/MAR in 82HÖG
     # Enthalpy of formation:             -601.724      kJ/mol        


 +1.000Ag+     +2.000S2O3-2          = Ag(S2O3)2-3
-     log_k     13.64        #72POU/RIG in 82HÖG
+     log_k     13.64        #72POU/RIG in 82HÖG
     delta_h  -94.45        kJ/mol        #
     # Enthalpy of formation:             -1285.7       kJ/mol        82WAG/EVA

@ -8468,13 +8468,13 @@ SOLUTION_SPECIES


 +1.000Am+3     +1.000Cl-          = AmCl+2
-     log_k     0.24         #97KÖN/FAN
+     log_k     0.24         #97KÖN/FAN
     delta_h   25.106       kJ/mol        #
     # Enthalpy of formation:             -758.674      kJ/mol        


 +1.000Am+3     +2.000Cl-          = AmCl2+
-     log_k    -0.74         #97KÖN/FAN
+     log_k    -0.74         #97KÖN/FAN
     delta_h   40.568       kJ/mol        #
     # Enthalpy of formation:             -910.292      kJ/mol        

@ -11118,7 +11118,7 @@ Co(FeO2)2 = +2.000Fe+3     +1.000Co+2     -8.000H+     +4.000H2O

 Ag3(PO4)(s)
 Ag3(PO4) = +3.000Ag+     -2.000H+     +1.000H2(PO4)-     
-     log_k     2.01         #03BÖT in 76SMI/MAR
+     log_k     2.01         #03BÖT in 76SMI/MAR
     #delta_h               kJ/mol        #
     # Enthalpy of formation:                           kJ/mol        

@ -12000,7 +12000,7 @@ AmO2OH = -1.000H+     +1.000AmO2+     +1.000H2O

 Ferrosilite
 FeSiO3 = +1.000Fe+2     -2.000H+     +1.000H4(SiO4)     -1.000H2O     
-     log_k     32.71        #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995
+     log_k     32.71        #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995
     #delta_h               kJ/mol        #
     # Enthalpy of formation:                           kJ/mol        

--- a/SIT/ThermoSIT.dat
+++ b/SIT/ThermoSIT.dat
@ -33,7 +33,7 @@
 # Wanner, H. (2001) Chemical Thermodynamics 4. Chemical
 # thermodynamics of neptunium and plutonium. NEA OECD, Elsevier;
 # 
-# Guillaumont, R., Fanghänel, J., Neck, V., Fuger, J., Palmer, D.A.,
+# Guillaumont, R., Fanghänel, J., Neck, V., Fuger, J., Palmer, D.A.,
 # Grenthe, I., Rand, M.H. (2003) Chemical Thermodynamics 5. Update on
 # the Chemical Thermodynamics of Uranium, Neptunium, Plutonium,
 # Americium and Technetium. NEA OECD, Elsevier;
@ -43,16 +43,16 @@
 # Thermodynamics of Zirconium. NEA Data bank, OECD. North Holland
 # Elsevier Science Publishers B.V., Amsterdam, Netherlands;
 # 
-# Hummel, W., Anderegg, G., Rao, L., Puigdomènech, I., Tochiyama, O.,
+# Hummel, W., Anderegg, G., Rao, L., Puigdomènech, I., Tochiyama, O.,
 # (2005). Chemical Thermodynamics 9: Chemical Thermodynamics of
 # Compounds and Complexes of U, Np, Pu, Am, Tc, Se, Ni and Zr with
 # Selected Organic Ligands. NEA OECD. Elsevier.
 # 
-# Gamsjäger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W.
+# Gamsjäger, H., Bugajski, J., Gajda, T., Lemire, R.J. and Preis, W.
 # (2005). Chemical Thermodynamics 6: Chemical Thermodynamics of
 # Nickel. NEA OECD, Elsevier
 # 
-# Olin, A., Noläng, B., Osadchii, E.G., Öhman, L.O. and Rosén, E.
+# Olin, A., Noläng, B., Osadchii, E.G., Öhman, L.O. and Rosén, E.
 # (2005). Chemical Thermodynamics 7: Chemical Thermodynamics of
 # Selenium. NEA OECD, Elsevier
 # 
@ -88,7 +88,7 @@
 # interaction coefficients of metal ion complexes. Annali di Chimica,
 # 80, 255-263).
 # 
-# Bruno, J., Duro, L., Cera, E., Grivé, M., El Aamrani, F., Rovira,
+# Bruno, J., Duro, L., Cera, E., Grivé, M., El Aamrani, F., Rovira,
 # M. (2001) Revision of the ThermoChimie Thermodynamic Database for
 # radioelements. Version A. ANDRA report C.RP. 0ENQ.01.002 211 pp.
 # 
@ -96,40 +96,40 @@
 # thermodynamic database for radioelements. Version B. Final report.
 # ANDRA report C.RP.0ENQ.02-001. 352 pp.
 # 
-# Duro, L., Cera, E., Grivé, M., Domènech, C., Gaona, X. and Bruno,
+# Duro, L., Cera, E., Grivé, M., Domènech, C., Gaona, X. and Bruno,
 # J. (2006) Development of the ThermoChimie thermodynamic database.
 # Janvier 2006. ANDRA report C.RP.0ENQ.06.0001. 373 pp.
 # 
-# Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. and
+# Colàs, E., Montoya, V., Gaona, X., Domènech, C., Grivé, M. and
 # Duro, L. (2007) Development of ThermoChimie data base. Version 6.
 # up-date. ANDRA report D.RP.0ENQ.07.0001. 362 pp.
 # 
-# Montoya, V., Tamayo, A, Gaona, X, Grivé, M and Duro, L. (2008)
+# Montoya, V., Tamayo, A, Gaona, X, Grivé, M and Duro, L. (2008)
 # Update of the ThermoChimie database. Reporting of new data
 # selection 2007 Project ANDRA-TDB6-Task 1. Amphos 21 Progress Report
 # vs.01.
 # 
-# Gaona X., Tamayo A., Grivé M., Duro L. Review and assessment of
+# Gaona X., Tamayo A., Grivé M., Duro L. Review and assessment of
 # enthalpy data: procedures for data estimation and final data
 # selection for aqueous species. June 2008. Project ANDRA-TDB6-
 # Task2.
 # 
-# Duro L, Grivé M., Gaona X., Tamayo A (2009). Review and assessment
+# Duro L, Grivé M., Gaona X., Tamayo A (2009). Review and assessment
 # of enthalpy data: procedures for data estimation and final data
 # selection for solid compounds. December 2009. Project ANDRA- TDB6-
 # Task2. v01. Amphos 21 internal report.
 # 
-# Grivé M., Riba O., Montoya V. and Duro L. (2009) Update of the
+# Grivé M., Riba O., Montoya V. and Duro L. (2009) Update of the
 # ThermoChimie database: Reporting of new data selection 2009.
 # November 2009 Project ANDRA-TDB6-Task1.
 # 
-# Gaona X., Montoya V., Colàs E., Grivé M., Duro L.. (2008) Review of
+# Gaona X., Montoya V., Colàs E., Grivé M., Duro L.. (2008) Review of
 # the complexation of tetravalent actinides by ISA and gluconate
 # under alkaline to hyperalkaline conditions. Journal of Contaminant
-# Hydrology 102 (2008) 217–227.
+# Hydrology 102 (2008) 217-227.
 # 
 # Blanc, P., Piantone, P., Lassin, A., Burnol, A. (2006) ThemoChimie:
-# Sélection de constantes thermodynamiques pour les éléments
+# Sélection de constantes thermodynamiques pour les éléments
 # majeours, le plom et le cadmium. ANDRA report C RP PSTR.07.0014
 # 
 # This version has to be periodically up-dated and tested. Kindly
@ -1931,7 +1931,7 @@ SOLUTION_SPECIES


 +1.000Ca+2     +1.000F-          = CaF+
-     log_k     0.94         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
+     log_k     0.94         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     delta_h   17.238       kJ/mol        #
     # Enthalpy of formation:             -861.112      kJ/mol        

@ -2291,7 +2291,7 @@ SOLUTION_SPECIES


 +1.000Mg+2     +1.000F-          = MgF+
-     log_k     1.8          #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
+     log_k     1.8          #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     delta_h   13.389       kJ/mol        #
     # Enthalpy of formation:             -788.961      kJ/mol        

@ -2369,7 +2369,7 @@ SOLUTION_SPECIES


 +1.000Pb+2     +2.000I-          = PbI2
-     log_k     3.15         #82HÖG
+     log_k     3.15         #82HÖG
     delta_h   7.106        kJ/mol        #
     # Enthalpy of formation:             -105.534      kJ/mol        

@ -2993,7 +2993,7 @@ SOLUTION_SPECIES


 +1.000Fe+3     -1.000H+     +1.000H2(PO4)-          = Fe(HPO4)+
-     log_k     1.63         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
+     log_k     1.63         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     #delta_h               kJ/mol        #
     # Enthalpy of formation:                           kJ/mol        

@ -3305,7 +3305,7 @@ SOLUTION_SPECIES


 +1.000Th+4     -6.000H+     +1.000H2(PO4)-     +4.000H2O          = Th(OH)4PO4-3
-     log_k    -34.45        #94ÖST
+     log_k    -34.45        #94ÖST
     #delta_h               kJ/mol        #
     # Enthalpy of formation:                           kJ/mol        

@ -4481,7 +4481,7 @@ SOLUTION_SPECIES


 +1.000Na+     +1.000F-          = NaF
-     log_k    -0.45         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
+     log_k    -0.45         #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     delta_h  -12.552       kJ/mol        #
     # Enthalpy of formation:             -588.242      kJ/mol        

@ -4973,7 +4973,7 @@ SOLUTION_SPECIES


 +1.000Cd+2     +1.000NO3-          = Cd(NO3)+
-     log_k     0.46         #74FED/ROB in 82HÖG
+     log_k     0.46         #74FED/ROB in 82HÖG
     delta_h  -21.757       kJ/mol        #74NAU/RYZ in 91BAL/NOR
     # Enthalpy of formation:             -304.527      kJ/mol        

@ -5339,7 +5339,7 @@ SOLUTION_SPECIES


 +1.000Pb+2     +1.000Br-          = PbBr+
-     log_k     1.7          #82HÖG
+     log_k     1.7          #82HÖG
     delta_h   4.228        kJ/mol        #
     # Enthalpy of formation:             -116.262      kJ/mol        

@ -5393,7 +5393,7 @@ SOLUTION_SPECIES


 +1.000Pb+2     +2.000Br-          = PbBr2
-     log_k     1.9          #82HÖG
+     log_k     1.9          #82HÖG
     delta_h   10.991       kJ/mol        #
     # Enthalpy of formation:             -230.909      kJ/mol        

@ -5435,25 +5435,25 @@ SOLUTION_SPECIES


 +1.000Pb+2     +3.000Br-          = PbBr3-
-     log_k     2.9          #82HÖG
+     log_k     2.9          #82HÖG
     delta_h   10.653       kJ/mol        #
     # Enthalpy of formation:             -352.657      kJ/mol        


 +1.000Pb+2     +1.000I-          = PbI+
-     log_k     1.98         #82HÖG
+     log_k     1.98         #82HÖG
     delta_h   3.874        kJ/mol        #
     # Enthalpy of formation:             -51.986       kJ/mol        


 +1.000Pb+2     +3.000I-          = PbI3-
-     log_k     3.81         #82HÖG
+     log_k     3.81         #82HÖG
     delta_h   3.163        kJ/mol        #
     # Enthalpy of formation:             -166.257      kJ/mol        


 +1.000Pb+2     +4.000I-          = PbI4-2
-     log_k     3.75         #82HÖG
+     log_k     3.75         #82HÖG
     delta_h  -15.561       kJ/mol        #
     # Enthalpy of formation:             -241.761      kJ/mol        

@ -5573,13 +5573,13 @@ SOLUTION_SPECIES


 +1.000Ag+     +1.000S2O3-2          = Ag(S2O3)-
-     log_k     9.23         #74BEL/MAR in 82HÖG
-     delta_h  -58.994       kJ/mol        #74BEL/MAR in 82HÖG
+     log_k     9.23         #74BEL/MAR in 82HÖG
+     delta_h  -58.994       kJ/mol        #74BEL/MAR in 82HÖG
     # Enthalpy of formation:             -601.724      kJ/mol        


 +1.000Ag+     +2.000S2O3-2          = Ag(S2O3)2-3
-     log_k     13.64        #72POU/RIG in 82HÖG
+     log_k     13.64        #72POU/RIG in 82HÖG
     delta_h  -94.45        kJ/mol        #
     # Enthalpy of formation:             -1285.7       kJ/mol        82WAG/EVA

@ -8291,13 +8291,13 @@ SOLUTION_SPECIES


 +1.000Am+3     +1.000Cl-          = AmCl+2
-     log_k     0.24         #97KÖN/FAN
+     log_k     0.24         #97KÖN/FAN
     delta_h   25.106       kJ/mol        #
     # Enthalpy of formation:             -758.674      kJ/mol        


 +1.000Am+3     +2.000Cl-          = AmCl2+
-     log_k    -0.74         #97KÖN/FAN
+     log_k    -0.74         #97KÖN/FAN
     delta_h   40.568       kJ/mol        #
     # Enthalpy of formation:             -910.292      kJ/mol        

@ -10872,7 +10872,7 @@ Co(FeO2)2 = +2.000Fe+3     +1.000Co+2     -8.000H+     +4.000H2O

 Ag3(PO4)(s)
 Ag3(PO4) = +3.000Ag+     -2.000H+     +1.000H2(PO4)-     
-     log_k     2.01         #03BÖT in 76SMI/MAR
+     log_k     2.01         #03BÖT in 76SMI/MAR
     #delta_h               kJ/mol        #
     # Enthalpy of formation:                           kJ/mol        

@ -11747,7 +11747,7 @@ AmO2OH = -1.000H+     +1.000AmO2+     +1.000H2O

 Ferrosilite
 FeSiO3 = +1.000Fe+2     -2.000H+     +1.000H4(SiO4)     -1.000H2O     
-     log_k     32.71        #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995
+     log_k     32.71        #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995
     #delta_h               kJ/mol        #
     # Enthalpy of formation:                           kJ/mol        

--- a/core10.dat
+++ b/core10.dat
@ -1,13 +1,10 @@
-# Marc Neveu - created March 2, 2017. mneveu@asu.edu
+# Marc Neveu - created March 2, 2017. Last edited April 16, 2018. mneveu@asu.edu
+# Reference for database description: Neveu M., Desch S. J., Castillo-Rogez J. C. (2017) 
+# Aqueous geochemistry in icy world interiors: Equilibrium fluid, rock, and gas compositions, 
+# and fate of antifreezes and radionuclides. Geochimica et Cosmochimica Acta 212, 324-371. 
+ # http://dx.doi.org/10.1016/j.gca.2017.06.023
 #
-# Downloaded July 18, 2017 from
-# https://github.com/MarcNeveu/IcyDwarf/blob/master/IcyDwarf/PHREEQC-3.1.2/core10.dat
-#
-# Reference:
-# Neveu, Marc, Desch, S.J., and Castillo-Rogez, J.C., 2017, Aqueous geochemistry in 
-# icy world interiors: Equilibrium fluid, rock, and gas compositions, 
-# and fate of antifreezes and radionuclides, Geochimica et Cosmochimica Acta,
-# v. 212, p. 324-371, http://dx.doi.org/10.1016/j.gca.2017.06.023
+# Downloaded April 26, 2018 
 # 
 # Paraphrase from abstract:
 # This database is a compilation and careful validation of a 
@ -49,7 +46,7 @@
 # Marion+12: http://dx.doi.org/10.1016/j.icarus.2012.06.016 (NH4Cl, NH4HCO3)
 # MLS+03: http://dx.doi.org/10.2138/am-2003-5-613 (Goethite)
 # MS97: http://dx.doi.org/10.1016/S0016-7037(97)00241-X (HCl, MgSO4)
-# N17: Neveu, Desch, Castillo-Rogez (2017), submitted to GCA. ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
+# N17: http://dx.doi.org/10.1016/j.gca.2017.06.023 ([(6)(CB)(CB)S], NH4-feldspar, NH4-muscovite)
 # R01: http://dx.doi.org/10.1016/S0016-7037(01)00761-X ([(6)(CB)(CB)S])
 # RHF79: http://pubs.er.usgs.gov/publication/b1452 (40 solids)
 # RH98: http://dx.doi.org/10.1016/S0016-7037(97)00345-1 ([(aro)-O-(aro)], Kerogen C128, C292, C515)
@ -5211,7 +5208,7 @@ NH4-feldspar # Buddingtonite (sometimes with +0.5 H2O, especially at low temp)
 	log_k		-2.7243
 	-analytic	-7.434e1 3.080e-1 0 0 0 -2.270e-4
 #	Range		25-325
-	-Vm		114.78 # Webmineral.com
+	-Vm		114.78 # Webmineral.com (Hovis04: 109.08-112.23)
 #	Extrapol	N17
 #	Ref		Wat81

@ -5679,7 +5676,7 @@ Saponite-Fe-Ca
 Saponite-Fe-Fe
 	Fe3.175Al.35Si3.65O10(OH)2 + 7.4 H+ = 0.35 Al+3 + 3.175 Fe+2 + 3.65 SiO2 + 4.7 H2O
 	log_k		18.9359
-	-analytic	5.762e1 -1.630-1 0 0 0 1.099e-4
+	-analytic	5.762e1 -1.630e-1 0 0 0 1.099e-4
 #	Range		0-300
 	-Vm		142.672
 #	Extrapol	supcrt92
--- a/frezchem.dat
+++ b/frezchem.dat
@ -548,12 +548,12 @@ END
 #in the Na-K-Ca-Mg-H-Cl-SO4-CO3-HCO3-OH-H2O system, valid from 25 deg C
 #to -60 deg C.  The model was developed by Spencer et al (1990), Marion and Farren (1999), and Marion (2001):
 #
-#	Spencer, R. J., N. Møller, and J. H. Weare (1990)
-#	The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the Na-K-Ca-Mg-Cl-SO4-H2O system at temperatures below 25°C
+#	Spencer, R. J., N. Møller, and J. H. Weare (1990)
+#	The prediction of mineral solubilities in natural waters: A chemical equilibrium model for the Na-K-Ca-Mg-Cl-SO4-H2O system at temperatures below 25°C
 #	Geochimica et Cosmochimica Acta, 54(3), 575-590.
 #
 #	Marion, G. M., and R. E. Farren (1999)
-#	Mineral solubilities in the Na-K-Mg-Ca-Cl-SO4-H2O system: A re-evaluation of the sulfate chemistry in the Spencer-Møller-Weare model
+#	Mineral solubilities in the Na-K-Mg-Ca-Cl-SO4-H2O system: A re-evaluation of the sulfate chemistry in the Spencer-Møller-Weare model
 #	Geochimica et Cosmochimica Acta, 63(9), 1305-1318.
 #
 #	Marion, G. M. (2001)
@ -564,7 +564,7 @@ END
 #
 #	Marion, G. M., J. S. Kargel, D. C. Catling, and S. D. Jakubowski (2005)
 #	Effects of pressure on aqueous chemical equilibria at subzero temperatures with applications to Europa
-#	Geochimica et Cosmochimica Acta, 69(2), 259–274.
+#	Geochimica et Cosmochimica Acta, 69(2), 259-274.
 #
 #The original implementation of this model was in the fortran based FREZCHEM 
 #model, as described by Marion and Grant (1994) and Marion and Kargel (2008):
@ -581,7 +581,7 @@ END
 #
 #	Toner, J. D., and R. S. Sletten (2013)
 #	The formation of Ca-Cl enriched groundwaters in the Dry Valleys of Antarctica by cation exchange reactions: Field measurements and modeling of reactive transport
-#	Geochimica et Cosmochimica Acta, 110, 84–105.
+#	Geochimica et Cosmochimica Acta, 110, 84-105.
 #
 #See Fig. 2.2 in Toner and Sletten (2013) for a comparison between 
 #PHREEQC and FREZCHEM for freezing seawater.  Please cite appropriate 
@ -619,14 +619,14 @@ END
 #   W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the 
 #     Born equation.
 #   z is charge of the solute species.
-#   Av is the Debye-Hückel limiting slope.
-#   a0 is the ion-size parameter in the extended Debye-Hückel equation:
+#   Av is the Debye-Hückel limiting slope.
+#   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.
 #
-# 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. 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.
 #
 #
 # =============================================================================================
--- a/iso.dat
+++ b/iso.dat
@ -30,6 +30,7 @@ N(-3)        NH4+           0       N
 P            PO4-3          2.0     P               30.9738
 F            F-             0.0     F               18.9984
 Br           Br-            0.0     Br              79.904
+Alkalinity   CO2            0.0     50.05           50.05

 SOLUTION_SPECIES
 H3O+ = H3O+
--- a/phreeqc.dat
+++ b/phreeqc.dat
@ -68,6 +68,7 @@ H+ = H+
 # Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |z_H+| * I^0.5 / (1 + DH_B * I^0.5 * 1e-10 / (1 + I^0.75)))
 e- = e-
 H2O = H2O
+# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
 Ca+2 = Ca+2
 	-gamma	5.0	0.1650
 	-dw	0.793e-9  97  3.4  24.6
@ -180,7 +181,7 @@ Ntg = Ntg # N2
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
-	-Vm  7.81  2.96  -0.46 # supcrt
+        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
@ -241,13 +242,20 @@ HS- + H+ = H2S
 	-delta_h -5.30	kcal
 	-analytical  -11.17  0.02386  3279.0
 	-dw	 2.1e-9
-	-Vm  7.81  2.96  -0.46 # supcrt
+        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
+2H2S = (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
 H2Sg = HSg- + H+
 	-log_k	-6.994
 	-delta_h 5.30	kcal
-	-analytical  11.17  -0.02386  -3279.0
+	-analytical_expression  11.17  -0.02386  -3279.0
+	-gamma 3.5	0
 	-dw	 1.73e-9
 	-Vm  5.0119  4.9799  3.4765  -2.9849  1.4410 # supcrt
+2H2Sg = (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
 NO3- + 2 H+ + 2 e- = NO2- + H2O
 	-log_k	28.570
 	-delta_h -43.760 kcal
@ -587,6 +595,7 @@ Al+3 + 4 H2O = Al(OH)4- + 4 H+
 	-delta_h 42.30	kcal
 	-analytic	51.578	0.0	-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
@ -904,7 +913,7 @@ Calcite
 	CaCO3 = CO3-2 + Ca+2
 	-log_k	-8.48
 	-delta_h -2.297 kcal
-	-analytic	-171.9065	-0.077993	2839.319	71.595
+	-analytic 17.118  -0.046528  -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
 	-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
 Aragonite
 	CaCO3 = CO3-2 + Ca+2
@ -916,6 +925,7 @@ 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
@ -1117,6 +1127,7 @@ Sylvite
 	-delta_h  8.5
 	# -analytic     3.984     0.0	 -919.55
 	Vm 37.5
+# Gases...
 CO2(g)
 	CO2 = CO2
 	-log_k	-1.468
@ -1132,8 +1143,6 @@ H2O(g)
 	-P_c  217.60
 	-Omega 0.344
 	-analytic   -16.5066 -2.0013E-3  2710.7  3.7646  0 2.24E-6
-
-# Gases from LLNL...
 O2(g)
 	O2 = O2
 	-log_k   -2.8983
@ -1152,13 +1161,14 @@ N2(g)
 	-T_c  126.2; -P_c   33.50; -Omega 0.039
 H2S(g)
 	H2S  =  H+ + HS-
-	-log_k	   -7.9759
-	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
+	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  88.20; -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
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 #Amm(g)
 #	Amm = Amm
@ -1183,11 +1193,13 @@ Ntg(g)
 Mtg(g)
 	Mtg = Mtg
 	-log_k -2.8
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
 	-T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 H2Sg(g)
 	H2Sg  =  H+ + HSg-
-	-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
+	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  88.20 ; -Omega 0.1
 Melanterite
 	FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
@ -1480,6 +1492,12 @@ SURFACE_SPECIES

 	Hfo_wOH + CO3-2 + 2H+= 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 + 2H+ + H2O ; log_K -11.69

 RATES

@ -1784,7 +1802,12 @@ Pyrolusite
 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).
@ -1815,17 +1838,16 @@ END
 #   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:
+#   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.
 #
-# 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. 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.
 #
 # =============================================================================================
 # It remains the responsibility of the user to check the calculated results, for example with
 #   measured solubilities as a function of (P, T).
-
--- a/pitzer.dat
+++ b/pitzer.dat
@ -1,5 +1,5 @@
 # Pitzer.DAT for calculating pressure dependence of reactions
-#   and temperature dependence to 200 °C. With
+#   and temperature dependence to 200 °C. With
 #   molal volumina of aqueous species and of minerals, and
 #   critical temperatures and pressures of gases used in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@ -31,7 +31,7 @@ Sr		Sr+2	 0	Sr		87.62
 Hdg		Hdg	 0	Hdg		2.016 # H2 gas
 Oxg		Oxg	 0	Oxg		32 # Oxygen gas
 Mtg		Mtg	 0.0	Mtg		16.032 # CH4 gas
-Sg		H2Sg	 1.0	H2Sg		34.08
+Sg		H2Sg	 1.0	H2Sg		34.08 # H2S gas
 Ntg		Ntg	 0	Ntg		28.0134 # N2 gas

 SOLUTION_SPECIES
@ -103,7 +103,7 @@ Ntg = Ntg # N2
 	-Vm 7 # Pray et al., 1952, IEC 44. 1146
 H2Sg = H2Sg # H2S
 	-dw	 2.1e-9
-	-Vm  7.81  2.96  -0.46 # supcrt
+        -Vm  1.39  28.3  0  -7.22  -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
 # aqueous species
 H2O = OH- + H+
 	-analytic  293.29227  0.1360833  -10576.913  -123.73158  0  -6.996455e-5
@ -133,6 +133,9 @@ H2Sg = HSg- + H+
 	-analytical  11.17   -0.02386  -3279.0
 	-dw	 1.73e-9
 	-Vm 5.0119   4.9799   3.4765   -2.9849 1.4410 # supcrt
+2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
+        -analytical   10.227  -0.01384  -2200
+	-Vm   36.41  -71.95  0  0  2.58
 B(OH)3 + H2O = B(OH)4- + H+
 	log_k	   -9.239
 	delta_h 0   kcal
@ -237,7 +240,7 @@ Calcite
 	CaCO3 = CO3-2 + Ca+2
 	log_k	   -8.406
 	delta_h -2.297 kcal
-	-analytic   -237.04  -0.1077  0  102.25  6.79e5 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982 
+	-analytic  8.481      -0.032644  -2133 # ref. 3 + data from Ellis, 1959, Plummer and Busenberg, 1982 
 	-Vm 36.9
 Carnallite
 	KMgCl3:6H2O  =  K+ + Mg+2 + 3Cl- + 6H2O
@ -266,8 +269,9 @@ Diopside
 	Vm 67.2
 Dolomite
 	CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-	log_k	   -17.083
+	log_k	   -17.09
 	delta_h -9.436 kcal
+	-analytic  -120.63  -0.1051  0  54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275.
 	-Vm 64.5
 Enstatite
 	MgSiO3 + 2 H+  = - H2O + Mg+2 + H4SiO4 # llnl.dat
@ -477,11 +481,11 @@ Ntg(g)
 	T_c  126.2 ; -P_c   33.50 ; -Omega 0.039
 Mtg(g)
 	Mtg = Mtg
-	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
+	-analytic   10.44  -7.65e-3  -6669  0  1.014e6 # CH4 solubilities 25 - 100°C
 	T_c  190.6 ; -P_c   45.40 ; -Omega 0.008
 H2Sg(g)
 	H2Sg  =  H+ + HSg-
-	-analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
+	-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  88.20 ; -Omega 0.1
 PITZER
 -B0
@ -670,12 +674,17 @@ PITZER
  Ca+2      CO2       0.183
  Ca+2      H4SiO4    0.238    # ref. 3
  Cl-       CO2      -0.005
-  CO2       CO2      -1.34e-2   348   0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C
+  Cl-       H2Sg     -0.005
+  Cl-       (H2Sg)2  -0.005
+  CO2       CO2      -1.34e-2   348   0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C
  CO2       HSO4-    -0.003
  CO2       K+        0.051
  CO2       Mg+2      0.183
  CO2       Na+       0.085
  CO2       SO4-2     0.075              # Rumpf and Maurer, 1993.
+  H2Sg      Na+       0.1047  0  -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
+  H2Sg      SO4-2     0  0  0.679
+  (H2Sg)2   Na+       0.0123  0  0.256
  H4SiO4    K+        0.0298   # ref. 3
  H4SiO4    Li+       0.143    # ref. 3
  H4SiO4    Mg+2      0.238  -1788   -9.023  0.0103    # ref. 3
@ -687,6 +696,10 @@ PITZER
  Cl-       H4SiO4    K+        -0.0153  # ref. 3
  Cl-       H4SiO4    Li+       -0.0196  # ref. 3
  CO2       Na+       SO4-2     -0.015
+  H2Sg      Cl-       Na+       -0.0123  # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
+  H2Sg      Na+       SO4-2      0.157
+  (H2Sg)2   Cl-       Na+        0.0119
+  (H2Sg)2   Na+       SO4-2     -0.167
 -PSI
  B(OH)4-     Cl-     Na+       -0.0073
  B3O3(OH)4-  Cl-     Na+       -0.024
@ -904,7 +917,12 @@ SURFACE_SPECIES

 	Hfo_wOH + CO3-2 + 2H+= 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 + 2H+ + H2O ; log_K -11.69

 END
 MEAN GAM
@ -962,15 +980,15 @@ END
 #   W * QBrn is the energy of solvation, QBrn is 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:
+#   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.
 #
-# 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, 2015, Appl. Geochem. 55, 62–71.
+# 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, 2015, Appl. Geochem. 55, 62–71.
 #                 http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files
 #                 for the high P,T Pitzer model and improvements for Calcite.
 # ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
--- a/sit.dat
+++ b/sit.dat
@ -1304,7 +1304,7 @@ SOLUTION_SPECIES
     -analytic 8.65128E-1 0E+0 -4.71528E+3 0E+0 0E+0

 1.000Sn+2     - 1.000H2O     + 2.000H+     + 0.500O2     = Sn+4
-     log_k    30.010     #12GAM/GAJ; E¿=0.384V  for Sn2+/Sn4+ reaction ( I=0)
+     log_k    30.010     #12GAM/GAJ; E°=0.384V  for Sn2+/Sn4+ reaction ( I=0)
     delta_h -301.645    #kJ/mol        
     # Enthalpy of formation:           -31.499        #kJ/mol        
     -analytic -2.28359E+1 0E+0 1.5756E+4 0E+0 0E+0
@ -1503,13 +1503,13 @@ SOLUTION_SPECIES
     -analytic -4.44259E+0 0E+0 -5.83104E+3 0E+0 0E+0

 1.000Ag+     + 1.000S2O3-2     = Ag(S2O3)-
-     log_k     9.230     #74BEL/MAR in 82H¿G
-     delta_h  -58.994    #kJ/mol        #74BEL/MAR in 82H¿G
+     log_k     9.230     #74BEL/MAR in 82HÖG
+     delta_h  -58.994    #kJ/mol        #74BEL/MAR in 82HÖG
     # Enthalpy of formation:           -601.724        #kJ/mol        
     -analytic -1.10529E+0 0E+0 3.08147E+3 0E+0 0E+0

 1.000Ag+     + 2.000S2O3-2     = Ag(S2O3)2-3
-     log_k    13.640     #72POU/RIG in 82H¿G
+     log_k    13.640     #72POU/RIG in 82HÖG
     delta_h  -94.450    #kJ/mol        
     # Enthalpy of formation:           -1285.7        #kJ/mol        #82WAG/EVA
     -analytic -2.90691E+0 0E+0 4.93346E+3 0E+0 0E+0
@ -2031,13 +2031,13 @@ SOLUTION_SPECIES
     -analytic 8.23625E+0 0E+0 -1.09309E+3 0E+0 0E+0

 1.000Am+3     + 1.000Cl-     = AmCl+2
-     log_k     0.240     #97K¿N/FAN
+     log_k     0.240     #97KÖN/FAN
     delta_h  25.106     #kJ/mol        
     # Enthalpy of formation:           -758.674        #kJ/mol        
     -analytic 4.63838E+0 0E+0 -1.31138E+3 0E+0 0E+0

 1.000Am+3     + 2.000Cl-     = AmCl2+
-     log_k    -0.740     #97K¿N/FAN
+     log_k    -0.740     #97KÖN/FAN
     delta_h  40.568     #kJ/mol        
     # Enthalpy of formation:           -910.292        #kJ/mol        
     -analytic 6.3672E+0 0E+0 -2.11901E+3 0E+0 0E+0
@ -2571,7 +2571,7 @@ SOLUTION_SPECIES
     -analytic 2.77E+0 0E+0 0E+0 0E+0 0E+0

 1.000Ca+2     + 1.000F-     = CaF+
-     log_k     0.940     #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; S¿lection de donn¿es thermodynamiques aff¿rentes aux corrections de Temp¿rature sur les principaux ¿quilibres chimiques en milieu naturel
+     log_k     0.940     #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     delta_h  17.238     #kJ/mol        
     # Enthalpy of formation:           -861.112        #kJ/mol        
     -analytic 3.95996E+0 0E+0 -9.00402E+2 0E+0 0E+0
@ -2685,7 +2685,7 @@ SOLUTION_SPECIES
     -analytic -1.40951E+0 0E+0 2.59674E+3 0E+0 0E+0

 1.000Cd+2     + 1.000NO3-     = Cd(NO3)+
-     log_k     0.460     #74FED/ROB in 82H¿G
+     log_k     0.460     #74FED/ROB in 82HÖG
     delta_h  -21.757    #kJ/mol        #74NAU/RYZ in 91BAL/NOR
     # Enthalpy of formation:           -304.527        #kJ/mol        
     -analytic -3.35166E+0 0E+0 1.13645E+3 0E+0 0E+0
@ -5115,7 +5115,7 @@ SOLUTION_SPECIES
     -analytic 4.70926E-2 0E+0 9.03118E+1 0E+0 0E+0

 1.000Mg+2     + 1.000F-     = MgF+
-     log_k     1.800     #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; S¿lection de donn¿es thermodynamiques aff¿rentes aux corrections de Temp¿rature sur les principaux ¿quilibres chimiques en milieu naturel
+     log_k     1.800     #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     delta_h  13.389     #kJ/mol        
     # Enthalpy of formation:           -788.961        #kJ/mol        
     -analytic 4.14565E+0 0E+0 -6.99355E+2 0E+0 0E+0
@ -5463,7 +5463,7 @@ SOLUTION_SPECIES
     -analytic 1.14786E-1 0E+0 -6.40383E+1 0E+0 0E+0

 1.000Na+     + 1.000F-     = NaF
-     log_k    -0.450     #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; S¿lection de donn¿es thermodynamiques aff¿rentes aux corrections de Temp¿rature sur les principaux ¿quilibres chimiques en milieu naturel
+     log_k    -0.450     #ANDRA, CRP OHEM 95.002, X. BOURBON, janvier1996; Sélection de données thermodynamiques afférentes aux corrections de Température sur les principaux équilibres chimiques en milieu naturel
     delta_h  -12.552    #kJ/mol        
     # Enthalpy of formation:           -588.242        #kJ/mol        
     -analytic -2.64901E+0 0E+0 6.55636E+2 0E+0 0E+0
@ -6531,19 +6531,19 @@ SOLUTION_SPECIES
     -analytic -9.01559E+0 0E+0 -1.0037E+4 0E+0 0E+0

 1.000Pb+2     + 1.000Br-     = PbBr+
-     log_k     1.700     #82H¿G
+     log_k     1.700     #82HÖG
     delta_h   4.228     #kJ/mol        
     # Enthalpy of formation:           -116.262        #kJ/mol        
     -analytic 2.44071E+0 0E+0 -2.20843E+2 0E+0 0E+0

 1.000Pb+2     + 2.000Br-     = PbBr2
-     log_k     1.900     #82H¿G
+     log_k     1.900     #82HÖG
     delta_h  10.991     #kJ/mol        
     # Enthalpy of formation:           -230.909        #kJ/mol        
     -analytic 3.82554E+0 0E+0 -5.74099E+2 0E+0 0E+0

 1.000Pb+2     + 3.000Br-     = PbBr3-
-     log_k     2.900     #82H¿G
+     log_k     2.900     #82HÖG
     delta_h  10.653     #kJ/mol        
     # Enthalpy of formation:           -352.657        #kJ/mol        
     -analytic 4.76632E+0 0E+0 -5.56444E+2 0E+0 0E+0
@ -6591,25 +6591,25 @@ SOLUTION_SPECIES
     -analytic -4.11E+0 0E+0 0E+0 0E+0 0E+0

 1.000Pb+2     + 1.000I-     = PbI+
-     log_k     1.980     #82H¿G
+     log_k     1.980     #82HÖG
     delta_h   3.874     #kJ/mol        
     # Enthalpy of formation:           -51.986        #kJ/mol        
     -analytic 2.65869E+0 0E+0 -2.02353E+2 0E+0 0E+0

 1.000Pb+2     + 2.000I-     = PbI2
-     log_k     3.150     #82H¿G
+     log_k     3.150     #82HÖG
     delta_h   7.106     #kJ/mol        
     # Enthalpy of formation:           -105.534        #kJ/mol        
     -analytic 4.39492E+0 0E+0 -3.71172E+2 0E+0 0E+0

 1.000Pb+2     + 3.000I-     = PbI3-
-     log_k     3.810     #82H¿G
+     log_k     3.810     #82HÖG
     delta_h   3.163     #kJ/mol        
     # Enthalpy of formation:           -166.257        #kJ/mol        
     -analytic 4.36413E+0 0E+0 -1.65215E+2 0E+0 0E+0

 1.000Pb+2     + 4.000I-     = PbI4-2
-     log_k     3.750     #82H¿G
+     log_k     3.750     #82HÖG
     delta_h  -15.561    #kJ/mol        
     # Enthalpy of formation:           -241.761        #kJ/mol        
     -analytic 1.02383E+0 0E+0 8.12806E+2 0E+0 0E+0
@ -9374,7 +9374,7 @@ Ag2Se     = 2.000Ag+     - 1.000H+     + 1.000HSe-

 Ag3(PO4)(s)
 Ag3(PO4)     = 3.000Ag+     - 2.000H+     + 1.000H2(PO4)-
-     log_k     2.010     #03B¿T in 76SMI/MAR
+     log_k     2.010     #03BÖT in 76SMI/MAR
     # delta_h  0.000     #kJ/mol        
     # Enthalpy of formation:                   #kJ/mol        
     -analytic 2.01E+0 0E+0 0E+0 0E+0 0E+0
@ -10312,7 +10312,7 @@ CaO     = 1.000Ca+2     - 2.000H+     + 1.000H2O

 CaSn(OH)6(s)
 CaSn(OH)6     = 1.000Ca+2     + 1.000Sn+4     - 6.000H+     + 6.000H2O
-     log_k    -0.740     #Log K¿ estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using  values of Sn(OH)6-2 selected in this work
+     log_k    -0.740     #Log K¿ estimated as the mean value of data in 00LOT/OCH2 (uncertainty to include both values) recalculated using  values of Sn(OH)6-2 selected in this work
     # delta_h  0.000     #kJ/mol        
     # Enthalpy of formation:                   #kJ/mol        
     -analytic -7.4E-1 0E+0 0E+0 0E+0 0E+0
@ -11411,7 +11411,7 @@ FeSe2     = 1.000Fe+2     + 2.000HSe-     - 1.000H2O     + 0.500O2

 Ferrosilite
 FeSiO3     = 1.000Fe+2     - 2.000H+     + 1.000H4(SiO4)     - 1.000H2O
-     log_k    32.710     #95TRO: CEA, N.T.SESD n¿ 95/49, L. TROTIGNON avril 1996; Critique et s¿lection de donn¿es thermodynamiques en vue de mod¿liser les ¿quilibres min¿ral - solution, rapport annuel 1995
+     log_k    32.710     #95TRO: CEA, N.T.SESD n° 95/49, L. TROTIGNON avril 1996; Critique et sélection de données thermodynamiques en vue de modéliser les équilibres minéral - solution, rapport annuel 1995
     # delta_h  0.000     #kJ/mol        
     # Enthalpy of formation:                   #kJ/mol        
     -analytic 3.271E+1 0E+0 0E+0 0E+0 0E+0
--- a/wateq4f.dat
+++ b/wateq4f.dat
@ -3720,6 +3720,12 @@ SURFACE_SPECIES

       Hfo_wOH + CO3-2 + 2H+= 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 + 2H+ + H2O ; log_K -11.69

 RATES
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				`@ -0,0 +1 @@`
				`https://www.empa.ch/web/s308/thermodynamic-data`