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Merge commit '3f25856273808861430aadfbca8a11b4c116812a'
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Darth Vader
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a6db7050a7
@ -1151,7 +1151,7 @@ H2S(g)
|
||||
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
|
||||
@ -1174,7 +1174,7 @@ 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-
|
||||
@ -1811,14 +1811,14 @@ 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.
|
||||
#
|
||||
# =============================================================================================
|
||||
|
||||
@ -23,7 +23,7 @@
|
||||
# changed some comments
|
||||
# PSINA_110615_DAV_s.dat
|
||||
# 11-JUN-2015: Changed references to PSI reports and added comment concerning documentation,
|
||||
# deleted warning concerning use of database at temperatures other than 25ûC
|
||||
# deleted warning concerning use of database at temperatures other than 25ûC
|
||||
#---------------------------------------------------------------------------------------------------
|
||||
#
|
||||
# ACTIVITY COEFFICIENTS:
|
||||
@ -34,7 +34,7 @@
|
||||
#
|
||||
# TEMPERATURE:
|
||||
#
|
||||
# This version of the database only contains logK-data for 25ûC
|
||||
# This version of the database only contains logK-data for 25ûC
|
||||
#
|
||||
# DOCUMENTATION:
|
||||
#
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
@ -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
|
||||
|
||||
|
||||
@ -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.
|
||||
#
|
||||
#
|
||||
# =============================================================================================
|
||||
|
||||
@ -1159,7 +1159,7 @@ H2S(g)
|
||||
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
|
||||
@ -1184,7 +1184,7 @@ 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-
|
||||
@ -1821,14 +1821,14 @@ 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.
|
||||
#
|
||||
# =============================================================================================
|
||||
|
||||
@ -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.
|
||||
@ -477,7 +477,7 @@ 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-
|
||||
@ -670,7 +670,7 @@ 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
|
||||
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
|
||||
@ -968,15 +968,15 @@ 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.
|
||||
|
||||
@ -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 82H¿G
|
||||
delta_h -58.994 #kJ/mol #74BEL/MAR in 82H¿G
|
||||
# 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 82H¿G
|
||||
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 #97K¿N/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 #97K¿N/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; S¿lection de donn¿es thermodynamiques aff¿rentes aux corrections de Temp¿rature sur les principaux ¿quilibres 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 82H¿G
|
||||
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; S¿lection de donn¿es thermodynamiques aff¿rentes aux corrections de Temp¿rature sur les principaux ¿quilibres 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; S¿lection de donn¿es thermodynamiques aff¿rentes aux corrections de Temp¿rature sur les principaux ¿quilibres 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 #82H¿G
|
||||
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 #82H¿G
|
||||
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 #82H¿G
|
||||
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 #82H¿G
|
||||
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 #82H¿G
|
||||
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 #82H¿G
|
||||
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 #82H¿G
|
||||
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 #03B¿T 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 s¿lection de donn¿es thermodynamiques en vue de mod¿liser les ¿quilibres min¿ral - 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
|
||||
|
||||
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Reference in New Issue
Block a user