diff --git a/database/Amm.dat b/database/Amm.dat index adfdcad8..3cba28b5 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -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. # # ============================================================================================= diff --git a/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat b/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat index b75f4be6..01a0dd31 100644 --- a/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat +++ b/database/OtherDatabases/PSINA_12_07_110615_DAV_s_win.dat @@ -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: # diff --git a/database/SIT/ThermoChimie7d_sit_JUNE_2011.dat b/database/SIT/ThermoChimie7d_sit_JUNE_2011.dat index a0be86d5..99c2868b 100644 --- a/database/SIT/ThermoChimie7d_sit_JUNE_2011.dat +++ b/database/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 diff --git a/database/SIT/ThermoSIT.dat b/database/SIT/ThermoSIT.dat index b16b3043..64464a1b 100644 --- a/database/SIT/ThermoSIT.dat +++ b/database/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 diff --git a/database/frezchem.dat b/database/frezchem.dat index 86af274e..6e6097f5 100644 --- a/database/frezchem.dat +++ b/database/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. # # # ============================================================================================= diff --git a/database/phreeqc.dat b/database/phreeqc.dat index 0873e31a..81849b6b 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -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. # # ============================================================================================= diff --git a/database/pitzer.dat b/database/pitzer.dat index 6be8720b..dda0ea5b 100644 --- a/database/pitzer.dat +++ b/database/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. @@ -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. diff --git a/database/sit.dat b/database/sit.dat index 9e2e2591..fb5dc31a 100644 --- a/database/sit.dat +++ b/database/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 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