From 739bbada7d79b11789bd7c5cc4db531df2a880e8 Mon Sep 17 00:00:00 2001 From: Darth Vader Date: Tue, 8 Oct 2024 20:09:07 +0000 Subject: [PATCH] Squashed 'database/' changes from 24d2c771..9e8d773e 9e8d773e Merge pull request #74 from mwtoews/fix-typos dc8e003f Fix typos git-subtree-dir: database git-subtree-split: 9e8d773e18b9bbd8517b340061d6f509515fa019 --- Kinec.v2.dat | 2 +- Kinec_v3.dat | 8 ++++---- OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat | 2 +- OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat | 2 +- ...LM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat | 4 ++-- OtherDatabases/THEREDA_2020_PHRQ.dat | 8 ++++---- OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat | 8 ++++---- OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat | 8 ++++---- OtherDatabases/ThermoddemV1.10_15Dec2020.dat | 4 ++-- .../ThermoChimie_PhreeqC_SIT_electron_v10a.dat | 8 ++++---- .../thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat | 8 ++++---- .../Thermochimie_PhreeqC_Davies_electron_v10a.dat | 8 ++++---- .../Thermochimie_PhreeqC_Davies_oxygen_v10a.dat | 8 ++++---- .../Thermochimie_PhreeqC_eDH_electron_v10a.dat | 8 ++++---- .../thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat | 8 ++++---- OtherDatabases/thermochemie/sit.dat | 8 ++++---- PHREEQC_ThermoddemV1.10_15Dec2020.dat | 6 +++--- SIT/ThermoChimie7d_sit_JUNE_2011.dat | 6 +++--- SIT/ThermoSIT.dat | 6 +++--- SIT/sit-total.txt | 6 +++--- core10.dat | 4 ++-- frezchem.dat | 2 +- phreeqc_rates.dat | 2 +- sit.dat | 6 +++--- 24 files changed, 70 insertions(+), 70 deletions(-) diff --git a/Kinec.v2.dat b/Kinec.v2.dat index 3b7166ba3..e4c1339b9 100644 --- a/Kinec.v2.dat +++ b/Kinec.v2.dat @@ -7407,7 +7407,7 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 # Additional phases ##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### # 16 added solids -# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +# The thermodynmaic properties are from the llnl.data database export for Gaspite #------------ diff --git a/Kinec_v3.dat b/Kinec_v3.dat index d782d182b..fd613fd78 100644 --- a/Kinec_v3.dat +++ b/Kinec_v3.dat @@ -32,7 +32,7 @@ #KINETICS #Augite_ss # Name of the mineral -# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid soultions. +# -formula Mg0.45Fe0.275Ca0.275SiO3 1 # Mineral formula ! must be added to run solid solutions. # -m0 100 # Initial moles of mineral # -parms 0 0.0088183 0 2 # Four parameters as explained below @@ -57,7 +57,7 @@ # # and # -# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preperation) +# Oelkers, E.H., Addassi, M. 2024. A comprehensive and internally consistent mineral dissolution rate database: Part III: Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals. (in preparation) # ********************************************************************* # # Thermodynamics from carbfix.dat (Voigt et al., 2018). @@ -89,7 +89,7 @@ # HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) # Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) # HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) -# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g)) # Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) # M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) # Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) @@ -7527,7 +7527,7 @@ Si1.00Al0.23O2(OH)0.69 + 0.23 OH- = 0.23 Al(OH)4- + SiO2 # Additional phases ##Non-silicate minerals including carbonate, sulfide, phosphate, halide, and oxy-hydroxide minerals#### # 16 added solids -# The thermodynmaic propeties are from the llnl.data database expet for Gaspite +# The thermodynmaic properties are from the llnl.data database export for Gaspite #------------ diff --git a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat index 14c260118..1006f59b5 100644 --- a/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat +++ b/OtherDatabases/CEMDATA18-31-03-2022-phaseVol.dat @@ -14,7 +14,7 @@ # update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY # update 08.01.2019 - corrected INFCNA formula and reaction; 23.09.2019 fixed logK to 17.4787 # update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to -# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# phreeqc A[3]*log10(T); for phases added in update 03.12.2018) # update 31.03.2022 - added missing C4FeCl2H10 (Fe Friedel's salt ideal composition) and reactions for Fe(OH)3(am) and Fe(OH)3(mic) with original source # Hummel et al. (2002) Nagra/PSI Chemical Thermodynamic Data Base 01/01. Nagra Technical Report NTB 02-16 # diff --git a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat index 4bbf109d5..c27d0cd5f 100644 --- a/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat +++ b/OtherDatabases/CEMDATA18.1-16-01-2019-phaseVol.dat @@ -14,7 +14,7 @@ # update 03.12.2018 - added missing phases: zeoliteP_Ca, chabazite, M075SH, M15SH, zeoliteX, natrolite, zeoliteY # update 08.01.2019 - corrected INFCNA formula and reaction # update 16.01.2019 - fixed a3 parameter from the logK analytical function (wrong converted from A[3]*ln(T) GEMS to -# phreeqc A[3]*log10(T); for phases aded in update update 03.12.2018) +# phreeqc A[3]*log10(T); for phases added in update 03.12.2018) # # for questions contact: Barbara Lothenbach (barbara.lothenbach@empa.ch); G. Dan Miron (dan.miron@psi.ch) diff --git a/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat index 0a05be585..48cead3a5 100644 --- a/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat +++ b/OtherDatabases/PKDLM_BRGM_database_phreeqc_ThermoddemV1.10_06Jun2017.dat @@ -12434,7 +12434,7 @@ References # 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 # 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. # 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR -# 08las Lassin A., 2008, personnal calculations. +# 08las Lassin A., 2008, personal calculations. # 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 # 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. # 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. @@ -12814,7 +12814,7 @@ References # 15bla/vie Blanc, P., Vieillard, P., Gailhanou, H., Gaboreau, S., Gaucher, E.C., Fialips, C.I., Made, B., Giffaut, E., 2015. A generalized model for predicting the thermodynamic properties of clay minerals. American Journal of Science 315, 734-780. # 17bbla Blanc P., 2017 D3E/BGE N 2017-077 (Compte-rendu de reunion), 17 p. # 16bla Blanc P., (2016) Biomore WP1 progress report -# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 17roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted # 07pow/bro Powell, K.J., Brown, P.L., Byrne, R.H., Gadja, T., Hefter, G., Sjoberg, S., Wanner, H., 2007. Chemical speciation of environmentally significant metals with inorganic ligands Part 2 : The Cu[2+]-OH[-], Cl[-], CO[3][2-], SO[4][2-], and PO[4][3-] systems : (IUPAC Technical Report). Pure and applied chemistry, USA. # 00pui Puigdomenech, I., 2000. Thermodynamic data for copper: implications for the corrosion of copper under repository conditions, SKB report. SKB/Swedish Nuclear Fuel and Waste Management, p. 96. # 09xio Xiong, Y., 2009. The aqueous geochemistry of thallium: speciation and solubility of thallium in low temperature systems. Environmental Chemistry 6, 441-451. diff --git a/OtherDatabases/THEREDA_2020_PHRQ.dat b/OtherDatabases/THEREDA_2020_PHRQ.dat index ab7f51603..b0ac7e7ae 100644 --- a/OtherDatabases/THEREDA_2020_PHRQ.dat +++ b/OtherDatabases/THEREDA_2020_PHRQ.dat @@ -1936,7 +1936,7 @@ K+ = K+ # calculation mode: Entered # datatype category: R (Reaction Data) # evaluation data quality, data class, data source: 1, 1, 4 - # data description: Application of the chemcial model of Th(IV); Pu(IV) complex could not be identified by EXAFS + # data description: Application of the chemical model of Th(IV); Pu(IV) complex could not be identified by EXAFS # contrary to the Th(IV) complex (and the Zr(IV) complex Ca3[Zr(OH)6]4+) which could be identified and # characterized by EXAFS measurements # LOGK298 value reference: FEL/NEC2010 @@ -2672,7 +2672,7 @@ PHASES # S298 = 669 J mol-1 K-1, GUI/FAN2003 - # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as decribed in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24 + # pcon description (Al(OH)3(am)): amorphous Al(OH)3 as described in CEMDATA07 original reaction in CEMDATA07 with LOGK298 = 0.24 Al(OH)3(am) 1 Al(OH)3 = +1.00000000 Al(OH)4- -1.00000000 H2O +1.00000000 H+ log_k -13.759 @@ -19892,7 +19892,7 @@ O2 Na+ Mg+2 -0.01709 # Volume: 40 # Page: 980-990 # Doi: 10.1016/j.jct.2008.02.006 -# Puburl: hhttp://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6 +# Puburl: http://www.sciencedirect.com/science/article/pii/S0021961408000426ttp://www.sciencedirect.com/science/article/B6WHM-4RW43BP-3/2/8053c8459b4ca70d64e52142d205fde6 # YOU/BAT1981 # Type: Book @@ -20187,7 +20187,7 @@ O2 Na+ Mg+2 -0.01709 # STE/HOO1944 # Type: Journal # Language: English -# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anormaly at the curie temperature +# Title: The heat capacity of potassium dihydrogen phosphate from 15 to 300K. The anomaly at the curie temperature # Author: Hooley, J. G., Stephenson, C. C. # Pubname: Journal of the American Chemical Society # Year: 1944 diff --git a/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat index 20f07abd7..ea7b39567 100644 --- a/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat +++ b/OtherDatabases/ThermoChimie_PhreeqC_SIT_electron_v10a.dat @@ -3459,7 +3459,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6201,7 +6201,7 @@ SOLUTION_SPECIES -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7659,7 +7659,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10771,7 +10771,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat index 0345012fd..91c37a9e2 100644 --- a/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat +++ b/OtherDatabases/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 -llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 -llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 -llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/ThermoddemV1.10_15Dec2020.dat b/OtherDatabases/ThermoddemV1.10_15Dec2020.dat index f54b52114..bac2673f3 100644 --- a/OtherDatabases/ThermoddemV1.10_15Dec2020.dat +++ b/OtherDatabases/ThermoddemV1.10_15Dec2020.dat @@ -12554,7 +12554,7 @@ References # 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 # 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. # 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR -# 08las Lassin A., 2008, personnal calculations. +# 08las Lassin A., 2008, personal calculations. # 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 # 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. # 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. @@ -12588,7 +12588,7 @@ References # 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR. # 17bbla Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p. # 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry. -# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted # 18nea NEA, 2018. Forthcoming TDB selection on cement minerals # 18sig SIGARRR, 2018. Forthcoming results from the project. # 33dan D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11 diff --git a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat index 20f07abd7..ea7b39567 100644 --- a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat +++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_electron_v10a.dat @@ -3459,7 +3459,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6201,7 +6201,7 @@ SOLUTION_SPECIES -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7659,7 +7659,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10771,7 +10771,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat index c34f5eee0..ce39a40dd 100644 --- a/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat +++ b/OtherDatabases/thermochemie/ThermoChimie_PhreeqC_SIT_oxygen_v10a.dat @@ -3459,7 +3459,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6201,7 +6201,7 @@ SOLUTION_SPECIES -analytic 2.42556E+0 0E+0 -2.24374E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7659,7 +7659,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10771,7 +10771,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat index 844328385..9fad9dabf 100644 --- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_electron_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 #-llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 #-llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 #-llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat index db5f492bc..5b446588d 100644 --- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_Davies_oxygen_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 #-llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 #-llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 #-llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat index 68c80f965..0d812de2d 100644 --- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_electron_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 -llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 -llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 -llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 3.000e- + 1.000Cm+3 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat index 0345012fd..91c37a9e2 100644 --- a/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat +++ b/OtherDatabases/thermochemie/Thermochimie_PhreeqC_eDH_oxygen_v10a.dat @@ -3430,7 +3430,7 @@ SOLUTION_SPECIES 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 -llnl_gamma 5.7 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6692,7 +6692,7 @@ SOLUTION_SPECIES 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 -llnl_gamma 3.4 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -8393,7 +8393,7 @@ SOLUTION_SPECIES 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 -llnl_gamma 5.7 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -11759,7 +11759,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/OtherDatabases/thermochemie/sit.dat b/OtherDatabases/thermochemie/sit.dat index ff94920ab..90697134a 100644 --- a/OtherDatabases/thermochemie/sit.dat +++ b/OtherDatabases/thermochemie/sit.dat @@ -3493,7 +3493,7 @@ SOLUTION_SPECIES -analytic 7.78E+0 0E+0 0E+0 0E+0 0E+0 1.000Eu+3 + 1.000NO3- = Eu(NO3)+2 - log_k 1.210 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.210 #09RAO/TIA1 (Calculated using SIT) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic 1.21E+0 0E+0 0E+0 0E+0 0E+0 @@ -6277,7 +6277,7 @@ SOLUTION_SPECIES -analytic 2.42573E+0 0E+0 -2.2438E+3 0E+0 0E+0 1.000NpO2+2 - 2.000H+ + 2.000H2O = NpO2(OH)2 - log_k -12.210 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.210 #Estimated by correlation with An(VI) in function of ionic radii # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -1.221E+1 0E+0 0E+0 0E+0 0E+0 @@ -7740,7 +7740,7 @@ SOLUTION_SPECIES -analytic 9.73237E+0 0E+0 -9.84603E+2 0E+0 0E+0 1.000Sm+3 - 1.000H+ + 1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.620 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.620 #Original data 07THA/SIN and 96JEN/CHO1 # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -2.62E+0 0E+0 0E+0 0E+0 0E+0 @@ -10648,7 +10648,7 @@ Cm = 1.000Cm+3 + 1.500H2O - 3.000H+ - 0.750O2 Cm2(CO3)3(am) Cm2(CO3)3 = 3.000CO3-2 + 2.000Cm+3 - log_k -33.900 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.900 #estimated in analogy with Ln(III) and Am(III) # delta_h 0.000 #kJ/mol # Enthalpy of formation: #kJ/mol -analytic -3.39E+1 0E+0 0E+0 0E+0 0E+0 diff --git a/PHREEQC_ThermoddemV1.10_15Dec2020.dat b/PHREEQC_ThermoddemV1.10_15Dec2020.dat index 35f3d2b89..e0899d967 100644 --- a/PHREEQC_ThermoddemV1.10_15Dec2020.dat +++ b/PHREEQC_ThermoddemV1.10_15Dec2020.dat @@ -12554,7 +12554,7 @@ References # 08bas/pet Basciano L.C., Peterson R.C. (2008) Amer. Mineral., 93, 853-862 # 08bla Blanc P. (2008) : Thermoddem - Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de fer. Rapport final. Rapport BRGM/RP-56587-FR, 70p. # 08gai Gailhanou H. (2008) : Thermochimie : Acquisition des proprietes thermodynamiques sur une berthierine et revision des donnees sur les mineraux argileux. Rapport final BRGM/RP-56838-FR -# 08las Lassin A., 2008, personnal calculations. +# 08las Lassin A., 2008, personal calculations. # 08per/pok Perfetti E., Pokrovski G., Ballerat-Busserolles K., Majer V., Gibert F. (2008) Densities and heat capacities of aqueous arsenious and arsenic acid solutions to 350 C and 300 bar, and revised thermodynamic properties of As(OH)3(aq), AsO(OH)3(aq) and iron sulfarsenide minerals. Geochimica et Cosmochimica Acta 72, 713-731 # 08sch/lot Schmidt, T., Lothenbach, B., Romer, M., Scrivener, K.L., Rentsch, D., Figi, R. (2008), A thermodynamic and experimental study of the conditions of thaumasite formation, Cement and Concrete Research, 38(3), 337-349. # 08vie Vieillard P., 2008. Estimation des entropies et capacites calorifiques des zeolithes. Rapport CNRS-Hydrasa 2008, 29 p. @@ -12571,7 +12571,7 @@ References # 11bla/las Blanc P., Lassin A. 2011. Thermoddem report 2011 # 11maj/dra Majzlan J, Drahota P, Filippi M, Novak M, Loun J and Grevel K-D 2011. Thermodynamics of Crystalline iron(III) Arsenates Scorodite, Kankite, and Bukovskyite. Goldschmidt 2011 Conference Abstract 1391 # 11pal/ben Palmer, D.A., Benezeth, P., Wesolowski, D.J., 2011. Solubility of Nickel Oxide and Hydroxide in Water, 14th International Conference on the Properties of Water and Steam, pp. 264-269. -# 11par/cor Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilites et limites des codes de calcul via une application. BRGM/RP-60605-FR +# 11par/cor Parmentier M., Corvisier J., Chiquet P., Parra T. et Sterpenich J. 2011. La modelisation geochimique de la reactivite des gaz annexes co-injectes avec le CO2 : possibilities et limites des codes de calcul via une application. BRGM/RP-60605-FR # 11sky Skyllberg, U., 2011. Chemical Speciation of Mercury in Soil and Sediment, Environmental Chemistry and Toxicology of Mercury. John Wiley and Sons, Inc., pp. 219-258. # 11vie/bla Vieillard, P., Blanc, P., Fialips, C.I., Gailhanou, H., Gaboreau, S., 2011. Hydration thermodynamics of the SWy-1 montmorillonite saturated with alkali and alkaline-earth cations: A predictive model. Geochimica et Cosmochimica Acta 75, 5664-5685. doi:10.1016/j.gca.2011.07.014 # 12bla Blanc P., 2012, Mercury associated physical and chemical constants: updating of the THERMODDEM database, IMaHg project, rapport BRGM RP-61299-FR, 32p @@ -12588,7 +12588,7 @@ References # 17abla Blanc P. (2017) Selection de proprietes thermodynamiques pour les principales especes aqueuses et minerales porteuses de thallium. Rapport final. Rapport BRGM 66385-FR. # 17bbla Blanc P. (2017) - Thermoddem : Update for the 2017 version. Report BRGM/RP-66811-FR, 20 p. # 17gai/vie Gailhanou, H., Vieillard, P., Blanc, P., Lassin, A., Denoyel, R., Bloch, E., De Weireld, G., Claret, F., Fialips, C.I., Made, B., Giffaut, E., 2017. Methodology for determining the thermodynamic properties of hydration of Na-smectite considering the energetic contribution of capillary water. Applied Geochemistry. -# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submited +# 18roo/vie Roosz et al., 2017. Thermodynamic properties of C-(A)-S-H and M-S-H phases: results from direct measurements and predictive modelling. Applied Geochemistry, submitted # 18nea NEA, 2018. Forthcoming TDB selection on cement minerals # 18sig SIGARRR, 2018. Forthcoming results from the project. # 33dan D'Ans J., 1933. Die Losegleichgewichte der Systeme der Salze ozeanischer Salzablagerungen. Kaliorschungs Anstalt GmbH, Berlin Verlagsgesellschaft fur Ackerbau MBH, Berlin SW11 diff --git a/SIT/ThermoChimie7d_sit_JUNE_2011.dat b/SIT/ThermoChimie7d_sit_JUNE_2011.dat index 99c2868b6..c1839e393 100644 --- a/SIT/ThermoChimie7d_sit_JUNE_2011.dat +++ b/SIT/ThermoChimie7d_sit_JUNE_2011.dat @@ -4633,7 +4633,7 @@ SOLUTION_SPECIES +1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -8006,7 +8006,7 @@ SOLUTION_SPECIES +1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -13232,7 +13232,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O Cm2(CO3)3(am) Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.9 #estimated in analogy with Ln(III) and Am(III) #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/SIT/ThermoSIT.dat b/SIT/ThermoSIT.dat index 64464a1b9..f368f4453 100644 --- a/SIT/ThermoSIT.dat +++ b/SIT/ThermoSIT.dat @@ -4445,7 +4445,7 @@ SOLUTION_SPECIES +1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -7829,7 +7829,7 @@ SOLUTION_SPECIES +1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -12979,7 +12979,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O Cm2(CO3)3(am) Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.9 #estimated in analogy with Ln(III) and Am(III) #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/SIT/sit-total.txt b/SIT/sit-total.txt index 8b286c1df..e00bda692 100644 --- a/SIT/sit-total.txt +++ b/SIT/sit-total.txt @@ -4448,7 +4448,7 @@ SOLUTION_SPECIES +1.000Sm+3 -1.000H+ +1.000H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -7838,7 +7838,7 @@ SOLUTION_SPECIES +1.000NpO2+2 -2.000H+ +2.000H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii #delta_h kJ/mol # # Enthalpy of formation: kJ/mol @@ -13064,7 +13064,7 @@ CmOHCO3 = -1.000H+ +1.000CO3-2 +1.000Cm+3 +1.000H2O Cm2(CO3)3(am) Cm2(CO3)3 = +3.000CO3-2 +2.000Cm+3 - log_k -33.9 #estimated in analogy wiht Ln(III) and Am(III) + log_k -33.9 #estimated in analogy with Ln(III) and Am(III) #delta_h kJ/mol # # Enthalpy of formation: kJ/mol diff --git a/core10.dat b/core10.dat index 5b147d439..ebe2d7396 100644 --- a/core10.dat +++ b/core10.dat @@ -36,7 +36,7 @@ # HOK+98: http://dx.doi.org/10.1016/S0016-7037(97)00219-6 (C2H6(g), C3H8(g)) # Hovis04: http://dx.doi.org/10.2138/am-2004-0111 (NH4-muscovite molar volume) # HSS95: http://dx.doi.org/10.1016/0016-7037(95)00314-P (55 solutes) -# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earch Sci. Dept, LLNL, Livermore, CA. (H2O(g)) +# Joh90: Johnson, J.W., 1990, Personal calculation, Parameters given provide smooth metastable extrapolation of one-bar steam properties predicted by the Haar et al. (1984) equation of state to temperatures < the saturation temperature (99.632 C): Earth Sci. Dept, LLNL, Livermore, CA. (H2O(g)) # Kel60: http://www.worldcat.org/oclc/693388901 (8 gases) # M13: McColm I. J. (2013) Dictionary of Ceramic Science and Engineering, p.72. (CaUO4 molar volume) # Marion+03: http://dx.doi.org/10.1016/S0016-7037(03)00372-7 (FeOH+) @@ -6821,4 +6821,4 @@ SO2(g) -P_c 77.67 -Omega 0.251 # http://webserver.dmt.upm.es/~isidoro/dat1/eGAS.pdf # Extrapol supcrt92 -# Ref WEP+82, Kel60 \ No newline at end of file +# Ref WEP+82, Kel60 diff --git a/frezchem.dat b/frezchem.dat index 6e6097f5e..fb7c3434d 100644 --- a/frezchem.dat +++ b/frezchem.dat @@ -577,7 +577,7 @@ END # Cold aqueous planetary geochemistry with FREZCHEM: From modeling to the search for life at the limits # Springer, Berlin/Heidelberg. # -#FREZCHEM was later adaped to the present frezchem.dat PHREEQC database by Toner and Sletten (2013): +#FREZCHEM was later adapted to the present frezchem.dat PHREEQC database by Toner and Sletten (2013): # # 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 diff --git a/phreeqc_rates.dat b/phreeqc_rates.dat index bd1eb6782..aa397b643 100644 --- a/phreeqc_rates.dat +++ b/phreeqc_rates.dat @@ -2998,7 +2998,7 @@ Wollastonite -6.97 700 56 0.4 0 0 # # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 # # # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # -# # # The default exchanger X can be used, uncomment the follwing lines +# # # The default exchanger X can be used, uncomment the following lines # # # redefine f_Na in the rate... # # RATES # # Montmorillonite diff --git a/sit.dat b/sit.dat index a14fc99d9..91e80e4ce 100644 --- a/sit.dat +++ b/sit.dat @@ -3433,7 +3433,7 @@ Eu+3 + 2 Malonate-2 = Eu(Malonate)2- -analytic 77.8E-1 00E+0 00E+0 00E+0 00E+0 Eu+3 + NO3- = Eu(NO3)+2 - log_k 1.21 #09RAO/TIA1 (Calculated usig SIT) + log_k 1.21 #09RAO/TIA1 (Calculated using SIT) -analytic 12.1E-1 00E+0 00E+0 00E+0 00E+0 Eu+3 + Nta-3 = Eu(Nta) @@ -5657,7 +5657,7 @@ NpO2+2 - H+ + H2O = NpO2(OH)+ -analytic 24.25568E-1 00E+0 -22.43748E+2 00E+0 00E+0 NpO2+2 - 2 H+ + 2 H2O = NpO2(OH)2 - log_k -12.21 #Estimated by correlation with An(VI) in funciton of ionic radii + log_k -12.21 #Estimated by correlation with An(VI) in function of ionic radii -analytic -12.21E+0 00E+0 00E+0 00E+0 00E+0 NpO2+ - 2 H+ + 2 H2O = NpO2(OH)2- @@ -6924,7 +6924,7 @@ Sm+3 + 2 F- = SmF2+ -analytic 97.32378E-1 00E+0 -98.46041E+1 00E+0 00E+0 Sm+3 - H+ + H4(SiO4) = SmSiO(OH)3+2 - log_k -2.62 #Orginal data 07THA/SIN and 96JEN/CHO1 + log_k -2.62 #Original data 07THA/SIN and 96JEN/CHO1 -analytic -26.2E-1 00E+0 00E+0 00E+0 00E+0 Sn+2 + Cit-3 = Sn(Cit)-