diff --git a/Amm.dat b/Amm.dat index 565ef16a..0df2228a 100644 --- a/Amm.dat +++ b/Amm.dat @@ -898,7 +898,7 @@ Calcite CaCO3 = CO3-2 + Ca+2 -log_k -8.48 -delta_h -2.297 kcal - -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 + -analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 @@ -910,7 +910,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 -log_k -17.09 -delta_h -9.436 kcal - -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. + -analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 @@ -1153,7 +1153,7 @@ 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 @@ -1176,7 +1176,7 @@ 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- @@ -1818,14 +1818,14 @@ 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/OtherDatabases/Concrete_PHR.dat b/OtherDatabases/Concrete_PHR.dat index ded8898f..df26e647 100644 --- a/OtherDatabases/Concrete_PHR.dat +++ b/OtherDatabases/Concrete_PHR.dat @@ -117,17 +117,17 @@ CO3-ettringite # Matschei, 2007, tbl 13 C2AH8 # Matschei, fig. 19 Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O -log_k -13.55; -Vm 184 - -analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 °C CAH10 # Matschei, fig. 19 CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O -log_k -7.60; -Vm 194 - -delta_h 43.2 # 1 - 20 ºC + -delta_h 43.2 # 1 - 20 ºC Hydrogarnet_Al # Matschei, 2007, Table 5 (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- -log_k -20.84; -Vm 150 - # -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 °C # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 Hydrogarnet_Fe # Lothenbach 2019 @@ -137,7 +137,7 @@ Hydrogarnet_Fe # Lothenbach 2019 Hydrogarnet_Si # Matschei, 2007, Table 6 Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- -log_k -33.69; -Vm 143 - -analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 °C Jennite # CSH2.1. Lothenbach 2019 Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- diff --git a/OtherDatabases/Concrete_PZ.dat b/OtherDatabases/Concrete_PZ.dat index 69745ec4..0d2fe960 100644 --- a/OtherDatabases/Concrete_PZ.dat +++ b/OtherDatabases/Concrete_PZ.dat @@ -158,23 +158,23 @@ CO3-ettringite # Matschei, 2007, tbl 13 C2AH8 # Matschei, fig. 19 Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O -log_k -13.55; -Vm 184 - -analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC + -analyt -225.37 -0.12380 0 100.522 # 1 - 50 °C CAH10 # Matschei, fig. 19 CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O -log_k -7.60; -Vm 194 - -delta_h 43.2 # 1 - 20 ºC + -delta_h 43.2 # 1 - 20 ºC Hydrogarnet_Al # Matschei, 2007, Table 5 (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- -log_k -20.84; -Vm 150 - # -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC + # -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255 Hydrogarnet_Si # Matschei, 2007, Table 6 Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- -log_k -33.69; -Vm 143 - -analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC + -analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC Jennite # CSH2.1. Lothenbach 2019 Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- diff --git a/pitzer.dat b/pitzer.dat index a9f55c91..164e107a 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -1,5 +1,5 @@ # Pitzer.DAT for calculating pressure dependence of reactions -# and temperature dependence to 200 °C. With +# and temperature dependence to 200 °C. With # molal volumina of aqueous species and of minerals, and # critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. @@ -268,7 +268,7 @@ Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 log_k -17.09 delta_h -9.436 kcal - -analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275. + -analytic -120.63 -0.1051 0 54.509 # 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275. -Vm 64.5 Enstatite MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat @@ -478,7 +478,7 @@ 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- @@ -671,7 +671,7 @@ 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.