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David Parkhurst
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16
Amm.dat
16
Amm.dat
@ -898,7 +898,7 @@ Calcite
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CaCO3 = CO3-2 + Ca+2
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-log_k -8.48
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-delta_h -2.297 kcal
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-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
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-analytic 17.118 -0.046528 -3496 # 0 - 250°C, Ellis, 1959, Plummer and Busenberg, 1982
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-Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
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Aragonite
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CaCO3 = CO3-2 + Ca+2
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@ -910,7 +910,7 @@ Dolomite
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CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
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-log_k -17.09
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-delta_h -9.436 kcal
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-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
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-analytic 31.283 -0.0898 -6438 # 25°C: Hemingway and Robie, 1994; 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
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-Vm 64.5
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Siderite
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FeCO3 = Fe+2 + CO3-2
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@ -1153,7 +1153,7 @@ H2S(g)
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CH4(g)
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CH4 = CH4
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-log_k -2.8
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-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
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-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
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-T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
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Amm(g)
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Amm = Amm
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@ -1176,7 +1176,7 @@ Ntg(g)
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Mtg(g)
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Mtg = Mtg
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-log_k -2.8
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-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
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-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
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-T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
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H2Sg(g)
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H2Sg = H+ + HSg-
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@ -1818,14 +1818,14 @@ END
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# W * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
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# W is fitted on measured solution densities.
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# z is charge of the solute species.
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# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
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# a0 is the ion-size parameter in the extended Debye-Hückel equation:
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# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
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# a0 is the ion-size parameter in the extended Debye-Hückel equation:
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# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
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# a0 = -gamma x for cations, = 0 for anions.
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# For details, consult ref. 1.
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#
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# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
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# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
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# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
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# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
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# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
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#
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# =============================================================================================
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@ -117,17 +117,17 @@ CO3-ettringite # Matschei, 2007, tbl 13
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C2AH8 # Matschei, fig. 19
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Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
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-log_k -13.55; -Vm 184
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-analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC
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-analyt -225.37 -0.12380 0 100.522 # 1 - 50 °C
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CAH10 # Matschei, fig. 19
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CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
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-log_k -7.60; -Vm 194
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-delta_h 43.2 # 1 - 20 ºC
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-delta_h 43.2 # 1 - 20 ºC
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Hydrogarnet_Al # Matschei, 2007, Table 5
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(CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
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-log_k -20.84; -Vm 150
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# -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC
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# -analyt -20.64 -0.002 0 0.16 # 5 - 105 °C
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# -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
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Hydrogarnet_Fe # Lothenbach 2019
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@ -137,7 +137,7 @@ Hydrogarnet_Fe # Lothenbach 2019
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Hydrogarnet_Si # Matschei, 2007, Table 6
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Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
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-log_k -33.69; -Vm 143
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-analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC
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-analyt -476.84 -0.2598 0 210.38 # 5 - 85 °C
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Jennite # CSH2.1. Lothenbach 2019
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Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
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@ -158,23 +158,23 @@ CO3-ettringite # Matschei, 2007, tbl 13
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C2AH8 # Matschei, fig. 19
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Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
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-log_k -13.55; -Vm 184
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-analyt -225.37 -0.12380 0 100.522 # 1 - 50 ºC
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-analyt -225.37 -0.12380 0 100.522 # 1 - 50 °C
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CAH10 # Matschei, fig. 19
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CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
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-log_k -7.60; -Vm 194
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-delta_h 43.2 # 1 - 20 ºC
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-delta_h 43.2 # 1 - 20 ºC
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Hydrogarnet_Al # Matschei, 2007, Table 5
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(CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
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-log_k -20.84; -Vm 150
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# -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC
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# -analyt -20.64 -0.002 0 0.16 # 5 - 105 ºC
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# -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
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Hydrogarnet_Si # Matschei, 2007, Table 6
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Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
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-log_k -33.69; -Vm 143
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-analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC
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-analyt -476.84 -0.2598 0 210.38 # 5 - 85 ºC
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Jennite # CSH2.1. Lothenbach 2019
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Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-
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18
pitzer.dat
18
pitzer.dat
@ -1,5 +1,5 @@
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# Pitzer.DAT for calculating pressure dependence of reactions
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# and temperature dependence to 200 °C. With
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# and temperature dependence to 200 °C. With
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# molal volumina of aqueous species and of minerals, and
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# critical temperatures and pressures of gases used in Peng-Robinson's EOS.
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# Details are given at the end of this file.
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@ -268,7 +268,7 @@ Dolomite
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CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
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log_k -17.09
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delta_h -9.436 kcal
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-analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275.
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-analytic -120.63 -0.1051 0 54.509 # 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
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-Vm 64.5
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Enstatite
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MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
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@ -478,7 +478,7 @@ Ntg(g)
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T_c 126.2 ; -P_c 33.50 ; -Omega 0.039
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Mtg(g)
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Mtg = Mtg
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-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
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-analytic 10.44 -7.65e-3 -6669 0 1.014e6 # CH4 solubilities 25 - 100°C
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T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
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H2Sg(g)
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H2Sg = H+ + HSg-
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@ -671,7 +671,7 @@ PITZER
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Ca+2 CO2 0.183
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Ca+2 H4SiO4 0.238 # ref. 3
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Cl- CO2 -0.005
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CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C
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CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C
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CO2 HSO4- -0.003
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CO2 K+ 0.051
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CO2 Mg+2 0.183
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@ -968,15 +968,15 @@ END
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# W * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation,
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# W is fitted on measured solution densities.
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# z is charge of the solute species.
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# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
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# a0 is the ion-size parameter in the extended Debye-Hückel equation:
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# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
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# a0 is the ion-size parameter in the extended Debye-Hückel equation:
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# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
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# a0 = -gamma x for cations, = 0 for anions.
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# For details, consult ref. 1.
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#
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# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
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# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
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# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71.
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# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
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# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
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# ref. 3: Appelo, 2015, Appl. Geochem. 55, 62–71.
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# http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files
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# for the high P,T Pitzer model and improvements for Calcite.
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# ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
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