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David Parkhurst 2021-03-11 20:55:06 -07:00
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16
Amm.dat
View File

@ -898,7 +898,7 @@ Calcite
CaCO3 = CO3-2 + Ca+2 CaCO3 = CO3-2 + Ca+2
-log_k -8.48 -log_k -8.48
-delta_h -2.297 kcal -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) -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3)
Aragonite Aragonite
CaCO3 = CO3-2 + Ca+2 CaCO3 = CO3-2 + Ca+2
@ -910,7 +910,7 @@ Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
-log_k -17.09 -log_k -17.09
-delta_h -9.436 kcal -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 -Vm 64.5
Siderite Siderite
FeCO3 = Fe+2 + CO3-2 FeCO3 = Fe+2 + CO3-2
@ -1153,7 +1153,7 @@ H2S(g)
CH4(g) CH4(g)
CH4 = CH4 CH4 = CH4
-log_k -2.8 -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 -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
Amm(g) Amm(g)
Amm = Amm Amm = Amm
@ -1176,7 +1176,7 @@ Ntg(g)
Mtg(g) Mtg(g)
Mtg = Mtg Mtg = Mtg
-log_k -2.8 -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 -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
H2Sg(g) H2Sg(g)
H2Sg = H+ + HSg- 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 * QBrn is the energy of solvation, calculated from W and the pressure dependence of the Born equation,
# W is fitted on measured solution densities. # W is fitted on measured solution densities.
# z is charge of the solute species. # z is charge of the solute species.
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). # Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-Hückel equation: # 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), # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions. # a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1. # For details, consult ref. 1.
# #
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. # 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. 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. # ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
# #
# ============================================================================================= # =============================================================================================

8
OtherDatabases/Concrete_PHR.dat
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@ -117,17 +117,17 @@ CO3-ettringite # Matschei, 2007, tbl 13
C2AH8 # Matschei, fig. 19 C2AH8 # Matschei, fig. 19
Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
-log_k -13.55; -Vm 184 -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 CAH10 # Matschei, fig. 19
CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
-log_k -7.60; -Vm 194 -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 Hydrogarnet_Al # Matschei, 2007, Table 5
(CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
-log_k -20.84; -Vm 150 -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 # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
Hydrogarnet_Fe # Lothenbach 2019 Hydrogarnet_Fe # Lothenbach 2019
@ -137,7 +137,7 @@ Hydrogarnet_Fe # Lothenbach 2019
Hydrogarnet_Si # Matschei, 2007, Table 6 Hydrogarnet_Si # Matschei, 2007, Table 6
Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
-log_k -33.69; -Vm 143 -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 Jennite # CSH2.1. Lothenbach 2019
Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-

8
OtherDatabases/Concrete_PZ.dat
View File

@ -158,23 +158,23 @@ CO3-ettringite # Matschei, 2007, tbl 13
C2AH8 # Matschei, fig. 19 C2AH8 # Matschei, fig. 19
Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O Ca2Al2(OH)10:3H2O = 2 Ca+2 + 2 Al(OH)4- + 2 OH- + 3 H2O
-log_k -13.55; -Vm 184 -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 CAH10 # Matschei, fig. 19
CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O CaAl2(OH)8:6H2O = Ca+2 + 2 Al(OH)4- + 6 H2O
-log_k -7.60; -Vm 194 -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 Hydrogarnet_Al # Matschei, 2007, Table 5
(CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH- (CaO)3Al2O3(H2O)6 = 3 Ca+2 + 2 Al(OH)4- + 4 OH-
-log_k -20.84; -Vm 150 -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 # -delta_h 6.4 kJ # Geiger et al., 2012, AM 97, 1252-1255
Hydrogarnet_Si # Matschei, 2007, Table 6 Hydrogarnet_Si # Matschei, 2007, Table 6
Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH- Ca3Al2Si0.8(OH)15.2 = 3 Ca+2 + 2 Al(OH)4- + 0.8 H4SiO4 + 4 OH-
-log_k -33.69; -Vm 143 -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 Jennite # CSH2.1. Lothenbach 2019
Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4- Ca1.67SiO3.67:2.1H2O + 0.57 H2O = 1.67 Ca+2 + 2.34 OH- + H3SiO4-

18
pitzer.dat
View File

@ -1,5 +1,5 @@
# Pitzer.DAT for calculating pressure dependence of reactions # 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 # molal volumina of aqueous species and of minerals, and
# critical temperatures and pressures of gases used in Peng-Robinson's EOS. # critical temperatures and pressures of gases used in Peng-Robinson's EOS.
# Details are given at the end of this file. # Details are given at the end of this file.
@ -268,7 +268,7 @@ Dolomite
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
log_k -17.09 log_k -17.09
delta_h -9.436 kcal 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 -Vm 64.5
Enstatite Enstatite
MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat 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 T_c 126.2 ; -P_c 33.50 ; -Omega 0.039
Mtg(g) Mtg(g)
Mtg = Mtg 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 T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
H2Sg(g) H2Sg(g)
H2Sg = H+ + HSg- H2Sg = H+ + HSg-
@ -671,7 +671,7 @@ PITZER
Ca+2 CO2 0.183 Ca+2 CO2 0.183
Ca+2 H4SiO4 0.238 # ref. 3 Ca+2 H4SiO4 0.238 # ref. 3
Cl- CO2 -0.005 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 HSO4- -0.003
CO2 K+ 0.051 CO2 K+ 0.051
CO2 Mg+2 0.183 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 * QBrn is the energy of solvation, QBrn is the pressure dependence of the Born equation,
# W is fitted on measured solution densities. # W is fitted on measured solution densities.
# z is charge of the solute species. # z is charge of the solute species.
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic). # Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
# a0 is the ion-size parameter in the extended Debye-Hückel equation: # 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), # f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
# a0 = -gamma x for cations, = 0 for anions. # a0 = -gamma x for cations, = 0 for anions.
# For details, consult ref. 1. # For details, consult ref. 1.
# #
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67. # 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. 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. 3: Appelo, 2015, Appl. Geochem. 55, 62–71.
# http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files # http://www.hydrochemistry.eu/pub/pitzer_db/appendix.zip contains example files
# for the high P,T Pitzer model and improvements for Calcite. # for the high P,T Pitzer model and improvements for Calcite.
# ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113. # ref. 4: Appelo, 2017, Cem. Concr. Res. 101, 102-113.