Merge commit 'd7ce1e400f98586e0e351cb6d1be8a3c3a280040'

src/phast/PhreeqcRM/database/Amm.dat

@@ -1,7 +1,3 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024  19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
-# Created 22 May 2024 19:55:37
-# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
-
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@@ -67,13 +63,13 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
-#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
+	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
+#	   Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
 # a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 
@@ -176,7 +172,7 @@ F- = F-
 Br- = Br-
 	-gamma 3 0
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
 Zn+2 = Zn+2
 	-gamma 5 0
@@ -1327,7 +1323,17 @@ Pb(OH)2 389
 	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
 	-log_k 8.15
 	-delta_h -13.99 kcal
-
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES
@@ -1908,10 +1914,11 @@ END
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #			 -Vm vm cm3/mol

src/phast/PhreeqcRM/database/phreeqc.dat

@@ -67,13 +67,13 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
-#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
+	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
+#	   Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
 # a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 
@@ -176,7 +176,7 @@ F- = F-
 Br- = Br-
 	-gamma 3 0
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
 Zn+2 = Zn+2
 	-gamma 5 0
@@ -1327,7 +1327,17 @@ Pb(OH)2 389
 	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
 	-log_k 8.15
 	-delta_h -13.99 kcal
-
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES
@@ -1908,10 +1918,11 @@ END
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #			 -Vm vm cm3/mol

src/phast/PhreeqcRM/database/phreeqc_rates.dat

@@ -1,7 +1,3 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024  01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf
-# Created 24 May 2024 01:58:45
-# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat
-
 # PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Augmented with kinetic rates for minerals from compilations. Based on:
 #   diffusion coefficients and molal volumina of aqueous species, solubility and volume of minerals, and critical temperatures and pressures of gases in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@@ -67,13 +63,13 @@ SOLUTION_SPECIES
 H+ = H+
 	-gamma 9 0
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  838   16.315  0   2.376  24.01  0
-#	    Dw(25 C) dw_T  a       a2  visc   a3     a_v_dif
+	-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
+#	   Dw(25 C) dw_T a    a2    visc  a3    a_v_dif
 # Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
 # a3 = -10 ? ka = DH_B * a * mu^a2  (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
 # -3 < a3 < 4 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka)) (Sr+2 in this database)
 
@@ -176,7 +172,7 @@ F- = F-
 Br- = Br-
 	-gamma 3 0
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-	-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
 Zn+2 = Zn+2
 	-gamma 5 0
@@ -1327,7 +1323,17 @@ Pb(OH)2 389
 	Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
 	-log_k 8.15
 	-delta_h -13.99 kcal
-
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES
@@ -3098,10 +3104,11 @@ Wollastonite    -6.97   700             56      0.4     0       0
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #			 -Vm vm cm3/mol

src/phast/PhreeqcRM/database/pitzer.dat

@@ -1,7 +1,3 @@
-# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024  19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133
-# Created 22 May 2024 19:49:25
-# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat
-
 # Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
 #   diffusion coefficients of species, molal volumina of aqueous species and minerals, and critical temperatures and pressures of gases used in Peng-Robinson's EOS.
 # Details are given at the end of this file.
@@ -40,13 +36,13 @@ Ntg         Ntg     0   Ntg             28.0134 # N2 gas
 SOLUTION_SPECIES
 H+ = H+
 	-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
-	-dw 9.31e-9  823   5.55  0  3.07  24.01  0
-#	    Dw(25 C) dw_T  a     a2 visc  a3     a_v_dif
+	-dw 9.31e-9 838 4.02 -1.836 0.415 24.01 0
+#	   Dw(25 C) dw_T  a     a2   visc  a3   a_v_dif
 # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
-# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif
+# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
 
-# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 3.07 for H+)
-# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. (a2 = Vm = 0 for H+, the reference for Vm)
+# For SC, Dw(TK) *=  (viscos_0_tc / viscos)^visc (visc = 0.415 for H+)
+# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
 # a3 = -10 ? ka = DH_B * a * mu^a2 in DHO.  (Define a3 = -10.)
 # -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
 
@@ -107,7 +103,7 @@ B(OH)3 = B(OH)3
 	-dw 1.1e-9
 Br- = Br-
 	-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
-	-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
+	-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
 	-dw 2.09e-9 208 3.5 0 0.5737
 H4SiO4 = H4SiO4
 	-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt  2*H2O in a1
@@ -787,6 +783,17 @@ PITZER
   K+        OH-       SO4-2     -0.05
   Mg+2      Na+       SO4-2     -0.015
   Na+       OH-       SO4-2     -0.009
+GAS_BINARY_PARAMETERS
+H2O(g)  CO2(g)           0.19
+H2O(g)  H2S(g)           0.19
+H2O(g)  H2Sg(g)          0.19
+H2O(g)  CH4(g)           0.49
+H2O(g)  Mtg(g)           0.49
+H2O(g)  Methane(g)       0.49
+H2O(g)  N2(g)            0.49
+H2O(g)  Ntg(g)           0.49
+H2O(g)  Ethane(g)        0.49
+H2O(g)  Propane(g)       0.55
 EXCHANGE_MASTER_SPECIES
 	X X-
 EXCHANGE_SPECIES
@@ -980,10 +987,11 @@ END
 # PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
 #   Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
 # Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
-#   Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
+#   These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
 #    hard-coded in calc_PR():
 #    kij    CH4    CO2    H2S    N2
 #    H2O    0.49   0.19   0.19   0.49
+#    but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
 # =============================================================================================
 # The molar volumes of solids are entered with
 #                         -Vm	vm cm3/mol

src/phast/PhreeqcRM/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/Phreeqc.cpp

@@ -1756,6 +1756,7 @@ Phreeqc::InternalCopy(const Phreeqc* pSrc)
 	b2 = pSrc->b2;
 	b_sum = pSrc->b_sum;
 	R_TK = pSrc->R_TK;
+	gas_binary_parameters = pSrc->gas_binary_parameters;
 	/* input.cpp ------------------------------- */
 	check_line_return = 0;
 	reading_db = FALSE;

src/phast/PhreeqcRM/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/Phreeqc.h

@@ -473,6 +473,7 @@ class Phreeqc
 #endif
 	int calc_gas_pressures(void);
 	int calc_fixed_volume_gas_pressures(void);
+	double calc_gas_binary_parameter(std::string name1, std::string name2) const;
 	int calc_ss_fractions(void);
 	int gammas(LDBLE mu);
 	int gammas_a_f(int i);
@@ -700,6 +701,7 @@ class Phreeqc
 	int read_rate_parameters_svd(void);
 	int read_rate_parameters_hermanska(void);
 	int read_mean_gammas(void);
+	int read_gas_binary_parameters(void);
 	int read_mix(void);
 	int read_entity_mix(std::map<int, cxxMix>& mix_map);
 	//int read_solution_mix(void);
@@ -1674,6 +1676,7 @@ class Phreeqc
 	std::vector<double> x_arg, res_arg, scratch;
 	/* gases.cpp ------------------------------- */
 	LDBLE a_aa_sum, b2, b_sum, R_TK;
+	std::map < std::pair<std::string, std::string>, double > gas_binary_parameters;
 
 	/* input.cpp ------------------------------- */
 	int check_line_return;

src/phast/PhreeqcRM/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/PhreeqcKeywords/Keywords.cpp

@@ -134,6 +134,7 @@ std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_pk"
 std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_svd",          Keywords::KEY_RATE_PARAMETERS_SVD),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("rate_parameters_hermanska",    Keywords::KEY_RATE_PARAMETERS_HERMANSKA),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("mean_gammas",                  Keywords::KEY_MEAN_GAMMAS),
+std::map<const std::string, Keywords::KEYWORDS>::value_type("gas_binary_parameters",        Keywords::KEY_GAS_BINARY_PARAMETERS),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("solution_mix", 	            Keywords::KEY_SOLUTION_MIX),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("mix_solution", 	            Keywords::KEY_SOLUTION_MIX),
 std::map<const std::string, Keywords::KEYWORDS>::value_type("exchange_mix", 	            Keywords::KEY_EXCHANGE_MIX),
@@ -228,7 +229,8 @@ std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_REACTI
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_PK,		    "RATE_PARAMETERS_PK"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_SVD,		    "RATE_PARAMETERS_SVD"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_RATE_PARAMETERS_HERMANSKA,    "RATE_PARAMETERS_HERMANSKA"),
-std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_MEAN_GAMMAS,		            "RATE_MEAN_GAMMAS"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_MEAN_GAMMAS,		            "MEAN_GAMMAS"),
+std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_BINARY_PARAMETERS,		"GAS_BINARY_PARAMETERS"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_SOLUTION_MIX,		            "SOLUTION_MIX"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_EXCHANGE_MIX,		            "EXCHANGE_MIX"),
 std::map<Keywords::KEYWORDS, const std::string>::value_type(Keywords::KEY_GAS_PHASE_MIX,		        "GAS_PHASE_MIX"),

src/phast/PhreeqcRM/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/PhreeqcKeywords/Keywords.h

@@ -80,6 +80,7 @@ class Keywords
 		KEY_RATE_PARAMETERS_SVD,
 		KEY_RATE_PARAMETERS_HERMANSKA,
 		KEY_MEAN_GAMMAS,
+		KEY_GAS_BINARY_PARAMETERS,
 		KEY_SOLUTION_MIX,
 		KEY_EXCHANGE_MIX,
 		KEY_GAS_PHASE_MIX,

src/phast/PhreeqcRM/src/IPhreeqcPhast/IPhreeqc/phreeqcpp/basicsubs.cpp

@@ -420,7 +420,7 @@ calc_SC(void)
 		q = 1 / ((t1 / z_plus + (1 - t1) / z_min) * (z_min + z_plus));
 		sqrt_q = sqrt(q);
 
-		// B1 = relaxtion, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka))
+		// B1 = relaxation, B2 = electrophoresis in ll = (ll0 - B2 * sqrt(mu) / f2(1 + ka)) * (1 - B1 * sqrt(mu) / f1(1 + ka))
 		a = 1.60218e-19 * 1.60218e-19 / (6 * pi);
 		B1 = a / (2 * 8.8542e-12 * eps_r * 1.38066e-23 * tk_x) * q / (1 + sqrt_q) * DH_B * 1e10 * z_plus * z_min;  // DH_B is per Angstrom (*1e10)
 		B2 = a * AVOGADRO / viscos_0 * DH_B * 1e17;  // DH_B per Angstrom (*1e10), viscos in mPa.s (*1e3), B2 in cm2 (*1e4)
@@ -486,8 +486,10 @@ calc_SC(void)
 					//av += 0 * t1;
 				}
 				Dw *= Dw_SC * l_z;
-				if (!a2 || !strcmp(s_x[i]->name, "H+"))
+				if (!a2)
 					t1 = 1;
+				else if (!strcmp(s_x[i]->name, "H+"))
+					t1 = pow(1 + mu_x, a2);
 				else
 				{
 					v0 = calc_vm0(s_x[i]->name, tc_x, 1, 0);