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Merge commit 'cb834cf03d9e5efdd62bc54e6eebf390b7b58a15'
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Darth Vader
commit
0a922542ef
@ -1,7 +1,3 @@
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# File 1 = C:\GitPrograms\phreeqc3-1\database\Amm.dat, 22/05/2024 19:38, 1948 lines, 55817 bytes, md5=78b3659799b73ddca128328b6ee7533b
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# Created 22 May 2024 19:55:37
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# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts Amm.dat
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# PHREEQC.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution. Based on:
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# 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.
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# Details are given at the end of this file.
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@ -67,13 +63,13 @@ SOLUTION_SPECIES
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H+ = H+
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-gamma 9 0
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-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
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-dw 9.31e-9 838 16.315 0 2.376 24.01 0
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-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
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# Dw(25 C) dw_T a a2 visc a3 a_v_dif
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# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
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# 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
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# 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.
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
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# 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)
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
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# 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.)
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# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
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# -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)
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@ -176,7 +172,7 @@ F- = F-
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Br- = Br-
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-gamma 3 0
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-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
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-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
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-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
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-dw 2.09e-9 208 3.5 0 0.5737
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Zn+2 = Zn+2
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-gamma 5 0
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@ -1327,7 +1323,17 @@ Pb(OH)2 389
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Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
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-log_k 8.15
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-delta_h -13.99 kcal
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GAS_BINARY_PARAMETERS
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H2O(g) CO2(g) 0.19
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H2O(g) H2S(g) 0.19
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H2O(g) H2Sg(g) 0.19
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H2O(g) CH4(g) 0.49
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H2O(g) Mtg(g) 0.49
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H2O(g) Methane(g) 0.49
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H2O(g) N2(g) 0.49
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H2O(g) Ntg(g) 0.49
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H2O(g) Ethane(g) 0.49
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H2O(g) Propane(g) 0.55
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EXCHANGE_MASTER_SPECIES
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X X-
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EXCHANGE_SPECIES
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@ -1908,10 +1914,11 @@ END
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# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
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# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
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# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
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# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
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# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
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# hard-coded in calc_PR():
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# kij CH4 CO2 H2S N2
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# H2O 0.49 0.19 0.19 0.49
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# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
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# =============================================================================================
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# The molar volumes of solids are entered with
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# -Vm vm cm3/mol
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@ -67,13 +67,13 @@ SOLUTION_SPECIES
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H+ = H+
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-gamma 9 0
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-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
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-dw 9.31e-9 838 16.315 0 2.376 24.01 0
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-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
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# Dw(25 C) dw_T a a2 visc a3 a_v_dif
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# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
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# 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
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# 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.
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
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# 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)
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
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# 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.)
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# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
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# -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)
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@ -176,7 +176,7 @@ F- = F-
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Br- = Br-
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-gamma 3 0
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-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
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-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
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-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
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-dw 2.09e-9 208 3.5 0 0.5737
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Zn+2 = Zn+2
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-gamma 5 0
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@ -1327,7 +1327,17 @@ Pb(OH)2 389
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Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
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-log_k 8.15
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-delta_h -13.99 kcal
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GAS_BINARY_PARAMETERS
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H2O(g) CO2(g) 0.19
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H2O(g) H2S(g) 0.19
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H2O(g) H2Sg(g) 0.19
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H2O(g) CH4(g) 0.49
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H2O(g) Mtg(g) 0.49
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H2O(g) Methane(g) 0.49
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H2O(g) N2(g) 0.49
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H2O(g) Ntg(g) 0.49
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H2O(g) Ethane(g) 0.49
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H2O(g) Propane(g) 0.55
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EXCHANGE_MASTER_SPECIES
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X X-
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EXCHANGE_SPECIES
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@ -1908,10 +1918,11 @@ END
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# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
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# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
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# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
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# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
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# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
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# hard-coded in calc_PR():
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# kij CH4 CO2 H2S N2
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# H2O 0.49 0.19 0.19 0.49
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# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
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# =============================================================================================
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# The molar volumes of solids are entered with
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# -Vm vm cm3/mol
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@ -1,7 +1,3 @@
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# File 1 = C:\GitPrograms\phreeqc3-1\database\phreeqc_rates.dat, 24/05/2024 01:41, 3147 lines, 110328 bytes, md5=7fc916311a573d0ad7ce880f996a9bbf
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# Created 24 May 2024 01:58:45
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# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts phreeqc_rates.dat
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# 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:
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# 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.
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# Details are given at the end of this file.
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@ -67,13 +63,13 @@ SOLUTION_SPECIES
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H+ = H+
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-gamma 9 0
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-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
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-dw 9.31e-9 838 16.315 0 2.376 24.01 0
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-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
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# Dw(25 C) dw_T a a2 visc a3 a_v_dif
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# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
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# 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
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# 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.
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 2.376 for H+)
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# 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)
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
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# 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.)
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# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10, not used in this database.) (a3 = 24.01 for H+, a flag.)
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# -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)
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@ -176,7 +172,7 @@ F- = F-
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Br- = Br-
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-gamma 3 0
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-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
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-viscosity -1.15e-2 -5.75e-2 5.72e-2 1.46e-2 0.116 0.9295 0.82
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-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
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-dw 2.09e-9 208 3.5 0 0.5737
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Zn+2 = Zn+2
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-gamma 5 0
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@ -1327,7 +1323,17 @@ Pb(OH)2 389
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Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O
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-log_k 8.15
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-delta_h -13.99 kcal
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GAS_BINARY_PARAMETERS
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H2O(g) CO2(g) 0.19
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H2O(g) H2S(g) 0.19
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H2O(g) H2Sg(g) 0.19
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H2O(g) CH4(g) 0.49
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H2O(g) Mtg(g) 0.49
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H2O(g) Methane(g) 0.49
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H2O(g) N2(g) 0.49
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H2O(g) Ntg(g) 0.49
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H2O(g) Ethane(g) 0.49
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H2O(g) Propane(g) 0.55
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EXCHANGE_MASTER_SPECIES
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X X-
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EXCHANGE_SPECIES
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@ -3098,10 +3104,11 @@ Wollastonite -6.97 700 56 0.4 0 0
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# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
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# Vm(A) is volume of A, cm3/mol, P is pressure, atm, R is the gas constant, T is Kelvin.
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# Gas-pressures and fugacity coefficients are calculated with Peng-Robinson's EOS.
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# Binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
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# These binary interaction coefficients from Soreide and Whitson, 1992, FPE 77, 217 are
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# hard-coded in calc_PR():
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# kij CH4 CO2 H2S N2
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# H2O 0.49 0.19 0.19 0.49
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# but are overwritten by the data block GAS_BINARY_PARAMETERS of this file.
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# =============================================================================================
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# The molar volumes of solids are entered with
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# -Vm vm cm3/mol
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@ -1,7 +1,3 @@
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# File 1 = C:\GitPrograms\phreeqc3-1\database\pitzer.dat, 22/05/2024 19:46, 1033 lines, 38088 bytes, md5=d70476773ed110a269ebbcaf334f1133
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# Created 22 May 2024 19:49:25
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# C:\3rdParty\lsp\lsp.exe -f2 -k=asis -ts pitzer.dat
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# Pitzer.DAT for calculating temperature and pressure dependence of reactions, and the specific conductance and viscosity of the solution, using
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# diffusion coefficients of species, molal volumina of aqueous species and minerals, and 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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@ -40,13 +36,13 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas
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SOLUTION_SPECIES
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H+ = H+
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-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.57 # for viscosity parameters see ref. 4
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-dw 9.31e-9 823 5.55 0 3.07 24.01 0
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-dw 9.31e-9 838 4.02 -1.836 0.415 24.01 0
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# Dw(25 C) dw_T a a2 visc a3 a_v_dif
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# Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc
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# 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
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# 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.
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 3.07 for H+)
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# 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)
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.415 for H+)
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# 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.)
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# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.)
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# -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))
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@ -107,7 +103,7 @@ B(OH)3 = B(OH)3
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-dw 1.1e-9
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Br- = Br-
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-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
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-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
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-viscosity -6.98e-2 -0.141 1.78e-2 0.159 7.76e-3 6.25e-2 0.859
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-dw 2.09e-9 208 3.5 0 0.5737
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H4SiO4 = H4SiO4
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-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt 2*H2O in a1
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@ -787,6 +783,17 @@ PITZER
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K+ OH- SO4-2 -0.05
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Mg+2 Na+ SO4-2 -0.015
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Na+ OH- SO4-2 -0.009
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GAS_BINARY_PARAMETERS
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H2O(g) CO2(g) 0.19
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H2O(g) H2S(g) 0.19
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H2O(g) H2Sg(g) 0.19
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H2O(g) CH4(g) 0.49
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H2O(g) Mtg(g) 0.49
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H2O(g) Methane(g) 0.49
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H2O(g) N2(g) 0.49
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H2O(g) Ntg(g) 0.49
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H2O(g) Ethane(g) 0.49
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H2O(g) Propane(g) 0.55
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EXCHANGE_MASTER_SPECIES
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X X-
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EXCHANGE_SPECIES
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@ -980,10 +987,11 @@ END
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# PHREEQC adds the pressure term to log_k: -= delta_v * (P - 1) / (2.3RT).
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# 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
|
||||
|
||||
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