diff --git a/Amm.dat b/Amm.dat index b1d6a9d9..06ac6b41 100644 --- a/Amm.dat +++ b/Amm.dat @@ -63,14 +63,14 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -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(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 -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. -# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# 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) +# 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) # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. @@ -363,10 +363,10 @@ Ca+2 + CO3-2 = CaCO3 -dw 4.46e-10 # complexes: calc'd with the Pikal formula -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435; -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 -gamma 6.0 0 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -Vm 30.19 .010 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 diff --git a/phreeqc.dat b/phreeqc.dat index 81550e9e..eb6e2aa1 100644 --- a/phreeqc.dat +++ b/phreeqc.dat @@ -63,14 +63,14 @@ SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 838 16.315 0.809 2.376 24.01 0 -# Dw(25 C) dw_T a a2 visc a3 a_v_dif + -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(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 -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^2.376 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Debye-Onsager eqn. -# a3 = -10 ? ka = DH_B * a * mu^a2 (Define a3 = -10) (not used in this database.) +# 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) +# 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) # If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT. @@ -373,10 +373,10 @@ Ca+2 + CO3-2 = CaCO3 -dw 4.46e-10 # complexes: calc'd with the Pikal formula -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ - -log_k 11.435; -delta_h -0.871 kcal - -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 + -log_k 10.91; -delta_h 4.38 kcal + -analytic -6.009 3.377e-2 2044 -gamma 6.0 0 - -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt + -Vm 30.19 .010 5.75 -2.78 .308 5.4 -dw 5.06e-10 Ca+2 + SO4-2 = CaSO4 -log_k 2.25 diff --git a/pitzer.dat b/pitzer.dat index 4b40edcb..56a4c755 100644 --- a/pitzer.dat +++ b/pitzer.dat @@ -29,20 +29,20 @@ Sr Sr+2 0 Sr 87.62 # redox-uncoupled gases Hdg Hdg 0 Hdg 2.016 # H2 gas Oxg Oxg 0 Oxg 32 # Oxygen gas -Mtg Mtg 0.0 Mtg 16.032 # CH4 gas -Sg H2Sg 0.0 H2Sg 32.064 # H2S gas +Mtg Mtg 0 Mtg 16.032 # CH4 gas +Sg H2Sg 0 H2Sg 32.064 # H2S gas 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 1.570 # for viscosity parameters see ref. 4 - -dw 9.31e-9 823 5.314 0 3.0 24.01 0 + -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(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 -# For SC, Dw(TK) *= (viscos_0_tc / viscos)^3.0 -# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn. +# 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) # 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))