mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-15 16:18:22 +01:00
Tweaked H+ viscosity in databases, new test cases fig1 and H_HCl_HBr
This commit is contained in:
David Parkhurst
parent
1db6b42f19
commit
c1dd17c7b2
16
Amm.dat
16
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
|
||||
|
||||
12
phreeqc.dat
12
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
|
||||
|
||||
@ -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
|
||||
|
||||
16
pitzer.dat
16
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
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user