Merge commit '519b2e6b4c364a454a491ad8791473097fbd370c'

This commit is contained in:
Darth Vader 2024-04-18 18:17:13 +00:00
commit 4080dd2f0c
4 changed files with 1466 additions and 60 deletions

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@ -63,14 +63,17 @@ 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 # The dw parameters are defined in ref. 3.
# Dw(25 C) dw_T a a2 visc a3
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
-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(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
# 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.)
# -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.
e- = e-
H2O = H2O
-dw 2.299e-9 -254
@ -141,9 +144,9 @@ CO3-2 = CO3-2
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2
-gamma 5.0 -0.04
-Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2
-dw 1.07e-9 -109 17
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
NO3- = NO3-
-gamma 3.0 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
@ -151,7 +154,7 @@ NO3- = NO3-
-dw 1.90e-9 104 1.11
AmmH+ = AmmH+
-gamma 2.5 0
-Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-dw 1.98e-9 178 3.747 0 1.220
H3BO3 = H3BO3
@ -245,7 +248,7 @@ CO3-2 + 2 H+ = CO2 + H2O
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-log_k 41.071
-delta_h -61.039 kcal
-Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9
SO4-2 + H+ = HSO4-
-log_k 1.988; -delta_h 3.85 kcal
@ -308,10 +311,10 @@ AmmH+ = Amm + H+
# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
AmmH+ + SO4-2 = AmmHSO4-
-gamma 6.54 -0.08
-log_k 1.106; -delta_h 4.30 kcal # 1.1311278E+01 kcal
-Vm 11.35 0 -7.6971 0 3.531 0 7.608 0 0 0.410
-viscosity 0.424 -0.641 0.108 7.3e-3 -3.39e-2 1.724 0.758
-dw 1.35e-9 500 12.50 3.0
-log_k 1.106; -delta_h 4.30 kcal
-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748
-dw 1.35e-9 500 12.50 3.0 -1
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -409,16 +412,16 @@ Mg+2 + SO4-2 = MgSO4
-gamma 0 0.20
-log_k 2.42; -delta_h 19.0 kJ
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 14.19 -24.43 -30.57 0 1.194 0 0 0 0 0
-viscosity -0.5787 0.8305 0 0.2147 -1.06e-4 1.202 0
-Vm 8.65 -10.21 29.58 -18.60 1.061
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696
-dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047
-log_k 0.52; -delta_h -13.6 kJ
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0
-viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0
-dw 0.99e-9 -200 17 4 1.1758
-Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3
-dw 0.845e-9 -200 8.0 0 0.965
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.10 kcal
@ -438,8 +441,8 @@ Mg+2 + F- = MgF+
Na+ + OH- = NaOH
-log_k -10 # remove this complex
Na+ + HCO3- = NaHCO3
-log_k -0.06; -delta_h 23 kJ
-gamma 0 0.1
-log_k -0.06; -delta_h 21 kJ
-gamma 0 0.2
-Vm 7.95 0 0 0 0.609
-viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10
@ -447,9 +450,9 @@ Na+ + SO4-2 = NaSO4-
-gamma 5.5 0
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604
-viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0
-dw 1.13e-9 -98 13.13 0.627 0.6047
-Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325
-viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208
-dw 1.13e-9 -23 8.50 0.392 0.521
Na+ + HPO4-2 = NaHPO4-
-log_k 0.29
-gamma 5.4 0
@ -466,9 +469,9 @@ K+ + SO4-2 = KSO4-
-gamma 5.4 0.19
-log_k 0.6; -delta_h -10.4 kJ
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2
-viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224
-dw 0.85e-9 200 10.66 0 1.80
-Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919
-viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690
-dw 0.90e-9 63 8.48 0 1.80
K+ + HPO4-2 = KHPO4-
-log_k 0.29
-gamma 5.4 0
@ -2014,7 +2017,7 @@ Pyrolusite
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
200 SAVE moles * SOLN_VOL
-end
Albite_PK # Palandri and Kharaka, 2004
10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
20 put(affinity, -99, 1) # store value in memory

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@ -63,14 +63,17 @@ 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 # The dw parameters are defined in ref. 3.
# Dw(25 C) dw_T a a2 visc a3
# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^2.353
-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(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
# 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.)
# -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.
e- = e-
H2O = H2O
-dw 2.299e-9 -254
@ -141,9 +144,9 @@ CO3-2 = CO3-2
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
SO4-2 = SO4-2
-gamma 5.0 -0.04
-Vm -7.77 43.17 141.1 -42.45 3.794 1.40e-2 0 100.9 -5.713e-2 1.011e-4 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.7887 0.813 1.86e-3 1.27e-3 -1.38e-2 4.668 -9.86e-2
-dw 1.07e-9 -109 17
-Vm -7.77 43.17 176 -51.45 3.794 0 42.99 -541 -0.145 0.45 # with analytical_expressions for log K of NaSO4-, KSO4- & MgSO4, 0 - 200 oC
-viscosity -0.30 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
NO3- = NO3-
-gamma 3.0 0
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
@ -151,7 +154,7 @@ NO3- = NO3-
-dw 1.90e-9 104 1.11
#AmmH+ = AmmH+
# -gamma 2.5 0
# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
# -viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
# -dw 1.98e-9 178 3.747 0 1.220
H3BO3 = H3BO3
@ -245,7 +248,7 @@ CO3-2 + 2 H+ = CO2 + H2O
CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O
-log_k 41.071
-delta_h -61.039 kcal
-Vm .01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-Vm 9.01 -1.11 0 -1.85 -1.50 # Hnedkovsky et al., 1996, JCT 28, 125
-dw 1.85e-9
SO4-2 + H+ = HSO4-
-log_k 1.988; -delta_h 3.85 kcal
@ -298,7 +301,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
-log_k 119.077
-delta_h -187.055 kcal
-gamma 2.5 0
-Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
-viscosity 9.9e-2 -0.159 1.36e-2 6.51e-3 3.21e-2 0.972
-dw 1.98e-9 178 3.747 0 1.220
@ -317,10 +320,11 @@ NH4+ = NH3 + H+
# -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1
#AmmH+ + SO4-2 = AmmHSO4-
NH4+ + SO4-2 = NH4SO4-
-log_k 1.106; -delta_h 4.30 kcal # 1.1311278E+01 kcal
-Vm 11.35 0 -7.6971 0 3.531 0 7.608 0 0 0.410
-viscosity 0.424 -0.641 0.108 7.3e-3 -3.39e-2 1.724 0.758
-dw 1.35e-9 500 12.50 3.0
-gamma 6.54 -0.08
-log_k 1.106; -delta_h 4.30 kcal
-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
-viscosity 0.24 0 0 3.3e-3 -0.10 0.528 0.748
-dw 1.35e-9 500 12.50 3.0 -1
H3BO3 = H2BO3- + H+
-log_k -9.24
-delta_h 3.224 kcal
@ -418,16 +422,16 @@ Mg+2 + SO4-2 = MgSO4
-gamma 0 0.20
-log_k 2.42; -delta_h 19.0 kJ
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 14.19 -24.43 -30.57 0 1.194 0 0 0 0 0
-viscosity -0.5787 0.8305 0 0.2147 -1.06e-4 1.202 0
-Vm 8.65 -10.21 29.58 -18.60 1.061
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.70e-3 0.696
-dw 4.45e-10
SO4-2 + MgSO4 = Mg(SO4)2-2
-gamma 7 0.047
-log_k 0.52; -delta_h -13.6 kJ
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
-Vm 27.34 -30 -26.79 0 1.75e-2 0 0.4148 -0.6003 0 0
-viscosity -6.34e-2 5e-4 -5.09e-2 0.1974 1.65e-2 1.568 0
-dw 0.99e-9 -200 17 4 1.1758
-Vm -8.14 -62.20 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
-viscosity -0.169 5e-4 -5.69e-2 0.110 2.03e-3 2.027 -1e-3
-dw 0.845e-9 -200 8.0 0 0.965
Mg+2 + PO4-3 = MgPO4-
-log_k 6.589
-delta_h 3.10 kcal
@ -447,8 +451,8 @@ Mg+2 + F- = MgF+
Na+ + OH- = NaOH
-log_k -10 # remove this complex
Na+ + HCO3- = NaHCO3
-log_k -0.06; -delta_h 23 kJ
-gamma 0 0.1
-log_k -0.06; -delta_h 21 kJ
-gamma 0 0.2
-Vm 7.95 0 0 0 0.609
-viscosity -4e-2 -2.717 1.67e-5
-dw 6.73e-10
@ -456,9 +460,9 @@ Na+ + SO4-2 = NaSO4-
-gamma 5.5 0
-log_k 0.6; -delta_h -14.4 kJ
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
-Vm 1e-5 20.45 0 -3.75 2.433 0 6.106 0 -1.05e-2 0.6604
-viscosity -1.045 1.215 2.32e-4 4.82e-2 2.67e-2 1.634 0
-dw 1.13e-9 -98 13.13 0.627 0.6047
-Vm 1.99 -10.78 21.88 -12.70 1.601 5 32.38 501 1.565e-2 0.2325
-viscosity 0.20 -5.93e-2 -4.0e-4 8.46e-3 1.78e-3 2.308 -0.208
-dw 1.13e-9 -23 8.50 0.392 0.521
Na+ + HPO4-2 = NaHPO4-
-log_k 0.29
-gamma 5.4 0
@ -475,9 +479,9 @@ K+ + SO4-2 = KSO4-
-gamma 5.4 0.19
-log_k 0.6; -delta_h -10.4 kJ
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
-Vm 1e-5 -30 -113.5 21.88 1.5 0 114.0 0 -0.1241 2.281e-2
-viscosity -0.4572 0.7833 7e-4 -1.014 4.60e-3 0.5757 -0.224
-dw 0.85e-9 200 10.66 0 1.80
-Vm 13.48 -18.03 61.74 -19.60 2.046 5.4 -17.32 0 0.1522 1.919
-viscosity -1.0 1.06 1e-4 -0.464 3.78e-2 0.539 -0.690
-dw 0.90e-9 63 8.48 0 1.80
K+ + HPO4-2 = KHPO4-
-log_k 0.29
-gamma 5.4 0
@ -2026,7 +2030,7 @@ Pyrolusite
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
200 SAVE moles * SOLN_VOL
-end
Albite_PK # Palandri and Kharaka, 2004
10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Albite") : if affinity < parm(1) then SAVE 0 : END
20 put(affinity, -99, 1) # store value in memory

View File

@ -36,12 +36,17 @@ 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 # The dw parameters are # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.0
-dw 9.31e-9 823 5.314 0 3.0 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
# 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.
# 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))
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
e- = e-
H2O = H2O
-dw 2.299e-9 -254
@ -90,9 +95,9 @@ CO3-2 = CO3-2
-viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754
-dw 0.955e-9 -60 2.257 0.1022 0.4136
SO4-2 = SO4-2
-Vm -7.77 43.17 141.1 -42.45 3.794 0.3377 -2.6556 352.2 1.647e-3 0.3786
-viscosity -1.11e-2 0.1534 1.72e-2 4.45e-4 2.03e-2 2.986 0.248
-dw 1.07e-9 -68 0.3946 0.9106 0.8941
-Vm -7.77 43.17 176 -51.45 3.794 0 4.97 20.5 -5.77e-2 0.45
-viscosity -4.10e-2 0.1735 1.308e-2 2.16e-4 2.83e-2 3.375 0.210
-dw 1.07e-9 -63 0.397 0.982 1.01
B(OH)3 = B(OH)3
-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
-dw 1.1e-9