mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 00:28:23 +01:00
Tony H2S. Amm.dat, phreeqc.dat, pitzer.dat, utf8, updated test cases
This commit is contained in:
David Parkhurst
parent
c1c97a8592
commit
6ea9caf0f2
25
Amm.dat
25
Amm.dat
@ -181,7 +181,7 @@ Ntg = Ntg # N2
|
||||
-Vm 7 # Pray et al., 1952, IEC 44. 1146
|
||||
H2Sg = H2Sg # H2S
|
||||
-dw 2.1e-9
|
||||
-Vm 7.81 2.96 -0.46 # supcrt
|
||||
-Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
|
||||
# aqueous species
|
||||
H2O = OH- + H+
|
||||
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
||||
@ -242,13 +242,20 @@ HS- + H+ = H2S
|
||||
-delta_h -5.30 kcal
|
||||
-analytical -11.17 0.02386 3279.0
|
||||
-dw 2.1e-9
|
||||
-Vm 7.81 2.96 -0.46 # supcrt
|
||||
-Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
|
||||
2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
|
||||
-analytical_expression 10.227 -0.01384 -2200
|
||||
-Vm 36.41 -71.95 0 0 2.58
|
||||
H2Sg = HSg- + H+
|
||||
-log_k -6.994
|
||||
-delta_h 5.30 kcal
|
||||
-analytical 11.17 -0.02386 -3279.0
|
||||
-analytical_expression 11.17 -0.02386 -3279.0
|
||||
-gamma 3.5 0
|
||||
-dw 1.73e-9
|
||||
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
|
||||
2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
|
||||
-analytical_expression 10.227 -0.01384 -2200
|
||||
-Vm 36.41 -71.95 0 0 2.58
|
||||
NO3- + 2 H+ + 2 e- = NO2- + H2O
|
||||
-log_k 28.570
|
||||
-delta_h -43.760 kcal
|
||||
@ -1112,6 +1119,7 @@ Sylvite
|
||||
-delta_h 8.5
|
||||
# -analytic 3.984 0.0 -919.55
|
||||
Vm 37.5
|
||||
# Gases...
|
||||
CO2(g)
|
||||
CO2 = CO2
|
||||
-log_k -1.468
|
||||
@ -1127,8 +1135,6 @@ H2O(g)
|
||||
-P_c 217.60
|
||||
-Omega 0.344
|
||||
-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
|
||||
|
||||
# Gases from LLNL...
|
||||
O2(g)
|
||||
O2 = O2
|
||||
-log_k -2.8983
|
||||
@ -1147,8 +1153,9 @@ N2(g)
|
||||
-T_c 126.2; -P_c 33.50; -Omega 0.039
|
||||
H2S(g)
|
||||
H2S = H+ + HS-
|
||||
-log_k -7.9759
|
||||
-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
|
||||
log_k -7.93
|
||||
-delta_h 9.1
|
||||
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
|
||||
-T_c 373.2; -P_c 88.20; -Omega 0.1
|
||||
CH4(g)
|
||||
CH4 = CH4
|
||||
@ -1180,7 +1187,9 @@ Mtg(g)
|
||||
-T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
|
||||
H2Sg(g)
|
||||
H2Sg = H+ + HSg-
|
||||
-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
|
||||
log_k -7.93
|
||||
-delta_h 9.1
|
||||
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
|
||||
-T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
|
||||
Melanterite
|
||||
FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
|
||||
|
||||
29
phreeqc.dat
29
phreeqc.dat
@ -181,7 +181,7 @@ Ntg = Ntg # N2
|
||||
-Vm 7 # Pray et al., 1952, IEC 44. 1146
|
||||
H2Sg = H2Sg # H2S
|
||||
-dw 2.1e-9
|
||||
-Vm 7.81 2.96 -0.46 # supcrt
|
||||
-Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
|
||||
# aqueous species
|
||||
H2O = OH- + H+
|
||||
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
||||
@ -242,13 +242,20 @@ HS- + H+ = H2S
|
||||
-delta_h -5.30 kcal
|
||||
-analytical -11.17 0.02386 3279.0
|
||||
-dw 2.1e-9
|
||||
-Vm 7.81 2.96 -0.46 # supcrt
|
||||
-Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
|
||||
2H2S = (H2S)2 # activity correction for H2S solubility at high P, T
|
||||
-analytical_expression 10.227 -0.01384 -2200
|
||||
-Vm 36.41 -71.95 0 0 2.58
|
||||
H2Sg = HSg- + H+
|
||||
-log_k -6.994
|
||||
-delta_h 5.30 kcal
|
||||
-analytical 11.17 -0.02386 -3279.0
|
||||
-analytical_expression 11.17 -0.02386 -3279.0
|
||||
-gamma 3.5 0
|
||||
-dw 1.73e-9
|
||||
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
|
||||
2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
|
||||
-analytical_expression 10.227 -0.01384 -2200
|
||||
-Vm 36.41 -71.95 0 0 2.58
|
||||
NO3- + 2 H+ + 2 e- = NO2- + H2O
|
||||
-log_k 28.570
|
||||
-delta_h -43.760 kcal
|
||||
@ -1120,6 +1127,7 @@ Sylvite
|
||||
-delta_h 8.5
|
||||
# -analytic 3.984 0.0 -919.55
|
||||
Vm 37.5
|
||||
# Gases...
|
||||
CO2(g)
|
||||
CO2 = CO2
|
||||
-log_k -1.468
|
||||
@ -1135,8 +1143,6 @@ H2O(g)
|
||||
-P_c 217.60
|
||||
-Omega 0.344
|
||||
-analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6
|
||||
|
||||
# Gases from LLNL...
|
||||
O2(g)
|
||||
O2 = O2
|
||||
-log_k -2.8983
|
||||
@ -1155,8 +1161,9 @@ N2(g)
|
||||
-T_c 126.2; -P_c 33.50; -Omega 0.039
|
||||
H2S(g)
|
||||
H2S = H+ + HS-
|
||||
-log_k -7.9759
|
||||
-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
|
||||
log_k -7.93
|
||||
-delta_h 9.1
|
||||
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
|
||||
-T_c 373.2; -P_c 88.20; -Omega 0.1
|
||||
CH4(g)
|
||||
CH4 = CH4
|
||||
@ -1190,7 +1197,9 @@ Mtg(g)
|
||||
-T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
|
||||
H2Sg(g)
|
||||
H2Sg = H+ + HSg-
|
||||
-analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56
|
||||
log_k -7.93
|
||||
-delta_h 9.1
|
||||
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
|
||||
-T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
|
||||
Melanterite
|
||||
FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2
|
||||
@ -1484,7 +1493,7 @@ SURFACE_SPECIES
|
||||
Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O
|
||||
-log_k 20.62
|
||||
#
|
||||
# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422.
|
||||
# Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research 33, 3413-3422.
|
||||
#
|
||||
Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O ; log_K 4.28
|
||||
Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O ; log_K -3.22
|
||||
@ -1835,7 +1844,7 @@ END
|
||||
# a0 = -gamma x for cations, = 0 for anions.
|
||||
# For details, consult ref. 1.
|
||||
#
|
||||
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49-67.
|
||||
# ref. 1: Appelo, Parkhurst and Post, 2014. Geochim. Cosmochim. Acta 125, 49–67.
|
||||
# ref. 2: Procedures from ref. 1 using data compiled by Laliberté, 2009, J. Chem. Eng. Data 54, 1725.
|
||||
# ref. 3: Appelo, 2017, Cem. Concr. Res. 101, 102-113.
|
||||
#
|
||||
|
||||
22
pitzer.dat
22
pitzer.dat
@ -31,7 +31,7 @@ Sr Sr+2 0 Sr 87.62
|
||||
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 1.0 H2Sg 34.08
|
||||
Sg H2Sg 1.0 H2Sg 34.08 # H2S gas
|
||||
Ntg Ntg 0 Ntg 28.0134 # N2 gas
|
||||
|
||||
SOLUTION_SPECIES
|
||||
@ -103,7 +103,7 @@ Ntg = Ntg # N2
|
||||
-Vm 7 # Pray et al., 1952, IEC 44. 1146
|
||||
H2Sg = H2Sg # H2S
|
||||
-dw 2.1e-9
|
||||
-Vm 7.81 2.96 -0.46 # supcrt
|
||||
-Vm 1.39 28.3 0 -7.22 -0.59 # ref. 1 + Hnedkovsky et al., 1996, JCT 28, 125
|
||||
# aqueous species
|
||||
H2O = OH- + H+
|
||||
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
||||
@ -133,6 +133,9 @@ H2Sg = HSg- + H+
|
||||
-analytical 11.17 -0.02386 -3279.0
|
||||
-dw 1.73e-9
|
||||
-Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt
|
||||
2H2Sg = (H2Sg)2 # activity correction for H2S solubility at high P, T
|
||||
-analytical 10.227 -0.01384 -2200
|
||||
-Vm 36.41 -71.95 0 0 2.58
|
||||
B(OH)3 + H2O = B(OH)4- + H+
|
||||
log_k -9.239
|
||||
delta_h 0 kcal
|
||||
@ -268,7 +271,7 @@ Dolomite
|
||||
CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2
|
||||
log_k -17.09
|
||||
delta_h -9.436 kcal
|
||||
-analytic -120.63 -0.1051 0 54.509 # 50–175°C: Bénézeth et al., 2018, GCA 224, 262-275.
|
||||
-analytic -120.63 -0.1051 0 54.509 # 50–175°C, Bénézeth et al., 2018, GCA 224, 262-275.
|
||||
-Vm 64.5
|
||||
Enstatite
|
||||
MgSiO3 + 2 H+ = - H2O + Mg+2 + H4SiO4 # llnl.dat
|
||||
@ -482,7 +485,7 @@ Mtg(g)
|
||||
T_c 190.6 ; -P_c 45.40 ; -Omega 0.008
|
||||
H2Sg(g)
|
||||
H2Sg = H+ + HSg-
|
||||
-analytic -9.7354e+001 -3.1576e-002 1.8285e+003 3.7440e+001 2.8560e+001
|
||||
-analytic -45.07 -0.02418 0 17.9205 # H2S solubilities, 0 - 300°C, 1 - 987 atm, Jiang et al., 2020, CG 555, 119816
|
||||
T_c 373.2 ; -P_c 88.20 ; -Omega 0.1
|
||||
PITZER
|
||||
-B0
|
||||
@ -671,12 +674,17 @@ PITZER
|
||||
Ca+2 CO2 0.183
|
||||
Ca+2 H4SiO4 0.238 # ref. 3
|
||||
Cl- CO2 -0.005
|
||||
Cl- H2Sg -0.005
|
||||
Cl- (H2Sg)2 -0.005
|
||||
CO2 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C
|
||||
CO2 HSO4- -0.003
|
||||
CO2 K+ 0.051
|
||||
CO2 Mg+2 0.183
|
||||
CO2 Na+ 0.085
|
||||
CO2 SO4-2 0.075 # Rumpf and Maurer, 1993.
|
||||
CO2 SO4-2 0.075 # Rumpf and Maurer, 1993.
|
||||
H2Sg Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
|
||||
H2Sg SO4-2 0 0 0.679
|
||||
(H2Sg)2 Na+ 0.0123 0 0.256
|
||||
H4SiO4 K+ 0.0298 # ref. 3
|
||||
H4SiO4 Li+ 0.143 # ref. 3
|
||||
H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3
|
||||
@ -688,6 +696,10 @@ PITZER
|
||||
Cl- H4SiO4 K+ -0.0153 # ref. 3
|
||||
Cl- H4SiO4 Li+ -0.0196 # ref. 3
|
||||
CO2 Na+ SO4-2 -0.015
|
||||
H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
|
||||
H2Sg Na+ SO4-2 0.157
|
||||
(H2Sg)2 Cl- Na+ 0.0119
|
||||
(H2Sg)2 Na+ SO4-2 -0.167
|
||||
-PSI
|
||||
B(OH)4- Cl- Na+ -0.0073
|
||||
B3O3(OH)4- Cl- Na+ -0.024
|
||||
|
||||
Loading…
x
Reference in New Issue
Block a user