mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
synced 2025-12-16 08:38:23 +01:00
Merge commit 'b27777460b923f047497dcfe78b622c74cf2f0bb'
This commit is contained in:
Darth Vader
commit
bed50e7725
@ -43,8 +43,8 @@ N NO3- 0 N 14.0067
|
|||||||
N(+5) NO3- 0 NO3
|
N(+5) NO3- 0 NO3
|
||||||
N(+3) NO2- 0 NO2
|
N(+3) NO2- 0 NO2
|
||||||
N(0) N2 0 N
|
N(0) N2 0 N
|
||||||
#N(-3) NH4+ 0 NH4 14.0067
|
#N(-3) NH4+ 0 NH4 14.0067
|
||||||
Amm AmmH+ 0 AmmH 17.031
|
Amm AmmH+ 0 AmmH 17.031
|
||||||
B H3BO3 0 B 10.81
|
B H3BO3 0 B 10.81
|
||||||
P PO4-3 2 P 30.9738
|
P PO4-3 2 P 30.9738
|
||||||
F F- 0 F 18.9984
|
F F- 0 F 18.9984
|
||||||
@ -62,12 +62,13 @@ Oxg Oxg 0 Oxg 32 # O2 gas
|
|||||||
Mtg Mtg 0 Mtg 16.032 # CH4 gas
|
Mtg Mtg 0 Mtg 16.032 # CH4 gas
|
||||||
Sg H2Sg 0 H2Sg 32.064 # H2S gas
|
Sg H2Sg 0 H2Sg 32.064 # H2S gas
|
||||||
Ntg Ntg 0 Ntg 28.0134 # N2 gas
|
Ntg Ntg 0 Ntg 28.0134 # N2 gas
|
||||||
|
|
||||||
SOLUTION_SPECIES
|
SOLUTION_SPECIES
|
||||||
H+ = H+
|
H+ = H+
|
||||||
-gamma 9 0
|
-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
|
-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 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(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
|
# 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
|
||||||
|
|
||||||
@ -112,7 +113,7 @@ Sr+2 = Sr+2
|
|||||||
-gamma 5.26 0.121
|
-gamma 5.26 0.121
|
||||||
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
||||||
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
||||||
-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
|
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
|
||||||
Ba+2 = Ba+2
|
Ba+2 = Ba+2
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
-gamma 4 0.153 # Barite solubility
|
-gamma 4 0.153 # Barite solubility
|
||||||
@ -159,7 +160,7 @@ AmmH+ = AmmH+
|
|||||||
-gamma 2.5 0
|
-gamma 2.5 0
|
||||||
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
-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
|
-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 1.22
|
-dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
H3BO3 = H3BO3
|
H3BO3 = H3BO3
|
||||||
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
||||||
-dw 1.1e-9
|
-dw 1.1e-9
|
||||||
@ -300,19 +301,23 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
|
|||||||
-delta_h -312.13 kcal
|
-delta_h -312.13 kcal
|
||||||
-Vm 7 # Pray et al., 1952, IEC 44 1146
|
-Vm 7 # Pray et al., 1952, IEC 44 1146
|
||||||
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
||||||
|
#NO3- + 10 H+ + 8 e- = AmmH+ + 3 H2O
|
||||||
|
# -log_k 119.077
|
||||||
|
# -delta_h -187.055 kcal
|
||||||
|
# -gamma 2.5 0
|
||||||
|
# -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-9 203 1.47 2.644 6.81e-2
|
||||||
AmmH+ = Amm + H+
|
AmmH+ = Amm + H+
|
||||||
|
#NH4+ = NH3 + H+
|
||||||
-log_k -9.252
|
-log_k -9.252
|
||||||
-delta_h 12.48 kcal
|
-delta_h 12.48 kcal
|
||||||
-analytic 0.6322 -0.001225 -2835.76
|
-analytic 0.6322 -0.001225 -2835.76
|
||||||
-Vm 6.69 2.8 3.58 -2.88 1.43
|
-Vm 6.69 2.8 3.58 -2.88 1.43
|
||||||
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
|
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
|
||||||
-dw 2.28e-9
|
-dw 2.28e-9
|
||||||
#NO3- + 10 H+ + 8 e- = AmmH+ + 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
|
|
||||||
AmmH+ + SO4-2 = AmmHSO4-
|
AmmH+ + SO4-2 = AmmHSO4-
|
||||||
|
#NH4+ + SO4-2 = NH4SO4-
|
||||||
-gamma 6.54 -0.08
|
-gamma 6.54 -0.08
|
||||||
-log_k 1.106; -delta_h 4.3 kcal
|
-log_k 1.106; -delta_h 4.3 kcal
|
||||||
-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
|
-Vm -3.23 0 -68.42 0 -14.27 0 68.51 0 -0.4099 0.2339
|
||||||
@ -669,7 +674,7 @@ H4SiO4 = H3SiO4- + H+
|
|||||||
-delta_h 6.12 kcal
|
-delta_h 6.12 kcal
|
||||||
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
|
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
|
||||||
-gamma 4 0
|
-gamma 4 0
|
||||||
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1
|
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
|
||||||
H4SiO4 = H2SiO4-2 + 2 H+
|
H4SiO4 = H2SiO4-2 + 2 H+
|
||||||
-log_k -23
|
-log_k -23
|
||||||
-delta_h 17.6 kcal
|
-delta_h 17.6 kcal
|
||||||
@ -1236,6 +1241,8 @@ CH4(g)
|
|||||||
-T_c 190.6; -P_c 45.4; -Omega 0.008
|
-T_c 190.6; -P_c 45.4; -Omega 0.008
|
||||||
Amm(g)
|
Amm(g)
|
||||||
Amm = Amm
|
Amm = Amm
|
||||||
|
#NH3(g)
|
||||||
|
# NH3 = NH3
|
||||||
-log_k 1.7966
|
-log_k 1.7966
|
||||||
-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
|
-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
|
||||||
-T_c 405.6; -P_c 111.3; -Omega 0.25
|
-T_c 405.6; -P_c 111.3; -Omega 0.25
|
||||||
@ -1345,6 +1352,7 @@ EXCHANGE_SPECIES
|
|||||||
# -gamma 9.0 0
|
# -gamma 9.0 0
|
||||||
|
|
||||||
AmmH+ + X- = AmmHX
|
AmmH+ + X- = AmmHX
|
||||||
|
# NH4+ + X- = NH4X
|
||||||
-log_k 0.6
|
-log_k 0.6
|
||||||
-gamma 2.5 0
|
-gamma 2.5 0
|
||||||
-delta_h -2.4 # Laudelout et al., 1968
|
-delta_h -2.4 # Laudelout et al., 1968
|
||||||
@ -1583,7 +1591,6 @@ HCl H+ 1 Cl- 1
|
|||||||
H2SO4 H+ 2 SO4-2 1
|
H2SO4 H+ 2 SO4-2 1
|
||||||
HBr H+ 1 Br- 1
|
HBr H+ 1 Br- 1
|
||||||
|
|
||||||
|
|
||||||
RATES
|
RATES
|
||||||
|
|
||||||
###########
|
###########
|
||||||
@ -1657,7 +1664,7 @@ K-feldspar
|
|||||||
1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
|
1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
|
||||||
2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
|
2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
|
||||||
3 REM PARM(2) = Adjusts lab rate to field rate
|
3 REM PARM(2) = Adjusts lab rate to field rate
|
||||||
4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
|
4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
|
||||||
5 REM K-Feldspar parameters
|
5 REM K-Feldspar parameters
|
||||||
10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
|
10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
|
||||||
20 RESTORE 10
|
20 RESTORE 10
|
||||||
|
|||||||
@ -67,8 +67,8 @@ SOLUTION_SPECIES
|
|||||||
H+ = H+
|
H+ = H+
|
||||||
-gamma 9 0
|
-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
|
-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 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(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
|
# 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
|
||||||
|
|
||||||
@ -113,7 +113,7 @@ Sr+2 = Sr+2
|
|||||||
-gamma 5.26 0.121
|
-gamma 5.26 0.121
|
||||||
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
||||||
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
||||||
-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
|
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
|
||||||
Ba+2 = Ba+2
|
Ba+2 = Ba+2
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
-gamma 4 0.153 # Barite solubility
|
-gamma 4 0.153 # Barite solubility
|
||||||
@ -156,11 +156,11 @@ NO3- = NO3-
|
|||||||
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
||||||
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
|
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
|
||||||
-dw 1.9e-9 104 1.11
|
-dw 1.9e-9 104 1.11
|
||||||
#AmmH+ = AmmH+
|
# AmmH+ = AmmH+
|
||||||
# -gamma 2.5 0
|
# -gamma 2.5 0
|
||||||
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
# -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
|
# -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
|
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
H3BO3 = H3BO3
|
H3BO3 = H3BO3
|
||||||
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
||||||
-dw 1.1e-9
|
-dw 1.1e-9
|
||||||
@ -307,8 +307,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
|||||||
-gamma 2.5 0
|
-gamma 2.5 0
|
||||||
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
-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
|
-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 1.22
|
-dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
|
|
||||||
#AmmH+ = Amm + H+
|
#AmmH+ = Amm + H+
|
||||||
NH4+ = NH3 + H+
|
NH4+ = NH3 + H+
|
||||||
-log_k -9.252
|
-log_k -9.252
|
||||||
@ -317,11 +316,6 @@ NH4+ = NH3 + H+
|
|||||||
-Vm 6.69 2.8 3.58 -2.88 1.43
|
-Vm 6.69 2.8 3.58 -2.88 1.43
|
||||||
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
|
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
|
||||||
-dw 2.28e-9
|
-dw 2.28e-9
|
||||||
#NO3- + 10 H+ + 8 e- = AmmH+ + 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
|
|
||||||
#AmmH+ + SO4-2 = AmmHSO4-
|
#AmmH+ + SO4-2 = AmmHSO4-
|
||||||
NH4+ + SO4-2 = NH4SO4-
|
NH4+ + SO4-2 = NH4SO4-
|
||||||
-gamma 6.54 -0.08
|
-gamma 6.54 -0.08
|
||||||
@ -680,7 +674,7 @@ H4SiO4 = H3SiO4- + H+
|
|||||||
-delta_h 6.12 kcal
|
-delta_h 6.12 kcal
|
||||||
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
|
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
|
||||||
-gamma 4 0
|
-gamma 4 0
|
||||||
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1
|
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
|
||||||
H4SiO4 = H2SiO4-2 + 2 H+
|
H4SiO4 = H2SiO4-2 + 2 H+
|
||||||
-log_k -23
|
-log_k -23
|
||||||
-delta_h 17.6 kcal
|
-delta_h 17.6 kcal
|
||||||
@ -1670,7 +1664,7 @@ K-feldspar
|
|||||||
1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
|
1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
|
||||||
2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
|
2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
|
||||||
3 REM PARM(2) = Adjusts lab rate to field rate
|
3 REM PARM(2) = Adjusts lab rate to field rate
|
||||||
4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
|
4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
|
||||||
5 REM K-Feldspar parameters
|
5 REM K-Feldspar parameters
|
||||||
10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
|
10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
|
||||||
20 RESTORE 10
|
20 RESTORE 10
|
||||||
|
|||||||
@ -44,7 +44,7 @@ N(+5) NO3- 0 N
|
|||||||
N(+3) NO2- 0 N
|
N(+3) NO2- 0 N
|
||||||
N(0) N2 0 N
|
N(0) N2 0 N
|
||||||
N(-3) NH4+ 0 N 14.0067
|
N(-3) NH4+ 0 N 14.0067
|
||||||
#Amm AmmH+ 0 AmmH 17.031
|
#Amm AmmH+ 0 AmmH 17.031
|
||||||
B H3BO3 0 B 10.81
|
B H3BO3 0 B 10.81
|
||||||
P PO4-3 2 P 30.9738
|
P PO4-3 2 P 30.9738
|
||||||
F F- 0 F 18.9984
|
F F- 0 F 18.9984
|
||||||
@ -67,8 +67,8 @@ SOLUTION_SPECIES
|
|||||||
H+ = H+
|
H+ = H+
|
||||||
-gamma 9 0
|
-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
|
-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 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(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
|
# 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
|
||||||
|
|
||||||
@ -113,7 +113,7 @@ Sr+2 = Sr+2
|
|||||||
-gamma 5.26 0.121
|
-gamma 5.26 0.121
|
||||||
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
||||||
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
||||||
-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
|
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
|
||||||
Ba+2 = Ba+2
|
Ba+2 = Ba+2
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
-gamma 4 0.153 # Barite solubility
|
-gamma 4 0.153 # Barite solubility
|
||||||
@ -156,11 +156,11 @@ NO3- = NO3-
|
|||||||
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
|
||||||
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
|
-viscosity 8.37e-2 -0.458 1.54e-2 0.34 1.79e-2 5.02e-2 0.7381
|
||||||
-dw 1.9e-9 104 1.11
|
-dw 1.9e-9 104 1.11
|
||||||
#AmmH+ = AmmH+
|
# AmmH+ = AmmH+
|
||||||
# -gamma 2.5 0
|
# -gamma 2.50
|
||||||
# -Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
# -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
|
# -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
|
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
H3BO3 = H3BO3
|
H3BO3 = H3BO3
|
||||||
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
-Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt
|
||||||
-dw 1.1e-9
|
-dw 1.1e-9
|
||||||
@ -203,7 +203,7 @@ Mtg = Mtg # CH4
|
|||||||
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
|
-Vm 9.01 -1.11 0 -1.85 -1.5 # Hnedkovsky et al., 1996, JCT 28, 125
|
||||||
-dw 1.85e-9
|
-dw 1.85e-9
|
||||||
Ntg = Ntg # N2
|
Ntg = Ntg # N2
|
||||||
-Vm 7 # Pray et al., 1952, IEC 44 1146
|
-Vm 7 # Pray et al., 1952, IEC 44, 1146
|
||||||
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
-dw 1.96e-9 -90 # Cadogan et al. 2014, JCED 59, 519
|
||||||
H2Sg = H2Sg # H2S
|
H2Sg = H2Sg # H2S
|
||||||
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
|
-Vm 1.39 28.3 0 -7.22 -0.59 # Hnedkovsky et al., 1996, JCT 28, 125
|
||||||
@ -307,8 +307,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
|||||||
-gamma 2.5 0
|
-gamma 2.5 0
|
||||||
-Vm 5.35 2.345 3.72 -2.88 1.55 2.5 -4.54 217 2.344e-2 0.569
|
-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
|
-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 1.22
|
-dw 1.98e-9 203 1.47 2.644 6.81e-2
|
||||||
|
|
||||||
#AmmH+ = Amm + H+
|
#AmmH+ = Amm + H+
|
||||||
NH4+ = NH3 + H+
|
NH4+ = NH3 + H+
|
||||||
-log_k -9.252
|
-log_k -9.252
|
||||||
@ -317,11 +316,6 @@ NH4+ = NH3 + H+
|
|||||||
-Vm 6.69 2.8 3.58 -2.88 1.43
|
-Vm 6.69 2.8 3.58 -2.88 1.43
|
||||||
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
|
-viscosity 0.08 0 0 7.82e-3 -0.134 -0.986
|
||||||
-dw 2.28e-9
|
-dw 2.28e-9
|
||||||
#NO3- + 10 H+ + 8 e- = AmmH+ + 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
|
|
||||||
#AmmH+ + SO4-2 = AmmHSO4-
|
#AmmH+ + SO4-2 = AmmHSO4-
|
||||||
NH4+ + SO4-2 = NH4SO4-
|
NH4+ + SO4-2 = NH4SO4-
|
||||||
-gamma 6.54 -0.08
|
-gamma 6.54 -0.08
|
||||||
@ -1248,7 +1242,7 @@ CH4(g)
|
|||||||
#Amm(g)
|
#Amm(g)
|
||||||
# Amm = Amm
|
# Amm = Amm
|
||||||
NH3(g)
|
NH3(g)
|
||||||
NH3 = NH3
|
NH3 = NH3
|
||||||
-log_k 1.7966
|
-log_k 1.7966
|
||||||
-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
|
-analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192
|
||||||
-T_c 405.6; -P_c 111.3; -Omega 0.25
|
-T_c 405.6; -P_c 111.3; -Omega 0.25
|
||||||
@ -1575,27 +1569,27 @@ SURFACE_SPECIES
|
|||||||
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
|
Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69
|
||||||
|
|
||||||
MEAN_GAMMAS
|
MEAN_GAMMAS
|
||||||
CaCl2 Ca+2 1 Cl- 2
|
CaCl2 Ca+2 1 Cl- 2
|
||||||
CaSO4 Ca+2 1 SO4-2 1
|
CaSO4 Ca+2 1 SO4-2 1
|
||||||
CaCO3 Ca+2 1 CO3-2 1
|
CaCO3 Ca+2 1 CO3-2 1
|
||||||
Ca(OH)2 Ca+2 1 OH- 2
|
Ca(OH)2 Ca+2 1 OH- 2
|
||||||
MgCl2 Mg+2 1 Cl- 2
|
MgCl2 Mg+2 1 Cl- 2
|
||||||
MgSO4 Mg+2 1 SO4-2 1
|
MgSO4 Mg+2 1 SO4-2 1
|
||||||
MgCO3 Mg+2 1 CO3-2 1
|
MgCO3 Mg+2 1 CO3-2 1
|
||||||
Mg(OH)2 Mg+2 1 OH- 2
|
Mg(OH)2 Mg+2 1 OH- 2
|
||||||
NaCl Na+ 1 Cl- 1
|
NaCl Na+ 1 Cl- 1
|
||||||
Na2SO4 Na+ 2 SO4-2 1
|
Na2SO4 Na+ 2 SO4-2 1
|
||||||
NaHCO3 Na+ 1 HCO3- 1
|
NaHCO3 Na+ 1 HCO3- 1
|
||||||
Na2CO3 Na+ 2 CO3-2 1
|
Na2CO3 Na+ 2 CO3-2 1
|
||||||
NaOH Na+ 1 OH- 1
|
NaOH Na+ 1 OH- 1
|
||||||
KCl K+ 1 Cl- 1
|
KCl K+ 1 Cl- 1
|
||||||
K2SO4 K+ 2 SO4-2 1
|
K2SO4 K+ 2 SO4-2 1
|
||||||
HCO3 K+ 1 HCO3- 1
|
HCO3 K+ 1 HCO3- 1
|
||||||
K2CO3 K+ 2 CO3-2 1
|
K2CO3 K+ 2 CO3-2 1
|
||||||
KOH K+ 1 OH- 1
|
KOH K+ 1 OH- 1
|
||||||
HCl H+ 1 Cl- 1
|
HCl H+ 1 Cl- 1
|
||||||
H2SO4 H+ 2 SO4-2 1
|
H2SO4 H+ 2 SO4-2 1
|
||||||
HBr H+ 1 Br- 1
|
HBr H+ 1 Br- 1
|
||||||
|
|
||||||
RATES
|
RATES
|
||||||
|
|
||||||
@ -1670,7 +1664,7 @@ K-feldspar
|
|||||||
1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
|
1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1
|
||||||
2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
|
2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar
|
||||||
3 REM PARM(2) = Adjusts lab rate to field rate
|
3 REM PARM(2) = Adjusts lab rate to field rate
|
||||||
4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
|
4 REM temp corr: from A&P, p. 162: E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281)
|
||||||
5 REM K-Feldspar parameters
|
5 REM K-Feldspar parameters
|
||||||
10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
|
10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3
|
||||||
20 RESTORE 10
|
20 RESTORE 10
|
||||||
@ -2524,7 +2518,7 @@ Labradorite -7.87 42.1 0.626 -10.91 45.2 -30 0 0
|
|||||||
Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0
|
Bytownite -5.85 29.3 1.018 -9.82 31.5 -30 0 0
|
||||||
Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0
|
Anorthite -3.5 16.6 1.411 -9.12 17.8 -30 0 0
|
||||||
#
|
#
|
||||||
K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 14
|
K-feldspar -10.06 51.7 0.5 -12.41 38 -21.2 94.1 -0.823 # Table 15
|
||||||
#
|
#
|
||||||
Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18
|
Nepheline -2.73 62.9 1.13 -8.56 65.4 -10.76 37.8 -0.2 # Table 18
|
||||||
Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2
|
Leucite -6 132.2 0.7 -9.2 75.5 -10.66 56.6 -0.2
|
||||||
@ -2902,48 +2896,39 @@ Wollastonite -6.97 700 56 0.4 0 0
|
|||||||
# END
|
# END
|
||||||
|
|
||||||
# RATES
|
# RATES
|
||||||
# Quartz_Rimstidt_Barnes
|
# Quartz_Rimstidt
|
||||||
# #1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683
|
# #1 rem Specific rate k = 10^-13.34 mol/m2/s (25 C), Ea = 74 kJ/mol, Rimstidt, 2015, GCA 167, 195
|
||||||
# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
|
# 5 REM PARMS: 1 affinity, 2 m^2/mol, 3 roughness, 4 exponent
|
||||||
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
|
# 10 if parm(1) = 1 then affinity = 1 else affinity = 1 - SR("Quartz") : if affinity < parm(1) then SAVE 0 : END
|
||||||
# 20 rate = 10^-(13.7 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, MSA Rev. 29, 259
|
# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) * (1 + 1500*tot("Na")) # salt correction, Dove and Rimstidt, 1994, MSA Rev. 29, 259
|
||||||
|
# 20 rate = 10^-(13.3 + 4700 * (1 / 298 - 1 / TK)) + 11.2e3 * act("Na+")^0.33 * act("OH-")^0.44 * exp(-71.6/(8.314e-3 * TK)) # salt correction, Rimstidt, 2015, GCA 167, 195
|
||||||
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
|
# 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
|
||||||
# 40 SAVE area * rate * affinity * TIME
|
# 40 SAVE area * rate * affinity * TIME
|
||||||
# -end
|
# -end
|
||||||
|
|
||||||
# USE solution 1
|
# USE solution 1
|
||||||
# KINETICS 1
|
# KINETICS 1
|
||||||
# Quartz_Rimstidt_Barnes
|
# Quartz_Rimstidt
|
||||||
# -formula SiO2
|
# -formula SiO2
|
||||||
# -parms 0 6 1 0.67
|
# -parms 0 6 1 0.67
|
||||||
# -time 0.1 10*1 year
|
# -time 0.1 10*1 year
|
||||||
# USER_GRAPH 3
|
# USER_GRAPH 3
|
||||||
# -headings H Rimstidt.et.al
|
# -headings H Rimstidt
|
||||||
# END
|
# END
|
||||||
|
|
||||||
# SOLUTION 1
|
# SOLUTION 1
|
||||||
# pH 7 charge; Na 30; Cl 30
|
# pH 7 charge; Na 1; Cl 1
|
||||||
# KINETICS 1
|
# KINETICS 1
|
||||||
# Quartz_Svd
|
# Quartz_Rimstidt
|
||||||
# -formula SiO2
|
# -formula SiO2
|
||||||
# -parms 0 6 1 0.67
|
# -parms 0 6 1 0.67
|
||||||
# -time 0.1 10*1 year
|
# -time 0.1 10*1 year
|
||||||
# USER_GRAPH 3
|
# USER_GRAPH 3
|
||||||
# -headings H Sverdup_NaCl
|
# -headings H Rimstidt_1.mM.NaCl
|
||||||
# END
|
|
||||||
|
|
||||||
# USE solution 1
|
|
||||||
# KINETICS 1
|
|
||||||
# Quartz_Rimstidt_Barnes
|
|
||||||
# -formula SiO2
|
|
||||||
# -parms 0 6 1 0.67
|
|
||||||
# -time 0.1 10*1 year
|
|
||||||
# USER_GRAPH 3
|
|
||||||
# -headings H Rimstidt.et.al._NaCl
|
|
||||||
# END
|
# END
|
||||||
|
|
||||||
# # Example input file for calculating kinetic dissolution of Montmorillonite,
|
# # Example input file for calculating kinetic dissolution of Montmorillonite,
|
||||||
# # a solid solution with exchangeable cations reacting fast
|
# # a solid solution with exchangeable cations reacting fast;
|
||||||
# # their ratios are related to the changing solution composition,
|
# # their ratios are related to the changing solution composition,
|
||||||
# # and their amounts are connected to the kinetic reacting TOT layer.
|
# # and their amounts are connected to the kinetic reacting TOT layer.
|
||||||
# #
|
# #
|
||||||
@ -2982,7 +2967,7 @@ Wollastonite -6.97 700 56 0.4 0 0
|
|||||||
# EXCHANGE_MASTER_SPECIES
|
# EXCHANGE_MASTER_SPECIES
|
||||||
# X_montm_mg X_montm_mg-0.34
|
# X_montm_mg X_montm_mg-0.34
|
||||||
# EXCHANGE_SPECIES
|
# EXCHANGE_SPECIES
|
||||||
# # The Gapon formulation is easiest...
|
# # The Gapon formulation is easiest, with constants from Montmorillonite(Mg..) in PHASES
|
||||||
# X_montm_mg-0.34 = X_montm_mg-0.34
|
# X_montm_mg-0.34 = X_montm_mg-0.34
|
||||||
# 0.34 Na+ + X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 #
|
# 0.34 Na+ + X_montm_mg-0.34 = Na0.34X_montm_mg; log_k -3.411 # 0 #
|
||||||
# 0.34 K+ + X_montm_mg-0.34 = K0.34X_montm_mg; log_k -2.83 # 0.581 #
|
# 0.34 K+ + X_montm_mg-0.34 = K0.34X_montm_mg; log_k -2.83 # 0.581 #
|
||||||
@ -2991,13 +2976,13 @@ Wollastonite -6.97 700 56 0.4 0 0
|
|||||||
|
|
||||||
# # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX
|
# # # The divalent cations have rather low log_k, cf. A&P, p.254, log_k Ca0.5X ~ log_k KX
|
||||||
# # # uncomment the following lines to see the effect...
|
# # # uncomment the following lines to see the effect...
|
||||||
# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.73
|
# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -2.86
|
||||||
# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83
|
# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -2.83
|
||||||
# # # also adapt the log_k`s of the solids...
|
# # # also adapt the log_k`s of the solids...
|
||||||
# # PHASES
|
# # PHASES
|
||||||
# # Montmorillonite(MgMg)
|
# # Montmorillonite(MgMg)
|
||||||
# # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4
|
# # Mg0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.510Mg+2 + 4H4SiO4
|
||||||
# # log_k 2.73
|
# # log_k 2.86
|
||||||
# # Montmorillonite(MgCa)
|
# # Montmorillonite(MgCa)
|
||||||
# # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4
|
# # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4
|
||||||
# # log_k 2.83
|
# # log_k 2.83
|
||||||
@ -3008,8 +2993,8 @@ Wollastonite -6.97 700 56 0.4 0 0
|
|||||||
# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10
|
# # 0.17 Mg+2 + X_montm_mg-0.34 = Mg0.17X_montm_mg; log_k -3.708e10
|
||||||
# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10
|
# # 0.17 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10
|
||||||
# # # write the Gaines-Thomas formulas...
|
# # # write the Gaines-Thomas formulas...
|
||||||
# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 #
|
# # 0.34 Mg+2 + 2 X_montm_mg-0.34 = Mg0.34X_montm_mg2 ; log_k -7.416 # -0.297 #
|
||||||
# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 #
|
# # 0.34 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 #
|
||||||
|
|
||||||
# # # The default exchanger X can be used, uncomment the follwing lines
|
# # # The default exchanger X can be used, uncomment the follwing lines
|
||||||
# # # redefine f_Na in the rate...
|
# # # redefine f_Na in the rate...
|
||||||
@ -3021,7 +3006,7 @@ Wollastonite -6.97 700 56 0.4 0 0
|
|||||||
# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
|
# # 20 rate = RATE_HERMANSKA("Montmorillonite") / f_Na
|
||||||
# # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
|
# # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0
|
||||||
# # 40 SAVE area * rate * affinity * TIME
|
# # 40 SAVE area * rate * affinity * TIME
|
||||||
# # -end
|
# # -end
|
||||||
# # # adapt log_k`s of the solids with default exchanger X:
|
# # # adapt log_k`s of the solids with default exchanger X:
|
||||||
# # PHASES
|
# # PHASES
|
||||||
# # Montmorillonite(MgK)
|
# # Montmorillonite(MgK)
|
||||||
|
|||||||
@ -40,8 +40,8 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas
|
|||||||
SOLUTION_SPECIES
|
SOLUTION_SPECIES
|
||||||
H+ = H+
|
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
|
-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 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(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
|
# 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
|
||||||
|
|
||||||
@ -79,7 +79,7 @@ Ca+2 = Ca+2
|
|||||||
Sr+2 = Sr+2
|
Sr+2 = Sr+2
|
||||||
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
-Vm -1.57e-2 -10.15 10.18 -2.36 0.86 5.26 0.859 -27 -4.1e-3 1.97
|
||||||
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
|
||||||
-dw 0.794e-9 160 0.68 0.767 1e-9 0.912
|
-dw 0.794e-9 149 0.805 1.961 1e-9 0.7876
|
||||||
Ba+2 = Ba+2
|
Ba+2 = Ba+2
|
||||||
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
|
-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
|
||||||
-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
|
-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
|
||||||
@ -195,7 +195,7 @@ Mg+2 + CO3-2 = MgCO3
|
|||||||
H4SiO4 = H3SiO4- + H+
|
H4SiO4 = H3SiO4- + H+
|
||||||
-log_k -9.83; -delta_h 6.12 kcal
|
-log_k -9.83; -delta_h 6.12 kcal
|
||||||
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
|
-analytic -302.3724 -0.050698 15669.69 108.18466 -1119669
|
||||||
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt H2O in a1
|
-Vm 7.94 1.0881 5.3224 -2.824 1.4767 # supcrt + H2O in a1
|
||||||
H4SiO4 = H2SiO4-2 + 2 H+
|
H4SiO4 = H2SiO4-2 + 2 H+
|
||||||
-log_k -23; -delta_h 17.6 kcal
|
-log_k -23; -delta_h 17.6 kcal
|
||||||
-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
|
-analytic -294.0184 -0.07265 11204.49 108.18466 -1119669
|
||||||
@ -515,277 +515,277 @@ H2Sg(g)
|
|||||||
T_c 373.2; -P_c 88.2; -Omega 0.1
|
T_c 373.2; -P_c 88.2; -Omega 0.1
|
||||||
PITZER
|
PITZER
|
||||||
-B0
|
-B0
|
||||||
B(OH)4- K+ 0.035
|
B(OH)4- K+ 0.035
|
||||||
B(OH)4- Na+ -0.0427
|
B(OH)4- Na+ -0.0427
|
||||||
B3O3(OH)4- K+ -0.13
|
B3O3(OH)4- K+ -0.13
|
||||||
B3O3(OH)4- Na+ -0.056
|
B3O3(OH)4- Na+ -0.056
|
||||||
B4O5(OH)4-2 K+ -0.022
|
B4O5(OH)4-2 K+ -0.022
|
||||||
B4O5(OH)4-2 Na+ -0.11
|
B4O5(OH)4-2 Na+ -0.11
|
||||||
Ba+2 Br- 0.31455 0 0 -0.33825E-3
|
Ba+2 Br- 0.31455 0 0 -0.33825E-3
|
||||||
Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3
|
Ba+2 Cl- 0.5268 0 0 0 0 4.75e4 # ref. 3
|
||||||
Ba+2 OH- 0.17175
|
Ba+2 OH- 0.17175
|
||||||
Br- H+ 0.196 0 0 -2.049E-4
|
Br- H+ 0.196 0 0 -2.049E-4
|
||||||
Br- K+ 0.0569 0 0 7.39E-4
|
Br- K+ 0.0569 0 0 7.39E-4
|
||||||
Br- Li+ 0.1748 0 0 -1.819E-4
|
Br- Li+ 0.1748 0 0 -1.819E-4
|
||||||
Br- Mg+2 0.4327 0 0 -5.625E-5
|
Br- Mg+2 0.4327 0 0 -5.625E-5
|
||||||
Br- Na+ 0.0973 0 0 7.692E-4
|
Br- Na+ 0.0973 0 0 7.692E-4
|
||||||
Br- Sr+2 0.331125 0 0 -0.32775E-3
|
Br- Sr+2 0.331125 0 0 -0.32775E-3
|
||||||
Ca+2 Br- 0.3816 0 0 -5.2275E-4
|
Ca+2 Br- 0.3816 0 0 -5.2275E-4
|
||||||
Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3
|
Ca+2 Cl- 0.3159 0 0 -3.27e-4 1.4e-7 # ref. 3
|
||||||
Ca+2 HCO3- 0.4
|
Ca+2 HCO3- 0.4
|
||||||
Ca+2 HSO4- 0.2145
|
Ca+2 HSO4- 0.2145
|
||||||
Ca+2 OH- -0.1747
|
Ca+2 OH- -0.1747
|
||||||
Ca+2 SO4-2 0 # ref. 3
|
Ca+2 SO4-2 0 # ref. 3
|
||||||
CaB(OH)4+ Cl- 0.12
|
CaB(OH)4+ Cl- 0.12
|
||||||
Cl- Fe+2 0.335925
|
Cl- Fe+2 0.335925
|
||||||
Cl- H+ 0.1775 0 0 -3.081E-4
|
Cl- H+ 0.1775 0 0 -3.081E-4
|
||||||
Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3
|
Cl- K+ 0.04808 -758.48 -4.7062 0.010072 -3.7599e-6 # ref. 3
|
||||||
Cl- Li+ 0.1494 0 0 -1.685E-4
|
Cl- Li+ 0.1494 0 0 -1.685E-4
|
||||||
Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3
|
Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3
|
||||||
Cl- MgB(OH)4+ 0.16
|
Cl- MgB(OH)4+ 0.16
|
||||||
Cl- MgOH+ -0.1
|
Cl- MgOH+ -0.1
|
||||||
Cl- Mn+2 0.327225
|
Cl- Mn+2 0.327225
|
||||||
Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3
|
Cl- Na+ 7.534e-2 9598.4 35.48 -5.8731e-2 1.798e-5 -5e5 # ref. 3
|
||||||
Cl- Sr+2 0.2858 0 0 0.717E-3
|
Cl- Sr+2 0.2858 0 0 0.717E-3
|
||||||
CO3-2 K+ 0.1488 0 0 1.788E-3
|
CO3-2 K+ 0.1488 0 0 1.788E-3
|
||||||
CO3-2 Na+ 0.0399 0 0 1.79E-3
|
CO3-2 Na+ 0.0399 0 0 1.79E-3
|
||||||
Fe+2 HSO4- 0.4273
|
Fe+2 HSO4- 0.4273
|
||||||
Fe+2 SO4-2 0.2568
|
Fe+2 SO4-2 0.2568
|
||||||
H+ HSO4- 0.2065
|
H+ HSO4- 0.2065
|
||||||
H+ SO4-2 0.0298
|
H+ SO4-2 0.0298
|
||||||
HCO3- K+ 0.0296 0 0 0.996E-3
|
HCO3- K+ 0.0296 0 0 0.996E-3
|
||||||
HCO3- Mg+2 0.329
|
HCO3- Mg+2 0.329
|
||||||
HCO3- Na+ -0.018 # ref. 3 new -analytic for calcite
|
HCO3- Na+ -0.018 # ref. 3 + new -analytic for calcite
|
||||||
HCO3- Sr+2 0.12
|
HCO3- Sr+2 0.12
|
||||||
HSO4- K+ -0.0003
|
HSO4- K+ -0.0003
|
||||||
HSO4- Mg+2 0.4746
|
HSO4- Mg+2 0.4746
|
||||||
HSO4- Na+ 0.0454
|
HSO4- Na+ 0.0454
|
||||||
K+ OH- 0.1298
|
K+ OH- 0.1298
|
||||||
K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3
|
K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3
|
||||||
Li+ OH- 0.015
|
Li+ OH- 0.015
|
||||||
Li+ SO4-2 0.136275 0 0 0.5055E-3
|
Li+ SO4-2 0.136275 0 0 0.5055E-3
|
||||||
Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3
|
Mg+2 SO4-2 0.2135 -951 0 -2.34e-2 2.28e-5 # ref. 3
|
||||||
Mn+2 SO4-2 0.2065
|
Mn+2 SO4-2 0.2065
|
||||||
Na+ OH- 0.0864 0 0 7E-4
|
Na+ OH- 0.0864 0 0 7E-4
|
||||||
Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3
|
Na+ SO4-2 2.73e-2 0 -5.8 9.89e-3 0 -1.563e5 # ref. 3
|
||||||
SO4-2 Sr+2 0.2 0 0 -2.9E-3
|
SO4-2 Sr+2 0.2 0 0 -2.9E-3
|
||||||
-B1
|
-B1
|
||||||
B(OH)4- K+ 0.14
|
B(OH)4- K+ 0.14
|
||||||
B(OH)4- Na+ 0.089
|
B(OH)4- Na+ 0.089
|
||||||
B3O3(OH)4- Na+ -0.91
|
B3O3(OH)4- Na+ -0.91
|
||||||
B4O5(OH)4-2 Na+ -0.4
|
B4O5(OH)4-2 Na+ -0.4
|
||||||
Ba+2 Br- 1.56975 0 0 6.78E-3
|
Ba+2 Br- 1.56975 0 0 6.78E-3
|
||||||
Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3
|
Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3
|
||||||
Ba+2 OH- 1.2
|
Ba+2 OH- 1.2
|
||||||
Br- H+ 0.3564 0 0 4.467E-4
|
Br- H+ 0.3564 0 0 4.467E-4
|
||||||
Br- K+ 0.2212 0 0 17.4E-4
|
Br- K+ 0.2212 0 0 17.4E-4
|
||||||
Br- Li+ 0.2547 0 0 6.636E-4
|
Br- Li+ 0.2547 0 0 6.636E-4
|
||||||
Br- Mg+2 1.753 0 0 3.8625E-3
|
Br- Mg+2 1.753 0 0 3.8625E-3
|
||||||
Br- Na+ 0.2791 0 0 10.79E-4
|
Br- Na+ 0.2791 0 0 10.79E-4
|
||||||
Br- Sr+2 1.7115 0 0 6.5325E-3
|
Br- Sr+2 1.7115 0 0 6.5325E-3
|
||||||
Ca+2 Br- 1.613 0 0 6.0375E-3
|
Ca+2 Br- 1.613 0 0 6.0375E-3
|
||||||
Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3
|
Ca+2 Cl- 1.614 0 0 7.63e-3 -8.19e-7 # ref. 3
|
||||||
Ca+2 HCO3- 2.977 # ref. 3 new -analytic for calcite
|
Ca+2 HCO3- 2.977 # ref. 3 + new -analytic for calcite
|
||||||
Ca+2 HSO4- 2.53
|
Ca+2 HSO4- 2.53
|
||||||
Ca+2 OH- -0.2303
|
Ca+2 OH- -0.2303
|
||||||
Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3
|
Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3
|
||||||
Cl- Fe+2 1.53225
|
Cl- Fe+2 1.53225
|
||||||
Cl- H+ 0.2945 0 0 1.419E-4
|
Cl- H+ 0.2945 0 0 1.419E-4
|
||||||
Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3
|
Cl- K+ 0.2168 0 -6.895 2.262e-2 -9.293e-6 -1e5 # ref. 3
|
||||||
Cl- Li+ 0.3074 0 0 5.366E-4
|
Cl- Li+ 0.3074 0 0 5.366E-4
|
||||||
Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3
|
Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3
|
||||||
Cl- MgOH+ 1.658
|
Cl- MgOH+ 1.658
|
||||||
Cl- Mn+2 1.55025
|
Cl- Mn+2 1.55025
|
||||||
Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3
|
Cl- Na+ 0.2769 1.377e4 46.8 -6.9512e-2 2e-5 -7.4823e5 # ref. 3
|
||||||
Cl- Sr+2 1.667 0 0 2.8425E-3
|
Cl- Sr+2 1.667 0 0 2.8425E-3
|
||||||
CO3-2 K+ 1.43 0 0 2.051E-3
|
CO3-2 K+ 1.43 0 0 2.051E-3
|
||||||
CO3-2 Na+ 1.389 0 0 2.05E-3
|
CO3-2 Na+ 1.389 0 0 2.05E-3
|
||||||
Fe+2 HSO4- 3.48
|
Fe+2 HSO4- 3.48
|
||||||
Fe+2 SO4-2 3.063
|
Fe+2 SO4-2 3.063
|
||||||
H+ HSO4- 0.5556
|
H+ HSO4- 0.5556
|
||||||
HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3
|
HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3
|
||||||
HCO3- Mg+2 0.6072
|
HCO3- Mg+2 0.6072
|
||||||
HCO3- Na+ 0 # ref. 3 new -analytic for calcite
|
HCO3- Na+ 0 # ref. 3 + new -analytic for calcite
|
||||||
HSO4- K+ 0.1735
|
HSO4- K+ 0.1735
|
||||||
HSO4- Mg+2 1.729
|
HSO4- Mg+2 1.729
|
||||||
HSO4- Na+ 0.398
|
HSO4- Na+ 0.398
|
||||||
K+ OH- 0.32
|
K+ OH- 0.32
|
||||||
K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3
|
K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3
|
||||||
Li+ OH- 0.14
|
Li+ OH- 0.14
|
||||||
Li+ SO4-2 1.2705 0 0 1.41E-3
|
Li+ SO4-2 1.2705 0 0 1.41E-3
|
||||||
Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3
|
Mg+2 SO4-2 3.367 -5.78e3 0 -1.48e-1 1.576e-4 # ref. 3
|
||||||
Mn+2 SO4-2 2.9511
|
Mn+2 SO4-2 2.9511
|
||||||
Na+ OH- 0.253 0 0 1.34E-4
|
Na+ OH- 0.253 0 0 1.34E-4
|
||||||
Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3
|
Na+ SO4-2 0.956 2.663e3 0 1.158e-2 0 -3.194e5 # ref. 3
|
||||||
SO4-2 Sr+2 3.1973 0 0 27e-3
|
SO4-2 Sr+2 3.1973 0 0 27e-3
|
||||||
-B2
|
-B2
|
||||||
Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3
|
Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3
|
||||||
Ca+2 OH- -5.72
|
Ca+2 OH- -5.72
|
||||||
Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3
|
Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3
|
||||||
Fe+2 SO4-2 -42
|
Fe+2 SO4-2 -42
|
||||||
HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 new -analytic for calcite
|
HCO3- Na+ 8.22 0 0 -0.049 # ref. 3 + new -analytic for calcite
|
||||||
Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3
|
Mg+2 SO4-2 -32.45 0 -3.236e3 21.812 -1.8859e-2 # ref. 3
|
||||||
Mn+2 SO4-2 -40
|
Mn+2 SO4-2 -40.0
|
||||||
SO4-2 Sr+2 -54.24 0 0 -0.42
|
SO4-2 Sr+2 -54.24 0 0 -0.42
|
||||||
-C0
|
-C0
|
||||||
B(OH)4- Na+ 0.0114
|
B(OH)4- Na+ 0.0114
|
||||||
Ba+2 Br- -0.0159576
|
Ba+2 Br- -0.0159576
|
||||||
Ba+2 Cl- -0.143 -114.5 # ref. 3
|
Ba+2 Cl- -0.143 -114.5 # ref. 3
|
||||||
Br- Ca+2 -0.00257
|
Br- Ca+2 -0.00257
|
||||||
Br- H+ 0.00827 0 0 -5.685E-5
|
Br- H+ 0.00827 0 0 -5.685E-5
|
||||||
Br- K+ -0.0018 0 0 -7.004E-5
|
Br- K+ -0.0018 0 0 -7.004E-5
|
||||||
Br- Li+ 0.0053 0 0 -2.813E-5
|
Br- Li+ 0.0053 0 0 -2.813E-5
|
||||||
Br- Mg+2 0.00312
|
Br- Mg+2 0.00312
|
||||||
Br- Na+ 0.00116 0 0 -9.3E-5
|
Br- Na+ 0.00116 0 0 -9.3E-5
|
||||||
Br- Sr+2 0.00122506
|
Br- Sr+2 0.00122506
|
||||||
Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3
|
Ca+2 Cl- 1.4e-4 -57 -0.098 -7.83e-4 7.18e-7 # ref. 3
|
||||||
Ca+2 SO4-2 0.114 # ref. 3
|
Ca+2 SO4-2 0.114 # ref. 3
|
||||||
Cl- Fe+2 -0.00860725
|
Cl- Fe+2 -0.00860725
|
||||||
Cl- H+ 0.0008 0 0 6.213E-5
|
Cl- H+ 0.0008 0 0 6.213E-5
|
||||||
Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3
|
Cl- K+ -7.88e-4 91.27 0.58643 -1.298e-3 4.9567e-7 # ref. 3
|
||||||
Cl- Li+ 0.00359 0 0 -4.52E-5
|
Cl- Li+ 0.00359 0 0 -4.52E-5
|
||||||
Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3
|
Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3
|
||||||
Cl- Mn+2 -0.0204972
|
Cl- Mn+2 -0.0204972
|
||||||
Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3
|
Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3
|
||||||
Cl- Sr+2 -0.0013
|
Cl- Sr+2 -0.0013
|
||||||
CO3-2 K+ -0.0015
|
CO3-2 K+ -0.0015
|
||||||
CO3-2 Na+ 0.0044
|
CO3-2 Na+ 0.0044
|
||||||
Fe+2 SO4-2 0.0209
|
Fe+2 SO4-2 0.0209
|
||||||
H+ SO4-2 0.0438
|
H+ SO4-2 0.0438
|
||||||
HCO3- K+ -0.008
|
HCO3- K+ -0.008
|
||||||
K+ OH- 0.0041
|
K+ OH- 0.0041
|
||||||
K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3
|
K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3
|
||||||
Li+ SO4-2 -0.00399338 0 0 -2.33345e-4
|
Li+ SO4-2 -0.00399338 0 0 -2.33345e-4
|
||||||
Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3
|
Mg+2 SO4-2 2.875e-2 0 -2.084 1.1428e-2 -8.228e-6 # ref. 3
|
||||||
Mn+2 SO4-2 0.01636
|
Mn+2 SO4-2 0.01636
|
||||||
Na+ OH- 0.0044 0 0 -18.94E-5
|
Na+ OH- 0.0044 0 0 -18.94E-5
|
||||||
Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3
|
Na+ SO4-2 3.418e-3 -384 0 -8.451e-4 0 5.177e4 # ref. 3
|
||||||
-THETA
|
-THETA
|
||||||
B(OH)4- Cl- -0.065
|
B(OH)4- Cl- -0.065
|
||||||
B(OH)4- SO4-2 -0.012
|
B(OH)4- SO4-2 -0.012
|
||||||
B3O3(OH)4- Cl- 0.12
|
B3O3(OH)4- Cl- 0.12
|
||||||
B3O3(OH)4- HCO3- -0.1
|
B3O3(OH)4- HCO3- -0.1
|
||||||
B3O3(OH)4- SO4-2 0.1
|
B3O3(OH)4- SO4-2 0.1
|
||||||
B4O5(OH)4-2 Cl- 0.074
|
B4O5(OH)4-2 Cl- 0.074
|
||||||
B4O5(OH)4-2 HCO3- -0.087
|
B4O5(OH)4-2 HCO3- -0.087
|
||||||
B4O5(OH)4-2 SO4-2 0.12
|
B4O5(OH)4-2 SO4-2 0.12
|
||||||
Ba+2 Na+ 0.07 # ref. 3
|
Ba+2 Na+ 0.07 # ref. 3
|
||||||
Br- OH- -0.065
|
Br- OH- -0.065
|
||||||
Ca+2 H+ 0.092
|
Ca+2 H+ 0.092
|
||||||
Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3
|
Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3
|
||||||
Ca+2 Mg+2 0.007
|
Ca+2 Mg+2 0.007
|
||||||
Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3
|
Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3
|
||||||
Cl- CO3-2 -0.02
|
Cl- CO3-2 -0.02
|
||||||
Cl- HCO3- 0.03
|
Cl- HCO3- 0.03
|
||||||
Cl- HSO4- -0.006
|
Cl- HSO4- -0.006
|
||||||
Cl- OH- -0.05
|
Cl- OH- -0.05
|
||||||
Cl- SO4-2 0.03 # ref. 3
|
Cl- SO4-2 0.03 # ref. 3
|
||||||
CO3-2 OH- 0.1
|
CO3-2 OH- 0.1
|
||||||
CO3-2 SO4-2 0.02
|
CO3-2 SO4-2 0.02
|
||||||
H+ K+ 0.005
|
H+ K+ 0.005
|
||||||
H+ Mg+2 0.1
|
H+ Mg+2 0.1
|
||||||
H+ Na+ 0.036
|
H+ Na+ 0.036
|
||||||
HCO3- CO3-2 -0.04
|
HCO3- CO3-2 -0.04
|
||||||
HCO3- SO4-2 0.01
|
HCO3- SO4-2 0.01
|
||||||
K+ Na+ -0.012
|
K+ Na+ -0.012
|
||||||
Mg+2 Na+ 0.07
|
Mg+2 Na+ 0.07
|
||||||
Na+ Sr+2 0.051
|
Na+ Sr+2 0.051
|
||||||
OH- SO4-2 -0.013
|
OH- SO4-2 -0.013
|
||||||
-LAMDA
|
-LAMDA
|
||||||
B(OH)3 Cl- 0.091
|
B(OH)3 Cl- 0.091
|
||||||
B(OH)3 K+ -0.14
|
B(OH)3 K+ -0.14
|
||||||
B(OH)3 Na+ -0.097
|
B(OH)3 Na+ -0.097
|
||||||
B(OH)3 SO4-2 0.018
|
B(OH)3 SO4-2 0.018
|
||||||
B3O3(OH)4- B(OH)3 -0.2
|
B3O3(OH)4- B(OH)3 -0.2
|
||||||
Ca+2 CO2 0.183
|
Ca+2 CO2 0.183
|
||||||
Ca+2 H4SiO4 0.238 # ref. 3
|
Ca+2 H4SiO4 0.238 # ref. 3
|
||||||
Cl- CO2 -0.005
|
Cl- CO2 -0.005
|
||||||
Cl- H2Sg -0.005
|
Cl- H2Sg -0.005
|
||||||
Cl- (H2Sg)2 -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 CO2 -1.34e-2 348 0.803 # new VM("CO2"), CO2 solubilities at high P, 0 - 150°C
|
||||||
CO2 HSO4- -0.003
|
CO2 HSO4- -0.003
|
||||||
CO2 K+ 0.051
|
CO2 K+ 0.051
|
||||||
CO2 Mg+2 0.183
|
CO2 Mg+2 0.183
|
||||||
CO2 Na+ 0.085
|
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 Na+ 0.1047 0 -0.0413 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
|
||||||
H2Sg SO4-2 0 0 0.679
|
H2Sg SO4-2 0 0 0.679
|
||||||
(H2Sg)2 Na+ 0.0123 0 0.256
|
(H2Sg)2 Na+ 0.0123 0 0.256
|
||||||
H4SiO4 K+ 0.0298 # ref. 3
|
H4SiO4 K+ 0.0298 # ref. 3
|
||||||
H4SiO4 Li+ 0.143 # ref. 3
|
H4SiO4 Li+ 0.143 # ref. 3
|
||||||
H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3
|
H4SiO4 Mg+2 0.238 -1788 -9.023 0.0103 # ref. 3
|
||||||
H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3
|
H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3
|
||||||
H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3
|
H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3
|
||||||
-ZETA
|
-ZETA
|
||||||
B(OH)3 Cl- H+ -0.0102
|
B(OH)3 Cl- H+ -0.0102
|
||||||
B(OH)3 Na+ SO4-2 0.046
|
B(OH)3 Na+ SO4-2 0.046
|
||||||
Cl- H4SiO4 K+ -0.0153 # ref. 3
|
Cl- H4SiO4 K+ -0.0153 # ref. 3
|
||||||
Cl- H4SiO4 Li+ -0.0196 # ref. 3
|
Cl- H4SiO4 Li+ -0.0196 # ref. 3
|
||||||
CO2 Na+ SO4-2 -0.015
|
CO2 Na+ SO4-2 -0.015
|
||||||
H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
|
H2Sg Cl- Na+ -0.0123 # Xia et al., 2000, Ind. Eng. Chem. Res. 39, 1064
|
||||||
H2Sg Na+ SO4-2 0.157
|
H2Sg Na+ SO4-2 0.157
|
||||||
(H2Sg)2 Cl- Na+ 0.0119
|
(H2Sg)2 Cl- Na+ 0.0119
|
||||||
(H2Sg)2 Na+ SO4-2 -0.167
|
(H2Sg)2 Na+ SO4-2 -0.167
|
||||||
-PSI
|
-PSI
|
||||||
B(OH)4- Cl- Na+ -0.0073
|
B(OH)4- Cl- Na+ -0.0073
|
||||||
B3O3(OH)4- Cl- Na+ -0.024
|
B3O3(OH)4- Cl- Na+ -0.024
|
||||||
B4O5(OH)4-2 Cl- Na+ 0.026
|
B4O5(OH)4-2 Cl- Na+ 0.026
|
||||||
Br- K+ Na+ -0.0022
|
Br- K+ Na+ -0.0022
|
||||||
Br- K+ OH- -0.014
|
Br- K+ OH- -0.014
|
||||||
Br- Na+ H+ -0.012
|
Br- Na+ H+ -0.012
|
||||||
Br- Na+ OH- -0.018
|
Br- Na+ OH- -0.018
|
||||||
Ca+2 Cl- H+ -0.015
|
Ca+2 Cl- H+ -0.015
|
||||||
Ca+2 Cl- K+ -0.025
|
Ca+2 Cl- K+ -0.025
|
||||||
Ca+2 Cl- Mg+2 -0.012
|
Ca+2 Cl- Mg+2 -0.012
|
||||||
Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3
|
Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3
|
||||||
Ca+2 Cl- OH- -0.025
|
Ca+2 Cl- OH- -0.025
|
||||||
Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3
|
Ca+2 Cl- SO4-2 -0.122 0 0 -1.21e-3 # ref. 3
|
||||||
Ca+2 K+ SO4-2 -0.0365 # ref. 3
|
Ca+2 K+ SO4-2 -0.0365 # ref. 3
|
||||||
Ca+2 Mg+2 SO4-2 0.024
|
Ca+2 Mg+2 SO4-2 0.024
|
||||||
Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3
|
Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3
|
||||||
Cl- Br- K+ 0
|
Cl- Br- K+ 0
|
||||||
Cl- CO3-2 K+ 0.004
|
Cl- CO3-2 K+ 0.004
|
||||||
Cl- CO3-2 Na+ 0.0085
|
Cl- CO3-2 Na+ 0.0085
|
||||||
Cl- H+ K+ -0.011
|
Cl- H+ K+ -0.011
|
||||||
Cl- H+ Mg+2 -0.011
|
Cl- H+ Mg+2 -0.011
|
||||||
Cl- H+ Na+ -0.004
|
Cl- H+ Na+ -0.004
|
||||||
Cl- HCO3- Mg+2 -0.096
|
Cl- HCO3- Mg+2 -0.096
|
||||||
Cl- HCO3- Na+ 0 # ref. 3 new -analytic for calcite
|
Cl- HCO3- Na+ 0 # ref. 3 + new -analytic for calcite
|
||||||
Cl- HSO4- H+ 0.013
|
Cl- HSO4- H+ 0.013
|
||||||
Cl- HSO4- Na+ -0.006
|
Cl- HSO4- Na+ -0.006
|
||||||
Cl- K+ Mg+2 -0.022 -14.27 # ref. 3
|
Cl- K+ Mg+2 -0.022 -14.27 # ref. 3
|
||||||
Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3
|
Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3
|
||||||
Cl- K+ OH- -0.006
|
Cl- K+ OH- -0.006
|
||||||
Cl- K+ SO4-2 -1e-3 # ref. 3
|
Cl- K+ SO4-2 -1e-3 # ref. 3
|
||||||
Cl- Mg+2 MgOH+ 0.028
|
Cl- Mg+2 MgOH+ 0.028
|
||||||
Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3
|
Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3
|
||||||
Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3
|
Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3
|
||||||
Cl- Na+ OH- -0.006
|
Cl- Na+ OH- -0.006
|
||||||
Cl- Na+ SO4-2 0 # ref. 3
|
Cl- Na+ SO4-2 0 # ref. 3
|
||||||
Cl- Na+ Sr+2 -0.0021
|
Cl- Na+ Sr+2 -0.0021
|
||||||
CO3-2 HCO3- K+ 0.012
|
CO3-2 HCO3- K+ 0.012
|
||||||
CO3-2 HCO3- Na+ 0.002
|
CO3-2 HCO3- Na+ 0.002
|
||||||
CO3-2 K+ Na+ 0.003
|
CO3-2 K+ Na+ 0.003
|
||||||
CO3-2 K+ OH- -0.01
|
CO3-2 K+ OH- -0.01
|
||||||
CO3-2 K+ SO4-2 -0.009
|
CO3-2 K+ SO4-2 -0.009
|
||||||
CO3-2 Na+ OH- -0.017
|
CO3-2 Na+ OH- -0.017
|
||||||
CO3-2 Na+ SO4-2 -0.005
|
CO3-2 Na+ SO4-2 -0.005
|
||||||
H+ HSO4- K+ -0.0265
|
H+ HSO4- K+ -0.0265
|
||||||
H+ HSO4- Mg+2 -0.0178
|
H+ HSO4- Mg+2 -0.0178
|
||||||
H+ HSO4- Na+ -0.0129
|
H+ HSO4- Na+ -0.0129
|
||||||
H+ K+ Br- -0.021
|
H+ K+ Br- -0.021
|
||||||
H+ K+ SO4-2 0.197
|
H+ K+ SO4-2 0.197
|
||||||
HCO3- K+ Na+ -0.003
|
HCO3- K+ Na+ -0.003
|
||||||
HCO3- Mg+2 SO4-2 -0.161
|
HCO3- Mg+2 SO4-2 -0.161
|
||||||
HCO3- Na+ SO4-2 -0.005
|
HCO3- Na+ SO4-2 -0.005
|
||||||
HSO4- K+ SO4-2 -0.0677
|
HSO4- K+ SO4-2 -0.0677
|
||||||
HSO4- Mg+2 SO4-2 -0.0425
|
HSO4- Mg+2 SO4-2 -0.0425
|
||||||
HSO4- Na+ SO4-2 -0.0094
|
HSO4- Na+ SO4-2 -0.0094
|
||||||
K+ Mg+2 SO4-2 -0.048
|
K+ Mg+2 SO4-2 -0.048
|
||||||
K+ Na+ SO4-2 -0.01
|
K+ Na+ SO4-2 -0.01
|
||||||
K+ OH- SO4-2 -0.05
|
K+ OH- SO4-2 -0.05
|
||||||
Mg+2 Na+ SO4-2 -0.015
|
Mg+2 Na+ SO4-2 -0.015
|
||||||
Na+ OH- SO4-2 -0.009
|
Na+ OH- SO4-2 -0.009
|
||||||
EXCHANGE_MASTER_SPECIES
|
EXCHANGE_MASTER_SPECIES
|
||||||
X X-
|
X X-
|
||||||
EXCHANGE_SPECIES
|
EXCHANGE_SPECIES
|
||||||
|
|||||||
Loading…
x
Reference in New Issue
Block a user