diff --git a/database/Amm.dat b/database/Amm.dat index 2ae946d5..c7169124 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -43,8 +43,8 @@ N NO3- 0 N 14.0067 N(+5) NO3- 0 NO3 N(+3) NO2- 0 NO2 N(0) N2 0 N -#N(-3) NH4+ 0 NH4 14.0067 -Amm AmmH+ 0 AmmH 17.031 +#N(-3) NH4+ 0 NH4 14.0067 +Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 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 Sg H2Sg 0 H2Sg 32.064 # H2S gas Ntg Ntg 0 Ntg 28.0134 # N2 gas + 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 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 @@ -112,7 +113,7 @@ Sr+2 = Sr+2 -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 -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 -gamma 5 0 -gamma 4 0.153 # Barite solubility @@ -159,7 +160,7 @@ AmmH+ = AmmH+ -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-9 178 3.747 0 1.22 + -dw 1.98e-9 203 1.47 2.644 6.81e-2 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 @@ -300,19 +301,23 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O -delta_h -312.13 kcal -Vm 7 # Pray et al., 1952, IEC 44 1146 -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+ +#NH4+ = NH3 + H+ -log_k -9.252 -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -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- +#NH4+ + SO4-2 = NH4SO4- -gamma 6.54 -0.08 -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 @@ -669,7 +674,7 @@ H4SiO4 = H3SiO4- + H+ -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -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+ -log_k -23 -delta_h 17.6 kcal @@ -1236,6 +1241,8 @@ CH4(g) -T_c 190.6; -P_c 45.4; -Omega 0.008 Amm(g) Amm = Amm +#NH3(g) +# NH3 = NH3 -log_k 1.7966 -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 -T_c 405.6; -P_c 111.3; -Omega 0.25 @@ -1345,6 +1352,7 @@ EXCHANGE_SPECIES # -gamma 9.0 0 AmmH+ + X- = AmmHX +# NH4+ + X- = NH4X -log_k 0.6 -gamma 2.5 0 -delta_h -2.4 # Laudelout et al., 1968 @@ -1583,7 +1591,6 @@ HCl H+ 1 Cl- 1 H2SO4 H+ 2 SO4-2 1 HBr H+ 1 Br- 1 - RATES ########### @@ -1657,7 +1664,7 @@ K-feldspar 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar 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 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 diff --git a/database/phreeqc.dat b/database/phreeqc.dat index c8e0f4c7..04fe478e 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -67,8 +67,8 @@ 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 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 @@ -113,7 +113,7 @@ Sr+2 = Sr+2 -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 -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 -gamma 5 0 -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 -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 -#AmmH+ = AmmH+ -# -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-9 178 3.747 0 1.220 +# AmmH+ = AmmH+ +# -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 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -dw 1.1e-9 @@ -307,8 +307,7 @@ NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -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-9 178 3.747 0 1.22 - + -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ -log_k -9.252 @@ -317,11 +316,6 @@ NH4+ = NH3 + H+ -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -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- NH4+ + SO4-2 = NH4SO4- -gamma 6.54 -0.08 @@ -680,7 +674,7 @@ H4SiO4 = H3SiO4- + H+ -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 -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+ -log_k -23 -delta_h 17.6 kcal @@ -1670,7 +1664,7 @@ K-feldspar 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar 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 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 diff --git a/database/phreeqc_rates.dat b/database/phreeqc_rates.dat index d11dd870..3909b925 100644 --- a/database/phreeqc_rates.dat +++ b/database/phreeqc_rates.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N 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 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 @@ -67,8 +67,8 @@ 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 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 @@ -113,7 +113,7 @@ Sr+2 = Sr+2 -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 -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 -gamma 5 0 -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 -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 -#AmmH+ = AmmH+ -# -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-9 178 3.747 0 1.220 +# AmmH+ = AmmH+ + # -gamma 2.50 + # -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 H3BO3 = H3BO3 -Vm 7.0643 8.8547 3.5844 -3.1451 -0.2 # supcrt -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 -dw 1.85e-9 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 H2Sg = H2Sg # H2S -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 -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 1.22 - + -dw 1.98e-9 203 1.47 2.644 6.81e-2 #AmmH+ = Amm + H+ NH4+ = NH3 + H+ -log_k -9.252 @@ -317,11 +316,6 @@ NH4+ = NH3 + H+ -Vm 6.69 2.8 3.58 -2.88 1.43 -viscosity 0.08 0 0 7.82e-3 -0.134 -0.986 -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- NH4+ + SO4-2 = NH4SO4- -gamma 6.54 -0.08 @@ -1248,7 +1242,7 @@ CH4(g) #Amm(g) # Amm = Amm NH3(g) - NH3 = NH3 + NH3 = NH3 -log_k 1.7966 -analytic -18.758 3.367e-4 2.5113e3 4.8619 39.192 -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 MEAN_GAMMAS -CaCl2 Ca+2 1 Cl- 2 -CaSO4 Ca+2 1 SO4-2 1 -CaCO3 Ca+2 1 CO3-2 1 -Ca(OH)2 Ca+2 1 OH- 2 -MgCl2 Mg+2 1 Cl- 2 -MgSO4 Mg+2 1 SO4-2 1 -MgCO3 Mg+2 1 CO3-2 1 -Mg(OH)2 Mg+2 1 OH- 2 -NaCl Na+ 1 Cl- 1 -Na2SO4 Na+ 2 SO4-2 1 -NaHCO3 Na+ 1 HCO3- 1 -Na2CO3 Na+ 2 CO3-2 1 -NaOH Na+ 1 OH- 1 -KCl K+ 1 Cl- 1 -K2SO4 K+ 2 SO4-2 1 -HCO3 K+ 1 HCO3- 1 -K2CO3 K+ 2 CO3-2 1 -KOH K+ 1 OH- 1 -HCl H+ 1 Cl- 1 -H2SO4 H+ 2 SO4-2 1 -HBr H+ 1 Br- 1 +CaCl2 Ca+2 1 Cl- 2 +CaSO4 Ca+2 1 SO4-2 1 +CaCO3 Ca+2 1 CO3-2 1 +Ca(OH)2 Ca+2 1 OH- 2 +MgCl2 Mg+2 1 Cl- 2 +MgSO4 Mg+2 1 SO4-2 1 +MgCO3 Mg+2 1 CO3-2 1 +Mg(OH)2 Mg+2 1 OH- 2 +NaCl Na+ 1 Cl- 1 +Na2SO4 Na+ 2 SO4-2 1 +NaHCO3 Na+ 1 HCO3- 1 +Na2CO3 Na+ 2 CO3-2 1 +NaOH Na+ 1 OH- 1 +KCl K+ 1 Cl- 1 +K2SO4 K+ 2 SO4-2 1 +HCO3 K+ 1 HCO3- 1 +K2CO3 K+ 2 CO3-2 1 +KOH K+ 1 OH- 1 +HCl H+ 1 Cl- 1 +H2SO4 H+ 2 SO4-2 1 +HBr H+ 1 Br- 1 RATES @@ -1670,7 +1664,7 @@ K-feldspar 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar 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 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 @@ -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 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 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 # RATES -# Quartz_Rimstidt_Barnes -# #1 rem Specific rate k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol, Rimstidt and Barnes, 1980, GCA 44, 1683 +# Quartz_Rimstidt +# #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 # 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 # 40 SAVE area * rate * affinity * TIME # -end # USE solution 1 # KINETICS 1 -# Quartz_Rimstidt_Barnes +# Quartz_Rimstidt # -formula SiO2 # -parms 0 6 1 0.67 # -time 0.1 10*1 year # USER_GRAPH 3 -# -headings H Rimstidt.et.al +# -headings H Rimstidt # END # SOLUTION 1 -# pH 7 charge; Na 30; Cl 30 +# pH 7 charge; Na 1; Cl 1 # KINETICS 1 -# Quartz_Svd +# Quartz_Rimstidt # -formula SiO2 # -parms 0 6 1 0.67 # -time 0.1 10*1 year # USER_GRAPH 3 -# -headings H Sverdup_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 +# -headings H Rimstidt_1.mM.NaCl # END # # 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, # # 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 # X_montm_mg X_montm_mg-0.34 # 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 # 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 # @@ -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 # # # 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 # # # also adapt the log_k`s of the solids... # # PHASES # # Montmorillonite(MgMg) # # 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) # # Ca0.17Mg0.34Al1.66Si4O10(OH)2 + 6H+ + 4H2O = 1.660Al+3 + 0.170Ca+2 + 0.340Mg+2 + 4H4SiO4 # # 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 Ca+2 + X_montm_mg-0.34 = Ca0.17X_montm_mg; log_k -4.222e10 # # # 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 Ca+2 + 2 X_montm_mg-0.34 = Ca0.34X_montm_mg2 ; log_k -8.444 # -0.811 # +# # 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 # # # # The default exchanger X can be used, uncomment the follwing lines # # # 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 # # 30 IF M > 0 THEN area = M * parm(2) * parm(3) * (M/M0)^parm(4) ELSE area = 0 # # 40 SAVE area * rate * affinity * TIME -# # -end +# # -end # # # adapt log_k`s of the solids with default exchanger X: # # PHASES # # Montmorillonite(MgK) diff --git a/database/pitzer.dat b/database/pitzer.dat index c77909a7..0f7579f9 100644 --- a/database/pitzer.dat +++ b/database/pitzer.dat @@ -40,8 +40,8 @@ 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-9 823 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 @@ -79,7 +79,7 @@ Ca+2 = Ca+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 -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 -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 @@ -195,7 +195,7 @@ Mg+2 + CO3-2 = MgCO3 H4SiO4 = H3SiO4- + H+ -log_k -9.83; -delta_h 6.12 kcal -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+ -log_k -23; -delta_h 17.6 kcal -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 PITZER -B0 - B(OH)4- K+ 0.035 - B(OH)4- Na+ -0.0427 - B3O3(OH)4- K+ -0.13 - B3O3(OH)4- Na+ -0.056 - B4O5(OH)4-2 K+ -0.022 - B4O5(OH)4-2 Na+ -0.11 - 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 OH- 0.17175 - Br- H+ 0.196 0 0 -2.049E-4 - Br- K+ 0.0569 0 0 7.39E-4 - Br- Li+ 0.1748 0 0 -1.819E-4 - Br- Mg+2 0.4327 0 0 -5.625E-5 - Br- Na+ 0.0973 0 0 7.692E-4 - Br- Sr+2 0.331125 0 0 -0.32775E-3 - 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 HCO3- 0.4 - Ca+2 HSO4- 0.2145 - Ca+2 OH- -0.1747 - Ca+2 SO4-2 0 # ref. 3 - CaB(OH)4+ Cl- 0.12 - Cl- Fe+2 0.335925 - 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- Li+ 0.1494 0 0 -1.685E-4 - Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 - Cl- MgB(OH)4+ 0.16 - Cl- MgOH+ -0.1 - Cl- Mn+2 0.327225 - 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 - CO3-2 K+ 0.1488 0 0 1.788E-3 - CO3-2 Na+ 0.0399 0 0 1.79E-3 - Fe+2 HSO4- 0.4273 - Fe+2 SO4-2 0.2568 - H+ HSO4- 0.2065 - H+ SO4-2 0.0298 - HCO3- K+ 0.0296 0 0 0.996E-3 - HCO3- Mg+2 0.329 - HCO3- Na+ -0.018 # ref. 3 new -analytic for calcite - HCO3- Sr+2 0.12 - HSO4- K+ -0.0003 - HSO4- Mg+2 0.4746 - HSO4- Na+ 0.0454 - K+ OH- 0.1298 - K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3 - Li+ OH- 0.015 - 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 - Mn+2 SO4-2 0.2065 - 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 - SO4-2 Sr+2 0.2 0 0 -2.9E-3 + B(OH)4- K+ 0.035 + B(OH)4- Na+ -0.0427 + B3O3(OH)4- K+ -0.13 + B3O3(OH)4- Na+ -0.056 + B4O5(OH)4-2 K+ -0.022 + B4O5(OH)4-2 Na+ -0.11 + 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 OH- 0.17175 + Br- H+ 0.196 0 0 -2.049E-4 + Br- K+ 0.0569 0 0 7.39E-4 + Br- Li+ 0.1748 0 0 -1.819E-4 + Br- Mg+2 0.4327 0 0 -5.625E-5 + Br- Na+ 0.0973 0 0 7.692E-4 + Br- Sr+2 0.331125 0 0 -0.32775E-3 + 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 HCO3- 0.4 + Ca+2 HSO4- 0.2145 + Ca+2 OH- -0.1747 + Ca+2 SO4-2 0 # ref. 3 + CaB(OH)4+ Cl- 0.12 + Cl- Fe+2 0.335925 + 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- Li+ 0.1494 0 0 -1.685E-4 + Cl- Mg+2 0.351 0 0 -9.32e-4 5.94e-7 # ref. 3 + Cl- MgB(OH)4+ 0.16 + Cl- MgOH+ -0.1 + Cl- Mn+2 0.327225 + 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 + CO3-2 K+ 0.1488 0 0 1.788E-3 + CO3-2 Na+ 0.0399 0 0 1.79E-3 + Fe+2 HSO4- 0.4273 + Fe+2 SO4-2 0.2568 + H+ HSO4- 0.2065 + H+ SO4-2 0.0298 + HCO3- K+ 0.0296 0 0 0.996E-3 + HCO3- Mg+2 0.329 + HCO3- Na+ -0.018 # ref. 3 + new -analytic for calcite + HCO3- Sr+2 0.12 + HSO4- K+ -0.0003 + HSO4- Mg+2 0.4746 + HSO4- Na+ 0.0454 + K+ OH- 0.1298 + K+ SO4-2 3.17e-2 0 0 9.28e-4 # ref. 3 + Li+ OH- 0.015 + 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 + Mn+2 SO4-2 0.2065 + 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 + SO4-2 Sr+2 0.2 0 0 -2.9E-3 -B1 - B(OH)4- K+ 0.14 - B(OH)4- Na+ 0.089 - B3O3(OH)4- Na+ -0.91 - B4O5(OH)4-2 Na+ -0.4 - Ba+2 Br- 1.56975 0 0 6.78E-3 - Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 - Ba+2 OH- 1.2 - Br- H+ 0.3564 0 0 4.467E-4 - Br- K+ 0.2212 0 0 17.4E-4 - Br- Li+ 0.2547 0 0 6.636E-4 - Br- Mg+2 1.753 0 0 3.8625E-3 - Br- Na+ 0.2791 0 0 10.79E-4 - Br- Sr+2 1.7115 0 0 6.5325E-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 HCO3- 2.977 # ref. 3 new -analytic for calcite - Ca+2 HSO4- 2.53 - Ca+2 OH- -0.2303 - Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3 - Cl- Fe+2 1.53225 - 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- Li+ 0.3074 0 0 5.366E-4 - Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3 - Cl- MgOH+ 1.658 - Cl- Mn+2 1.55025 - 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 - CO3-2 K+ 1.43 0 0 2.051E-3 - CO3-2 Na+ 1.389 0 0 2.05E-3 - Fe+2 HSO4- 3.48 - Fe+2 SO4-2 3.063 - H+ HSO4- 0.5556 - HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3 - HCO3- Mg+2 0.6072 - HCO3- Na+ 0 # ref. 3 new -analytic for calcite - HSO4- K+ 0.1735 - HSO4- Mg+2 1.729 - HSO4- Na+ 0.398 - K+ OH- 0.32 - K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3 - Li+ OH- 0.14 - 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 - Mn+2 SO4-2 2.9511 - 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 - SO4-2 Sr+2 3.1973 0 0 27e-3 + B(OH)4- K+ 0.14 + B(OH)4- Na+ 0.089 + B3O3(OH)4- Na+ -0.91 + B4O5(OH)4-2 Na+ -0.4 + Ba+2 Br- 1.56975 0 0 6.78E-3 + Ba+2 Cl- 0.687 0 0 1.417e-2 # ref. 3 + Ba+2 OH- 1.2 + Br- H+ 0.3564 0 0 4.467E-4 + Br- K+ 0.2212 0 0 17.4E-4 + Br- Li+ 0.2547 0 0 6.636E-4 + Br- Mg+2 1.753 0 0 3.8625E-3 + Br- Na+ 0.2791 0 0 10.79E-4 + Br- Sr+2 1.7115 0 0 6.5325E-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 HCO3- 2.977 # ref. 3 + new -analytic for calcite + Ca+2 HSO4- 2.53 + Ca+2 OH- -0.2303 + Ca+2 SO4-2 3.546 0 0 5.77e-3 # ref. 3 + Cl- Fe+2 1.53225 + 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- Li+ 0.3074 0 0 5.366E-4 + Cl- Mg+2 1.65 0 0 -1.09e-2 2.6e-5 # ref. 3 + Cl- MgOH+ 1.658 + Cl- Mn+2 1.55025 + 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 + CO3-2 K+ 1.43 0 0 2.051E-3 + CO3-2 Na+ 1.389 0 0 2.05E-3 + Fe+2 HSO4- 3.48 + Fe+2 SO4-2 3.063 + H+ HSO4- 0.5556 + HCO3- K+ 0.25 0 0 1.104E-3 # ref. 3 + HCO3- Mg+2 0.6072 + HCO3- Na+ 0 # ref. 3 + new -analytic for calcite + HSO4- K+ 0.1735 + HSO4- Mg+2 1.729 + HSO4- Na+ 0.398 + K+ OH- 0.32 + K+ SO4-2 0.756 -1.514e4 -80.3 0.1091 # ref. 3 + Li+ OH- 0.14 + 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 + Mn+2 SO4-2 2.9511 + 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 + SO4-2 Sr+2 3.1973 0 0 27e-3 -B2 - Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 - Ca+2 OH- -5.72 - Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 - Fe+2 SO4-2 -42 - 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 - Mn+2 SO4-2 -40 - SO4-2 Sr+2 -54.24 0 0 -0.42 + Ca+2 Cl- -1.13 0 0 -0.0476 # ref. 3 + Ca+2 OH- -5.72 + Ca+2 SO4-2 -59.3 0 0 -0.443 -3.96e-6 # ref. 3 + Fe+2 SO4-2 -42 + 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 + Mn+2 SO4-2 -40.0 + SO4-2 Sr+2 -54.24 0 0 -0.42 -C0 - B(OH)4- Na+ 0.0114 - Ba+2 Br- -0.0159576 - Ba+2 Cl- -0.143 -114.5 # ref. 3 - Br- Ca+2 -0.00257 - Br- H+ 0.00827 0 0 -5.685E-5 - Br- K+ -0.0018 0 0 -7.004E-5 - Br- Li+ 0.0053 0 0 -2.813E-5 - Br- Mg+2 0.00312 - Br- Na+ 0.00116 0 0 -9.3E-5 - Br- Sr+2 0.00122506 - 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 - Cl- Fe+2 -0.00860725 - 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- Li+ 0.00359 0 0 -4.52E-5 - Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3 - Cl- Mn+2 -0.0204972 - Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 - Cl- Sr+2 -0.0013 - CO3-2 K+ -0.0015 - CO3-2 Na+ 0.0044 - Fe+2 SO4-2 0.0209 - H+ SO4-2 0.0438 - HCO3- K+ -0.008 - K+ OH- 0.0041 - K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3 - 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 - Mn+2 SO4-2 0.01636 - 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 + B(OH)4- Na+ 0.0114 + Ba+2 Br- -0.0159576 + Ba+2 Cl- -0.143 -114.5 # ref. 3 + Br- Ca+2 -0.00257 + Br- H+ 0.00827 0 0 -5.685E-5 + Br- K+ -0.0018 0 0 -7.004E-5 + Br- Li+ 0.0053 0 0 -2.813E-5 + Br- Mg+2 0.00312 + Br- Na+ 0.00116 0 0 -9.3E-5 + Br- Sr+2 0.00122506 + 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 + Cl- Fe+2 -0.00860725 + 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- Li+ 0.00359 0 0 -4.52E-5 + Cl- Mg+2 0.00651 0 0 -2.5e-4 2.418e-7 # ref. 3 + Cl- Mn+2 -0.0204972 + Cl- Na+ 1.48e-3 -120.5 -0.2081 0 1.166e-7 11121 # ref. 3 + Cl- Sr+2 -0.0013 + CO3-2 K+ -0.0015 + CO3-2 Na+ 0.0044 + Fe+2 SO4-2 0.0209 + H+ SO4-2 0.0438 + HCO3- K+ -0.008 + K+ OH- 0.0041 + K+ SO4-2 8.18e-3 -625 -3.3 4.06e-3 # ref. 3 + 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 + Mn+2 SO4-2 0.01636 + 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 -THETA - B(OH)4- Cl- -0.065 - B(OH)4- SO4-2 -0.012 - B3O3(OH)4- Cl- 0.12 - B3O3(OH)4- HCO3- -0.1 - B3O3(OH)4- SO4-2 0.1 - B4O5(OH)4-2 Cl- 0.074 - B4O5(OH)4-2 HCO3- -0.087 - B4O5(OH)4-2 SO4-2 0.12 - Ba+2 Na+ 0.07 # ref. 3 - Br- OH- -0.065 - Ca+2 H+ 0.092 - Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3 - Ca+2 Mg+2 0.007 - Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3 - Cl- CO3-2 -0.02 - Cl- HCO3- 0.03 - Cl- HSO4- -0.006 - Cl- OH- -0.05 - Cl- SO4-2 0.03 # ref. 3 - CO3-2 OH- 0.1 - CO3-2 SO4-2 0.02 - H+ K+ 0.005 - H+ Mg+2 0.1 - H+ Na+ 0.036 - HCO3- CO3-2 -0.04 - HCO3- SO4-2 0.01 - K+ Na+ -0.012 - Mg+2 Na+ 0.07 - Na+ Sr+2 0.051 - OH- SO4-2 -0.013 + B(OH)4- Cl- -0.065 + B(OH)4- SO4-2 -0.012 + B3O3(OH)4- Cl- 0.12 + B3O3(OH)4- HCO3- -0.1 + B3O3(OH)4- SO4-2 0.1 + B4O5(OH)4-2 Cl- 0.074 + B4O5(OH)4-2 HCO3- -0.087 + B4O5(OH)4-2 SO4-2 0.12 + Ba+2 Na+ 0.07 # ref. 3 + Br- OH- -0.065 + Ca+2 H+ 0.092 + Ca+2 K+ -5.35e-3 0 0 3.08e-4 # ref. 3 + Ca+2 Mg+2 0.007 + Ca+2 Na+ 9.22e-2 0 0 -4.29e-4 1.21e-6 # ref. 3 + Cl- CO3-2 -0.02 + Cl- HCO3- 0.03 + Cl- HSO4- -0.006 + Cl- OH- -0.05 + Cl- SO4-2 0.03 # ref. 3 + CO3-2 OH- 0.1 + CO3-2 SO4-2 0.02 + H+ K+ 0.005 + H+ Mg+2 0.1 + H+ Na+ 0.036 + HCO3- CO3-2 -0.04 + HCO3- SO4-2 0.01 + K+ Na+ -0.012 + Mg+2 Na+ 0.07 + Na+ Sr+2 0.051 + OH- SO4-2 -0.013 -LAMDA - B(OH)3 Cl- 0.091 - B(OH)3 K+ -0.14 - B(OH)3 Na+ -0.097 - B(OH)3 SO4-2 0.018 - B3O3(OH)4- B(OH)3 -0.2 - 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 - 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 - H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3 - H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3 + B(OH)3 Cl- 0.091 + B(OH)3 K+ -0.14 + B(OH)3 Na+ -0.097 + B(OH)3 SO4-2 0.018 + B3O3(OH)4- B(OH)3 -0.2 + 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. + 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 + H4SiO4 Na+ 0.0566 75.3 0.115 # ref. 3 + H4SiO4 SO4-2 -0.085 0 0.28 -8.25e-4 # ref. 3 -ZETA - B(OH)3 Cl- H+ -0.0102 - B(OH)3 Na+ SO4-2 0.046 - 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 + B(OH)3 Cl- H+ -0.0102 + B(OH)3 Na+ SO4-2 0.046 + 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 - B4O5(OH)4-2 Cl- Na+ 0.026 - Br- K+ Na+ -0.0022 - Br- K+ OH- -0.014 - Br- Na+ H+ -0.012 - Br- Na+ OH- -0.018 - Ca+2 Cl- H+ -0.015 - Ca+2 Cl- K+ -0.025 - Ca+2 Cl- Mg+2 -0.012 - Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3 - Ca+2 Cl- OH- -0.025 - 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 Mg+2 SO4-2 0.024 - Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3 - Cl- Br- K+ 0 - Cl- CO3-2 K+ 0.004 - Cl- CO3-2 Na+ 0.0085 - Cl- H+ K+ -0.011 - Cl- H+ Mg+2 -0.011 - Cl- H+ Na+ -0.004 - Cl- HCO3- Mg+2 -0.096 - Cl- HCO3- Na+ 0 # ref. 3 new -analytic for calcite - Cl- HSO4- H+ 0.013 - Cl- HSO4- Na+ -0.006 - Cl- K+ Mg+2 -0.022 -14.27 # ref. 3 - Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3 - Cl- K+ OH- -0.006 - Cl- K+ SO4-2 -1e-3 # ref. 3 - Cl- Mg+2 MgOH+ 0.028 - Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3 - Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3 - Cl- Na+ OH- -0.006 - Cl- Na+ SO4-2 0 # ref. 3 - Cl- Na+ Sr+2 -0.0021 - CO3-2 HCO3- K+ 0.012 - CO3-2 HCO3- Na+ 0.002 - CO3-2 K+ Na+ 0.003 - CO3-2 K+ OH- -0.01 - CO3-2 K+ SO4-2 -0.009 - CO3-2 Na+ OH- -0.017 - CO3-2 Na+ SO4-2 -0.005 - H+ HSO4- K+ -0.0265 - H+ HSO4- Mg+2 -0.0178 - H+ HSO4- Na+ -0.0129 - H+ K+ Br- -0.021 - H+ K+ SO4-2 0.197 - HCO3- K+ Na+ -0.003 - HCO3- Mg+2 SO4-2 -0.161 - HCO3- Na+ SO4-2 -0.005 - HSO4- K+ SO4-2 -0.0677 - HSO4- Mg+2 SO4-2 -0.0425 - HSO4- Na+ SO4-2 -0.0094 - K+ Mg+2 SO4-2 -0.048 - K+ Na+ SO4-2 -0.01 - K+ OH- SO4-2 -0.05 - Mg+2 Na+ SO4-2 -0.015 - Na+ OH- SO4-2 -0.009 + B(OH)4- Cl- Na+ -0.0073 + B3O3(OH)4- Cl- Na+ -0.024 + B4O5(OH)4-2 Cl- Na+ 0.026 + Br- K+ Na+ -0.0022 + Br- K+ OH- -0.014 + Br- Na+ H+ -0.012 + Br- Na+ OH- -0.018 + Ca+2 Cl- H+ -0.015 + Ca+2 Cl- K+ -0.025 + Ca+2 Cl- Mg+2 -0.012 + Ca+2 Cl- Na+ -1.48e-2 0 0 -5.2e-6 # ref. 3 + Ca+2 Cl- OH- -0.025 + 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 Mg+2 SO4-2 0.024 + Ca+2 Na+ SO4-2 -0.055 17.2 # ref. 3 + Cl- Br- K+ 0 + Cl- CO3-2 K+ 0.004 + Cl- CO3-2 Na+ 0.0085 + Cl- H+ K+ -0.011 + Cl- H+ Mg+2 -0.011 + Cl- H+ Na+ -0.004 + Cl- HCO3- Mg+2 -0.096 + Cl- HCO3- Na+ 0 # ref. 3 + new -analytic for calcite + Cl- HSO4- H+ 0.013 + Cl- HSO4- Na+ -0.006 + Cl- K+ Mg+2 -0.022 -14.27 # ref. 3 + Cl- K+ Na+ -0.0015 0 0 1.8e-5 # ref. 3 + Cl- K+ OH- -0.006 + Cl- K+ SO4-2 -1e-3 # ref. 3 + Cl- Mg+2 MgOH+ 0.028 + Cl- Mg+2 Na+ -0.012 -9.51 # ref. 3 + Cl- Mg+2 SO4-2 -0.008 32.63 # ref. 3 + Cl- Na+ OH- -0.006 + Cl- Na+ SO4-2 0 # ref. 3 + Cl- Na+ Sr+2 -0.0021 + CO3-2 HCO3- K+ 0.012 + CO3-2 HCO3- Na+ 0.002 + CO3-2 K+ Na+ 0.003 + CO3-2 K+ OH- -0.01 + CO3-2 K+ SO4-2 -0.009 + CO3-2 Na+ OH- -0.017 + CO3-2 Na+ SO4-2 -0.005 + H+ HSO4- K+ -0.0265 + H+ HSO4- Mg+2 -0.0178 + H+ HSO4- Na+ -0.0129 + H+ K+ Br- -0.021 + H+ K+ SO4-2 0.197 + HCO3- K+ Na+ -0.003 + HCO3- Mg+2 SO4-2 -0.161 + HCO3- Na+ SO4-2 -0.005 + HSO4- K+ SO4-2 -0.0677 + HSO4- Mg+2 SO4-2 -0.0425 + HSO4- Na+ SO4-2 -0.0094 + K+ Mg+2 SO4-2 -0.048 + K+ Na+ SO4-2 -0.01 + K+ OH- SO4-2 -0.05 + Mg+2 Na+ SO4-2 -0.015 + Na+ OH- SO4-2 -0.009 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES