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Squashed 'database/' changes from 5df53219..b2736cd1
b2736cd1 Merge pull request #96 from dlparkhurst/mix_error 622420f1 Tony's fit of sulfate solubilities for phreeqc.dat, pitzer.dat, phreeqc_rates.dat git-subtree-dir: database git-subtree-split: b2736cd1fdff1a3a0665ef298045d7f3782aab9d
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Amm.dat
154
Amm.dat
@ -66,7 +66,7 @@ H+ = H+
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-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
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-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
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# Dw(25 C) dw_T a a2 visc a3 a_v_dif
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# Dw(25 C) dw_T a a2 visc a3 a_v_dif
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# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
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# Dw(TK) = 9.31e-9 * exp(838 / TK - 838 / 298.15) * viscos_0_25 / viscos_0_tc
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# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024, a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
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# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
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# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
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# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
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# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
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@ -76,7 +76,7 @@ H+ = H+
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# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
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# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
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e- = e-
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e- = e-
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H2O = H2O
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H2O = H2O
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-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
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-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
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# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
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# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
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Li+ = Li+
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Li+ = Li+
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-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
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-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
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@ -143,10 +143,10 @@ CO3-2 = CO3-2
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-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
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-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
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-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
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-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
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SO4-2 = SO4-2
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SO4-2 = SO4-2
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-gamma 5 -0.04
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-gamma 5.0 -0.04
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-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
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-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
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-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
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-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
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-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
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-dw 1.07e-9 -77.4 10.14 0.5 0.5549
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NO3- = NO3-
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NO3- = NO3-
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-gamma 3 0
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-gamma 3 0
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-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
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-Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1
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@ -206,14 +206,14 @@ H2Sg = H2Sg # H2S
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-dw 2.1e-9
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-dw 2.1e-9
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# aqueous species
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# aqueous species
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H2O = OH- + H+
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H2O = OH- + H+
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-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
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-gamma 3.5 0
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-gamma 3.5 0
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-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
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-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
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-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
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-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
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-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
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-dw 5.27e-9 478 0.8695
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-dw 5.27e-9 478 0.8695
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2 H2O = O2 + 4 H+ + 4 e-
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2 H2O = O2 + 4 H+ + 4 e-
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-log_k -86.08
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-log_k -86.06; -delta_h 138.43 kcal
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-delta_h 134.79 kcal
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-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
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-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
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-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
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-dw 2.35e-9
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-dw 2.35e-9
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2 H+ + 2 e- = H2
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2 H+ + 2 e- = H2
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@ -316,11 +316,11 @@ AmmH+ = Amm + H+
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-dw 2.28e-9
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-dw 2.28e-9
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AmmH+ + SO4-2 = AmmHSO4-
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AmmH+ + SO4-2 = AmmHSO4-
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#NH4+ + SO4-2 = NH4SO4-
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#NH4+ + SO4-2 = NH4SO4-
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-gamma 2.10 -0.0419
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-gamma 3.64 -4.75e-2
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-log_k 1.212; -delta_h 8.61 kJ
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-log_k 1.276; -delta_h -3.24 kcal
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-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
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-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
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-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
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-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
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-dw 0.9e-9 100 2.1 2 0
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-dw 1.56e-9 498 25 0.5 0.684
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H3BO3 = H2BO3- + H+
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H3BO3 = H2BO3- + H+
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-log_k -9.24
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-log_k -9.24
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-delta_h 3.224 kcal
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-delta_h 3.224 kcal
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@ -375,10 +375,11 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
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-Vm 3.19 .01 5.75 -2.78 .308 5.4
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-Vm 3.19 .01 5.75 -2.78 .308 5.4
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-dw 5.06e-10
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-dw 5.06e-10
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Ca+2 + SO4-2 = CaSO4
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Ca+2 + SO4-2 = CaSO4
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-log_k 2.25
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-gamma 0 4.45e-2
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-delta_h 1.325 kcal
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-log_k 2.14; -delta_h 24.4
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-dw 4.71e-10
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-analytical_expression 1.478 8.29e-3 -538.2
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-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
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-vm 2.7 2 2 -3.7
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-dw 4.71e-9
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Ca+2 + HSO4- = CaHSO4+
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Ca+2 + HSO4- = CaHSO4+
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-log_k 1.08
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-log_k 1.08
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Ca+2 + PO4-3 = CaPO4-
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Ca+2 + PO4-3 = CaPO4-
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@ -415,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
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-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
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-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
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-dw 4.78e-10
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-dw 4.78e-10
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Mg+2 + SO4-2 = MgSO4
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Mg+2 + SO4-2 = MgSO4
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-gamma 0 0.2
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-gamma 0 0.20
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-log_k 2.42; -delta_h 19 kJ
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-log_k 2.42; -delta_h 19.0
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-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
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-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
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-Vm 8.65 -10.21 29.58 -18.6 1.061
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-Vm 11.92 -27.758 29.752 -10.302 -0.1
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-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
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-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
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-dw 4.45e-10
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-dw 4.45e-10
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SO4-2 + MgSO4 = Mg(SO4)2-2
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SO4-2 + MgSO4 = Mg(SO4)2-2
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-gamma 7 0.047
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-gamma 7 0.047
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-log_k 0.52; -delta_h -13.6 kJ
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-log_k 0.52; -delta_h -13.6
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-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
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-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
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-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
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-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
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-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
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-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
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-dw 0.845e-9 -200 8 0 0.965
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-dw 1.11e-9 -500 3.5 0.5 0.731
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Mg+2 + PO4-3 = MgPO4-
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Mg+2 + PO4-3 = MgPO4-
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-log_k 6.589
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-log_k 6.589
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-delta_h 3.1 kcal
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-delta_h 3.1 kcal
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@ -453,12 +454,19 @@ Na+ + HCO3- = NaHCO3
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-viscosity -4e-2 -2.717 1.67e-5
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-viscosity -4e-2 -2.717 1.67e-5
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-dw 6.73e-10
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-dw 6.73e-10
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Na+ + SO4-2 = NaSO4-
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Na+ + SO4-2 = NaSO4-
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-gamma 5.5 0
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-gamma 3.5 0.1072
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-log_k 0.6; -delta_h -14.4 kJ
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-log_k 0.94; -delta_h 8.23
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-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
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-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
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-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
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-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
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-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
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-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
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-dw 1.13e-9 -23 8.5 0.392 0.521
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-dw 4e-10 -200 3.5 0.5 0.5
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2 Na+ + SO4-2 = Na2SO4
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-gamma 0 8.85e-2
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-log_k -2.37; -delta_h 82
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-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
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-Vm 9.405 -15.5 25 8.4 0.25
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-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
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-dw 0.8e-9
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Na+ + HPO4-2 = NaHPO4-
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Na+ + HPO4-2 = NaHPO4-
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-log_k 0.29
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-log_k 0.29
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-gamma 5.4 0
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-gamma 5.4 0
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@ -473,11 +481,11 @@ K+ + HCO3- = KHCO3
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-viscosity 0.7 -1.289 9e-2
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-viscosity 0.7 -1.289 9e-2
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K+ + SO4-2 = KSO4-
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K+ + SO4-2 = KSO4-
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-gamma 5.4 0.19
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-gamma 5.4 0.19
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-log_k 0.6; -delta_h -10.4 kJ
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-log_k 1.18; -delta_h 3
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-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
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-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
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-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
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-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
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-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
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-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
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-dw 0.9e-9 63 8.48 0 1.8
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-dw 1.22e-9 100 25 0.5 2.5
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K+ + HPO4-2 = KHPO4-
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K+ + HPO4-2 = KHPO4-
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-log_k 0.29
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-log_k 0.29
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-gamma 5.4 0
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-gamma 5.4 0
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@ -497,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
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Fe+2 + HCO3- = FeHCO3+
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Fe+2 + HCO3- = FeHCO3+
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-log_k 2
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-log_k 2
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Fe+2 + SO4-2 = FeSO4
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Fe+2 + SO4-2 = FeSO4
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-log_k 2.25
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-log_k 2.25; -delta_h 3.23 kcal
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-delta_h 3.23 kcal
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-Vm 5.8 6.5 3.7 -3 -0.09
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-Vm -13 0 123
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Fe+2 + HSO4- = FeHSO4+
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Fe+2 + HSO4- = FeHSO4+
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-log_k 1.08
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-log_k 1.08
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Fe+2 + 2 HS- = Fe(HS)2
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Fe+2 + 2 HS- = Fe(HS)2
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@ -601,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
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-log_k 1.95
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-log_k 1.95
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-gamma 5 0
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-gamma 5 0
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Mn+2 + SO4-2 = MnSO4
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Mn+2 + SO4-2 = MnSO4
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-log_k 2.25
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-gamma 0 -0.098
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-delta_h 3.37 kcal
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-log_k 1.408; -delta_h 21.55
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-Vm -1.31 -1.83 62.3 -2.7
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-Vm 1.88 6.5 10 -3 0.1
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Mn+2 + 2 NO3- = Mn(NO3)2
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Mn+2 + 2 NO3- = Mn(NO3)2
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-log_k 0.6
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-log_k 0.6
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-delta_h -0.396 kcal
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-delta_h -0.396 kcal
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@ -696,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
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-delta_h 5.56 kcal
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-delta_h 5.56 kcal
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-analytic -3.0938 0.013669
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-analytic -3.0938 0.013669
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Ba+2 + SO4-2 = BaSO4
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Ba+2 + SO4-2 = BaSO4
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-log_k 2.7
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-log_k 3.457; -delta_h 26.15
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-vm -6.25 24.66 -4.38 10.97 0.5
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Sr+2 + H2O = SrOH+ + H+
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Sr+2 + H2O = SrOH+ + H+
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-log_k -13.29
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-log_k -13.29
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-gamma 5 0
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-gamma 5 0
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@ -815,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
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Zn+2 + HCO3- = ZnHCO3+
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Zn+2 + HCO3- = ZnHCO3+
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-log_k 2.1
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-log_k 2.1
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Zn+2 + SO4-2 = ZnSO4
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Zn+2 + SO4-2 = ZnSO4
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-log_k 2.37
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-gamma 0 0.1
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-delta_h 1.36 kcal
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-log_k 2.26; -delta_h 16.15
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-Vm 2.51 0 18.8
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-Vm 0.409 6.5 2 -3 0
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Zn+2 + 2 SO4-2 = Zn(SO4)2-2
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Zn+2 + 2 SO4-2 = Zn(SO4)2-2
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-log_k 3.28
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-gamma 0.59 0.1
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-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
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-log_k 1.15; -delta_h 17.52
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-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
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Zn+2 + Br- = ZnBr+
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Zn+2 + Br- = ZnBr+
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-log_k -0.58
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-log_k -0.58
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Zn+2 + 2 Br- = ZnBr2
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Zn+2 + 2 Br- = ZnBr2
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@ -866,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
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Cd+2 + HCO3- = CdHCO3+
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Cd+2 + HCO3- = CdHCO3+
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-log_k 1.5
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-log_k 1.5
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Cd+2 + SO4-2 = CdSO4
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Cd+2 + SO4-2 = CdSO4
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-log_k 2.46
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-gamma 0 0.1
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-delta_h 1.08 kcal
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-log_k 1.016; -delta_h 6.84
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-Vm 10.4 0 57.9
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-Vm 2.11 6.5 10 -3 0.1
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Cd+2 + 2 SO4-2 = Cd(SO4)2-2
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Cd+2 + 2 SO4-2 = Cd(SO4)2-2
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-log_k 3.5
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-gamma 5.201 -0.1
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-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
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-log_k 2.688; -delta_h 0.19
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-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
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Cd+2 + Br- = CdBr+
|
Cd+2 + Br- = CdBr+
|
||||||
-log_k 2.17
|
-log_k 2.17
|
||||||
-delta_h -0.81 kcal
|
-delta_h -0.81 kcal
|
||||||
@ -991,29 +1001,24 @@ Witherite
|
|||||||
-Vm 46
|
-Vm 46
|
||||||
Gypsum
|
Gypsum
|
||||||
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||||
-log_k -4.58
|
-log_k -4.55; -delta_h -6.70
|
||||||
-delta_h -0.109 kcal
|
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
|
||||||
-analytic 68.2401 0 -3221.51 -25.0627
|
-Vm 73.9
|
||||||
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
|
|
||||||
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
|
|
||||||
Anhydrite
|
Anhydrite
|
||||||
CaSO4 = Ca+2 + SO4-2
|
CaSO4 = Ca+2 + SO4-2
|
||||||
-log_k -4.36
|
log_k -4.25; -delta_h -22.4
|
||||||
-delta_h -1.71 kcal
|
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
||||||
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
|
||||||
-Vm 46.1 # 136.14 / 2.95
|
-Vm 46.1 # 136.14 / 2.95
|
||||||
Celestite
|
Celestite
|
||||||
SrSO4 = Sr+2 + SO4-2
|
SrSO4 = Sr+2 + SO4-2
|
||||||
-log_k -6.63
|
-log_k -6.63
|
||||||
-delta_h -4.037 kcal
|
-delta_h -4.037 kcal
|
||||||
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
|
|
||||||
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
||||||
-Vm 46.4
|
-Vm 46.4
|
||||||
Barite
|
Barite
|
||||||
BaSO4 = Ba+2 + SO4-2
|
BaSO4 = Ba+2 + SO4-2
|
||||||
-log_k -9.97
|
-log_k -9.89; -delta_h 11.82
|
||||||
-delta_h 6.35 kcal
|
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
|
||||||
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
|
|
||||||
-Vm 52.9
|
-Vm 52.9
|
||||||
Arcanite
|
Arcanite
|
||||||
K2SO4 = SO4-2 + 2 K+
|
K2SO4 = SO4-2 + 2 K+
|
||||||
@ -1023,12 +1028,14 @@ Arcanite
|
|||||||
-Vm 65.5
|
-Vm 65.5
|
||||||
Mirabilite
|
Mirabilite
|
||||||
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
||||||
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
|
-log_k -0.706; -delta_h 124
|
||||||
|
-analytical_expression -53.037 0.1242 4562 # ref. 3
|
||||||
Vm 216
|
Vm 216
|
||||||
Thenardite
|
Thenardite
|
||||||
Na2SO4 = 2 Na+ + SO4-2
|
Na2SO4 = 2 Na+ + SO4-2
|
||||||
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
|
-log_k 0.65; -delta_h -23.1
|
||||||
-Vm 52.9
|
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
|
||||||
|
Vm 52.9
|
||||||
Epsomite
|
Epsomite
|
||||||
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
||||||
log_k -1.74; -delta_h 10.57 kJ
|
log_k -1.74; -delta_h 10.57 kJ
|
||||||
@ -1901,7 +1908,6 @@ Pyrolusite
|
|||||||
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
|
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
|
||||||
200 SAVE moles * SOLN_VOL
|
200 SAVE moles * SOLN_VOL
|
||||||
-end
|
-end
|
||||||
|
|
||||||
END
|
END
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
#(a) means amorphous. (d) means disordered, or less crystalline.
|
#(a) means amorphous. (d) means disordered, or less crystalline.
|
||||||
@ -1943,14 +1949,14 @@ END
|
|||||||
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
|
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
|
||||||
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
|
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
|
||||||
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
||||||
# a0 = -gamma x for cations, = 0 for anions.
|
# a0 = -gamma x for cations, = 0 for anions (or fitted).
|
||||||
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
|
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
||||||
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
||||||
# Parameters are for calculating the B and D terms:
|
# Parameters are for calculating the B and D terms:
|
||||||
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
|
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
|
||||||
# # b0 b1 b2 d1 d2 d3 tan
|
# # b0 b1 b2 d1 d2 d3 tan
|
||||||
# z_i is absolute charge number, m_i is molality of i
|
# z_i is absolute charge number, m_i is molality of i
|
||||||
# B_i = b0 + b1 exp(-b2 * tc)
|
# B_i = b0 + b1 exp(-b2 * tc)
|
||||||
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
||||||
|
|||||||
160
phreeqc.dat
160
phreeqc.dat
@ -70,7 +70,7 @@ H+ = H+
|
|||||||
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
|
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
|
||||||
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
|
# Dw(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 for tracer diffusion.
|
# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
|
||||||
|
|
||||||
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
||||||
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
||||||
@ -80,7 +80,7 @@ H+ = H+
|
|||||||
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
||||||
e- = e-
|
e- = e-
|
||||||
H2O = H2O
|
H2O = H2O
|
||||||
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
|
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
|
||||||
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
||||||
Li+ = Li+
|
Li+ = Li+
|
||||||
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
||||||
@ -147,16 +147,16 @@ CO3-2 = CO3-2
|
|||||||
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
||||||
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
||||||
SO4-2 = SO4-2
|
SO4-2 = SO4-2
|
||||||
-gamma 5 -0.04
|
-gamma 5.0 -0.04
|
||||||
-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
|
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
|
||||||
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
|
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
|
||||||
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
|
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
|
||||||
NO3- = NO3-
|
NO3- = NO3-
|
||||||
-gamma 3 0
|
-gamma 3 0
|
||||||
-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 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
@ -210,14 +210,14 @@ H2Sg = H2Sg # H2S
|
|||||||
-dw 2.1e-9
|
-dw 2.1e-9
|
||||||
# aqueous species
|
# aqueous species
|
||||||
H2O = OH- + H+
|
H2O = OH- + H+
|
||||||
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
|
||||||
-gamma 3.5 0
|
-gamma 3.5 0
|
||||||
|
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
||||||
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
||||||
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
||||||
-dw 5.27e-9 478 0.8695
|
-dw 5.27e-9 478 0.8695
|
||||||
2 H2O = O2 + 4 H+ + 4 e-
|
2 H2O = O2 + 4 H+ + 4 e-
|
||||||
-log_k -86.08
|
-log_k -86.06; -delta_h 138.43 kcal
|
||||||
-delta_h 134.79 kcal
|
-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
|
||||||
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
||||||
-dw 2.35e-9
|
-dw 2.35e-9
|
||||||
2 H+ + 2 e- = H2
|
2 H+ + 2 e- = H2
|
||||||
@ -304,8 +304,8 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
|
|||||||
-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- = NH4+ + 3 H2O
|
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
||||||
-log_k 119.077
|
-log_k 119.077
|
||||||
-delta_h -187.055 kcal
|
-delta_h -187.055 kcal
|
||||||
-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 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
@ -320,11 +320,11 @@ NH4+ = NH3 + H+
|
|||||||
-dw 2.28e-9
|
-dw 2.28e-9
|
||||||
#AmmH+ + SO4-2 = AmmHSO4-
|
#AmmH+ + SO4-2 = AmmHSO4-
|
||||||
NH4+ + SO4-2 = NH4SO4-
|
NH4+ + SO4-2 = NH4SO4-
|
||||||
-gamma 2.10 -0.0419
|
-gamma 3.64 -4.75e-2
|
||||||
-log_k 1.212; -delta_h 8.61 kJ
|
-log_k 1.276; -delta_h -3.24 kcal
|
||||||
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
|
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
|
||||||
-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
|
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
|
||||||
-dw 0.9e-9 100 2.1 2 0
|
-dw 1.56e-9 498 25 0.5 0.684
|
||||||
H3BO3 = H2BO3- + H+
|
H3BO3 = H2BO3- + H+
|
||||||
-log_k -9.24
|
-log_k -9.24
|
||||||
-delta_h 3.224 kcal
|
-delta_h 3.224 kcal
|
||||||
@ -379,10 +379,11 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
|
|||||||
-Vm 3.19 .01 5.75 -2.78 .308 5.4
|
-Vm 3.19 .01 5.75 -2.78 .308 5.4
|
||||||
-dw 5.06e-10
|
-dw 5.06e-10
|
||||||
Ca+2 + SO4-2 = CaSO4
|
Ca+2 + SO4-2 = CaSO4
|
||||||
-log_k 2.25
|
-gamma 0 4.45e-2
|
||||||
-delta_h 1.325 kcal
|
-log_k 2.14; -delta_h 24.4
|
||||||
-dw 4.71e-10
|
-analytical_expression 1.478 8.29e-3 -538.2
|
||||||
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
|
-vm 2.7 2 2 -3.7
|
||||||
|
-dw 4.71e-9
|
||||||
Ca+2 + HSO4- = CaHSO4+
|
Ca+2 + HSO4- = CaHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Ca+2 + PO4-3 = CaPO4-
|
Ca+2 + PO4-3 = CaPO4-
|
||||||
@ -419,19 +420,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
|
|||||||
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
||||||
-dw 4.78e-10
|
-dw 4.78e-10
|
||||||
Mg+2 + SO4-2 = MgSO4
|
Mg+2 + SO4-2 = MgSO4
|
||||||
-gamma 0 0.2
|
-gamma 0 0.20
|
||||||
-log_k 2.42; -delta_h 19 kJ
|
-log_k 2.42; -delta_h 19.0
|
||||||
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm 8.65 -10.21 29.58 -18.6 1.061
|
-Vm 11.92 -27.758 29.752 -10.302 -0.1
|
||||||
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
|
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
|
||||||
-dw 4.45e-10
|
-dw 4.45e-10
|
||||||
SO4-2 + MgSO4 = Mg(SO4)2-2
|
SO4-2 + MgSO4 = Mg(SO4)2-2
|
||||||
-gamma 7 0.047
|
-gamma 7 0.047
|
||||||
-log_k 0.52; -delta_h -13.6 kJ
|
-log_k 0.52; -delta_h -13.6
|
||||||
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
|
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
|
||||||
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
|
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
|
||||||
-dw 0.845e-9 -200 8 0 0.965
|
-dw 1.11e-9 -500 3.5 0.5 0.731
|
||||||
Mg+2 + PO4-3 = MgPO4-
|
Mg+2 + PO4-3 = MgPO4-
|
||||||
-log_k 6.589
|
-log_k 6.589
|
||||||
-delta_h 3.1 kcal
|
-delta_h 3.1 kcal
|
||||||
@ -457,12 +458,19 @@ Na+ + HCO3- = NaHCO3
|
|||||||
-viscosity -4e-2 -2.717 1.67e-5
|
-viscosity -4e-2 -2.717 1.67e-5
|
||||||
-dw 6.73e-10
|
-dw 6.73e-10
|
||||||
Na+ + SO4-2 = NaSO4-
|
Na+ + SO4-2 = NaSO4-
|
||||||
-gamma 5.5 0
|
-gamma 3.5 0.1072
|
||||||
-log_k 0.6; -delta_h -14.4 kJ
|
-log_k 0.94; -delta_h 8.23
|
||||||
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
|
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
|
||||||
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
|
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
|
||||||
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
|
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
|
||||||
-dw 1.13e-9 -23 8.5 0.392 0.521
|
-dw 4e-10 -200 3.5 0.5 0.5
|
||||||
|
2 Na+ + SO4-2 = Na2SO4
|
||||||
|
-gamma 0 8.85e-2
|
||||||
|
-log_k -2.37; -delta_h 82
|
||||||
|
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
|
||||||
|
-Vm 9.405 -15.5 25 8.4 0.25
|
||||||
|
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
|
||||||
|
-dw 0.8e-9
|
||||||
Na+ + HPO4-2 = NaHPO4-
|
Na+ + HPO4-2 = NaHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -477,11 +485,11 @@ K+ + HCO3- = KHCO3
|
|||||||
-viscosity 0.7 -1.289 9e-2
|
-viscosity 0.7 -1.289 9e-2
|
||||||
K+ + SO4-2 = KSO4-
|
K+ + SO4-2 = KSO4-
|
||||||
-gamma 5.4 0.19
|
-gamma 5.4 0.19
|
||||||
-log_k 0.6; -delta_h -10.4 kJ
|
-log_k 1.18; -delta_h 3
|
||||||
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
||||||
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
|
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
|
||||||
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
|
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
|
||||||
-dw 0.9e-9 63 8.48 0 1.8
|
-dw 1.22e-9 100 25 0.5 2.5
|
||||||
K+ + HPO4-2 = KHPO4-
|
K+ + HPO4-2 = KHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -501,9 +509,8 @@ Fe+2 + CO3-2 = FeCO3
|
|||||||
Fe+2 + HCO3- = FeHCO3+
|
Fe+2 + HCO3- = FeHCO3+
|
||||||
-log_k 2
|
-log_k 2
|
||||||
Fe+2 + SO4-2 = FeSO4
|
Fe+2 + SO4-2 = FeSO4
|
||||||
-log_k 2.25
|
-log_k 2.25; -delta_h 3.23 kcal
|
||||||
-delta_h 3.23 kcal
|
-Vm 5.8 6.5 3.7 -3 -0.09
|
||||||
-Vm -13 0 123
|
|
||||||
Fe+2 + HSO4- = FeHSO4+
|
Fe+2 + HSO4- = FeHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Fe+2 + 2 HS- = Fe(HS)2
|
Fe+2 + 2 HS- = Fe(HS)2
|
||||||
@ -605,9 +612,9 @@ Mn+2 + HCO3- = MnHCO3+
|
|||||||
-log_k 1.95
|
-log_k 1.95
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
Mn+2 + SO4-2 = MnSO4
|
Mn+2 + SO4-2 = MnSO4
|
||||||
-log_k 2.25
|
-gamma 0 -0.098
|
||||||
-delta_h 3.37 kcal
|
-log_k 1.408; -delta_h 21.55
|
||||||
-Vm -1.31 -1.83 62.3 -2.7
|
-Vm 1.88 6.5 10 -3 0.1
|
||||||
Mn+2 + 2 NO3- = Mn(NO3)2
|
Mn+2 + 2 NO3- = Mn(NO3)2
|
||||||
-log_k 0.6
|
-log_k 0.6
|
||||||
-delta_h -0.396 kcal
|
-delta_h -0.396 kcal
|
||||||
@ -700,7 +707,8 @@ Ba+2 + HCO3- = BaHCO3+
|
|||||||
-delta_h 5.56 kcal
|
-delta_h 5.56 kcal
|
||||||
-analytic -3.0938 0.013669
|
-analytic -3.0938 0.013669
|
||||||
Ba+2 + SO4-2 = BaSO4
|
Ba+2 + SO4-2 = BaSO4
|
||||||
-log_k 2.7
|
-log_k 3.457; -delta_h 26.15
|
||||||
|
-vm -6.25 24.66 -4.38 10.97 0.5
|
||||||
Sr+2 + H2O = SrOH+ + H+
|
Sr+2 + H2O = SrOH+ + H+
|
||||||
-log_k -13.29
|
-log_k -13.29
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
@ -819,12 +827,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
|
|||||||
Zn+2 + HCO3- = ZnHCO3+
|
Zn+2 + HCO3- = ZnHCO3+
|
||||||
-log_k 2.1
|
-log_k 2.1
|
||||||
Zn+2 + SO4-2 = ZnSO4
|
Zn+2 + SO4-2 = ZnSO4
|
||||||
-log_k 2.37
|
-gamma 0 0.1
|
||||||
-delta_h 1.36 kcal
|
-log_k 2.26; -delta_h 16.15
|
||||||
-Vm 2.51 0 18.8
|
-Vm 0.409 6.5 2 -3 0
|
||||||
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
||||||
-log_k 3.28
|
-gamma 0.59 0.1
|
||||||
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
|
-log_k 1.15; -delta_h 17.52
|
||||||
|
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
|
||||||
Zn+2 + Br- = ZnBr+
|
Zn+2 + Br- = ZnBr+
|
||||||
-log_k -0.58
|
-log_k -0.58
|
||||||
Zn+2 + 2 Br- = ZnBr2
|
Zn+2 + 2 Br- = ZnBr2
|
||||||
@ -870,12 +879,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
|
|||||||
Cd+2 + HCO3- = CdHCO3+
|
Cd+2 + HCO3- = CdHCO3+
|
||||||
-log_k 1.5
|
-log_k 1.5
|
||||||
Cd+2 + SO4-2 = CdSO4
|
Cd+2 + SO4-2 = CdSO4
|
||||||
-log_k 2.46
|
-gamma 0 0.1
|
||||||
-delta_h 1.08 kcal
|
-log_k 1.016; -delta_h 6.84
|
||||||
-Vm 10.4 0 57.9
|
-Vm 2.11 6.5 10 -3 0.1
|
||||||
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
||||||
-log_k 3.5
|
-gamma 5.201 -0.1
|
||||||
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
|
-log_k 2.688; -delta_h 0.19
|
||||||
|
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
|
||||||
Cd+2 + Br- = CdBr+
|
Cd+2 + Br- = CdBr+
|
||||||
-log_k 2.17
|
-log_k 2.17
|
||||||
-delta_h -0.81 kcal
|
-delta_h -0.81 kcal
|
||||||
@ -995,29 +1005,24 @@ Witherite
|
|||||||
-Vm 46
|
-Vm 46
|
||||||
Gypsum
|
Gypsum
|
||||||
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||||
-log_k -4.58
|
-log_k -4.55; -delta_h -6.70
|
||||||
-delta_h -0.109 kcal
|
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
|
||||||
-analytic 68.2401 0 -3221.51 -25.0627
|
-Vm 73.9
|
||||||
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
|
|
||||||
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
|
|
||||||
Anhydrite
|
Anhydrite
|
||||||
CaSO4 = Ca+2 + SO4-2
|
CaSO4 = Ca+2 + SO4-2
|
||||||
-log_k -4.36
|
log_k -4.25; -delta_h -22.4
|
||||||
-delta_h -1.71 kcal
|
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
||||||
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
|
||||||
-Vm 46.1 # 136.14 / 2.95
|
-Vm 46.1 # 136.14 / 2.95
|
||||||
Celestite
|
Celestite
|
||||||
SrSO4 = Sr+2 + SO4-2
|
SrSO4 = Sr+2 + SO4-2
|
||||||
-log_k -6.63
|
-log_k -6.63
|
||||||
-delta_h -4.037 kcal
|
-delta_h -4.037 kcal
|
||||||
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
|
|
||||||
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
||||||
-Vm 46.4
|
-Vm 46.4
|
||||||
Barite
|
Barite
|
||||||
BaSO4 = Ba+2 + SO4-2
|
BaSO4 = Ba+2 + SO4-2
|
||||||
-log_k -9.97
|
-log_k -9.89; -delta_h 11.82
|
||||||
-delta_h 6.35 kcal
|
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
|
||||||
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
|
|
||||||
-Vm 52.9
|
-Vm 52.9
|
||||||
Arcanite
|
Arcanite
|
||||||
K2SO4 = SO4-2 + 2 K+
|
K2SO4 = SO4-2 + 2 K+
|
||||||
@ -1027,12 +1032,14 @@ Arcanite
|
|||||||
-Vm 65.5
|
-Vm 65.5
|
||||||
Mirabilite
|
Mirabilite
|
||||||
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
||||||
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
|
-log_k -0.706; -delta_h 124
|
||||||
|
-analytical_expression -53.037 0.1242 4562 # ref. 3
|
||||||
Vm 216
|
Vm 216
|
||||||
Thenardite
|
Thenardite
|
||||||
Na2SO4 = 2 Na+ + SO4-2
|
Na2SO4 = 2 Na+ + SO4-2
|
||||||
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
|
-log_k 0.65; -delta_h -23.1
|
||||||
-Vm 52.9
|
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
|
||||||
|
Vm 52.9
|
||||||
Epsomite
|
Epsomite
|
||||||
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
||||||
log_k -1.74; -delta_h 10.57 kJ
|
log_k -1.74; -delta_h 10.57 kJ
|
||||||
@ -1905,7 +1912,6 @@ Pyrolusite
|
|||||||
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
|
110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME
|
||||||
200 SAVE moles * SOLN_VOL
|
200 SAVE moles * SOLN_VOL
|
||||||
-end
|
-end
|
||||||
|
|
||||||
END
|
END
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
#(a) means amorphous. (d) means disordered, or less crystalline.
|
#(a) means amorphous. (d) means disordered, or less crystalline.
|
||||||
@ -1947,14 +1953,14 @@ END
|
|||||||
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
|
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
|
||||||
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
|
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
|
||||||
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
||||||
# a0 = -gamma x for cations, = 0 for anions.
|
# a0 = -gamma x for cations, = 0 for anions (or fitted).
|
||||||
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
|
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
||||||
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
||||||
# Parameters are for calculating the B and D terms:
|
# Parameters are for calculating the B and D terms:
|
||||||
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
|
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
|
||||||
# # b0 b1 b2 d1 d2 d3 tan
|
# # b0 b1 b2 d1 d2 d3 tan
|
||||||
# z_i is absolute charge number, m_i is molality of i
|
# z_i is absolute charge number, m_i is molality of i
|
||||||
# B_i = b0 + b1 exp(-b2 * tc)
|
# B_i = b0 + b1 exp(-b2 * tc)
|
||||||
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
||||||
|
|||||||
@ -4,7 +4,7 @@
|
|||||||
|
|
||||||
SOLUTION_MASTER_SPECIES
|
SOLUTION_MASTER_SPECIES
|
||||||
#
|
#
|
||||||
#element species alk gfw_formula element_gfw
|
#element species alk gfw_formula element_gfw
|
||||||
#
|
#
|
||||||
H H+ -1 H 1.008
|
H H+ -1 H 1.008
|
||||||
H(0) H2 0 H
|
H(0) H2 0 H
|
||||||
@ -40,7 +40,7 @@ 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
|
||||||
@ -66,7 +66,7 @@ H+ = H+
|
|||||||
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
|
-dw 9.31e-9 838 6.96 -2.285 0.206 24.01 0
|
||||||
# Dw(25 C) dw_T a a2 visc a3 a_v_dif
|
# Dw(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 for tracer diffusion.
|
# a = DH ion size (= 3.5 - 25), a2 = exponent (= 0 2.5), visc = viscosity exponent (= 0 2.5), a3 = switch [a3(H+) = 24.01 = new dw calculation from A.D. 2024], a_v_dif = exponent in (viscos_0_tc / viscos)^a_v_dif for tracer diffusion.
|
||||||
|
|
||||||
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
# For SC, Dw(TK) *= (viscos_0_tc / viscos)^visc (visc = 0.206 for H+)
|
||||||
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5, in Onsager-Falkenhagen eqn. (For H+, the reference ion, vm = v0 = 0, a *= (1 + mu)^a2.)
|
||||||
@ -76,7 +76,7 @@ H+ = H+
|
|||||||
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
# If a_v_dif <> 0, Dw(TK) *= (viscos_0_tc / viscos)^a_v_dif in TRANSPORT.
|
||||||
e- = e-
|
e- = e-
|
||||||
H2O = H2O
|
H2O = H2O
|
||||||
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
|
-dw 2.299e-9 -249 # Holz et al., Phys. Chem. Chem. Phys., 2000, 2, 4740.
|
||||||
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
# H2O + 0.01e- = H2O-0.01; -log_k -9 # aids convergence
|
||||||
Li+ = Li+
|
Li+ = Li+
|
||||||
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
-gamma 6 0 # The apparent volume parameters are defined in ref. 1 & 2
|
||||||
@ -143,20 +143,20 @@ CO3-2 = CO3-2
|
|||||||
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
-viscosity -0.5 0.6521 5.44e-3 1.06e-3 -2.18e-2 1.208 -2.147
|
||||||
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
-dw 0.955e-9 -103 2.246 7.13e-2 0.3686
|
||||||
SO4-2 = SO4-2
|
SO4-2 = SO4-2
|
||||||
-gamma 5 -0.04
|
-gamma 5.0 -0.04
|
||||||
-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
|
-Vm 5.36 10.69 33.566 -15.03 4.2582 25 0.341 153.8 1.089e-2 0.9224 # with Na2SO4 & better calculation of sulfates' solubilities in NaCl
|
||||||
-viscosity -0.3 0.501 2.57e-3 0.195 3.14e-2 2.015 0.605
|
-viscosity -0.5 0.521 4.2e-4 9.78e-3 1.24e-2 2.5 -4.94e-2
|
||||||
-dw 1.07e-9 -114 17 6.02e-2 4.94e-2
|
-dw 1.07e-9 -77.4 10.14 0.5 0.5549
|
||||||
NO3- = NO3-
|
NO3- = NO3-
|
||||||
-gamma 3 0
|
-gamma 3 0
|
||||||
-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 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
# -viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
# -dw 1.98e-9 203 1.47 2.644 6.81e-2
|
# -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
|
||||||
@ -206,14 +206,14 @@ H2Sg = H2Sg # H2S
|
|||||||
-dw 2.1e-9
|
-dw 2.1e-9
|
||||||
# aqueous species
|
# aqueous species
|
||||||
H2O = OH- + H+
|
H2O = OH- + H+
|
||||||
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
|
||||||
-gamma 3.5 0
|
-gamma 3.5 0
|
||||||
|
-analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5
|
||||||
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
-Vm -9.66 28.5 80 -22.9 1.89 0 1.09 0 0 1
|
||||||
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
-viscosity -2.26e-2 0.106 2.184e-2 -3.2e-3 0 0.4082 -1.634 # < 5 M Li,Na,KOH
|
||||||
-dw 5.27e-9 478 0.8695
|
-dw 5.27e-9 478 0.8695
|
||||||
2 H2O = O2 + 4 H+ + 4 e-
|
2 H2O = O2 + 4 H+ + 4 e-
|
||||||
-log_k -86.08
|
-log_k -86.06; -delta_h 138.43 kcal
|
||||||
-delta_h 134.79 kcal
|
-analytic -1e3 -0.322 -5897.7 416.82 0 -1.88e-5
|
||||||
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
-Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt
|
||||||
-dw 2.35e-9
|
-dw 2.35e-9
|
||||||
2 H+ + 2 e- = H2
|
2 H+ + 2 e- = H2
|
||||||
@ -300,8 +300,8 @@ NO3- + 2 H+ + 2 e- = NO2- + H2O
|
|||||||
-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- = NH4+ + 3 H2O
|
NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O
|
||||||
-log_k 119.077
|
-log_k 119.077
|
||||||
-delta_h -187.055 kcal
|
-delta_h -187.055 kcal
|
||||||
-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 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
-viscosity 6.94e-2 -0.141 2.04e-2 9.4e-3 3.73e-2 0.898
|
||||||
@ -316,11 +316,11 @@ NH4+ = NH3 + H+
|
|||||||
-dw 2.28e-9
|
-dw 2.28e-9
|
||||||
#AmmH+ + SO4-2 = AmmHSO4-
|
#AmmH+ + SO4-2 = AmmHSO4-
|
||||||
NH4+ + SO4-2 = NH4SO4-
|
NH4+ + SO4-2 = NH4SO4-
|
||||||
-gamma 2.10 -0.0419
|
-gamma 3.64 -4.75e-2
|
||||||
-log_k 1.212; -delta_h 8.61 kJ
|
-log_k 1.276; -delta_h -3.24 kcal
|
||||||
-Vm -8.78 0 -36.09 0 -8.60 0 87.62 0 -0.3123 0.1172
|
-Vm 6.64 8.5 -5.84 -3.1 2 0 19.24 0 -7.84e-2 0.289
|
||||||
-viscosity 0 0.121 -8e-3 0.177 -8e-3 0.512 0.629
|
-viscosity 0.267 -0.207 9.75e-2 6.18e-2 1.99e-2 1.166 0.61
|
||||||
-dw 0.9e-9 100 2.1 2 0
|
-dw 1.56e-9 498 25 0.5 0.684
|
||||||
H3BO3 = H2BO3- + H+
|
H3BO3 = H2BO3- + H+
|
||||||
-log_k -9.24
|
-log_k -9.24
|
||||||
-delta_h 3.224 kcal
|
-delta_h 3.224 kcal
|
||||||
@ -375,10 +375,11 @@ Ca+2 + CO3-2 + H+ = CaHCO3+
|
|||||||
-Vm 3.19 .01 5.75 -2.78 .308 5.4
|
-Vm 3.19 .01 5.75 -2.78 .308 5.4
|
||||||
-dw 5.06e-10
|
-dw 5.06e-10
|
||||||
Ca+2 + SO4-2 = CaSO4
|
Ca+2 + SO4-2 = CaSO4
|
||||||
-log_k 2.25
|
-gamma 0 4.45e-2
|
||||||
-delta_h 1.325 kcal
|
-log_k 2.14; -delta_h 24.4
|
||||||
-dw 4.71e-10
|
-analytical_expression 1.478 8.29e-3 -538.2
|
||||||
-Vm 2.791 -.9666 6.13 -2.739 -.001 # supcrt
|
-vm 2.7 2 2 -3.7
|
||||||
|
-dw 4.71e-9
|
||||||
Ca+2 + HSO4- = CaHSO4+
|
Ca+2 + HSO4- = CaHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Ca+2 + PO4-3 = CaPO4-
|
Ca+2 + PO4-3 = CaPO4-
|
||||||
@ -415,19 +416,19 @@ Mg+2 + H+ + CO3-2 = MgHCO3+
|
|||||||
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
-Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt
|
||||||
-dw 4.78e-10
|
-dw 4.78e-10
|
||||||
Mg+2 + SO4-2 = MgSO4
|
Mg+2 + SO4-2 = MgSO4
|
||||||
-gamma 0 0.2
|
-gamma 0 0.20
|
||||||
-log_k 2.42; -delta_h 19 kJ
|
-log_k 2.42; -delta_h 19.0
|
||||||
-analytical_expression 0 9.64e-3 -136 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 9.64e-3 -136 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm 8.65 -10.21 29.58 -18.6 1.061
|
-Vm 11.92 -27.758 29.752 -10.302 -0.1
|
||||||
-viscosity 0.318 -5.4e-4 -3.42e-2 0.708 3.7e-3 0.696
|
-viscosity -0.799 1 2.2e-4 8.53e-2 -4.6e-3 1.35 -0.796
|
||||||
-dw 4.45e-10
|
-dw 4.45e-10
|
||||||
SO4-2 + MgSO4 = Mg(SO4)2-2
|
SO4-2 + MgSO4 = Mg(SO4)2-2
|
||||||
-gamma 7 0.047
|
-gamma 7 0.047
|
||||||
-log_k 0.52; -delta_h -13.6 kJ
|
-log_k 0.52; -delta_h -13.6
|
||||||
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # mean salt gamma from Pitzer.dat and epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
-analytical_expression 0 -1.51e-3 0 0 8.604e4 # epsomite/hexahydrite/kieserite solubilities, 0 - 200 oC
|
||||||
-Vm -8.14 -62.2 -15.96 3.29 -3.01 0 150 0 0.153 3.79e-2
|
-Vm 4.248 9.83 -7 -2.672 2 3.5 5 100 0.3359 9.518e-2
|
||||||
-viscosity -0.169 5e-4 -5.69e-2 0.11 2.03e-3 2.027 -1e-3
|
-viscosity 0.324 6.84e-2 -2.09e-2 0.104 6.19e-3 1.983 1e-3
|
||||||
-dw 0.845e-9 -200 8 0 0.965
|
-dw 1.11e-9 -500 3.5 0.5 0.731
|
||||||
Mg+2 + PO4-3 = MgPO4-
|
Mg+2 + PO4-3 = MgPO4-
|
||||||
-log_k 6.589
|
-log_k 6.589
|
||||||
-delta_h 3.1 kcal
|
-delta_h 3.1 kcal
|
||||||
@ -453,12 +454,19 @@ Na+ + HCO3- = NaHCO3
|
|||||||
-viscosity -4e-2 -2.717 1.67e-5
|
-viscosity -4e-2 -2.717 1.67e-5
|
||||||
-dw 6.73e-10
|
-dw 6.73e-10
|
||||||
Na+ + SO4-2 = NaSO4-
|
Na+ + SO4-2 = NaSO4-
|
||||||
-gamma 5.5 0
|
-gamma 3.5 0.1072
|
||||||
-log_k 0.6; -delta_h -14.4 kJ
|
-log_k 0.94; -delta_h 8.23
|
||||||
-analytical_expression 255.903 0.10057 0 -1.11138e2 -8.5983e5 # mirabilite/thenardite solubilities, 0 - 200 oC
|
-analytical_expression -0.304 4.51e-3 -28.9 # mirabilite/thenardite solubilities, 0 - 200 oC
|
||||||
-Vm 1.99 -10.78 21.88 -12.7 1.601 5 32.38 501 1.565e-2 0.2325
|
-Vm 8.523 -4.685 -8.61 0.106 2.7 25 3.634 13.4 3.738e-2 0.5476
|
||||||
-viscosity 0.2 -5.93e-2 -4e-4 8.46e-3 1.78e-3 2.308 -0.208
|
-viscosity -1 0.33 0.128 1.143 7.7e-4 1.9e-2 -0.387
|
||||||
-dw 1.13e-9 -23 8.5 0.392 0.521
|
-dw 4e-10 -200 3.5 0.5 0.5
|
||||||
|
2 Na+ + SO4-2 = Na2SO4
|
||||||
|
-gamma 0 8.85e-2
|
||||||
|
-log_k -2.37; -delta_h 82
|
||||||
|
-analytical_expression 15.432 -5.75e-3 -4796 # sulfates solubilities in NaCl
|
||||||
|
-Vm 9.405 -15.5 25 8.4 0.25
|
||||||
|
-viscosity -0.5 0.485 -1e-3 0.147 0 0.947 -0.175
|
||||||
|
-dw 0.8e-9
|
||||||
Na+ + HPO4-2 = NaHPO4-
|
Na+ + HPO4-2 = NaHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -473,11 +481,11 @@ K+ + HCO3- = KHCO3
|
|||||||
-viscosity 0.7 -1.289 9e-2
|
-viscosity 0.7 -1.289 9e-2
|
||||||
K+ + SO4-2 = KSO4-
|
K+ + SO4-2 = KSO4-
|
||||||
-gamma 5.4 0.19
|
-gamma 5.4 0.19
|
||||||
-log_k 0.6; -delta_h -10.4 kJ
|
-log_k 1.18; -delta_h 3
|
||||||
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
-analytical_expression -3.0246 9.986e-3 0 0 1.093e5 # arcanite solubility, 0 - 200 oC
|
||||||
-Vm 13.48 -18.03 61.74 -19.6 2.046 5.4 -17.32 0 0.1522 1.919
|
-Vm 3.443 5.04 13 -3.324 2.447 0 20 0 7.77e-3 0.3497
|
||||||
-viscosity -1 1.06 1e-4 -0.464 3.78e-2 0.539 -0.69
|
-viscosity 0.107 0.19 2.23e-2 -0.148 -4.91e-2 0.537 0.195
|
||||||
-dw 0.9e-9 63 8.48 0 1.8
|
-dw 1.22e-9 100 25 0.5 2.5
|
||||||
K+ + HPO4-2 = KHPO4-
|
K+ + HPO4-2 = KHPO4-
|
||||||
-log_k 0.29
|
-log_k 0.29
|
||||||
-gamma 5.4 0
|
-gamma 5.4 0
|
||||||
@ -497,9 +505,8 @@ Fe+2 + CO3-2 = FeCO3
|
|||||||
Fe+2 + HCO3- = FeHCO3+
|
Fe+2 + HCO3- = FeHCO3+
|
||||||
-log_k 2
|
-log_k 2
|
||||||
Fe+2 + SO4-2 = FeSO4
|
Fe+2 + SO4-2 = FeSO4
|
||||||
-log_k 2.25
|
-log_k 2.25; -delta_h 3.23 kcal
|
||||||
-delta_h 3.23 kcal
|
-Vm 5.8 6.5 3.7 -3 -0.09
|
||||||
-Vm -13 0 123
|
|
||||||
Fe+2 + HSO4- = FeHSO4+
|
Fe+2 + HSO4- = FeHSO4+
|
||||||
-log_k 1.08
|
-log_k 1.08
|
||||||
Fe+2 + 2 HS- = Fe(HS)2
|
Fe+2 + 2 HS- = Fe(HS)2
|
||||||
@ -601,9 +608,9 @@ Mn+2 + HCO3- = MnHCO3+
|
|||||||
-log_k 1.95
|
-log_k 1.95
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
Mn+2 + SO4-2 = MnSO4
|
Mn+2 + SO4-2 = MnSO4
|
||||||
-log_k 2.25
|
-gamma 0 -0.098
|
||||||
-delta_h 3.37 kcal
|
-log_k 1.408; -delta_h 21.55
|
||||||
-Vm -1.31 -1.83 62.3 -2.7
|
-Vm 1.88 6.5 10 -3 0.1
|
||||||
Mn+2 + 2 NO3- = Mn(NO3)2
|
Mn+2 + 2 NO3- = Mn(NO3)2
|
||||||
-log_k 0.6
|
-log_k 0.6
|
||||||
-delta_h -0.396 kcal
|
-delta_h -0.396 kcal
|
||||||
@ -696,7 +703,8 @@ Ba+2 + HCO3- = BaHCO3+
|
|||||||
-delta_h 5.56 kcal
|
-delta_h 5.56 kcal
|
||||||
-analytic -3.0938 0.013669
|
-analytic -3.0938 0.013669
|
||||||
Ba+2 + SO4-2 = BaSO4
|
Ba+2 + SO4-2 = BaSO4
|
||||||
-log_k 2.7
|
-log_k 3.457; -delta_h 26.15
|
||||||
|
-vm -6.25 24.66 -4.38 10.97 0.5
|
||||||
Sr+2 + H2O = SrOH+ + H+
|
Sr+2 + H2O = SrOH+ + H+
|
||||||
-log_k -13.29
|
-log_k -13.29
|
||||||
-gamma 5 0
|
-gamma 5 0
|
||||||
@ -815,12 +823,13 @@ Zn+2 + 2 CO3-2 = Zn(CO3)2-2
|
|||||||
Zn+2 + HCO3- = ZnHCO3+
|
Zn+2 + HCO3- = ZnHCO3+
|
||||||
-log_k 2.1
|
-log_k 2.1
|
||||||
Zn+2 + SO4-2 = ZnSO4
|
Zn+2 + SO4-2 = ZnSO4
|
||||||
-log_k 2.37
|
-gamma 0 0.1
|
||||||
-delta_h 1.36 kcal
|
-log_k 2.26; -delta_h 16.15
|
||||||
-Vm 2.51 0 18.8
|
-Vm 0.409 6.5 2 -3 0
|
||||||
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
Zn+2 + 2 SO4-2 = Zn(SO4)2-2
|
||||||
-log_k 3.28
|
-gamma 0.59 0.1
|
||||||
-Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1
|
-log_k 1.15; -delta_h 17.52
|
||||||
|
-Vm 9.21 10.6 9 -3.2 3.8 25 0 100 -1e-3 0.256
|
||||||
Zn+2 + Br- = ZnBr+
|
Zn+2 + Br- = ZnBr+
|
||||||
-log_k -0.58
|
-log_k -0.58
|
||||||
Zn+2 + 2 Br- = ZnBr2
|
Zn+2 + 2 Br- = ZnBr2
|
||||||
@ -866,12 +875,13 @@ Cd+2 + 2 CO3-2 = Cd(CO3)2-2
|
|||||||
Cd+2 + HCO3- = CdHCO3+
|
Cd+2 + HCO3- = CdHCO3+
|
||||||
-log_k 1.5
|
-log_k 1.5
|
||||||
Cd+2 + SO4-2 = CdSO4
|
Cd+2 + SO4-2 = CdSO4
|
||||||
-log_k 2.46
|
-gamma 0 0.1
|
||||||
-delta_h 1.08 kcal
|
-log_k 1.016; -delta_h 6.84
|
||||||
-Vm 10.4 0 57.9
|
-Vm 2.11 6.5 10 -3 0.1
|
||||||
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
Cd+2 + 2 SO4-2 = Cd(SO4)2-2
|
||||||
-log_k 3.5
|
-gamma 5.201 -0.1
|
||||||
-Vm -6.29 0 -93 0 9.5 7 0 0 0 1
|
-log_k 2.688; -delta_h 0.19
|
||||||
|
-Vm 9.14 10.6 -3.06 -3.2 3.8 7.44 1.27 0.32 -1e-3 2.5
|
||||||
Cd+2 + Br- = CdBr+
|
Cd+2 + Br- = CdBr+
|
||||||
-log_k 2.17
|
-log_k 2.17
|
||||||
-delta_h -0.81 kcal
|
-delta_h -0.81 kcal
|
||||||
@ -991,29 +1001,24 @@ Witherite
|
|||||||
-Vm 46
|
-Vm 46
|
||||||
Gypsum
|
Gypsum
|
||||||
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O
|
||||||
-log_k -4.58
|
-log_k -4.55; -delta_h -6.70
|
||||||
-delta_h -0.109 kcal
|
-analytical_expression 72.244 -1.474e-2 -4040 -23.7823 # fits the appendix data of Appelo, 2015, AG 55, 62
|
||||||
-analytic 68.2401 0 -3221.51 -25.0627
|
-Vm 73.9
|
||||||
-analytical_expression 93.7 5.99E-3 -4e3 -35.019 # better fits the appendix data of Appelo, 2015, AG 55, 62
|
|
||||||
-Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol)
|
|
||||||
Anhydrite
|
Anhydrite
|
||||||
CaSO4 = Ca+2 + SO4-2
|
CaSO4 = Ca+2 + SO4-2
|
||||||
-log_k -4.36
|
log_k -4.25; -delta_h -22.4
|
||||||
-delta_h -1.71 kcal
|
-analytical_expression 5.725 -2.478e-2 -790.4 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
||||||
-analytic 84.9 0 -3135.12 -31.79 # 50 - 160oC, 1 - 1e3 atm, anhydrite dissolution, Blount and Dickson, 1973, Am. Mineral. 58, 323
|
|
||||||
-Vm 46.1 # 136.14 / 2.95
|
-Vm 46.1 # 136.14 / 2.95
|
||||||
Celestite
|
Celestite
|
||||||
SrSO4 = Sr+2 + SO4-2
|
SrSO4 = Sr+2 + SO4-2
|
||||||
-log_k -6.63
|
-log_k -6.63
|
||||||
-delta_h -4.037 kcal
|
-delta_h -4.037 kcal
|
||||||
# -analytic -14805.9622 -2.4660924 756968.533 5436.3588 -40553604.0
|
|
||||||
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
-analytic -7.14 6.11e-3 75 0 0 -1.79e-5 # Howell et al., 1992, JCED 37, 464
|
||||||
-Vm 46.4
|
-Vm 46.4
|
||||||
Barite
|
Barite
|
||||||
BaSO4 = Ba+2 + SO4-2
|
BaSO4 = Ba+2 + SO4-2
|
||||||
-log_k -9.97
|
-log_k -9.89; -delta_h 11.82
|
||||||
-delta_h 6.35 kcal
|
-analytical_expression -34.438 -3.316e-2 -1500 15.9485 # Blount 1977; Templeton, 1960
|
||||||
-analytical_expression -282.43 -8.972e-2 5822 113.08 # Blount 1977; Templeton, 1960
|
|
||||||
-Vm 52.9
|
-Vm 52.9
|
||||||
Arcanite
|
Arcanite
|
||||||
K2SO4 = SO4-2 + 2 K+
|
K2SO4 = SO4-2 + 2 K+
|
||||||
@ -1023,12 +1028,14 @@ Arcanite
|
|||||||
-Vm 65.5
|
-Vm 65.5
|
||||||
Mirabilite
|
Mirabilite
|
||||||
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O
|
||||||
-analytical_expression -301.9326 -0.16232 0 141.078 # ref. 3
|
-log_k -0.706; -delta_h 124
|
||||||
|
-analytical_expression -53.037 0.1242 4562 # ref. 3
|
||||||
Vm 216
|
Vm 216
|
||||||
Thenardite
|
Thenardite
|
||||||
Na2SO4 = 2 Na+ + SO4-2
|
Na2SO4 = 2 Na+ + SO4-2
|
||||||
-analytical_expression 57.185 8.6024e-2 0 -30.8341 0 -7.6905e-5 # ref. 3
|
-log_k 0.65; -delta_h -23.1
|
||||||
-Vm 52.9
|
-analytical_expression 159.849 1.699e-2 -5000 -59.6073 # ref. 3
|
||||||
|
Vm 52.9
|
||||||
Epsomite
|
Epsomite
|
||||||
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O
|
||||||
log_k -1.74; -delta_h 10.57 kJ
|
log_k -1.74; -delta_h 10.57 kJ
|
||||||
@ -1240,7 +1247,7 @@ 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
|
||||||
@ -3133,14 +3140,14 @@ Wollastonite -6.97 700 56 0.4 0 0
|
|||||||
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
|
# Av is the Debye-Hückel limiting slope (DH_AV in PHREEQC basic).
|
||||||
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
|
# a0 is the ion-size parameter in the extended Debye-Hückel equation:
|
||||||
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
# f(I^0.5) = I^0.5 / (1 + a0 * DH_B * I^0.5),
|
||||||
# a0 = -gamma x for cations, = 0 for anions.
|
# a0 = -gamma x for cations, = 0 for anions (or fitted).
|
||||||
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
|
# For details, consult ref. 1 and subroutine calc_vm(tc, pa) in prep.cpp.
|
||||||
# =============================================================================================
|
# =============================================================================================
|
||||||
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
# The viscosity is calculated with a (modified) Jones-Dole equation:
|
||||||
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
# viscos / viscos_0 = 1 + A * Sum(0.5 z_i m_i) + fan * Sum(B_i m_i + D_i m_i n_i)
|
||||||
# Parameters are for calculating the B and D terms:
|
# Parameters are for calculating the B and D terms:
|
||||||
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
|
# -viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 0
|
||||||
# # b0 b1 b2 d1 d2 d3 tan
|
# # b0 b1 b2 d1 d2 d3 tan
|
||||||
# z_i is absolute charge number, m_i is molality of i
|
# z_i is absolute charge number, m_i is molality of i
|
||||||
# B_i = b0 + b1 exp(-b2 * tc)
|
# B_i = b0 + b1 exp(-b2 * tc)
|
||||||
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
# fan = (2 - tan V_i / V_Cl-), corrects for the volume of anions and neutral species
|
||||||
|
|||||||
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Reference in New Issue
Block a user