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Tony's changes Mar 15, 2024
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David Parkhurst
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39130824b7
68
pitzer.dat
68
pitzer.dat
@ -36,47 +36,45 @@ Ntg Ntg 0 Ntg 28.0134 # N2 gas
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SOLUTION_SPECIES
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H+ = H+
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-viscosity 9.35e-2 -8.31e-2 2.487e-2 4.49e-4 2.01e-2 1.570 # for viscosity parameters see ref. 4
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-dw 9.31e-9 721 6.094 0.8090 3.161 24.01 # The dw parameters are defined in ref. 3.
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# Dw(25 C) dw_T a a2 visc a3
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# Dw(TK) = 9.31e-9 * exp(721 / TK - 721 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.161
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-dw 9.31e-9 823 5.314 0 3.0 24.01 # The dw parameters are # Dw(TK) = 9.31e-9 * exp(823 / TK - 823 / 298.15) * viscos_0_25 / viscos_0_tc * (viscos_0_tc / viscos)^3.0
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# a = DH ion size, a2 = exponent, visc = viscosity exponent, a3(H+) = 24.01 = new dw calculation from A.D. 2024
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# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0) / 5.2)^a2 * mu^0.5 (a3 = 5.2 = default, can be changed) in Falkenhagen's eqn.
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# a3 = -10 ? ka = DH_B * a * mu^a2 in Falkenhagen's eqn. (Define a3 = -10), in CO3-2 and HCO3-
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# a3 > 5 or a3 = 0 or not defined ? ka = DH_B * a * (1 + (vm - v0))^a2 * mu^0.5 in DHO eqn.
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# a3 = -10 ? ka = DH_B * a * mu^a2 in DHO. (Define a3 = -10.)
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# -5 < a3 < 5 ? ka = DH_B * a2 * mu^0.5 / (1 + mu^a3), Appelo, 2017: Dw(I) = Dw(TK) * exp(-a * DH_A * z * sqrt_mu / (1 + ka))
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e- = e-
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H2O = H2O
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-dw 2.299e-9 -254
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Li+ = Li+
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-Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # The apparent volume parameters are defined in ref. 1 & 2. For Li+ additional data from Ellis, 1968, J. Chem. Soc. A, 1138
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-viscosity 0.162 -2.41e-2 3.91e-2 9.6e-4 6.3e-4 2.094
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-dw 1.03e-9 -3 4.050 5.511 3.0
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-viscosity 0.162 -2.45e-2 3.73e-2 9.7e-4 8.1e-4 2.087 # < 10 M LiCl
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-dw 1.03e-9 -14 4.03 0.8341 1.679
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Na+ = Na+
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-Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566
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# for calculating densities (rho) when I > 3...
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# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
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# -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45
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-viscosity 0.1387 -8.66e-2 1.25e-2 1.45e-2 7.5e-3 1.062
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-dw 1.33e-9 -116 4.386 -2.808 0.6212
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-dw 1.33e-9 75 3.627 0 0.7037
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K+ = K+
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-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
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-Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1
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-viscosity 0.116 -0.191 1.52e-2 1.40e-2 2.59e-2 0.9028
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-dw 1.96e-9 258 3.048 1.746 0.4695
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-dw 1.96e-9 254 3.484 0 0.1964
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Mg+2 = Mg+2
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-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
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-Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1
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-viscosity 0.426 0 0 1.66e-3 4.32e-3 2.461
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-dw 0.705e-9 48 11.92 -2.921 0.9631
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-dw 0.705e-9 -4 5.569 0 1.047
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Ca+2 = Ca+2
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-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
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-Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # The apparent volume parameters are defined in ref. 1 & 2
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-viscosity 0.359 -0.158 4.2e-2 1.5e-3 8.04e-3 2.30 # ref. 4, CaCl2 < 6 M
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-dw 0.792e-9 -196 11.80 -2.743 0.9738
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-dw 0.792e-9 34 5.411 0 1.046
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Sr+2 = Sr+2
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-Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97
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-Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97
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-viscosity 0.472 -0.252 5.51e-3 3.67e-3 0 1.876
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-dw 0.794e-9 80 25 -2.335 3.0
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-dw 0.794e-9 160 0.680 0.767 1e-9 0.912
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Ba+2 = Ba+2
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-Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1
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-viscosity 0.339 -0.226 1.38e-2 3.06e-2 0 0.768
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-dw 0.848e-9 -35 22.78 -2.560 3.0
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-viscosity 0.338 -0.227 1.39e-2 3.07e-2 0 0.768
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-dw 0.848e-9 174 10.53 0 3.0
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Mn+2 = Mn+2
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-Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2
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-dw 0.688e-9
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@ -84,24 +82,24 @@ Fe+2 = Fe+2
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-Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1
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-dw 0.719e-9
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Cl- = Cl-
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-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
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-Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1
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-viscosity 0 0 0 0 0 0 1 # the reference solute
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-dw 2.033e-9 154 3.209 0.6865 0.7555
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-dw 2.033e-9 216 3.160 0.2071 0.7432
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CO3-2 = CO3-2
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-Vm 8.569 -10.40 -19.38 3e-4 4.61 0 2.99 0 -3.23e-2 0.872
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-viscosity -0.117 0.303 1.60e-2 4.4e-4 -2.85e-2 1.432 -2.01
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-dw 0.955e-9 17 4.219 0.3648 0.5628 -10
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-viscosity 0 0.296 3.63e-2 2e-4 -1.90e-2 1.881 -1.754
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-dw 0.955e-9 -60 2.257 0.1022 0.4136
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SO4-2 = SO4-2
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-Vm -7.77 43.17 141.1 -42.45 3.794 0.3377 -2.6556 352.2 1.647e-3 0.3786
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-viscosity -1.11e-2 0.1534 1.72e-2 4.45e-4 2.03e-2 2.986 0.248
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-dw 1.07e-9 7 2.826 0.101 0.6919
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-dw 1.07e-9 -68 0.3946 0.9106 0.8941
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B(OH)3 = B(OH)3
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-Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt
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-dw 1.1e-9
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Br- = Br-
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-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2
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-Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1
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-viscosity -1.16e-2 -5.23e-2 5.54e-2 1.22e-2 0.119 0.9969 0.818
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-dw 2.01e-9 117 5.941 -2.583 1e-9
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-dw 2.01e-9 139 2.949 0 1.321
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H4SiO4 = H4SiO4
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-Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1
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-dw 1.10e-9
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@ -126,14 +124,13 @@ H2O = OH- + H+
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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 80.0 -22.9 1.89 0 1.09 0 0 1
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-viscosity -5.45e-2 0.142 1.45e-2 -3e-5 0 3.231 -1.791 # < 5 M Li,Na,KOH
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-dw 5.27e-9 467 1.779 0.4280 0.3124
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-dw 5.27e-9 491 1.851 0 0.3256
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CO3-2 + H+ = HCO3-
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log_k 10.3393
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delta_h -3.561 kcal
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log_k 10.3393; delta_h -3.561 kcal
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-analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9
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-Vm 9.463 -2.49 -11.92 0 1.63 0 0 130 0 0.691
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-viscosity -1 1.34 -5.06e-3 1.29e-2 1.81e-2 -1.306 1.08
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-dw 1.18e-9 -133 3.421 0.2629 1e-9 -10
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-viscosity 0 0.633 7.2e-3 0 0 0 1.087
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-dw 1.18e-9 -108 9.955 0 1.4928
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CO3-2 + 2 H+ = CO2 + H2O
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log_k 16.6767
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delta_h -5.738 kcal
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@ -141,10 +138,11 @@ CO3-2 + 2 H+ = CO2 + H2O
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-Vm 7.29 0.92 2.07 -1.23 -1.60 # McBride et al. 2015, JCED 60, 171
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-dw 1.92e-9 -120 # TK dependence from Cadogan et al. 2014, , JCED 59, 519
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SO4-2 + H+ = HSO4-
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log_k 1.979; delta_h 4.91 kcal
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-analytic -5.3585 0.0183412 557.2461
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-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
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-dw 1.10e-9 165 25 0 1e-9 # a * Vm correction
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-log_k 1.988; -delta_h 3.85 kcal
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-analytic -56.889 0.006473 2307.9 19.8858
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-Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1
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-viscosity 3.29e-2 -4.86e-2 0.409 1e-5 4.23e-2 1.069 0.7371
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-dw 0.731e-9 1e3 7.082 3.0 0.860
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H2Sg = HSg- + H+
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log_k -6.994
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delta_h 5.30 kcal
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