SOLUTION_MASTER_SPECIES H H+ -1. H 1.008 H(1) H+ -1. 0.0 E e- 0.0 0.0 0.0 O H2O 0.0 O 16.00 O(-2) H2O 0.0 0.0 Ca Ca+2 0.0 Ca 40.08 Mg Mg+2 0.0 Mg 24.305 Na Na+ 0.0 Na 22.9898 K K+ 0.0 K 39.0983 Fe Fe+2 0.0 Fe 55.847 Mn Mn+2 0.0 Mn 54.938 Ba Ba+2 0.0 Ba 137.33 Sr Sr+2 0.0 Sr 87.62 Cl Cl- 0.0 Cl 35.453 C CO3-2 2.0 HCO3 12.0111 C(4) CO3-2 2.0 HCO3 12.0111 Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 S SO4-2 0.0 SO4 32.064 S(6) SO4-2 0.0 SO4 B B(OH)3 0.0 B 10.81 Li Li+ 0.0 Li 6.941 Br Br- 0.0 Br 79.904 SOLUTION_SPECIES H+ = H+ log_k 0.000 -dw 9.31e-9 e- = e- log_k 0.000 H2O = H2O log_k 0.000 Ca+2 = Ca+2 log_k 0.000 -dw 0.793e-9 -millero -19.69 0.1058 -0.001256 1.617 -0.075 0.0008262 Mg+2 = Mg+2 log_k 0.000 -dw 0.705e-9 -millero -22.32 0.0868 -0.0016 2.017 -0.125 0.001457 Na+ = Na+ log_k 0.000 -dw 1.33e-9 -millero -3.46 0.1092 -0.000768 2.698 -0.106 0.001651 K+ = K+ log_k 0.000 -dw 1.96e-9 -millero 7.26 0.0892 -0.000736 2.722 -0.101 0.00151 Fe+2 = Fe+2 log_k 0.000 -dw 0.719e-9 Mn+2 = Mn+2 log_k 0.000 -dw 0.688e-9 Ba+2 = Ba+2 log_k 0.000 -dw 0.848e-9 Sr+2 = Sr+2 log_k 0.000 -dw 0.794e-9 -millero -18.44 0.0082 -0.0006 1.727 -0.067 0.00084 Cl- = Cl- log_k 0.000 -dw 2.03e-9 -millero 16.37 0.0896 -0.001264 -1.494 0.034 -0.000621 CO3-2 = CO3-2 log_k 0.000 -dw 0.955e-9 -millero -8.74 0.300 -0.004064 5.65; # d is value for 25 oC, e and f not reported by Millero, 2000 SO4-2 = SO4-2 log_k 0.000 -dw 1.07e-9 -millero 9.26 0.284 -0.003808 0.4348 -0.0099143 -8.4762e-05 B(OH)3 = B(OH)3 log_k 0.000 -dw 1.1e-9 -millero 36.56 0.130 -0.00081 # d, e and f not reported by Millero, 2000 Li+ = Li+ log_k 0.000 -dw 1.03e-9 Br- = Br- log_k 0.000 -dw 2.01e-9 -millero 22.98 0.0934 -0.000968 -1.675 0.05 -0.001105 H2O = OH- + H+ log_k -13.998 delta_h 13.345 kcal # -analytic -283.971 -0.05069842 13323.0 102.24447 -1119669.0 -dw 5.27e-9 CO3-2 + H+ = HCO3- log_k 10.3393 delta_h -3.561 kcal -analytic 107.8975 0.03252849 -5151.79 -38.92561 563713.9 -dw 1.18e-9 -millero 21.07 0.185 -0.002248 2.29 -0.006644 -3.667E-06 CO3-2 + 2 H+ = CO2 + H2O log_k 16.6767 delta_h -5.738 kcal -analytic 464.1925 0.09344813 -26986.16 -165.75951 2248628.9 -dw 1.92e-9 #CO3-2 + 2 H+ = CO2 + H2O # log_k 16.681 # delta_h -5.738 kcal # -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 SO4-2 + H+ = HSO4- log_k 1.979 delta_h 4.91 kcal -analytic -5.3585 0.0183412 557.2461 -dw 1.33e-9 B(OH)3 + H2O = B(OH)4- + H+ log_k -9.239 delta_h 0 kcal 3B(OH)3 = B3O3(OH)4- + 2H2O + H+ log_k -7.528 delta_h 0 kcal 4B(OH)3 = B4O5(OH)4-2 + 3H2O + 2H+ log_k -16.134 delta_h 0 kcal Ca+2 + B(OH)3 + H2O = CaB(OH)4+ + H+ log_k -7.589 delta_h 0 kcal Mg+2 + B(OH)3 + H2O = MgB(OH)4+ + H+ log_k -7.840 delta_h 0 kcal Ca+2 + CO3-2 = CaCO3 log_k 3.151 delta_h 3.547 kcal -analytic -1228.806 -0.299440 35512.75 485.818 -dw 4.46e-10 # complexes: calc'd with the Pikal formula Mg+2 + H2O = MgOH+ + H+ log_k -11.809 delta_h 15.419 kcal Mg+2 + CO3-2 = MgCO3 log_k 2.928 delta_h 2.535 kcal -analytic -32.225 0.0 1093.486 12.72433 -dw 4.21e-10 PHASES Anhydrite CaSO4 = Ca+2 + SO4-2 log_k -4.362 -analytic 422.950 0.0 -18431. -147.708 Aragonite CaCO3 = CO3-2 + Ca+2 log_k -8.336 delta_h -2.589 kcal -analytic -171.8607 -.077993 2903.293 71.595 Arcanite K2SO4 = + 1.0000 SO4-- + 2.0000 K+ log_k -1.776 -analytic 2.823 0.0 -1371.2 Bischofite MgCl2:6H2O = + 1.0000 Mg++ + 2.0000 Cl- + 6.0000 H2O log_k 4.455 -analytic 3.524 0.0 277.6 Bloedite Na2Mg(SO4)2:4H2O = + 1.0000 Mg++ + 2.0000 Na+ + 2.0000 SO4-- + 4.0000 H2O log_k -2.347 -delta_H 0 # Not possible to calculate enthalpy of reaction Bloedite Brucite Mg(OH)2 = + 1.0000 Mg++ + 2.0000 OH- log_k -10.88 -delta_H 4.85 kcal/mol # -analytic -1.0280e+002 -1.9759e-002 9.0180e+003 3.8282e+001 1.4075e+002 # -Range: 0-300 Burkeite Na6CO3(SO4)2 = + 1.0000 CO3-2 + 2.0000 SO4-- + 6.0000 Na+ log_k -0.772 Calcite CaCO3 = CO3-2 + Ca+2 log_k -8.406 delta_h -2.297 kcal -analytic -171.8329 -0.077993 2839.319 71.595 Carnallite KMgCl3:6H2O = K+ + Mg++ + 3Cl- + 6H2O log_k 4.330 Celestite SrSO4 = Sr+2 + SO4-2 log_k -6.630 -analytic 35.3106 -0.00422837 0. -14.99586 -318312. Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 log_k -17.083 delta_h -9.436 kcal Epsomite MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O log_k -1.881 -analytical 1.718 0.0 -1073. Gaylussite CaNa2(CO3)2:5H2O = Ca+2 + 2 CO3-2 + 2 Na+ + 5 H2O log_k -9.421 Glaserite NaK3(SO4)2 = Na+ + 3K+ + 2SO4-2 log_k -3.803 Glauberite Na2Ca(SO4)2 = Ca+2 + 2 Na+ + 2 SO4-2 log_k -5.245 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O log_k -4.581 delta_h -0.109 kcal -analytic 90.318 0.0 -4213. -32.641 Halite NaCl = Cl- + Na+ log_k 1.570 -analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. Hexahydrite MgSO4:6H2O = Mg+2 + SO4-2 + 6 H2O log_k -1.635 -analytic -62.666 0.0 1828. 22.187 Kainite KMgClSO4:3H2O = Cl- + K+ + Mg+2 + SO4-2 + 3 H2O log_k -0.193 Kalicinite KHCO3 = K+ + H+ + CO3-2 log_k -10.058 Kieserite MgSO4:H2O = Mg+2 + SO4-2 + H2O log_k -0.123 Labile_S Na4Ca(SO4)3:2H2O = 4Na+ + Ca+2 + 3SO4-2 + 2H2O log_k -5.672 Leonhardite MgSO4:4H2O = Mg+2 + SO4-2 + 4H2O log_k -0.887 Leonite K2Mg(SO4)2:4H2O = Mg+2 + 2 K+ + 2 SO4-2 + 4 H2O log_k -3.979 Magnesite MgCO3 = CO3-2 + Mg+2 log_k -7.834 delta_h -6.169 Mirabilite Na2SO4:10H2O = SO4-2 + 2 Na+ + 10 H2O log_k -1.214 -analytic -3862.234 -1.19856 93713.54 1577.756 0. Misenite K8H6(SO4)7 = 6 H+ + 7 SO4-2 + 8 K+ log_k -10.806 Nahcolite NaHCO3 = CO3-2 + H+ + Na+ log_k -10.742 Natron Na2CO3:10H2O = CO3-2 + 2 Na+ + 10.0000 H2O log_k -0.825 Nesquehonite MgCO3:3H2O = CO3-2 + Mg+2 + 3 H2O log_k -5.167 CO2(g) CO2 = CO2 log_k -1.468 -analytic 108.3865 0.01985076 -6919.53 -40.45154 669365.0 Pentahydrite MgSO4:5H2O = Mg+2 + SO4-2 + 5 H2O log_k -1.285 Pirssonite Na2Ca(CO3)2:2H2O = 2Na+ + Ca+2 + 2CO3-2 + 2 H2O log_k -9.234 Polyhalite K2MgCa2(SO4)4:2H2O = 2K+ + Mg+2 + 2 Ca+2 + 4SO4-2 + 2 H2O log_k -13.744 Portlandite Ca(OH)2 = Ca+2 + 2 OH- log_k -5.190 Schoenite K2Mg(SO4)2:6H2O = 2K+ + Mg+2 + 2 SO4-2 + 6H2O log_k -4.328 Sylvite KCl = K+ + Cl- log_k 0.900 -analytic 3.984 0.0 -919.55 Syngenite K2Ca(SO4)2:H2O = 2K+ + Ca+2 + 2SO4-2 + H2O log_k -7.448 Trona Na3H(CO3)2:2H2O = 3 Na+ + H+ + 2CO3-2 + 2H2O log_k -11.384 Borax Na2(B4O5(OH)4):8H2O + 2 H+ = 4 B(OH)3 + 2 Na+ + 5 H2O log_k 12.464 Boric_acid,s B(OH)3 = B(OH)3 log_k -0.030 KB5O8:4H2O KB5O8:4H2O + 3H2O + H+ = 5B(OH)3 + K+ log_k 4.671 K2B4O7:4H2O K2B4O7:4H2O + H2O + 2H+ = 4B(OH)3 + 2K+ log_k 13.906 NaBO2:4H2O NaBO2:4H2O + H+ = B(OH)3 + Na+ + 3H2O log_k 9.568 NaB5O8:5H2O NaB5O8:5H2O + 2H2O + H+ = 5B(OH)3 + Na+ log_k 5.895 Teepleite Na2B(OH)4Cl + H+ = B(OH)3 + 2Na+ + Cl- + H2O log_k 10.840 H2O(g) H2O = H2O log_k 1.51 delta_h -44.03 kJ # Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978) PITZER -B0 Na+ Cl- 0.0765 -777.03 -4.4706 0.008946 -3.3158E-6 K+ Cl- 0.04835 0 0 5.794E-4 Mg+2 Cl- 0.35235 0 0 -1.943E-4 Ca+2 Cl- 0.3159 0 0 -1.725E-4 MgOH+ Cl- -0.1 H+ Cl- 0.1775 0 0 -3.081E-4 Li+ Cl- 0.1494 0 0 -1.685E-4 Sr+2 Cl- 0.2858 0 0 0.717E-3 Fe+2 Cl- 0.335925 Mn+2 Cl- 0.327225 Ba+2 Cl- 0.2628 0 0 0.6405E-3 CaB(OH)4+ Cl- 0.12 MgB(OH)4+ Cl- 0.16 Na+ Br- 0.0973 0 0 7.692E-4 K+ Br- 0.0569 0 0 7.39E-4 H+ Br- 0.1960 0 0 -2.049E-4 Mg+2 Br- 0.4327 0 0 -5.625E-5 Ca+2 Br- 0.3816 0 0 -5.2275E-4 Li+ Br- 0.1748 0 0 -1.819E-4 Sr+2 Br- 0.331125 0 0 -0.32775E-3 Ba+2 Br- 0.31455 0 0 -0.33825E-3 Na+ SO4-2 0.01958 0 0 2.367E-3 K+ SO4-2 0.04995 0 0 1.44E-3 Mg+2 SO4-2 0.221 0 0 -0.69E-3 Ca+2 SO4-2 0.2 H+ SO4-2 0.0298 Li+ SO4-2 0.136275 0 0 0.5055E-3 Sr+2 SO4-2 0.200 0 0 -2.9E-3 Fe+2 SO4-2 0.2568 Mn+2 SO4-2 0.2065 Na+ HSO4- 0.0454 K+ HSO4- -0.0003 Mg+2 HSO4- 0.4746 Ca+2 HSO4- 0.2145 H+ HSO4- 0.2065 Fe+2 HSO4- 0.4273 Na+ OH- 0.0864 0 0 7.00E-4 K+ OH- 0.1298 Ca+2 OH- -0.1747 Li+ OH- 0.015 Ba+2 OH- 0.17175 Na+ HCO3- 0.0277 0 0 1.00E-3 K+ HCO3- 0.0296 0 0 0.996E-3 Mg+2 HCO3- 0.329 Ca+2 HCO3- 0.4 Sr+2 HCO3- 0.12 Na+ CO3-2 0.0399 0 0 1.79E-3 K+ CO3-2 0.1488 0 0 1.788E-3 Na+ B(OH)4- -0.0427 Na+ B3O3(OH)4- -0.056 Na+ B4O5(OH)4-2 -0.11 K+ B(OH)4- 0.035 K+ B3O3(OH)4- -0.13 K+ B4O5(OH)4-2 -0.022 -B1 Na+ Cl- 0.2664 0 0 6.1608E-5 1.0715E-6 K+ Cl- 0.2122 0 0 10.71E-4 Mg+2 Cl- 1.6815 0 0 3.6525E-3 Ca+2 Cl- 1.614 0 0 3.9E-3 MgOH+ Cl- 1.658 H+ Cl- 0.2945 0 0 1.419E-4 Li+ Cl- 0.3074 0 0 5.366E-4 Sr+2 Cl- 1.667 0 0 2.8425E-3 Fe+2 Cl- 1.53225 Mn+2 Cl- 1.55025 Ba+2 Cl- 1.49625 0 0 3.2325E-3 Na+ Br- 0.2791 0 0 10.79E-4 K+ Br- 0.2212 0 0 17.40E-4 H+ Br- 0.3564 0 0 4.467E-4 Mg+2 Br- 1.753 0 0 3.8625E-3 Ca+2 Br- 1.613 0 0 6.0375E-3 Li+ Br- 0.2547 0 0 6.636E-4 Sr+2 Br- 1.7115 0 0 6.5325E-3 Ba+2 Br- 1.56975 0 0 6.78E-3 Na+ SO4-2 1.113 0 0 5.6325E-3 K+ SO4-2 0.7793 0 0 6.6975E-3 Mg+2 SO4-2 3.343 0 0 1.53E-2 Ca+2 SO4-2 3.1973 0 0 5.46E-2 Li+ SO4-2 1.2705 0 0 1.41E-3 Sr+2 SO4-2 3.1973 0 0 27.0E-3 Fe+2 SO4-2 3.063 Mn+2 SO4-2 2.9511 Na+ HSO4- 0.398 K+ HSO4- 0.1735 Mg+2 HSO4- 1.729 Ca+2 HSO4- 2.53 H+ HSO4- 0.5556 Fe+2 HSO4- 3.48 Na+ OH- 0.253 0 0 1.34E-4 K+ OH- 0.32 Ca+2 OH- -0.2303 Li+ OH- 0.14 Ba+2 OH- 1.2 Na+ HCO3- 0.0411 0 0 1.10E-3 K+ HCO3- -0.013 0 0 1.104E-3 Mg+2 HCO3- 0.6072 Ca+2 HCO3- 2.977 Na+ CO3-2 1.389 0 0 2.05E-3 K+ CO3-2 1.43 0 0 2.051E-3 Na+ B(OH)4- 0.089 Na+ B3O3(OH)4- -0.910 Na+ B4O5(OH)4-2 -0.40 K+ B(OH)4- 0.14 -B2 Mg+2 SO4-2 -37.23 0 0 -0.253 Ca+2 SO4-2 -54.24 0 0 -0.516 Sr+2 SO4-2 -54.24 0 0 -0.42 Fe+2 SO4-2 -42.0 Mn+2 SO4-2 -40.0 Ca+2 OH- -5.72 -C0 Na+ Cl- 0.00127 33.317 0.09421 -4.655E-5 K+ Cl- -0.00084 0 0 -5.095E-5 Mg+2 Cl- 0.00519 0 0 -1.64933E-4 Ca+2 Cl- -0.00034 H+ Cl- 0.0008 0 0 6.213E-5 Li+ Cl- 0.00359 0 0 -4.520E-5 Sr+2 Cl- -0.00130 Fe+2 Cl- -0.00860725 Mn+2 Cl- -0.0204972 Ba+2 Cl- -0.0193782 0 0 -1.53796E-4 Na+ Br- 0.00116 0 0 -9.30E-5 K+ Br- -0.00180 0 0 -7.004E-5 H+ Br- 0.00827 0 0 -5.685E-5 Mg+2 Br- 0.00312 Ca+2 Br- -0.00257 Li+ Br- 0.0053 0 0 -2.813E-5 Sr+2 Br- 0.00122506 Ba+2 Br- -0.0159576 Na+ SO4-2 0.00497 0 0 -4.87904E-4 Mg+2 SO4-2 0.025 0 0 0.523E-3 H+ SO4-2 0.0438 Li+ SO4-2 -0.00399338 0 0 -2.33345E-4 Fe+2 SO4-2 0.0209 Mn+2 SO4-2 0.01636 Na+ OH- 0.0044 0 0 -18.94E-5 K+ OH- 0.0041 K+ HCO3- -0.008 Na+ CO3-2 0.0044 K+ CO3-2 -0.0015 Na+ B(OH)4- 0.0114 -THETA K+ Na+ -0.012 Mg+2 Na+ 0.07 Ca+2 Na+ 0.07 Sr+2 Na+ 0.051 H+ Na+ 0.036 Ca+2 K+ 0.032 H+ K+ 0.005 Ca+2 Mg+2 0.007 H+ Mg+2 0.1 H+ Ca+2 0.092 SO4-2 Cl- 0.02 HSO4- Cl- -0.006 OH- Cl- -0.05 HCO3- Cl- 0.03 CO3-2 Cl- -0.02 B(OH)4- Cl- -0.065 B3O3(OH)4- Cl- 0.12 B4O5(OH)4-2 Cl- 0.074 OH- Br- -0.065 OH- SO4-2 -0.013 HCO3- SO4-2 0.01 CO3-2 SO4-2 0.02 B(OH)4- SO4-2 -0.012 B3O3(OH)4- SO4-2 0.10 B4O5(OH)4-2 SO4-2 0.12 CO3-2 OH- 0.1 CO3-2 HCO3- -0.04 B3O3(OH)4- HCO3- -0.10 B4O5(OH)4-2 HCO3- -0.087 -LAMBDA Na+ CO2 0.1 K+ CO2 0.051 Mg+2 CO2 0.183 Ca+2 CO2 0.183 Cl- CO2 -0.005 SO4-2 CO2 0.097 HSO4- CO2 -0.003 Na+ B(OH)3 -0.097 K+ B(OH)3 -0.14 Cl- B(OH)3 0.091 SO4-2 B(OH)3 0.018 B3O3(OH)4- B(OH)3 -0.20 -ZETA H+ Cl- B(OH)3 -0.0102 Na+ SO4-2 B(OH)3 0.046 -PSI Na+ K+ Cl- -0.0018 Na+ K+ Br- -0.0022 Na+ K+ SO4-2 -0.010 Na+ K+ HCO3- -0.003 Na+ K+ CO3-2 0.003 Na+ Ca+2 Cl- -0.007 Na+ Sr+2 Cl- -0.0021 Na+ Ca+2 SO4-2 -0.055 Na+ Mg+2 Cl- -0.012 Na+ Mg+2 SO4-2 -0.015 Na+ H+ Cl- -0.004 Na+ H+ Br- -0.012 Na+ H+ HSO4- -0.0129 K+ Ca+2 Cl- -0.025 K+ Mg+2 Cl- -0.022 K+ Mg+2 SO4-2 -0.048 K+ H+ Cl- -0.011 K+ H+ Br- -0.021 K+ H+ SO4-2 0.197 K+ H+ HSO4- -0.0265 Ca+2 Mg+2 Cl- -0.012 Ca+2 Mg+2 SO4-2 0.024 Ca+2 H+ Cl- -0.015 Mg+2 MgOH+ Cl- 0.028 Mg+2 H+ Cl- -0.011 Mg+2 H+ HSO4- -0.0178 Cl- Br- K+ 0.0000 Cl- SO4-2 Na+ 0.0014 Cl- SO4-2 Ca+2 -0.018 Cl- SO4-2 Mg+2 -0.004 Cl- HSO4- Na+ -0.006 Cl- HSO4- H+ 0.013 Cl- OH- Na+ -0.006 Cl- OH- K+ -0.006 Cl- OH- Ca+2 -0.025 Cl- HCO3- Na+ -0.015 Cl- HCO3- Mg+2 -0.096 Cl- CO3-2 Na+ 0.0085 Cl- CO3-2 K+ 0.004 Cl- B(OH)4- Na+ -0.0073 Cl- B3O3(OH)4- Na+ -0.024 Cl- B4O5(OH)4-2 Na+ 0.026 SO4-2 HSO4- Na+ -0.0094 SO4-2 HSO4- K+ -0.0677 SO4-2 HSO4- Mg+2 -0.0425 SO4-2 OH- Na+ -0.009 SO4-2 OH- K+ -0.050 SO4-2 HCO3- Na+ -0.005 SO4-2 HCO3- Mg+2 -0.161 SO4-2 CO3-2 Na+ -0.005 SO4-2 CO3-2 K+ -0.009 OH- CO3-2 Na+ -0.017 OH- CO3-2 K+ -0.01 OH- Br- Na+ -0.018 OH- Br- K+ -0.014 HCO3- CO3-2 Na+ 0.002 HCO3- CO3-2 K+ 0.012 EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES X- = X- log_k 0.0 Na+ + X- = NaX log_k 0.0 K+ + X- = KX log_k 0.7 delta_h -4.3 # Jardine & Sparks, 1984 Li+ + X- = LiX log_k -0.08 delta_h 1.4 # Merriam & Thomas, 1956 Ca+2 + 2X- = CaX2 log_k 0.8 delta_h 7.2 # Van Bladel & Gheyl, 1980 Mg+2 + 2X- = MgX2 log_k 0.6 delta_h 7.4 # Laudelout et al., 1968 Sr+2 + 2X- = SrX2 log_k 0.91 delta_h 5.5 # Laudelout et al., 1968 Ba+2 + 2X- = BaX2 log_k 0.91 delta_h 4.5 # Laudelout et al., 1968 Mn+2 + 2X- = MnX2 log_k 0.52 Fe+2 + 2X- = FeX2 log_k 0.44 SURFACE_MASTER_SPECIES Hfo_s Hfo_sOH Hfo_w Hfo_wOH SURFACE_SPECIES # All surface data from # Dzombak and Morel, 1990 # # # Acid-base data from table 5.7 # # strong binding site--Hfo_s, Hfo_sOH = Hfo_sOH log_k 0.0 Hfo_sOH + H+ = Hfo_sOH2+ log_k 7.29 # = pKa1,int Hfo_sOH = Hfo_sO- + H+ log_k -8.93 # = -pKa2,int # weak binding site--Hfo_w Hfo_wOH = Hfo_wOH log_k 0.0 Hfo_wOH + H+ = Hfo_wOH2+ log_k 7.29 # = pKa1,int Hfo_wOH = Hfo_wO- + H+ log_k -8.93 # = -pKa2,int ############################################### # CATIONS # ############################################### # # Cations from table 10.1 or 10.5 # # Calcium Hfo_sOH + Ca+2 = Hfo_sOHCa+2 log_k 4.97 Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -5.85 # Strontium Hfo_sOH + Sr+2 = Hfo_sOHSr+2 log_k 5.01 Hfo_wOH + Sr+2 = Hfo_wOSr+ + H+ log_k -6.58 Hfo_wOH + Sr+2 + H2O = Hfo_wOSrOH + 2H+ log_k -17.60 # Barium Hfo_sOH + Ba+2 = Hfo_sOHBa+2 log_k 5.46 Hfo_wOH + Ba+2 = Hfo_wOBa+ + H+ log_k -7.2 # table 10.5 # # Derived constants table 10.5 # # Magnesium Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ log_k -4.6 # Manganese Hfo_sOH + Mn+2 = Hfo_sOMn+ + H+ log_k -0.4 # table 10.5 Hfo_wOH + Mn+2 = Hfo_wOMn+ + H+ log_k -3.5 # table 10.5 # Iron # Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ # log_k 0.7 # LFER using table 10.5 # Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ # log_k -2.5 # LFER using table 10.5 # Iron, strong site: Appelo, Van der Weiden, Tournassat & Charlet, subm. Hfo_sOH + Fe+2 = Hfo_sOFe+ + H+ log_k -0.95 # Iron, weak site: Liger et al., GCA 63, 2939, re-optimized for D&M Hfo_wOH + Fe+2 = Hfo_wOFe+ + H+ log_k -2.98 Hfo_wOH + Fe+2 + H2O = Hfo_wOFeOH + 2H+ log_k -11.55 ############################################### # ANIONS # ############################################### # # Anions from table 10.6 # # # Anions from table 10.7 # # Borate Hfo_wOH + B(OH)3 = Hfo_wH2BO3 + H2O log_k 0.62 # # Anions from table 10.8 # # Sulfate Hfo_wOH + SO4-2 + H+ = Hfo_wSO4- + H2O log_k 7.78 Hfo_wOH + SO4-2 = Hfo_wOHSO4-2 log_k 0.79 # # Carbonate: Van Geen et al., 1994 reoptimized for HFO # 0.15 g HFO/L has 0.344 mM sites == 2 g of Van Geen's Goethite/L # # Hfo_wOH + CO3-2 + H+ = Hfo_wCO3- + H2O # log_k 12.56 # # Hfo_wOH + CO3-2 + 2H+= Hfo_wHCO3 + H2O # log_k 20.62 END MEAN GAM CaCl2 CaSO4 CaCO3 Ca(OH)2 MgCl2 MgSO4 MgCO3 Mg(OH)2 NaCl Na2SO4 NaHCO3 Na2CO3 NaOH KCl K2SO4 KHCO3 K2CO3 KOH HCl H2SO4 HBr END