### This is the standard "phreeqc.dat" stripped of EXCHANGE and ### SURFACE and with the RATES for Calcite and Dolomite to use with ### RedModRphree ### Time-stamp: "Last modified 2018-05-06 14:36:23 delucia" # PHREEQC.DAT for calculating pressure dependence of reactions, with # molal volumina of aqueous species and of minerals, and # critical temperatures and pressures of gases used in Peng-Robinson's EOS. # Details are given at the end of this file. SOLUTION_MASTER_SPECIES # #element species alk gfw_formula element_gfw # H H+ -1.0 H 1.008 H(0) H2 0 H H(1) H+ -1.0 0 E e- 0 0.0 0 O H2O 0 O 16.0 O(0) O2 0 O O(-2) H2O 0 0 Ca Ca+2 0 Ca 40.08 Mg Mg+2 0 Mg 24.312 Na Na+ 0 Na 22.9898 K K+ 0 K 39.102 Fe Fe+2 0 Fe 55.847 Fe(+2) Fe+2 0 Fe Fe(+3) Fe+3 -2.0 Fe Mn Mn+2 0 Mn 54.938 Mn(+2) Mn+2 0 Mn Mn(+3) Mn+3 0 Mn Al Al+3 0 Al 26.9815 Ba Ba+2 0 Ba 137.34 Sr Sr+2 0 Sr 87.62 Si H4SiO4 0 SiO2 28.0843 Cl Cl- 0 Cl 35.453 C CO3-2 2.0 HCO3 12.0111 C(+4) CO3-2 2.0 HCO3 C(-4) CH4 0 CH4 Alkalinity CO3-2 1.0 Ca0.5(CO3)0.5 50.05 S SO4-2 0 SO4 32.064 S(6) SO4-2 0 SO4 S(-2) HS- 1.0 S N NO3- 0 N 14.0067 N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 #Amm AmmH+ 0 AmmH 17.0 B H3BO3 0 B 10.81 P PO4-3 2.0 P 30.9738 F F- 0 F 18.9984 Li Li+ 0 Li 6.939 Br Br- 0 Br 79.904 Zn Zn+2 0 Zn 65.37 Cd Cd+2 0 Cd 112.4 Pb Pb+2 0 Pb 207.19 Cu Cu+2 0 Cu 63.546 Cu(+2) Cu+2 0 Cu Cu(+1) Cu+1 0 Cu # redox-uncoupled gases Hdg Hdg 0 Hdg 2.016 # H2 gas Oxg Oxg 0 Oxg 32 # O2 gas Mtg Mtg 0 Mtg 16.032 # CH4 gas Sg H2Sg 1.0 H2Sg 34.08 Ntg Ntg 0 Ntg 28.0134 # N2 gas SOLUTION_SPECIES H+ = H+ -gamma 9.0 0 -dw 9.31e-9 e- = e- H2O = H2O Ca+2 = Ca+2 -gamma 5.0 0.1650 -dw 0.793e-9 -Vm -0.3456 -7.252 6.149 -2.479 1.239 5 1.60 -57.1 -6.12e-3 1 # ref. 1 Mg+2 = Mg+2 -gamma 5.5 0.20 -dw 0.705e-9 -Vm -1.410 -8.6 11.13 -2.39 1.332 5.5 1.29 -32.9 -5.86e-3 1 # ref. 1 Na+ = Na+ -gamma 4.0 0.075 -gamma 4.08 0.082 # halite solubility -dw 1.33e-9 -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.566 # ref. 1 # for calculating densities (rho) when I > 3... # -Vm 2.28 -4.38 -4.1 -0.586 0.09 4 0.3 52 -3.33e-3 0.45 K+ = K+ -gamma 3.5 0.015 -dw 1.96e-9 -Vm 3.322 -1.473 6.534 -2.712 9.06e-2 3.5 0 29.7 0 1 # ref. 1 Fe+2 = Fe+2 -gamma 6.0 0 -dw 0.719e-9 -Vm -0.3255 -9.687 1.536 -2.379 0.3033 6 -4.21e-2 39.7 0 1 # ref. 1 Mn+2 = Mn+2 -gamma 6.0 0 -dw 0.688e-9 -Vm -1.10 -8.03 4.08 -2.45 1.4 6 8.07 0 -1.51e-2 0.118 # ref. 2 Al+3 = Al+3 -gamma 9.0 0 -dw 0.559e-9 -Vm -2.28 -17.1 10.9 -2.07 2.87 9 0 0 5.5e-3 1 # ref. 2 and Barta and Hepler, 1986, Can. J.C. 64, 353. Ba+2 = Ba+2 -gamma 5.0 0 -gamma 4.0 0.153 # Barite solubility -dw 0.848e-9 -Vm 2.063 -10.06 1.9534 -2.36 0.4218 5 1.58 -12.03 -8.35e-3 1 # ref. 1 Sr+2 = Sr+2 -gamma 5.260 0.121 -dw 0.794e-9 -Vm -1.57e-2 -10.15 10.18 -2.36 0.860 5.26 0.859 -27.0 -4.1e-3 1.97 # ref. 1 H4SiO4 = H4SiO4 -dw 1.10e-9 -Vm 10.5 1.7 20 -2.7 0.1291 # supcrt + 2*H2O in a1 Cl- = Cl- -gamma 3.5 0.015 -gamma 3.63 0.017 # cf. pitzer.dat -dw 2.03e-9 -Vm 4.465 4.801 4.325 -2.847 1.748 0 -0.331 20.16 0 1 # ref. 1 CO3-2 = CO3-2 -gamma 5.4 0 -dw 0.955e-9 -Vm 5.95 0 0 -5.67 6.85 0 1.37 106 -0.0343 1 # ref. 1 SO4-2 = SO4-2 -gamma 5.0 -0.04 -dw 1.07e-9 -Vm 8.0 2.3 -46.04 6.245 3.82 0 0 0 0 1 # ref. 1 NO3- = NO3- -gamma 3.0 0 -dw 1.9e-9 -Vm 6.32 6.78 0 -3.06 0.346 0 0.93 0 -0.012 1 # ref. 1 #AmmH+ = AmmH+ # -gamma 2.5 0 # -dw 1.98e-9 # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 H3BO3 = H3BO3 -dw 1.1e-9 -Vm 7.0643 8.8547 3.5844 -3.1451 -.2000 # supcrt PO4-3 = PO4-3 -gamma 4.0 0 -dw 0.612e-9 -Vm 1.24 -9.07 9.31 -2.4 5.61 0 0 0 -1.41e-2 1 # ref. 2 F- = F- -gamma 3.5 0 -dw 1.46e-9 -Vm 0.928 1.36 6.27 -2.84 1.84 0 0 -0.318 0 1 # ref. 2 Li+ = Li+ -gamma 6.0 0 -dw 1.03e-9 -Vm -0.419 -0.069 13.16 -2.78 0.416 0 0.296 -12.4 -2.74e-3 1.26 # ref. 2 and Ellis, 1968, J. Chem. Soc. A, 1138 Br- = Br- -gamma 3.0 0 -dw 2.01e-9 -Vm 6.72 2.85 4.21 -3.14 1.38 0 -9.56e-2 7.08 -1.56e-3 1 # ref. 2 Zn+2 = Zn+2 -gamma 5.0 0 -dw 0.715e-9 -Vm -1.96 -10.4 14.3 -2.35 1.46 5 -1.43 24 1.67e-2 1.11 # ref. 2 Cd+2 = Cd+2 -dw 0.717e-9 -Vm 1.63 -10.7 1.01 -2.34 1.47 5 0 0 0 1 # ref. 2 Pb+2 = Pb+2 -dw 0.945e-9 -Vm -.0051 -7.7939 8.8134 -2.4568 1.0788 4.5 # supcrt Cu+2 = Cu+2 -gamma 6.0 0 -dw 0.733e-9 -Vm -1.13 -10.5 7.29 -2.35 1.61 6 9.78e-2 0 3.42e-3 1 # ref. 2 # redox-uncoupled gases Hdg = Hdg # H2 -dw 5.13e-9 -Vm 6.52 0.78 0.12 # supcrt Oxg = Oxg # O2 -dw 2.35e-9 -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt Mtg = Mtg # CH4 -dw 1.85e-9 -Vm 7.7 # CH4 solubility, 25-100C, 1-700atm Ntg = Ntg # N2 -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146 H2Sg = H2Sg # H2S -dw 2.1e-9 -Vm 7.81 2.96 -0.46 # supcrt # aqueous species H2O = OH- + H+ -analytic 293.29227 0.1360833 -10576.913 -123.73158 0 -6.996455e-5 -gamma 3.5 0 -dw 5.27e-9 -Vm -9.66 28.5 80.0 -22.9 1.89 0 1.09 0 0 1 # ref. 1 2 H2O = O2 + 4 H+ + 4 e- -log_k -86.08 -delta_h 134.79 kcal -dw 2.35e-9 -Vm 5.7889 6.3536 3.2528 -3.0417 -0.3943 # supcrt 2 H+ + 2 e- = H2 -log_k -3.15 -delta_h -1.759 kcal -dw 5.13e-9 -Vm 6.52 0.78 0.12 # supcrt CO3-2 + H+ = HCO3- -log_k 10.329 -delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -gamma 5.4 0 -dw 1.18e-9 -Vm 8.472 0 -11.5 0 1.56 0 0 146 3.16e-3 1 # ref. 1 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 -dw 1.92e-9 -Vm 20.85 -46.93 -79.0 27.9 -0.193 # ref. 1 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O -log_k 41.071 -delta_h -61.039 kcal -dw 1.85e-9 -Vm 7.7 SO4-2 + H+ = HSO4- -log_k 1.988 -delta_h 3.85 kcal -analytic -56.889 0.006473 2307.9 19.8858 -dw 1.33e-9 -Vm 8.2 9.2590 2.1108 -3.1618 1.1748 0 -0.3 15 0 1 # ref. 1 HS- = S-2 + H+ -log_k -12.918 -delta_h 12.1 kcal -gamma 5.0 0 -dw 0.731e-9 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O -log_k 33.65 -delta_h -60.140 kcal -gamma 3.5 0 -dw 1.73e-9 -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt HS- + H+ = H2S -log_k 6.994 -delta_h -5.30 kcal -analytical -11.17 0.02386 3279.0 -dw 2.1e-9 -Vm 7.81 2.96 -0.46 # supcrt H2Sg = HSg- + H+ -log_k -6.994 -delta_h 5.30 kcal -analytical 11.17 -0.02386 -3279.0 -dw 2.1e-9 -Vm 5.0119 4.9799 3.4765 -2.9849 1.4410 # supcrt NO3- + 2 H+ + 2 e- = NO2- + H2O -log_k 28.570 -delta_h -43.760 kcal -gamma 3.0 0 -dw 1.91e-9 -Vm 5.5864 5.8590 3.4472 -3.0212 1.1847 # supcrt 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O -log_k 207.08 -delta_h -312.130 kcal -dw 1.96e-9 -Vm 7 # Pray et al., 1952, IEC 44. 1146 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O -log_k 119.077 -delta_h -187.055 kcal -gamma 2.5 0 -dw 1.98e-9 -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # ref. 1 #AmmH+ = AmmH+ # -gamma 2.5 0.0 # -dw 1.98e-9 # -Vm 4.837 2.345 5.522 -2.88 1.096 3 -1.456 75.0 7.17e-3 1 # supcrt modified NH4+ = NH3 + H+ -log_k -9.252 -delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -dw 2.28e-9 -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2 #AmmH+ = Amm + H+ # -log_k -9.252 # -delta_h 12.48 kcal # -analytic 0.6322 -0.001225 -2835.76 # -dw 2.28e-9 # -Vm 6.69 2.8 3.58 -2.88 1.43 # ref. 2 NH4+ + SO4-2 = NH4SO4- log_k 1.11 -Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2 #AmmH+ + SO4-2 = AmmHSO4- # -log_k 1.11 # -Vm 14.0 0 -35.2 0 0 0 12.3 0 -0.141 1 # ref. 2 H3BO3 = H2BO3- + H+ -log_k -9.24 -delta_h 3.224 kcal H3BO3 + F- = BF(OH)3- -log_k -0.4 -delta_h 1.850 kcal H3BO3 + 2 F- + H+ = BF2(OH)2- + H2O -log_k 7.63 -delta_h 1.618 kcal H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O -log_k 13.67 -delta_h -1.614 kcal H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O -log_k 20.28 -delta_h -1.846 kcal PO4-3 + H+ = HPO4-2 -log_k 12.346 -delta_h -3.530 kcal -gamma 5.0 0 -dw 0.69e-9 -Vm 3.52 1.09 8.39 -2.82 3.34 0 0 0 0 1 # ref. 2 PO4-3 + 2 H+ = H2PO4- -log_k 19.553 -delta_h -4.520 kcal -gamma 5.4 0 -dw 0.846e-9 -Vm 5.58 8.06 12.2 -3.11 1.3 0 0 0 1.62e-2 1 # ref. 2 PO4-3 + 3H+ = H3PO4 log_k 21.721 # log_k and delta_h from minteq.v4.dat, NIST46.3 delta_h -10.1 kJ -Vm 7.47 12.4 6.29 -3.29 0 # ref. 2 H+ + F- = HF -log_k 3.18 -delta_h 3.18 kcal -analytic -2.033 0.012645 429.01 -Vm 3.4753 .7042 5.4732 -2.8081 -.0007 # supcrt H+ + 2 F- = HF2- -log_k 3.76 -delta_h 4.550 kcal -Vm 5.2263 4.9797 3.7928 -2.9849 1.2934 # supcrt Ca+2 + H2O = CaOH+ + H+ -log_k -12.78 Ca+2 + CO3-2 = CaCO3 -log_k 3.224 -delta_h 3.545 kcal -analytic -1228.732 -0.299440 35512.75 485.818 -dw 4.46e-10 # complexes: calc'd with the Pikal formula -Vm -.2430 -8.3748 9.0417 -2.4328 -.0300 # supcrt Ca+2 + CO3-2 + H+ = CaHCO3+ -log_k 11.435 -delta_h -0.871 kcal -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 -gamma 6.0 0 -dw 5.06e-10 -Vm 3.1911 .0104 5.7459 -2.7794 .3084 5.4 # supcrt Ca+2 + SO4-2 = CaSO4 -log_k 2.25 -delta_h 1.325 kcal -dw 4.71e-10 -Vm 2.7910 -.9666 6.1300 -2.7390 -.0010 # supcrt Ca+2 + HSO4- = CaHSO4+ -log_k 1.08 Ca+2 + PO4-3 = CaPO4- -log_k 6.459 -delta_h 3.10 kcal -gamma 5.4 0.0 Ca+2 + HPO4-2 = CaHPO4 -log_k 2.739 -delta_h 3.3 kcal Ca+2 + H2PO4- = CaH2PO4+ -log_k 1.408 -delta_h 3.4 kcal -gamma 5.4 0.0 # Ca+2 + F- = CaF+ # -log_k 0.94 # -delta_h 4.120 kcal # -gamma 5.5 0.0 # -Vm .9846 -5.3773 7.8635 -2.5567 .6911 5.5 # supcrt Mg+2 + H2O = MgOH+ + H+ -log_k -11.44 -delta_h 15.952 kcal -gamma 6.5 0 Mg+2 + CO3-2 = MgCO3 -log_k 2.98 -delta_h 2.713 kcal -analytic 0.9910 0.00667 -dw 4.21e-10 -Vm -.5837 -9.2067 9.3687 -2.3984 -.0300 # supcrt Mg+2 + H+ + CO3-2 = MgHCO3+ -log_k 11.399 -delta_h -2.771 kcal -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 -gamma 4.0 0 -dw 4.78e-10 -Vm 2.7171 -1.1469 6.2008 -2.7316 .5985 4 # supcrt Mg+2 + SO4-2 = MgSO4 -log_k 2.37 -delta_h 4.550 kcal -dw 4.45e-10 -Vm 2.4 -0.97 6.1 -2.74 # est'd Mg+2 + PO4-3 = MgPO4- -log_k 6.589 -delta_h 3.10 kcal -gamma 5.4 0 Mg+2 + HPO4-2 = MgHPO4 -log_k 2.87 -delta_h 3.3 kcal Mg+2 + H2PO4- = MgH2PO4+ -log_k 1.513 -delta_h 3.4 kcal -gamma 5.4 0 Mg+2 + F- = MgF+ -log_k 1.82 -delta_h 3.20 kcal -gamma 4.5 0 -Vm .6494 -6.1958 8.1852 -2.5229 .9706 4.5 # supcrt Na+ + OH- = NaOH -log_k -10 # remove this complex Na+ + CO3-2 = NaCO3- -log_k 1.27 -delta_h 8.91 kcal -dw 5.85e-10 -Vm 3.89 -8.23e-4 20 -9.44 3.02 9.05e-3 3.07 0 0.0233 1 # ref. 1 Na+ + HCO3- = NaHCO3 -log_k -0.25 -delta_h -1 kcal -dw 6.73e-10 -Vm 0.431 # ref. 1 Na+ + SO4-2 = NaSO4- -log_k 0.7 -delta_h 1.120 kcal -gamma 5.4 0 -dw 6.18e-10 -Vm 1e-5 16.4 -0.0678 -1.05 4.14 0 6.86 0 0.0242 0.53 # ref. 1 Na+ + HPO4-2 = NaHPO4- -log_k 0.29 -gamma 5.4 0 -Vm 5.2 8.1 13 -3 0.9 0 0 1.62e-2 1 # ref. 2 Na+ + F- = NaF -log_k -0.24 -Vm 2.7483 -1.0708 6.1709 -2.7347 -.030 # supcrt K+ + SO4-2 = KSO4- -log_k 0.85 -delta_h 2.250 kcal -analytical 3.106 0.0 -673.6 -gamma 5.4 0 -dw 7.46e-10 -Vm 6.8 7.06 3.0 -2.07 1.1 0 0 0 0 1 # ref. 1 K+ + HPO4-2 = KHPO4- -log_k 0.29 -gamma 5.4 0 -Vm 5.4 8.1 19 -3.1 0.7 0 0 0 1.62e-2 1 # ref. 2 Fe+2 + H2O = FeOH+ + H+ -log_k -9.5 -delta_h 13.20 kcal -gamma 5.0 0 Fe+2 + 3H2O = Fe(OH)3- + 3H+ -log_k -31.0 -delta_h 30.3 kcal -gamma 5.0 0 Fe+2 + Cl- = FeCl+ -log_k 0.14 Fe+2 + CO3-2 = FeCO3 -log_k 4.38 Fe+2 + HCO3- = FeHCO3+ -log_k 2.0 Fe+2 + SO4-2 = FeSO4 -log_k 2.25 -delta_h 3.230 kcal -Vm -13 0 123 # ref. 2 Fe+2 + HSO4- = FeHSO4+ -log_k 1.08 Fe+2 + 2HS- = Fe(HS)2 -log_k 8.95 Fe+2 + 3HS- = Fe(HS)3- -log_k 10.987 Fe+2 + HPO4-2 = FeHPO4 -log_k 3.6 Fe+2 + H2PO4- = FeH2PO4+ -log_k 2.7 -gamma 5.4 0 Fe+2 + F- = FeF+ -log_k 1.0 Fe+2 = Fe+3 + e- -log_k -13.02 -delta_h 9.680 kcal -gamma 9.0 0 Fe+3 + H2O = FeOH+2 + H+ -log_k -2.19 -delta_h 10.4 kcal -gamma 5.0 0 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ -log_k -5.67 -delta_h 17.1 kcal -gamma 5.4 0 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ -log_k -12.56 -delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ -log_k -21.6 -delta_h 31.9 kcal -gamma 5.4 0 Fe+2 + 2H2O = Fe(OH)2 + 2H+ -log_k -20.57 -delta_h 28.565 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ -log_k -2.95 -delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ -log_k -6.3 -delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 -log_k 1.48 -delta_h 5.6 kcal -gamma 5.0 0 Fe+3 + 2 Cl- = FeCl2+ -log_k 2.13 -gamma 5.0 0 Fe+3 + 3 Cl- = FeCl3 -log_k 1.13 Fe+3 + SO4-2 = FeSO4+ -log_k 4.04 -delta_h 3.91 kcal -gamma 5.0 0 Fe+3 + HSO4- = FeHSO4+2 -log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- -log_k 5.38 -delta_h 4.60 kcal Fe+3 + HPO4-2 = FeHPO4+ -log_k 5.43 -delta_h 5.76 kcal -gamma 5.0 0 Fe+3 + H2PO4- = FeH2PO4+2 -log_k 5.43 -gamma 5.4 0 Fe+3 + F- = FeF+2 -log_k 6.2 -delta_h 2.7 kcal -gamma 5.0 0 Fe+3 + 2 F- = FeF2+ -log_k 10.8 -delta_h 4.8 kcal -gamma 5.0 0 Fe+3 + 3 F- = FeF3 -log_k 14.0 -delta_h 5.4 kcal Mn+2 + H2O = MnOH+ + H+ -log_k -10.59 -delta_h 14.40 kcal -gamma 5.0 0 Mn+2 + 3H2O = Mn(OH)3- + 3H+ -log_k -34.8 -gamma 5.0 0 Mn+2 + Cl- = MnCl+ -log_k 0.61 -gamma 5.0 0 -Vm 7.25 -1.08 -25.8 -2.73 3.99 5 0 0 0 1 # ref. 2 Mn+2 + 2 Cl- = MnCl2 -log_k 0.25 -Vm 1e-5 0 144 # ref. 2 Mn+2 + 3 Cl- = MnCl3- -log_k -0.31 -gamma 5.0 0 -Vm 11.8 0 0 0 2.4 0 0 0 3.6e-2 1 # ref. 2 Mn+2 + CO3-2 = MnCO3 -log_k 4.9 Mn+2 + HCO3- = MnHCO3+ -log_k 1.95 -gamma 5.0 0 Mn+2 + SO4-2 = MnSO4 -log_k 2.25 -delta_h 3.370 kcal -Vm -1.31 -1.83 62.3 -2.7 # ref. 2 Mn+2 + 2 NO3- = Mn(NO3)2 -log_k 0.6 -delta_h -0.396 kcal -Vm 6.16 0 29.4 0 0.9 # ref. 2 Mn+2 + F- = MnF+ -log_k 0.84 -gamma 5.0 0 Mn+2 = Mn+3 + e- -log_k -25.51 -delta_h 25.80 kcal -gamma 9.0 0 Al+3 + H2O = AlOH+2 + H+ -log_k -5.0 -delta_h 11.49 kcal -analytic -38.253 0.0 -656.27 14.327 -gamma 5.4 0 -Vm -1.46 -11.4 10.2 -2.31 1.67 5.4 0 0 0 1 # ref. 2 and Barta and Hepler, 1986, Can. J. Chem. 64, 353. Al+3 + 2 H2O = Al(OH)2+ + 2 H+ -log_k -10.1 -delta_h 26.90 kcal -gamma 5.4 0 -analytic 88.50 0.0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ -log_k -16.9 -delta_h 39.89 kcal -analytic 226.374 0.0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ -log_k -22.7 -delta_h 42.30 kcal -analytic 51.578 0.0 -11168.9 -14.865 -gamma 4.5 0 Al+3 + SO4-2 = AlSO4+ -log_k 3.5 -delta_h 2.29 kcal -gamma 4.5 0 Al+3 + 2SO4-2 = Al(SO4)2- -log_k 5.0 -delta_h 3.11 kcal -gamma 4.5 0 Al+3 + HSO4- = AlHSO4+2 -log_k 0.46 Al+3 + F- = AlF+2 -log_k 7.0 -delta_h 1.060 kcal -gamma 5.4 0 Al+3 + 2 F- = AlF2+ -log_k 12.7 -delta_h 1.980 kcal -gamma 5.4 0 Al+3 + 3 F- = AlF3 -log_k 16.8 -delta_h 2.160 kcal Al+3 + 4 F- = AlF4- -log_k 19.4 -delta_h 2.20 kcal -gamma 4.5 0 # Al+3 + 5 F- = AlF5-2 # log_k 20.6 # delta_h 1.840 kcal # Al+3 + 6 F- = AlF6-3 # log_k 20.6 # delta_h -1.670 kcal H4SiO4 = H3SiO4- + H+ -log_k -9.83 -delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669.0 -gamma 4 0 -Vm 7.94 1.0881 5.3224 -2.8240 1.4767 # supcrt + H2O in a1 H4SiO4 = H2SiO4-2 + 2 H+ -log_k -23.0 -delta_h 17.6 kcal -analytic -294.0184 -0.072650 11204.49 108.18466 -1119669.0 -gamma 5.4 0 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O -log_k 30.18 -delta_h -16.260 kcal -gamma 5.0 0 -Vm 8.5311 13.0492 .6211 -3.3185 2.7716 # supcrt Ba+2 + H2O = BaOH+ + H+ -log_k -13.47 -gamma 5.0 0 Ba+2 + CO3-2 = BaCO3 -log_k 2.71 -delta_h 3.55 kcal -analytic 0.113 0.008721 -Vm .2907 -7.0717 8.5295 -2.4867 -.0300 # supcrt Ba+2 + HCO3- = BaHCO3+ -log_k 0.982 -delta_h 5.56 kcal -analytic -3.0938 0.013669 Ba+2 + SO4-2 = BaSO4 -log_k 2.7 Sr+2 + H2O = SrOH+ + H+ -log_k -13.29 -gamma 5.0 0 Sr+2 + CO3-2 + H+ = SrHCO3+ -log_k 11.509 -delta_h 2.489 kcal -analytic 104.6391 0.04739549 -5151.79 -38.92561 563713.9 -gamma 5.4 0 Sr+2 + CO3-2 = SrCO3 -log_k 2.81 -delta_h 5.22 kcal -analytic -1.019 0.012826 -Vm -.1787 -8.2177 8.9799 -2.4393 -.0300 # supcrt Sr+2 + SO4-2 = SrSO4 -log_k 2.29 -delta_h 2.08 kcal -Vm 6.7910 -.9666 6.1300 -2.7390 -.0010 # celestite solubility Li+ + SO4-2 = LiSO4- -log_k 0.64 -gamma 5.0 0 Cu+2 + e- = Cu+ -log_k 2.72 -delta_h 1.65 kcal -gamma 2.5 0 Cu+ + 2Cl- = CuCl2- -log_k 5.50 -delta_h -0.42 kcal -gamma 4.0 0 Cu+ + 3Cl- = CuCl3-2 -log_k 5.70 -delta_h 0.26 kcal -gamma 5.0 0.0 Cu+2 + CO3-2 = CuCO3 -log_k 6.73 Cu+2 + 2CO3-2 = Cu(CO3)2-2 -log_k 9.83 Cu+2 + HCO3- = CuHCO3+ -log_k 2.7 Cu+2 + Cl- = CuCl+ -log_k 0.43 -delta_h 8.65 kcal -gamma 4.0 0 -Vm -4.19 0 30.4 0 0 4 0 0 1.94e-2 1 # ref. 2 Cu+2 + 2Cl- = CuCl2 -log_k 0.16 -delta_h 10.56 kcal -Vm 26.8 0 -136 # ref. 2 Cu+2 + 3Cl- = CuCl3- -log_k -2.29 -delta_h 13.69 kcal -gamma 4.0 0 Cu+2 + 4Cl- = CuCl4-2 -log_k -4.59 -delta_h 17.78 kcal -gamma 5.0 0 Cu+2 + F- = CuF+ -log_k 1.26 -delta_h 1.62 kcal Cu+2 + H2O = CuOH+ + H+ -log_k -8.0 -gamma 4.0 0 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ -log_k -13.68 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ -log_k -26.9 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ -log_k -39.6 2Cu+2 + 2H2O = Cu2(OH)2+2 + 2H+ -log_k -10.359 -delta_h 17.539 kcal -analytical 2.497 0.0 -3833.0 Cu+2 + SO4-2 = CuSO4 -log_k 2.31 -delta_h 1.220 kcal -Vm 5.21 0 -14.6 # ref. 2 Cu+2 + 3HS- = Cu(HS)3- -log_k 25.9 Zn+2 + H2O = ZnOH+ + H+ -log_k -8.96 -delta_h 13.4 kcal Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ -log_k -16.9 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ -log_k -28.4 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ -log_k -41.2 Zn+2 + Cl- = ZnCl+ -log_k 0.43 -delta_h 7.79 kcal -gamma 4.0 0 -Vm 14.8 -3.91 -105.7 -2.62 0.203 4 0 0 -5.05e-2 1 # ref. 2 Zn+2 + 2 Cl- = ZnCl2 -log_k 0.45 -delta_h 8.5 kcal -Vm -10.1 4.57 241 -2.97 -1e-3 # ref. 2 Zn+2 + 3Cl- = ZnCl3- -log_k 0.5 -delta_h 9.56 kcal -gamma 4.0 0 -Vm 0.772 15.5 -0.349 -3.42 1.25 0 -7.77 0 0 1 # ref. 2 Zn+2 + 4Cl- = ZnCl4-2 -log_k 0.2 -delta_h 10.96 kcal -gamma 5.0 0 -Vm 28.42 28 -5.26 -3.94 2.67 0 0 0 4.62e-2 1 # ref. 2 Zn+2 + H2O + Cl- = ZnOHCl + H+ -log_k -7.48 Zn+2 + 2HS- = Zn(HS)2 -log_k 14.94 Zn+2 + 3HS- = Zn(HS)3- -log_k 16.1 Zn+2 + CO3-2 = ZnCO3 -log_k 5.3 Zn+2 + 2CO3-2 = Zn(CO3)2-2 -log_k 9.63 Zn+2 + HCO3- = ZnHCO3+ -log_k 2.1 Zn+2 + SO4-2 = ZnSO4 -log_k 2.37 -delta_h 1.36 kcal -Vm 2.51 0 18.8 # ref. 2 Zn+2 + 2SO4-2 = Zn(SO4)2-2 -log_k 3.28 -Vm 10.9 0 -98.7 0 0 0 24 0 -0.236 1 # ref. 2 Zn+2 + Br- = ZnBr+ -log_k -0.58 Zn+2 + 2Br- = ZnBr2 -log_k -0.98 Zn+2 + F- = ZnF+ -log_k 1.15 -delta_h 2.22 kcal Cd+2 + H2O = CdOH+ + H+ -log_k -10.08 -delta_h 13.1 kcal Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ -log_k -20.35 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ -log_k -33.3 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ -log_k -47.35 2Cd+2 + H2O = Cd2OH+3 + H+ -log_k -9.39 -delta_h 10.9 kcal Cd+2 + H2O + Cl- = CdOHCl + H+ -log_k -7.404 -delta_h 4.355 kcal Cd+2 + NO3- = CdNO3+ -log_k 0.4 -delta_h -5.2 kcal -Vm 5.95 0 -1.11 0 2.67 7 0 0 1.53e-2 1 # ref. 2 Cd+2 + Cl- = CdCl+ -log_k 1.98 -delta_h 0.59 kcal -Vm 5.69 0 -30.2 0 0 6 0 0 0.112 1 # ref. 2 Cd+2 + 2 Cl- = CdCl2 -log_k 2.6 -delta_h 1.24 kcal -Vm 5.53 # ref. 2 Cd+2 + 3 Cl- = CdCl3- -log_k 2.4 -delta_h 3.9 kcal -Vm 4.6 0 83.9 0 0 0 0 0 0 1 # ref. 2 Cd+2 + CO3-2 = CdCO3 -log_k 2.9 Cd+2 + 2CO3-2 = Cd(CO3)2-2 -log_k 6.4 Cd+2 + HCO3- = CdHCO3+ -log_k 1.5 Cd+2 + SO4-2 = CdSO4 -log_k 2.46 -delta_h 1.08 kcal -Vm 10.4 0 57.9 # ref. 2 Cd+2 + 2SO4-2 = Cd(SO4)2-2 -log_k 3.5 -Vm -6.29 0 -93 0 9.5 7 0 0 0 1 # ref. 2 Cd+2 + Br- = CdBr+ -log_k 2.17 -delta_h -0.81 kcal Cd+2 + 2Br- = CdBr2 -log_k 2.9 Cd+2 + F- = CdF+ -log_k 1.1 Cd+2 + 2F- = CdF2 -log_k 1.5 Cd+2 + HS- = CdHS+ -log_k 10.17 Cd+2 + 2HS- = Cd(HS)2 -log_k 16.53 Cd+2 + 3HS- = Cd(HS)3- -log_k 18.71 Cd+2 + 4HS- = Cd(HS)4-2 -log_k 20.9 Pb+2 + H2O = PbOH+ + H+ -log_k -7.71 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ -log_k -17.12 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ -log_k -28.06 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ -log_k -39.7 2 Pb+2 + H2O = Pb2OH+3 + H+ -log_k -6.36 Pb+2 + Cl- = PbCl+ -log_k 1.6 -delta_h 4.38 kcal -Vm 2.8934 -.7165 6.0316 -2.7494 .1281 6 # supcrt Pb+2 + 2 Cl- = PbCl2 -log_k 1.8 -delta_h 1.08 kcal -Vm 6.5402 8.1879 2.5318 -3.1175 -.0300 # supcrt Pb+2 + 3 Cl- = PbCl3- -log_k 1.7 -delta_h 2.17 kcal -Vm 11.0396 19.1743 -1.7863 -3.5717 .7356 # supcrt Pb+2 + 4 Cl- = PbCl4-2 -log_k 1.38 -delta_h 3.53 kcal -Vm 16.4150 32.2997 -6.9452 -4.1143 2.3118 # supcrt Pb+2 + CO3-2 = PbCO3 -log_k 7.24 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 -log_k 10.64 Pb+2 + HCO3- = PbHCO3+ -log_k 2.9 Pb+2 + SO4-2 = PbSO4 -log_k 2.75 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 -log_k 3.47 Pb+2 + 2HS- = Pb(HS)2 -log_k 15.27 Pb+2 + 3HS- = Pb(HS)3- -log_k 16.57 3Pb+2 + 4H2O = Pb3(OH)4+2 + 4H+ -log_k -23.88 -delta_h 26.5 kcal Pb+2 + NO3- = PbNO3+ -log_k 1.17 Pb+2 + Br- = PbBr+ -log_k 1.77 -delta_h 2.88 kcal Pb+2 + 2Br- = PbBr2 -log_k 1.44 Pb+2 + F- = PbF+ -log_k 1.25 Pb+2 + 2F- = PbF2 -log_k 2.56 Pb+2 + 3F- = PbF3- -log_k 3.42 Pb+2 + 4F- = PbF4-2 -log_k 3.1 PHASES Calcite CaCO3 = CO3-2 + Ca+2 -log_k -8.48 -delta_h -2.297 kcal -analytic -171.9065 -0.077993 2839.319 71.595 -Vm 36.9 cm3/mol # MW (100.09 g/mol) / rho (2.71 g/cm3) Aragonite CaCO3 = CO3-2 + Ca+2 -log_k -8.336 -delta_h -2.589 kcal -analytic -171.9773 -0.077993 2903.293 71.595 -Vm 34.04 Dolomite CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 -log_k -17.09 -delta_h -9.436 kcal -Vm 64.5 Siderite FeCO3 = Fe+2 + CO3-2 -log_k -10.89 -delta_h -2.480 kcal -Vm 29.2 Rhodochrosite MnCO3 = Mn+2 + CO3-2 -log_k -11.13 -delta_h -1.430 kcal -Vm 31.1 Strontianite SrCO3 = Sr+2 + CO3-2 -log_k -9.271 -delta_h -0.400 kcal -analytic 155.0305 0.0 -7239.594 -56.58638 -Vm 39.69 Witherite BaCO3 = Ba+2 + CO3-2 -log_k -8.562 -delta_h 0.703 kcal -analytic 607.642 0.121098 -20011.25 -236.4948 -Vm 46 Gypsum CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O -log_k -4.58 -delta_h -0.109 kcal -analytic 68.2401 0.0 -3221.51 -25.0627 -Vm 73.9 # 172.18 / 2.33 (Vm H2O = 13.9 cm3/mol) Anhydrite CaSO4 = Ca+2 + SO4-2 -log_k -4.36 -delta_h -1.710 kcal -analytic 84.90 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 Celestite SrSO4 = Sr+2 + SO4-2 -log_k -6.63 -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. -Vm 46.4 Barite BaSO4 = Ba+2 + SO4-2 -log_k -9.97 -delta_h 6.35 kcal -analytic 136.035 0.0 -7680.41 -48.595 -Vm 51.9 Hydroxyapatite Ca5(PO4)3OH + 4 H+ = H2O + 3 HPO4-2 + 5 Ca+2 -log_k -3.421 -delta_h -36.155 kcal -Vm 128.9 Fluorite CaF2 = Ca+2 + 2 F- -log_k -10.6 -delta_h 4.69 kcal -analytic 66.348 0.0 -4298.2 -25.271 -Vm 15.7 SiO2(a) SiO2 + 2 H2O = H4SiO4 -log_k -2.71 -delta_h 3.340 kcal -analytic -0.26 0.0 -731.0 Chalcedony SiO2 + 2 H2O = H4SiO4 -log_k -3.55 -delta_h 4.720 kcal -analytic -0.09 0.0 -1032.0 -Vm 23.1 Quartz SiO2 + 2 H2O = H4SiO4 -log_k -3.98 -delta_h 5.990 kcal -analytic 0.41 0.0 -1309.0 -Vm 22.67 Gibbsite Al(OH)3 + 3 H+ = Al+3 + 3 H2O -log_k 8.11 -delta_h -22.800 kcal Al(OH)3(a) Al(OH)3 + 3 H+ = Al+3 + 3 H2O -log_k 10.8 -delta_h -26.500 kcal Kaolinite Al2Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 2 Al+3 -log_k 7.435 -delta_h -35.300 kcal Albite NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 -log_k -18.002 -delta_h 25.896 kcal Anorthite CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 -log_k -19.714 -delta_h 11.580 kcal K-feldspar KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 -log_k -20.573 -delta_h 30.820 kcal K-mica KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 -log_k 12.703 -delta_h -59.376 kcal Chlorite(14A) Mg5Al2Si3O10(OH)8 + 16H+ = 5Mg+2 + 2Al+3 + 3H4SiO4 + 6H2O -log_k 68.38 -delta_h -151.494 kcal Ca-Montmorillonite Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ -log_k -45.027 -delta_h 58.373 kcal Talc Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 -log_k 21.399 -delta_h -46.352 kcal Illite K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2H2O = 0.6K+ + 0.25Mg+2 + 2.3Al(OH)4- + 3.5H4SiO4 + 1.2H+ -log_k -40.267 -delta_h 54.684 kcal Chrysotile Mg3Si2O5(OH)4 + 6 H+ = H2O + 2 H4SiO4 + 3 Mg+2 -log_k 32.2 -delta_h -46.800 kcal -analytic 13.248 0.0 10217.1 -6.1894 Sepiolite Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 -log_k 15.760 -delta_h -10.700 kcal Sepiolite(d) Mg2Si3O7.5OH:3H2O + 4 H+ + 0.5H2O = 2 Mg+2 + 3 H4SiO4 -log_k 18.66 Hematite Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O -log_k -4.008 -delta_h -30.845 kcal Goethite FeOOH + 3 H+ = Fe+3 + 2 H2O -log_k -1.0 -delta_h -14.48 kcal Fe(OH)3(a) Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O -log_k 4.891 Pyrite FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- -log_k -18.479 -delta_h 11.300 kcal FeS(ppt) FeS + H+ = Fe+2 + HS- -log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- -log_k -4.648 Sulfur S + 2H+ + 2e- = H2S -log_k 4.882 -delta_h -9.5 kcal Vivianite Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O -log_k -36.0 Pyrolusite # H2O added for surface calc's MnO2:H2O + 4 H+ + 2 e- = Mn+2 + 3 H2O -log_k 41.38 -delta_h -65.110 kcal Hausmannite Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O -log_k 61.03 -delta_h -100.640 kcal Manganite MnOOH + 3 H+ + e- = Mn+2 + 2 H2O -log_k 25.34 Pyrochroite Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O -log_k 15.2 Halite NaCl = Cl- + Na+ log_k 1.570 -delta_h 1.37 #-analytic -713.4616 -.1201241 37302.21 262.4583 -2106915. -Vm 27.1 Sylvite KCl = K+ + Cl- log_k 0.900 -delta_h 8.5 # -analytic 3.984 0.0 -919.55 Vm 37.5 CO2(g) CO2 = CO2 -log_k -1.468 -delta_h -4.776 kcal -analytic 109.534 1.9913e-2 -6986.04 -40.83 669370 -T_c 304.2 # critical T, K -P_c 72.86 # critical P, atm -Omega 0.225 # acentric factor H2O(g) H2O = H2O -log_k 1.506; delta_h -44.03 kJ -T_c 647.3 -P_c 217.60 -Omega 0.344 -analytic -16.5066 -2.0013E-3 2710.7 3.7646 0 2.24E-6 # Gases from LLNL... O2(g) O2 = O2 -log_k -2.8983 -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 -T_c 154.6 -P_c 49.80 -Omega 0.021 ### MDL species added just for syntax - without parenthesis O2g O2 = O2 log_k -2.8983 -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e+5 -T_c 154.6 -P_c 49.80 -Omega 0.021 H2(g) H2 = H2 -log_k -3.1050 -delta_h -4.184 kJ -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -T_c 33.2 -P_c 12.80 -Omega -0.225 N2(g) N2 = N2 -log_k -3.1864 -analytic -58.453 1.818e-3 3199 17.909 -27460 -T_c 126.2 -P_c 33.50 -Omega 0.039 H2S(g) H2S = H+ + HS- -log_k -7.9759 -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 -T_c 373.2 -P_c 88.20 -Omega 0.1 CH4(g) CH4 = CH4 -log_k -2.8502 -analytic -24.027 4.7146e-3 372.27 6.4264 2.3362e5 -T_c 190.6 -P_c 45.40 -Omega 0.008 NH3(g) NH3 = NH3 -log_k 1.7966 -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 -T_c 405.6 -P_c 111.3 -Omega 0.25 #Amm(g) # Amm = Amm # -log_k 1.7966 # -analytic -18.758 3.3670e-4 2.5113e3 4.8619 39.192 # -T_c 405.6 # -P_c 111.3 # -Omega 0.25 # redox-uncoupled gases Oxg(g) Oxg = Oxg -analytic -7.5001 7.8981e-3 0.0 0.0 2.0027e5 -T_c 154.6 ; -P_c 49.80 ; -Omega 0.021 Hdg(g) Hdg = Hdg -analytic -9.3114 4.6473e-3 -49.335 1.4341 1.2815e5 -T_c 33.2 ; -P_c 12.80 ; -Omega -0.225 Ntg(g) Ntg = Ntg -analytic -58.453 1.81800e-3 3199 17.909 -27460 T_c 126.2 ; -P_c 33.50 ; -Omega 0.039 Mtg(g) Mtg = Mtg -analytic -24.027 4.7146e-3 3.7227e2 6.4264 2.3362e5 -T_c 190.6 ; -P_c 45.40 ; -Omega 0.008 H2Sg(g) H2Sg = H+ + HSg- -analytic -97.354 -3.1576e-2 1.8285e3 37.44 28.56 -T_c 373.2 ; -P_c 88.20 ; -Omega 0.1 Melanterite FeSO4:7H2O = 7 H2O + Fe+2 + SO4-2 -log_k -2.209 -delta_h 4.910 kcal -analytic 1.447 -0.004153 0.0 0.0 -214949.0 Alunite KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6H2O -log_k -1.4 -delta_h -50.250 kcal Jarosite-K KFe3(SO4)2(OH)6 + 6 H+ = 3 Fe+3 + 6 H2O + K+ + 2 SO4-2 -log_k -9.21 -delta_h -31.280 kcal Zn(OH)2(e) Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O -log_k 11.5 Smithsonite ZnCO3 = Zn+2 + CO3-2 -log_k -10.0 -delta_h -4.36 kcal Sphalerite ZnS + H+ = Zn+2 + HS- -log_k -11.618 -delta_h 8.250 kcal Willemite 289 Zn2SiO4 + 4H+ = 2Zn+2 + H4SiO4 -log_k 15.33 -delta_h -33.37 kcal Cd(OH)2 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O -log_k 13.65 Otavite 315 CdCO3 = Cd+2 + CO3-2 -log_k -12.1 -delta_h -0.019 kcal CdSiO3 328 CdSiO3 + H2O + 2H+ = Cd+2 + H4SiO4 -log_k 9.06 -delta_h -16.63 kcal CdSO4 329 CdSO4 = Cd+2 + SO4-2 -log_k -0.1 -delta_h -14.74 kcal Cerrusite 365 PbCO3 = Pb+2 + CO3-2 -log_k -13.13 -delta_h 4.86 kcal Anglesite 384 PbSO4 = Pb+2 + SO4-2 -log_k -7.79 -delta_h 2.15 kcal Pb(OH)2 389 Pb(OH)2 + 2H+ = Pb+2 + 2H2O -log_k 8.15 -delta_h -13.99 kcal RATES Calcite -start 10 moles=0 20 IF ((M<=0) and (SI("Calcite")<0)) then goto 200 30 R=8.314462 # in J*K-1*mol-1 40 deltaT=1/TK-1/298.15 # wird für 40°C berechnet; TK is temp in Kelvin 50 e=2.718282 # Eulersche Zahl ## mechanism 1 (acid) 60 Ea=14400 # Aktivierungsenergie in J/mol => 65.0 in KJ/mol 70 logK25=-0.3 # Reaktionskonstante 25C mol/m2/s 90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+") ## removed exponent ## base term (neutral mechanism) 100 Ea=23500 110 logK25=-5.81 120 mech_c=(10^logK25)*(e^(-Ea/R*deltaT)) 130 rate=mech_a+mech_c ## 140 IF SI("Calcite")<0 then moles=parm(1)*rate*(1-SR("Calcite")) # dissolution ## 145 IF SI("Calcite")>0 then moles=parm(1)*M*rate*(-1+SR("Calcite")) # precipitation 150 moles=parm(1)*rate*(1-SR("Calcite")) # precipitation 200 save moles*time -end Dolomite -start 10 moles=0 20 IF ((M<=0) and (SI("Dolomite")<0)) then goto 200 30 R=8.314462 # in J*K-1*mol-1 40 deltaT=1/TK-1/298.15 # wird für 40°C berechnet; TK is temp in Kelvin 50 e=2.718282 # Eulersche Zahl ## mechanism 1 (acid) 60 Ea=36100 # Aktivierungsenergie in J/mol => 65.0 in KJ/mol 70 logK25=-3.19 # Reaktionskonstante 25C mol/m2/s 90 mech_a=(10^logK25)*(e^(-Ea/R*deltaT))*ACT("H+")^0.5 ## removed exponent ## base term (neutral mechanism) 100 Ea=52200 110 logK25=-7.53 120 mech_c=(10^logK25)*(e^(-Ea/R*deltaT)) 130 rate=mech_a+mech_c ## 140 IF SI("Dolomite")<0 then moles=parm(1)*rate*(1-SR("Dolomite")) # dissolution ## 140 IF SI("Dolomite")<0 then moles=parm(1)*rate*(1-SR("Dolomite")) # dissolution 150 moles=parm(1)*rate*(1-SR("Dolomite")) # precipitation 200 save moles*time -end END