# File 1 = C:\GitPrograms\phreeqc3-1\database\wateq4f.dat, 15/03/2024 15:31, 4032 lines, 106804 bytes, md5=b01313c8049bbc106fe5ce9b15afa3e2 # Created 17 May 2024 14:30:45 # c:\3rdParty\lsp\lsp.exe -f2 -k="asis" -ts "wateq4f.dat" # $Id$ # Revised arsenic data from Archer and Nordstrom (2002) SOLUTION_MASTER_SPECIES Ag Ag+ 0 107.868 107.868 Al Al+3 0 26.9815 26.9815 Alkalinity CO3-2 1 50.05 50.05 As H3AsO4 -1 74.9216 74.9216 As(+3) H3AsO3 0 74.9216 74.9216 As(+5) H3AsO4 -1 74.9216 B H3BO3 0 10.81 10.81 Ba Ba+2 0 137.34 137.34 Br Br- 0 79.904 79.904 C CO3-2 2 61.0173 12.0111 C(+4) CO3-2 2 61.0173 C(-4) CH4 0 16.042 Ca Ca+2 0 40.08 40.08 Cd Cd+2 0 112.4 112.4 Cl Cl- 0 35.453 35.453 Cs Cs+ 0 132.905 132.905 Cu Cu+2 0 63.546 63.546 Cu(+1) Cu+1 0 63.546 Cu(+2) Cu+2 0 63.546 E e- 1 0 0 F F- 0 18.9984 18.9984 Fe Fe+2 0 55.847 55.847 Fe(+2) Fe+2 0 55.847 Fe(+3) Fe+3 -2 55.847 Fulvate Fulvate-2 0 650 650 H H+ -1 1.008 1.008 H(0) H2 0 1.008 H(1) H+ -1 1.008 Humate Humate-2 0 2000 2000 I I- 0 126.9044 126.9044 K K+ 0 39.102 39.102 Li Li+ 0 6.939 6.939 Mg Mg+2 0 24.312 24.312 Mn Mn+2 0 54.938 54.938 Mn(2) Mn+2 0 54.938 Mn(3) Mn+3 0 54.938 Mn(6) MnO4-2 0 54.938 Mn(7) MnO4- 0 54.938 N NO3- 0 14.0067 14.0067 N(-3) NH4+ 0 14.0067 N(0) N2 0 14.0067 N(+3) NO2- 0 14.0067 N(+5) NO3- 0 14.0067 Na Na+ 0 22.9898 22.9898 Ni Ni+2 0 58.71 58.71 O H2O 0 16 16 O(-2) H2O 0 18.016 O(0) O2 0 16 P PO4-3 2 30.9738 30.9738 Pb Pb+2 0 207.19 207.19 Rb Rb+ 0 85.47 85.47 S SO4-2 0 96.0616 32.064 S(-2) H2S 0 32.064 S(6) SO4-2 0 96.0616 Se SeO4-2 0 78.96 78.96 Se(-2) HSe- 0 78.96 Se(4) SeO3-2 0 78.96 Se(6) SeO4-2 0 78.96 Si H4SiO4 0 60.0843 28.0843 Sr Sr+2 0 87.62 87.62 Zn Zn+2 0 65.37 65.37 U UO2+2 0 238.029 238.029 U(3) U+3 0 238.029 238.029 U(4) U+4 0 238.029 238.029 U(5) UO2+ 0 238.029 238.029 U(6) UO2+2 0 238.029 238.029 SOLUTION_SPECIES #H+ primary master species H+ = H+ log_k 0 -gamma 9 0 #e- primary master species e- = e- log_k 0 #H2O primary master species H2O = H2O log_k 0 #Ag+ primary master species Ag+ = Ag+ log_k 0 #Al+3 primary master species Al+3 = Al+3 log_k 0 -gamma 9 0 #H3AsO4 primary master species H3AsO4 = H3AsO4 log_k 0 #H3BO3 primary master species H3BO3 = H3BO3 log_k 0 #Ba+2 primary master species Ba+2 = Ba+2 log_k 0 -gamma 5 0 #Br- primary master species Br- = Br- log_k 0 #CO3-2 primary master species CO3-2 = CO3-2 log_k 0 -gamma 5.4 0 #Ca+2 primary master species Ca+2 = Ca+2 log_k 0 -gamma 5 0.165 #Cd+2 primary master species Cd+2 = Cd+2 log_k 0 #Cl- primary master species Cl- = Cl- log_k 0 -gamma 3.5 0.015 #Cs+ primary master species Cs+ = Cs+ log_k 0 #Cu+2 primary master species Cu+2 = Cu+2 log_k 0 -gamma 6 0 #F- primary master species F- = F- log_k 0 -gamma 3.5 0 #Fe+2 primary master species Fe+2 = Fe+2 log_k 0 -gamma 6 0 #Fulvate-2 primary master species Fulvate-2 = Fulvate-2 log_k 0 #Humate-2 primary master species Humate-2 = Humate-2 log_k 0 #I- primary master species I- = I- log_k 0 #K+ primary master species K+ = K+ log_k 0 -gamma 3.5 0.015 #Li+ primary master species Li+ = Li+ log_k 0 -gamma 6 0 #Mg+2 primary master species Mg+2 = Mg+2 log_k 0 -gamma 5.5 0.2 #Mn+2 primary master species Mn+2 = Mn+2 log_k 0 -gamma 6 0 #NO3- primary master species NO3- = NO3- log_k 0 -gamma 3 0 #Na+ primary master species Na+ = Na+ log_k 0 -gamma 4 0.075 #Ni+2 primary master species Ni+2 = Ni+2 log_k 0 #PO4-3 primary master species PO4-3 = PO4-3 log_k 0 -gamma 5 0 #Pb+2 primary master species Pb+2 = Pb+2 log_k 0 #Rb+ primary master species Rb+ = Rb+ log_k 0 #SO4-2 primary master species SO4-2 = SO4-2 log_k 0 -gamma 5 -0.04 #SeO4-2 primary master species SeO4-2 = SeO4-2 log_k 0 #H4SiO4 primary master species H4SiO4 = H4SiO4 log_k 0 #Sr+2 primary master species Sr+2 = Sr+2 log_k 0 -gamma 5.26 0.121 #UO2+2 primary master species UO2+2 = UO2+2 log_k 0 #Zn+2 primary master species Zn+2 = Zn+2 log_k 0 -gamma 6 0 #Fe+3 secondary master species 0 Fe+2 = Fe+3 + e- log_k -13.02 delta_h 9.68 kcal -gamma 9 0 #FeOH+2 1 Fe+3 + H2O = FeOH+2 + H+ log_k -2.19 delta_h 10.4 kcal -gamma 5 0 #FeOH+ 2 Fe+2 + H2O = FeOH+ + H+ log_k -9.5 delta_h 13.2 kcal -gamma 5 0 #Fe(OH)3- 3 Fe+2 + 3 H2O = Fe(OH)3- + 3 H+ log_k -31 delta_h 30.3 kcal -gamma 5 0 #FeSO4+ 4 Fe+3 + SO4-2 = FeSO4+ log_k 4.04 delta_h 3.91 kcal -gamma 5 0 #FeCl+2 5 Fe+3 + Cl- = FeCl+2 log_k 1.48 delta_h 5.6 kcal -gamma 5 0 #FeCl2+ 6 Fe+3 + 2 Cl- = FeCl2+ log_k 2.13 #FeCl3 7 Fe+3 + 3 Cl- = FeCl3 log_k 1.13 #FeSO4 8 Fe+2 + SO4-2 = FeSO4 log_k 2.25 delta_h 3.23 kcal #H3SiO4- 13 H4SiO4 = H3SiO4- + H+ log_k -9.83 delta_h 6.12 kcal -analytical -302.3724 -0.050698 15669.69 108.18466 -1119669 -gamma 4 0 #H2SiO4-2 14 H4SiO4 = H2SiO4-2 + 2 H+ log_k -23 delta_h 17.6 kcal -analytical -294.0184 -0.07265 11204.49 108.18466 -1119669 -gamma 5.4 0 #HPO4-2 15 H+ + PO4-3 = HPO4-2 log_k 12.346 delta_h -3.53 kcal -gamma 5 0 #H2PO4- 16 2 H+ + PO4-3 = H2PO4- log_k 19.553 delta_h -4.52 kcal -gamma 5.4 0 #MgF+ 22 Mg+2 + F- = MgF+ log_k 1.82 delta_h 3.2 kcal -gamma 4.5 0 #CaSO4 23 Ca+2 + SO4-2 = CaSO4 log_k 2.3 delta_h 1.65 kcal #MgOH+ 24 Mg+2 + H2O = MgOH+ + H+ log_k -11.44 delta_h 15.952 kcal -gamma 6.5 0 #H3BO3 25 H3BO3 = H2BO3- + H+ log_k -9.24 delta_h 3.224 kcal # -analytical 24.3919 0.012078 -1343.9 -13.2258 -gamma 2.5 0 #NH3 26 NH4+ = NH3 + H+ log_k -9.252 delta_h 12.48 kcal -analytic 0.6322 -0.001225 -2835.76 -gamma 2.5 0 #NaHPO4- 30 Na+ + HPO4-2 = NaHPO4- log_k 0.29 -gamma 5.4 0 #KHPO4- 32 K+ + HPO4-2 = KHPO4- log_k 0.29 -gamma 5.4 0 #MgHPO4 33 Mg+2 + HPO4-2 = MgHPO4 log_k 2.87 delta_h 3.3 kcal #CaHPO4 34 Ca+2 + HPO4-2 = CaHPO4 log_k 2.739 delta_h 3.3 kcal #CH4 secondary master species CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O log_k 41.071 delta_h -61.039 kcal #H2CO3 35 # HCO3- + H+ = H2CO3 # log_k 6.351 # delta_h -2.247 kcal # -analytical 356.3094 0.06091960 -21834.37 -126.8339 1684915.0 #CO2 could be used instead of H2CO3 CO3-2 + 2 H+ = CO2 + H2O log_k 16.681 delta_h -5.738 kcal -analytical 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 #HCO3- 68 H+ + CO3-2 = HCO3- log_k 10.329 delta_h -3.561 kcal -analytical 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -gamma 5.4 0 #NaCO3- 69 Na+ + CO3-2 = NaCO3- log_k 1.27 delta_h 8.91 kcal -gamma 5.4 0 #NaHCO3 70 Na+ + HCO3- = NaHCO3 log_k -0.25 #NaSO4- 71 Na+ + SO4-2 = NaSO4- log_k 0.7 delta_h 1.12 kcal -gamma 5.4 0 #KSO4- 72 K+ + SO4-2 = KSO4- log_k 0.85 delta_h 2.25 kcal -analytical 3.106 0 -673.6 -gamma 5.4 0 #MgCO3 73 Mg+2 + CO3-2 = MgCO3 log_k 2.98 delta_h 2.713 kcal -analytical 0.991 0.00667 #MgHCO3+ 74 Mg+2 + HCO3- = MgHCO3+ log_k 1.07 delta_h 0.79 kcal -analytical -59.215 0 2537.455 20.92298 0 -gamma 4 0 #MgSO4 75 Mg+2 + SO4-2 = MgSO4 log_k 2.37 delta_h 4.55 kcal #CaOH+ 76 Ca+2 + H2O = CaOH+ + H+ log_k -12.78 -gamma 6 0 #CaHCO3+ 77 Ca+2 + HCO3- = CaHCO3+ log_k 1.106 delta_h 2.69 kcal -analytical 1209.12 0.31294 -34765.05 -478.782 0 -gamma 6 0 #CaCO3 78 Ca+2 + CO3-2 = CaCO3 log_k 3.224 delta_h 3.545 kcal -analytical -1228.732 -0.299444 35512.75 485.818 0 #SrHCO3+ 79 Sr+2 + HCO3- = SrHCO3+ log_k 1.18 delta_h 6.05 kcal -analytical -3.248 0.014867 0 0 0 -gamma 5.4 0 #AlOH+2 80 Al+3 + H2O = AlOH+2 + H+ log_k -5 delta_h 11.49 kcal -analytical -38.253 0 -656.27 14.327 0 -gamma 5.4 0 #Al(OH)2+ 81 Al+3 + 2 H2O = Al(OH)2+ + 2 H+ log_k -10.1 delta_h 26.9 kcal -analytical 88.5 0 -9391.6 -27.121 0 -gamma 5.4 0 #Al(OH)3 336 Al+3 + 3 H2O = Al(OH)3 + 3 H+ log_k -16.9 delta_h 39.89 kcal -analytical 226.374 0 -18247.8 -73.597 0 #Al(OH)4- 82 Al+3 + 4 H2O = Al(OH)4- + 4 H+ log_k -22.7 delta_h 42.3 kcal -analytical 51.578 0 -11168.9 -14.865 0 -gamma 4.5 0 #AlF+2 83 Al+3 + F- = AlF+2 log_k 7 delta_h 1.06 kcal -gamma 5.4 0 #AlF2+ 84 Al+3 + 2 F- = AlF2+ log_k 12.7 delta_h 1.98 kcal -gamma 5.4 0 #AlF3 85 Al+3 + 3 F- = AlF3 log_k 16.8 delta_h 2.16 kcal #AlF4- 86 Al+3 + 4 F- = AlF4- log_k 19.4 delta_h 2.2 kcal -gamma 4.5 0 #AlSO4+ 87 Al+3 + SO4-2 = AlSO4+ log_k 3.5 delta_h 2.29 kcal -gamma 4.5 0 #Al(SO4)2- 88 Al+3 + 2 SO4-2 = Al(SO4)2- log_k 5 delta_h 3.11 kcal -gamma 4.5 0 #HSO4- 89 H+ + SO4-2 = HSO4- log_k 1.988 delta_h 3.85 kcal -analytical -56.889 0.006473 2307.9 19.8858 0 -gamma 4.5 0 #H2S secondary master species 90 SO4-2 + 10 H+ + 8 e- = H2S + 4 H2O log_k 40.644 delta_h -65.44 kcal #HS- 91 H2S = HS- + H+ log_k -6.994 delta_h 5.3 kcal -analytical 11.17 -0.02386 -3279 -gamma 3.5 0 #S-2 92 HS- = S-2 + H+ log_k -12.918 delta_h 12.1 kcal -gamma 5 0 #oxy 93 # 0.5H2O = 0.25O2 + H+ + e- # log_k -20.780 # delta_h 34.157000 kcal #O2 secondary master species 2 H2O = O2 + 4 H+ + 4 e- log_k -86.08 delta_h 134.79 kcal #H2 secondary master species 2 H+ + 2 e- = H2 log_k -3.15 delta_h -1.759 kcal #Fe(OH)2+ 102 Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ log_k -5.67 delta_h 17.1 kcal -gamma 5.4 0 #Fe(OH)3 103 Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ log_k -12.56 delta_h 24.8 kcal #Fe(OH)4- 104 Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ log_k -21.6 delta_h 31.9 kcal -gamma 5.4 0 #Fe(OH)2 105 Fe+2 + 2 H2O = Fe(OH)2 + 2 H+ log_k -20.57 delta_h 28.565 kcal #FeH2PO4+ 120 Fe+2 + H2PO4- = FeH2PO4+ log_k 2.7 -gamma 5.4 0 #CaPO4- 121 Ca+2 + PO4-3 = CaPO4- log_k 6.459 delta_h 3.1 kcal -gamma 5.4 0 #CaH2PO4+ 122 Ca+2 + H2PO4- = CaH2PO4+ log_k 1.408 delta_h 3.4 kcal -gamma 5.4 0 #MgPO4- 123 Mg+2 + PO4-3 = MgPO4- log_k 6.589 delta_h 3.1 kcal -gamma 5.4 0 #MgH2PO4+ 124 Mg+2 + H2PO4- = MgH2PO4+ log_k 1.513 delta_h 3.4 kcal -gamma 5.4 0 #LiSO4- 126 Li+ + SO4-2 = LiSO4- log_k 0.64 -gamma 5 0 #N2 secondary master species 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O log_k 207.08 delta_h -312.13 kcal #NH4 secondary master species 127 NO3- + 10 H+ + 8 e- = NH4+ + 3 H2O log_k 119.077 delta_h -187.055 kcal #SrOH+ 129 Sr+2 + H2O = SrOH+ + H+ log_k -13.29 -gamma 5 0 #BaOH+ 130 Ba+2 + H2O = BaOH+ + H+ log_k -13.47 -gamma 5 0 #NH4SO4- 131 NH4+ + SO4-2 = NH4SO4- log_k 1.11 -gamma 5 0 #SrCO3 135 Sr+2 + CO3-2 = SrCO3 log_k 2.81 delta_h 5.22 kcal -analytical -1.019 0.012826 0 0 0 -gamma 5 0 #O2Sato 136 # 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -11.385 #CO2 137 # CO2 (g) + H2O = H2CO3 # -1.468 -4.776 108.38650 0.01985076 -6919.530 -40.45154 -669365.0 #FeHPO4 138 Fe+2 + HPO4-2 = FeHPO4 log_k 3.6 #FeHPO4+ 139 Fe+3 + HPO4-2 = FeHPO4+ log_k 5.43 delta_h 5.76 kcal -gamma 5.5 0 #FeHSO4+ 148 Fe+2 + HSO4- = FeHSO4+ log_k 1.08 #O2calc 151 # 0.5H2O = 0.25O2(aq) + H+ + e- # log_k -20.780 # delta_h 33.457 kcal #OH- 152 H2O = OH- + H+ log_k -14 delta_h 13.362 kcal -analytical -283.971 -0.05069842 13323 102.24447 -1119669 -gamma 3.5 0 #FeH2PO4+2 156 Fe+3 + H2PO4- = FeH2PO4+2 log_k 5.43 -gamma 5.4 0 #FeHSO4+2 159 Fe+3 + HSO4- = FeHSO4+2 log_k 2.48 #CaF+ 160 Ca+2 + F- = CaF+ log_k 0.94 delta_h 4.12 kcal -gamma 5.5 0 #BF(OH)3- 161 H3BO3 + F- = BF(OH)3- log_k -0.4 delta_h 1.85 kcal -gamma 2.5 0 #BF2(OH)2- 162 H3BO3 + H+ + 2 F- = BF2(OH)2- + H2O log_k 7.63 delta_h 1.618 kcal -gamma 2.5 0 #BF3OH- 163 H3BO3 + 2 H+ + 3 F- = BF3OH- + 2 H2O log_k 13.67 delta_h -1.614 kcal -gamma 2.5 0 #BF4- 164 H3BO3 + 3 H+ + 4 F- = BF4- + 3 H2O log_k 20.28 delta_h -1.846 kcal -gamma 2.5 0 #FeF+2 165 Fe+3 + F- = FeF+2 log_k 6.2 delta_h 2.7 kcal -gamma 5 0 #FeF2+ 166 Fe+3 + 2 F- = FeF2+ log_k 10.8 delta_h 4.8 kcal -gamma 5 0 #FeF3 167 Fe+3 + 3 F- = FeF3 log_k 14 delta_h 5.4 kcal #CaHSO4+ 168 Ca+2 + HSO4- = CaHSO4+ log_k 1.08 #Mn+3 secondary master species 169 Mn+2 = Mn+3 + e- log_k -25.51 delta_h 25.8 kcal -gamma 9 0 #MnCl+ 170 Mn+2 + Cl- = MnCl+ log_k 0.61 -gamma 5 0 #MnCl2 171 Mn+2 + 2 Cl- = MnCl2 log_k 0.25 #MnCl3- 172 Mn+2 + 3 Cl- = MnCl3- log_k -0.31 -gamma 5 0 #MnOH+ 173 Mn+2 + H2O = MnOH+ + H+ log_k -10.59 delta_h 14.4 kcal -gamma 5 0 #Mn(OH)3- 174 Mn+2 + 3 H2O = Mn(OH)3- + 3 H+ log_k -34.8 -gamma 5 0 #MnF+ 175 Mn+2 + F- = MnF+ log_k 0.84 -gamma 5 0 #MnSO4 176 Mn+2 + SO4-2 = MnSO4 log_k 2.25 delta_h 3.37 kcal #Mn(NO3)2 177 Mn+2 + 2 NO3- = Mn(NO3)2 log_k 0.6 delta_h -0.396 kcal #MnHCO3+ 178 Mn+2 + HCO3- = MnHCO3+ log_k 1.95 -gamma 5 0 #MnO4- secondary master species 179 Mn+2 + 4 H2O = MnO4- + 8 H+ + 5 e- log_k -127.824 delta_h 176.62 kcal -gamma 3 0 #MnO4-2 secondary master species 180 Mn+2 + 4 H2O = MnO4-2 + 8 H+ + 4 e- log_k -118.44 delta_h 150.02 kcal -gamma 5 0 #SiF6-2 201 H4SiO4 + 4 H+ + 6 F- = SiF6-2 + 4 H2O log_k 30.18 delta_h -16.26 kcal -gamma 5 0 #HF 202 H+ + F- = HF log_k 3.18 delta_h 3.18 kcal -analytical -2.033 0.012645 429.01 0 0 #HF2- 203 H+ + 2 F- = HF2- log_k 3.76 delta_h 4.55 kcal -gamma 3.5 0 #CuCl2- 206 # Cu+2 + 2Cl- + e- = CuCl2- # log_k 8.220 # delta_h 1.230 kcal Cu+ + 2 Cl- = CuCl2- log_k 5.5 delta_h -0.42 kcal -gamma 4 0 #CuCl3-2 207 # Cu+2 + 3Cl- + e- = CuCl3-2 # log_k 8.420 # delta_h 1.910 kcal Cu+ + 3 Cl- = CuCl3-2 log_k 5.7 delta_h 0.26 kcal -gamma 5 0 #Cu+ secondary master species 208 Cu+2 + e- = Cu+ log_k 2.72 delta_h 1.65 kcal -gamma 2.5 0 #CuCO3 209 Cu+2 + CO3-2 = CuCO3 log_k 6.73 #Cu(CO3)2-2 210 Cu+2 + 2 CO3-2 = Cu(CO3)2-2 log_k 9.83 #CuCl+ 211 Cu+2 + Cl- = CuCl+ log_k 0.43 delta_h 8.65 kcal -gamma 4 0 #CuCl2 212 Cu+2 + 2 Cl- = CuCl2 log_k 0.16 delta_h 10.56 kcal #CuCl3- 213 Cu+2 + 3 Cl- = CuCl3- log_k -2.29 delta_h 13.69 kcal -gamma 4 0 #CuCl4-2 214 Cu+2 + 4 Cl- = CuCl4-2 log_k -4.59 delta_h 17.78 kcal -gamma 5 0 #CuF+ 215 Cu+2 + F- = CuF+ log_k 1.26 delta_h 1.62 kcal #CuOH+ 216 Cu+2 + H2O = CuOH+ + H+ log_k -8 -gamma 4 0 #Cu(OH)2 217 Cu+2 + 2 H2O = Cu(OH)2 + 2 H+ log_k -13.68 #Cu(OH)3- 218 Cu+2 + 3 H2O = Cu(OH)3- + 3 H+ log_k -26.9 #Cu(OH)4-2 219 Cu+2 + 4 H2O = Cu(OH)4-2 + 4 H+ log_k -39.6 #Cu2(OH)2+2 220 2 Cu+2 + 2 H2O = Cu2(OH)2+2 + 2 H+ log_k -10.359 delta_h 17.539 kcal -analytical 2.497 0 -3833 0 0 #CuSO4 221 Cu+2 + SO4-2 = CuSO4 log_k 2.31 delta_h 1.22 kcal #Cu(HS)3- 222 Cu+2 + 3 HS- = Cu(HS)3- log_k 25.9 #ZnCl+ 251 Zn+2 + Cl- = ZnCl+ log_k 0.43 delta_h 7.79 kcal -gamma 4 0 #ZnCl2 252 Zn+2 + 2 Cl- = ZnCl2 log_k 0.45 delta_h 8.5 kcal #ZnCl3- 253 Zn+2 + 3 Cl- = ZnCl3- log_k 0.5 delta_h 9.56 kcal -gamma 4 0 #ZnCl4-2 254 Zn+2 + 4 Cl- = ZnCl4-2 log_k 0.2 delta_h 10.96 kcal -gamma 5 0 #ZnF+ 255 Zn+2 + F- = ZnF+ log_k 1.15 delta_h 2.22 kcal #ZnOH+ 256 Zn+2 + H2O = ZnOH+ + H+ log_k -8.96 delta_h 13.4 kcal #Zn(OH)2 257 Zn+2 + 2 H2O = Zn(OH)2 + 2 H+ log_k -16.9 #Zn(OH)3- 258 Zn+2 + 3 H2O = Zn(OH)3- + 3 H+ log_k -28.4 #Zn(OH)4-2 259 Zn+2 + 4 H2O = Zn(OH)4-2 + 4 H+ log_k -41.2 #ZnOHCl 260 Zn+2 + H2O + Cl- = ZnOHCl + H+ log_k -7.48 #Zn(HS)2 261 Zn+2 + 2 HS- = Zn(HS)2 log_k 14.94 #Zn(HS)3- 262 Zn+2 + 3 HS- = Zn(HS)3- log_k 16.1 #ZnSO4 263 Zn+2 + SO4-2 = ZnSO4 log_k 2.37 delta_h 1.36 kcal #Zn(SO4)2-2 264 Zn+2 + 2 SO4-2 = Zn(SO4)2-2 log_k 3.28 #CdCl+ 294 Cd+2 + Cl- = CdCl+ log_k 1.98 delta_h 0.59 kcal #CdCl2 295 Cd+2 + 2 Cl- = CdCl2 log_k 2.6 delta_h 1.24 kcal #CdCl3- 296 Cd+2 + 3 Cl- = CdCl3- log_k 2.4 delta_h 3.9 kcal #CdF+ 297 Cd+2 + F- = CdF+ log_k 1.1 #CdF2 298 Cd+2 + 2 F- = CdF2 log_k 1.5 #Cd(CO3)2-2 299 Cd+2 + 2 CO3-2 = Cd(CO3)2-2 log_k 6.4 #CdOH+ 300 Cd+2 + H2O = CdOH+ + H+ log_k -10.08 delta_h 13.1 kcal #Cd(OH)2 301 Cd+2 + 2 H2O = Cd(OH)2 + 2 H+ log_k -20.35 #Cd(OH)3- 302 Cd+2 + 3 H2O = Cd(OH)3- + 3 H+ log_k -33.3 #Cd(OH)4-2 303 Cd+2 + 4 H2O = Cd(OH)4-2 + 4 H+ log_k -47.35 #Cd2OH+3 304 2 Cd+2 + H2O = Cd2OH+3 + H+ log_k -9.39 delta_h 10.9 kcal #CdOHCl 305 Cd+2 + H2O + Cl- = CdOHCl + H+ log_k -7.404 delta_h 4.355 kcal #CdNO3+ 306 Cd+2 + NO3- = CdNO3+ log_k 0.4 delta_h -5.2 kcal #CdSO4 307 Cd+2 + SO4-2 = CdSO4 log_k 2.46 delta_h 1.08 kcal #CdHS+ 308 Cd+2 + HS- = CdHS+ log_k 10.17 #Cd(HS)2 309 Cd+2 + 2 HS- = Cd(HS)2 log_k 16.53 #Cd(HS)3- 310 Cd+2 + 3 HS- = Cd(HS)3- log_k 18.71 #Cd(HS)4-2 311 Cd+2 + 4 HS- = Cd(HS)4-2 log_k 20.9 #Fe(SO4)2- 333 Fe+3 + 2 SO4-2 = Fe(SO4)2- log_k 5.38 delta_h 4.6 kcal #Fe2(OH)2+4 334 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ log_k -2.95 delta_h 13.5 kcal #Fe3(OH)4+5 335 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ log_k -6.3 delta_h 14.3 kcal #PbCl+ 341 Pb+2 + Cl- = PbCl+ log_k 1.6 delta_h 4.38 kcal #PbCl2 342 Pb+2 + 2 Cl- = PbCl2 log_k 1.8 delta_h 1.08 kcal #PbCl3- 343 Pb+2 + 3 Cl- = PbCl3- log_k 1.7 delta_h 2.17 kcal #PbCl4-2 344 Pb+2 + 4 Cl- = PbCl4-2 log_k 1.38 delta_h 3.53 kcal #Pb(CO3)2-2 345 Pb+2 + 2 CO3-2 = Pb(CO3)2-2 log_k 10.64 #PbF+ 346 Pb+2 + F- = PbF+ log_k 1.25 #PbF2 347 Pb+2 + 2 F- = PbF2 log_k 2.56 #PbF3- 348 Pb+2 + 3 F- = PbF3- log_k 3.42 #PbF4-2 349 Pb+2 + 4 F- = PbF4-2 log_k 3.1 #PbOH+ 350 Pb+2 + H2O = PbOH+ + H+ log_k -7.71 #Pb(OH)2 351 Pb+2 + 2 H2O = Pb(OH)2 + 2 H+ log_k -17.12 #Pb(OH)3- 352 Pb+2 + 3 H2O = Pb(OH)3- + 3 H+ log_k -28.06 #Pb2OH+3 353 2 Pb+2 + H2O = Pb2OH+3 + H+ log_k -6.36 #PbNO3+ 354 Pb+2 + NO3- = PbNO3+ log_k 1.17 #PbSO4 355 Pb+2 + SO4-2 = PbSO4 log_k 2.75 #Pb(HS)2 356 Pb+2 + 2 HS- = Pb(HS)2 log_k 15.27 #Pb(HS)3- 357 Pb+2 + 3 HS- = Pb(HS)3- log_k 16.57 #Pb3(OH)4+2 358 3 Pb+2 + 4 H2O = Pb3(OH)4+2 + 4 H+ log_k -23.88 delta_h 26.5 kcal #FeF+ 359 Fe+2 + F- = FeF+ log_k 1 #AlHSO4+2 397 Al+3 + HSO4- = AlHSO4+2 log_k 0.46 #NO2 secondary master species 400 NO3- + 2 H+ + 2 e- = NO2- + H2O log_k 28.57 delta_h -43.76 kcal #NiBr+ 403 Ni+2 + Br- = NiBr+ log_k 0.5 #NiCl+ 404 Ni+2 + Cl- = NiCl+ log_k 0.4 #NiF+ 405 Ni+2 + F- = NiF+ log_k 1.3 #NiOH+ 406 Ni+2 + H2O = NiOH+ + H+ log_k -9.86 delta_h 12.42 kcal #Ni(OH)2 407 Ni+2 + 2 H2O = Ni(OH)2 + 2 H+ log_k -19 #Ni(OH)3- 408 Ni+2 + 3 H2O = Ni(OH)3- + 3 H+ log_k -30 #NiSO4 409 Ni+2 + SO4-2 = NiSO4 log_k 2.29 delta_h 1.52 kcal #AgBr 421 Ag+ + Br- = AgBr log_k 4.24 #AgBr2- 422 Ag+ + 2 Br- = AgBr2- log_k 7.28 #AgCl 423 Ag+ + Cl- = AgCl log_k 3.27 delta_h -2.68 kcal #AgCl2- 424 Ag+ + 2 Cl- = AgCl2- log_k 5.27 delta_h -3.93 kcal #AgCl3-2 425 Ag+ + 3 Cl- = AgCl3-2 log_k 5.29 #AgCl4-3 426 Ag+ + 4 Cl- = AgCl4-3 log_k 5.51 #AgF 427 Ag+ + F- = AgF log_k 0.36 delta_h -2.83 kcal #AgHS 428 Ag+ + HS- = AgHS log_k 14.05 #Ag(HS)2- 429 Ag+ + 2 HS- = Ag(HS)2- log_k 18.45 #AgI 430 Ag+ + I- = AgI log_k 6.6 #AgI2- 431 Ag+ + 2 I- = AgI2- log_k 10.68 #AgOH 432 Ag+ + H2O = AgOH + H+ log_k -12 #Ag(OH)2- 433 Ag+ + 2 H2O = Ag(OH)2- + 2 H+ log_k -24 #AgSO4- 434 Ag+ + SO4-2 = AgSO4- log_k 1.29 delta_h 1.49 kcal #AgNO3 435 Ag+ + NO3- = AgNO3 log_k -0.29 #Ag(NO2)2- 436 Ag+ + 2 NO2- = Ag(NO2)2- log_k 2.22 #ZnBr+ 447 Zn+2 + Br- = ZnBr+ log_k -0.58 #ZnBr2 448 Zn+2 + 2 Br- = ZnBr2 log_k -0.98 #ZnI+ 449 Zn+2 + I- = ZnI+ log_k -2.91 #ZnI2 450 Zn+2 + 2 I- = ZnI2 log_k -1.69 #CdBr+ 451 Cd+2 + Br- = CdBr+ log_k 2.17 delta_h -0.81 kcal #CdBr2 452 Cd+2 + 2 Br- = CdBr2 log_k 2.9 #CdI+ 453 Cd+2 + I- = CdI+ log_k 2.15 delta_h -2.37 kcal #CdI2 454 Cd+2 + 2 I- = CdI2 log_k 3.59 #PbBr+ 455 Pb+2 + Br- = PbBr+ log_k 1.77 delta_h 2.88 kcal #PbBr2 456 Pb+2 + 2 Br- = PbBr2 log_k 1.44 #PbI+ 457 Pb+2 + I- = PbI+ log_k 1.94 #PbI2 458 Pb+2 + 2 I- = PbI2 log_k 3.2 #PbCO3 468 Pb+2 + CO3-2 = PbCO3 log_k 7.24 #Pb(OH)4-2 469 Pb+2 + 4 H2O = Pb(OH)4-2 + 4 H+ log_k -39.7 #Pb(SO4)2-2 470 Pb+2 + 2 SO4-2 = Pb(SO4)2-2 log_k 3.47 #AgBr3-2 473 Ag+ + 3 Br- = AgBr3-2 log_k 8.71 #AgI3-2 474 Ag+ + 3 I- = AgI3-2 log_k 13.37 delta_h -27.03 kcal #AgI4-3 475 Ag+ + 4 I- = AgI4-3 log_k 14.08 #Fe(HS)2 476 Fe+2 + 2 HS- = Fe(HS)2 log_k 8.95 #Fe(HS)3- 477 Fe+2 + 3 HS- = Fe(HS)3- log_k 10.987 #H2AsO3- 478 H3AsO3 = H2AsO3- + H+ log_k -9.15 delta_h 27.54 kJ #HAsO3-2 479 H3AsO3 = HAsO3-2 + 2 H+ log_k -23.85 delta_h 59.41 kJ #AsO3-3 480 H3AsO3 = AsO3-3 + 3 H+ log_k -39.55 delta_h 84.73 kJ #H4AsO3+ 481 H3AsO3 + H+ = H4AsO3+ log_k -0.305 #H2AsO4- 482 H3AsO4 = H2AsO4- + H+ log_k -2.3 delta_h -7.066 kJ #HAsO4-2 483 H3AsO4 = HAsO4-2 + 2 H+ log_k -9.46 delta_h -3.846 kJ #AsO43- 484 H3AsO4 = AsO4-3 + 3 H+ log_k -21.11 delta_h 14.354 kJ #As3 secondary master species 487 H3AsO4 + H2 = H3AsO3 + H2O log_k 22.5 delta_h -117.480344 kJ #As3S4(HS)-2 631 3 H3AsO3 + 6 HS- + 5 H+ = As3S4(HS)2- + 9 H2O log_k 72.314 -gamma 5 0 #AsS(OH)(HS)- 637 H3AsO3 + 2 HS- + H+ = AsS(OH)(HS)- + 2 H2O log_k 18.038 -gamma 5 0 # # TURNING OFF CHECKING FOR EQUATION BALANCE FOR # POLYSULFIDES # #Cu(S4)2-3 485 # Default redox will be used for the electron # Cu+2 + 2HS- + e- = Cu(S4)2-3 + 2H+ # (lhs) +6S # log_k 6.109 # -no_check # -mass_balance CuS(-2)8 # -gamma 23.0 0.0 #CuS4S5-3 486 # Default redox will be used for the electron # Cu+2 + 2HS- + e- = CuS4S5-3 + 2H+ # (lhs) +7S # log_k 5.382 # -no_check # -mass_balance CuS(-2)9 # -gamma 25.0 0.0 #As3/As5 487 # H3AsO3 + H2O = H3AsO4 + 2H+ + 2e- # log_k -18.897 # delta_h 30.015 kcal #S2-2 502 HS- = S2-2 + H+ # (lhs) +S log_k -14.528 delta_h 11.4 kcal -no_check -mass_balance S(-2)2 -gamma 6.5 0 #S3-2 503 HS- = S3-2 + H+ # (lhs) +2S log_k -13.282 delta_h 10.4 kcal -no_check -mass_balance S(-2)3 -gamma 8 0 #S4-2 504 HS- = S4-2 + H+ # (lhs) +3S log_k -9.829 delta_h 9.7 kcal -no_check -mass_balance S(-2)4 -gamma 10 0 #S5-2 505 HS- = S5-2 + H+ # (lhs) +4S log_k -9.595 delta_h 9.3 kcal -no_check -mass_balance S(-2)5 -gamma 12 0 #S6-2 506 HS- = S6-2 + H+ # (lhs) +5S log_k -9.881 -no_check -mass_balance S(-2)6 -gamma 14 0 #Ag(S4)2-3 507 Ag+ + 2 HS- = Ag(S4)2-3 + 2 H+ # (lhs) +6S log_k 0.991 -no_check -mass_balance AgS(-2)8 -gamma 22 0 #Ag(S4)S5-3 508 Ag+ + 2 HS- = Ag(S4)S5-3 + 2 H+ # (lhs) +7S log_k 0.68 -no_check -mass_balance AgS(-2)9 -gamma 24 0 #AgHS(S4)-2 509 # (lhs) +3S Ag+ + 2 HS- = AgHS(S4)-2 + H+ log_k 10.43 -no_check -mass_balance AgHS(-2)5 -gamma 15 0 # # END OF POLYSULFIDES # #CuHCO3+ 510 Cu+2 + HCO3- = CuHCO3+ log_k 2.7 #ZnHCO3+ 511 Zn+2 + HCO3- = ZnHCO3+ log_k 2.1 #ZnCO3 512 Zn+2 + CO3-2 = ZnCO3 log_k 5.3 #Zn(CO3)2-2 513 Zn+2 + 2 CO3-2 = Zn(CO3)2-2 log_k 9.63 #CdHCO3 514 Cd+2 + HCO3- = CdHCO3+ log_k 1.5 #CdCO3 515 Cd+2 + CO3-2 = CdCO3 log_k 2.9 #Cd(SO4)2-2 516 Cd+2 + 2 SO4-2 = Cd(SO4)2-2 log_k 3.5 #PbHCO3+ 517 Pb+2 + HCO3- = PbHCO3+ log_k 2.9 #NiCl2 518 Ni+2 + 2 Cl- = NiCl2 log_k 0.96 #NiHCO3+ 519 Ni+2 + HCO3- = NiHCO3+ log_k 2.14 #NiCO3 520 Ni+2 + CO3-2 = NiCO3 log_k 6.87 #Ni(CO3)2-2 521 Ni+2 + 2 CO3-2 = Ni(CO3)2-2 log_k 10.11 #Ni(SO4)2-2 522 Ni+2 + 2 SO4-2 = Ni(SO4)2-2 log_k 1.02 #HFulvate 523 H+ + Fulvate-2 = HFulvate- log_k 4.27 #HHumate 524 H+ + Humate-2 = HHumate- log_k 4.27 #FeFulvate 525 Fe+3 + Fulvate-2 = FeFulvate+ log_k 9.4 #FeHumate 526 Fe+3 + Humate-2 = FeHumate+ log_k 9.4 #CuFulvate 527 Cu+2 + Fulvate-2 = CuFulvate log_k 6.2 #CuHumate 528 Cu+2 + Humate-2 = CuHumate log_k 6.2 #CdFulvate 529 Cd+2 + Fulvate-2 = CdFulvate log_k 3.5 #CdHumate 530 Cd+2 + Humate-2 = CdHumate log_k 3.5 #AgFulvate 531 Ag+ + Fulvate-2 = AgFulvate- log_k 2.4 #AgHumate 532 Ag+ + Humate-2 = AgHumate- log_k 2.4 #H2F2 537 2 H+ + 2 F- = H2F2 log_k 6.768 #peS/H2S 538 # S + 2H+ + 2e- = H2S # 4.882 -9.5 #NaF 540 Na+ + F- = NaF log_k -0.24 #FeCl+ 542 Fe+2 + Cl- = FeCl+ log_k 0.14 -gamma 5 0 #BaSO4 543 Ba+2 + SO4-2 = BaSO4 log_k 2.7 #HSe- secondary master species 549 SeO3-2 + 7 H+ + 6 e- = HSe- + 3 H2O log_k 42.514 #H2Se 544 HSe- + H+ = H2Se log_k 3.8 delta_h -5.3 kcal #SeO3-2 secondary master species 548 SeO4-2 + 2 H+ + 2 e- = SeO3-2 + H2O log_k 30.256 #H2SeO3 545 SeO3-2 + 2 H+ = H2SeO3 log_k 11.25 #HSeO3- 546 SeO3-2 + H+ = HSeO3- log_k 8.5 #HSeO4- 547 SeO4-2 + H+ = HSeO4- log_k 1.66 delta_h 4.91 kcal #Se4/Se6 548 # SeO3-2 + H2O = SeO4-2 + 2H+ + 2e- # -30.256 0.0 #Se4/Se-2 549 # SeO3-2 + 7H+ + 6e- = HSe- + 3H2O # 42.514 0.0 #As3/As 557 # H3AsO3 + 3H+ + 3e- = As + 3H2O # 12.170 0.0 #FeHCO3+ 558 Fe+2 + HCO3- = FeHCO3+ log_k 2 #FeCO3 559 Fe+2 + CO3-2 = FeCO3 log_k 4.38 #MnCO3 560 Mn+2 + CO3-2 = MnCO3 log_k 4.9 #BaHCO3+ 561 Ba+2 + HCO3- = BaHCO3+ log_k 0.982 delta_h 5.56 kcal -analytical -3.0938 0.013669 0 0 0 #BaCO3 562 Ba+2 + CO3-2 = BaCO3 log_k 2.71 delta_h 3.55 kcal -analytical 0.113 0.008721 0 0 0 #SrSO4 563 Sr+2 + SO4-2 = SrSO4 log_k 2.29 delta_h 2.08 kcal #U+4 secondary master species 565 UO2+2 + 4 H+ + 2 e- = U+4 + 2 H2O log_k 9.04 delta_h -34.43 kcal #U+3 secondary master species 566 U+4 + e- = U+3 log_k -8.796 delta_h 24.4 kcal #UOH+3 567 U+4 + H2O = UOH+3 + H+ log_k -0.54 delta_h 11.21 kcal #U(OH)2+2 568 U+4 + 2 H2O = U(OH)2+2 + 2 H+ log_k -2.27 delta_h 17.73 kcal #U(OH)3+ 569 U+4 + 3 H2O = U(OH)3+ + 3 H+ log_k -4.935 delta_h 22.645 kcal #U(OH)4 570 U+4 + 4 H2O = U(OH)4 + 4 H+ log_k -8.498 delta_h 24.76 kcal #U6(OH)15+9 572 6 U+4 + 15 H2O = U6(OH)15+9 + 15 H+ log_k -17.2 #UF+3 578 U+4 + F- = UF+3 log_k 9.3 delta_h -1.3 kcal #UF2+2 579 U+4 + 2 F- = UF2+2 log_k 16.22 delta_h -0.8 kcal #UF3+ 580 U+4 + 3 F- = UF3+ log_k 21.6 delta_h 0.1 kcal #UF4 581 U+4 + 4 F- = UF4 log_k 25.5 delta_h -0.87 kcal #UF5- 582 U+4 + 5 F- = UF5- log_k 27.01 delta_h 4.85 kcal #UF6-2 583 U+4 + 6 F- = UF6-2 log_k 29.1 delta_h 3.3 kcal #UCl+3 586 U+4 + Cl- = UCl+3 log_k 1.72 delta_h -4.54 kcal #USO4+2 587 U+4 + SO4-2 = USO4+2 log_k 6.58 delta_h 1.9 kcal #U(SO4)2 588 U+4 + 2 SO4-2 = U(SO4)2 log_k 10.5 delta_h 7.8 kcal #U(CO3)4-4 589 U+4 + 4 CO3-2 = U(CO3)4-4 log_k 32.9 #U(CO3)5-6 590 U+4 + 5 CO3-2 = U(CO3)5-6 log_k 34 delta_h 20 kcal #UO2+ secondary master species 595 UO2+2 + e- = UO2+ log_k 1.49 delta_h -3.3 kcal #UO2OH+ 596 UO2+2 + H2O = UO2OH+ + H+ log_k -5.2 delta_h 11.015 kcal #(UO2)2(OH)2+2 597 2 UO2+2 + 2 H2O = (UO2)2(OH)2+2 + 2 H+ log_k -5.62 delta_h 10.23 kcal #(UO2)3(OH)5+ 598 3 UO2+2 + 5 H2O = (UO2)3(OH)5+ + 5 H+ log_k -15.55 delta_h 25.075 kcal #UO2CO3 603 UO2+2 + CO3-2 = UO2CO3 log_k 9.63 delta_h 1.2 kcal #UO2(CO3)2-2 604 UO2+2 + 2 CO3-2 = UO2(CO3)2-2 log_k 17 delta_h 4.42 kcal #UO2(CO3)3-4 605 UO2+2 + 3 CO3-2 = UO2(CO3)3-4 log_k 21.63 delta_h -9.13 kcal #UO2F+ 607 UO2+2 + F- = UO2F+ log_k 5.09 delta_h 0.41 kcal #UO2F2 608 UO2+2 + 2 F- = UO2F2 log_k 8.62 delta_h 0.5 kcal #UO2F3- 609 UO2+2 + 3 F- = UO2F3- log_k 10.9 delta_h 0.56 kcal #UO2F4-2 610 UO2+2 + 4 F- = UO2F4-2 log_k 11.7 delta_h 0.07 kcal #UO2Cl+ 611 UO2+2 + Cl- = UO2Cl+ log_k 0.17 delta_h 1.9 kcal #UO2SO4 612 UO2+2 + SO4-2 = UO2SO4 log_k 3.15 delta_h 4.7 kcal #UO2(SO4)2-2 613 UO2+2 + 2 SO4-2 = UO2(SO4)2-2 log_k 4.14 delta_h 8.4 kcal #UO2HPO4 614 UO2+2 + PO4-3 + H+ = UO2HPO4 log_k 20.21 delta_h -2.1 kcal #UO2(HPO4)2-2 615 UO2+2 + 2 PO4-3 + 2 H+ = UO2(HPO4)2-2 log_k 43.441 delta_h -11.8 kcal #UO2H2PO4+ 616 UO2+2 + PO4-3 + 2 H+ = UO2H2PO4+ log_k 22.87 delta_h -3.7 kcal #UO2H2PO4)2 617 UO2+2 + 2 PO4-3 + 4 H+ = UO2(H2PO4)2 log_k 44.38 delta_h -16.5 kcal #UO2H2PO4)3- 618 UO2+2 + 3 PO4-3 + 6 H+ = UO2(H2PO4)3- log_k 66.245 delta_h -28.6 kcal #UBr+3 633 U+4 + Br- = UBr+3 log_k 1.5 #UI+3 634 U+4 + I- = UI+3 log_k 1.3 #UNO3+3 635 U+4 + NO3- = UNO3+3 log_k 1.47 #U(NO3)2+2 636 U+4 + 2 NO3- = U(NO3)2+2 log_k 2.3 #UO2(OH)3- 638 UO2+2 + 3 H2O = UO2(OH)3- + 3 H+ log_k -19.2 #UO2(OH)4-2 639 UO2+2 + 4 H2O = UO2(OH)4-2 + 4 H+ log_k -33 #(UO2)2OH+3 640 2 UO2+2 + H2O = (UO2)2OH+3 + H+ log_k -2.7 #(UO2)3(OH)4+2 641 3 UO2+2 + 4 H2O = (UO2)3(OH)4+2 + 4 H+ log_k -11.9 #(UO2)3(OH)7- 642 3 UO2+2 + 7 H2O = (UO2)3(OH)7- + 7 H+ log_k -31 #(UO2)4(OH)7+ 643 4 UO2+2 + 7 H2O = (UO2)4(OH)7+ + 7 H+ log_k -21.9 #UO2Cl2 644 UO2+2 + 2 Cl- = UO2Cl2 log_k -1.1 delta_h 3.6 kcal #UO2Br+ 645 UO2+2 + Br- = UO2Br+ log_k 0.22 #UO2NO3+ 646 UO2+2 + NO3- = UO2NO3+ log_k 0.3 #UO2H3PO4+2 647 UO2+2 + PO4-3 + 3 H+ = UO2H3PO4+2 log_k 22.813 #(UO2)3(CO3)6-6 648 3 UO2+2 + 6 CO3-2 = (UO2)3(CO3)6-6 log_k 54 #UO2PO4- 649 UO2+2 + PO4-3 = UO2PO4- log_k 13.69 #UO2(CO3)3-5 650 # UO2+2 + 3CO3-2 + e- = UO2(CO3)3-5 # log_k 8.920 UO2+ + 3 CO3-2 = UO2(CO3)3-5 log_k 7.43 delta_h 3.33 kcal PHASES H2O(g) H2O = H2O log_k 1.51 delta_h -44.03 kJ # Stumm and Morgan, from NBS and Robie, Hemmingway, and Fischer (1978) Siderite(d)(3) 9 FeCO3 = Fe+2 + CO3-2 log_k -10.45 Magnesite 10 MgCO3 = Mg+2 + CO3-2 log_k -8.029 delta_h -6.169 kcal Dolomite(d) 11 CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 log_k -16.54 delta_h -11.09 kcal Calcite 12 CaCO3 = Ca+2 + CO3-2 log_k -8.48 delta_h -2.297 kcal -analytical -171.9065 -0.077993 2839.319 71.595 0 Anhydrite 17 CaSO4 = Ca+2 + SO4-2 log_k -4.36 delta_h -1.71 kcal -analytical 197.52 0 -8669.8 -69.835 0 Gypsum 18 CaSO4:2H2O = Ca+2 + SO4-2 + 2 H2O log_k -4.58 delta_h -0.109 kcal -analytical 68.2401 0 -3221.51 -25.0627 0 Brucite 19 Mg(OH)2 + 2 H+ = Mg+2 + 2 H2O log_k 16.84 delta_h -27.1 kcal Chrysotile 20 Mg3Si2O5(OH)4 + 6 H+ = 3 Mg+2 + 2 H4SiO4 + H2O log_k 32.2 delta_h -46.8 kcal -analytical 13.248 0 10217.1 -6.1894 0 Aragonite 21 CaCO3 = Ca+2 + CO3-2 log_k -8.336 delta_h -2.589 kcal -analytical -171.9773 -0.077993 2903.293 71.595 0 Forsterite 27 Mg2SiO4 + 4 H+ = 2 Mg+2 + H4SiO4 log_k 28.306 delta_h -48.578 kcal Diopside 28 CaMgSi2O6 + 4 H+ + 2 H2O = Ca+2 + Mg+2 + 2 H4SiO4 log_k 19.894 delta_h -32.348 kcal Clinoenstatite 29 MgSiO3 + 2 H+ + H2O = Mg+2 + H4SiO4 log_k 11.342 delta_h -20.049 kcal Tremolite 31 Ca2Mg5Si8O22(OH)2 + 14 H+ + 8 H2O = 2 Ca+2 + 5 Mg+2 + 8 H4SiO4 log_k 56.574 delta_h -96.853 kcal Sepiolite 36 Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 log_k 15.76 delta_h -10.7 kcal Talc 37 Mg3Si4O10(OH)2 + 4 H2O + 6 H+ = 3 Mg+2 + 4 H4SiO4 log_k 21.399 delta_h -46.352 kcal Hydromagnesite 38 Mg5(CO3)4(OH)2:4H2O + 2 H+ = 5 Mg+2 + 4 CO3-2 + 6 H2O log_k -8.762 delta_h -52.244 kcal Adularia 39 KAlSi3O8 + 8 H2O = K+ + Al(OH)4- + 3 H4SiO4 log_k -20.573 delta_h 30.82 kcal Albite 40 NaAlSi3O8 + 8 H2O = Na+ + Al(OH)4- + 3 H4SiO4 log_k -18.002 delta_h 25.896 kcal Anorthite 41 CaAl2Si2O8 + 8 H2O = Ca+2 + 2 Al(OH)4- + 2 H4SiO4 log_k -19.714 delta_h 11.58 kcal Analcime 42 NaAlSi2O6:H2O + 5 H2O = Na+ + Al(OH)4- + 2 H4SiO4 log_k -12.701 delta_h 18.206 kcal Kmica 43 KAl3Si3O10(OH)2 + 10 H+ = K+ + 3 Al+3 + 3 H4SiO4 log_k 12.703 delta_h -59.376 kcal Phlogopite 44 KMg3AlSi3O10(OH)2 + 10 H+ = K+ + 3 Mg+2 + Al+3 + 3 H4SiO4 log_k 43.3 delta_h -42.3 kcal Illite 45 K0.6Mg0.25Al2.3Si3.5O10(OH)2 + 11.2 H2O = 0.6 K+ + 0.25 Mg+2 + 2.3 Al(OH)4- + 3.5 H4SiO4 + 1.2 H+ log_k -40.267 delta_h 54.684 kcal Kaolinite 46 Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O log_k 7.435 delta_h -35.3 kcal Halloysite 47 Al2Si2O5(OH)4 + 6 H+ = 2 Al+3 + 2 H4SiO4 + H2O log_k 12.498 delta_h -39.92 kcal Beidellite 48 (NaKMg0.5)0.11Al2.33Si3.67O10(OH)2 + 12 H2O = 0.11 Na+ + 0.11 K+ + 0.055 Mg+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ log_k -45.272 delta_h 60.355 kcal Chlorite14A 49 Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O log_k 68.38 delta_h -151.494 kcal Alunite 50 KAl3(SO4)2(OH)6 + 6 H+ = K+ + 3 Al+3 + 2 SO4-2 + 6 H2O log_k -1.4 delta_h -50.25 kcal Gibbsite 51 Al(OH)3 + 3 H+ = Al+3 + 3 H2O log_k 8.11 delta_h -22.8 kcal Boehmite 52 AlOOH + 3 H+ = Al+3 + 2 H2O log_k 8.584 delta_h -28.181 kcal Pyrophyllite 53 Al2Si4O10(OH)2 + 12 H2O = 2 Al(OH)4- + 4 H4SiO4 + 2 H+ log_k -48.314 Phillipsite 54 Na0.5K0.5AlSi3O8:H2O + 7 H2O = 0.5 Na+ + 0.5 K+ + Al(OH)4- + 3 H4SiO4 log_k -19.874 Nahcolite 58 NaHCO3 = Na+ + HCO3- log_k -0.548 delta_h 3.72 kcal Trona 59 NaHCO3:Na2CO3:2H2O = 2 H2O + 3 Na+ + CO3-2 + HCO3- log_k -0.795 delta_h -18 kcal Natron 60 Na2CO3:10H2O = 2 Na+ + CO3-2 + 10 H2O log_k -1.311 delta_h 15.745 kcal Thermonatrite 61 Na2CO3:H2O = 2 Na+ + CO3-2 + H2O log_k 0.125 delta_h -2.802 kcal Fluorite 62 CaF2 = Ca+2 + 2 F- log_k -10.6 delta_h 4.69 kcal -analytical 66.348 0 -4298.2 -25.271 0 Montmorillonite-Ca 63 Ca0.165Al2.33Si3.67O10(OH)2 + 12 H2O = 0.165 Ca+2 + 2.33 Al(OH)4- + 3.67 H4SiO4 + 2 H+ log_k -45.027 delta_h 58.373 kcal Halite 64 NaCl = Na+ + Cl- log_k 1.582 delta_h 0.918 kcal Thenardite 65 Na2SO4 = 2 Na+ + SO4-2 log_k -0.179 delta_h -0.572 kcal Mirabilite 66 Na2SO4:10H2O = 2 Na+ + SO4-2 + 10 H2O log_k -1.114 delta_h 18.987 kcal Mackinawite 67 FeS + H+ = Fe+2 + HS- log_k -4.648 Siderite 94 FeCO3 = Fe+2 + CO3-2 log_k -10.89 delta_h -2.48 kcal Hydroxyapatite 95 Ca5(PO4)3OH + 4 H+ = 5 Ca+2 + 3 HPO4-2 + H2O log_k -3.421 delta_h -36.155 kcal Fluorapatite 96 Ca5(PO4)3F + 3 H+ = 5 Ca+2 + 3 HPO4-2 + F- log_k -17.6 delta_h -20.07 kcal Chalcedony 97 SiO2 + 2 H2O = H4SiO4 log_k -3.55 delta_h 4.72 kcal -analytical -0.09 0 -1032 0 0 Magadiite 98 NaSi7O13(OH)3:3H2O + H+ + 9 H2O = Na+ + 7 H4SiO4 log_k -14.3 Cristobalite 99 SiO2 + 2 H2O = H4SiO4 log_k -3.587 delta_h 5.5 kcal Silicagel 100 SiO2 + 2 H2O = H4SiO4 log_k -3.018 delta_h 4.44 kcal Quartz 101 SiO2 + 2 H2O = H4SiO4 log_k -3.98 delta_h 5.99 kcal -analytical 0.41 0 -1309 0 0 Vivianite 106 Fe3(PO4)2:8H2O = 3 Fe+2 + 2 PO4-3 + 8 H2O log_k -36 Magnetite 107 Fe3O4 + 8 H+ = 2 Fe+3 + Fe+2 + 4 H2O log_k 3.737 delta_h -50.46 kcal Hematite 108 Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O log_k -4.008 delta_h -30.845 kcal Maghemite 109 Fe2O3 + 6 H+ = 2 Fe+3 + 3 H2O log_k 6.386 Goethite 110 FeOOH + 3 H+ = Fe+3 + 2 H2O log_k -1 delta_h -14.48 kcal Greenalite 111 Fe3Si2O5(OH)4 + 6 H+ = 3 Fe+2 + 2 H4SiO4 + H2O log_k 20.81 Fe(OH)3(a) 112 Fe(OH)3 + 3 H+ = Fe+3 + 3 H2O log_k 4.891 Annite 113 KFe3AlSi3O10(OH)2 + 10 H2O = K+ + 3 Fe+2 + Al(OH)4- + 3 H4SiO4 + 6 OH- log_k -85.645 delta_h 62.48 kcal Pyrite 114 FeS2 + 2 H+ + 2 e- = Fe+2 + 2 HS- log_k -18.479 delta_h 11.3 kcal Montmorillonite-BelleFourche 115 (HNaK)0.09Mg0.29Fe0.24Al1.57Si3.93O10(OH)2 + 10 H2O = 0.09 H+ + 0.09 Na+ + 0.09 K+ + 0.29 Mg+2 + 0.24 Fe+3 + 1.57 Al(OH)4- + 3.93 H4SiO4 log_k -34.913 Montmorillonite-Aberdeen 116 (HNaK)0.14Mg0.45Fe0.33Al1.47Si3.82O10(OH)2 + 9.16 H2O + 0.84 H+ = 0.14 H+ + 0.14 Na+ + 0.14 K+ + 0.45 Mg+2 + 0.33 Fe+3 + 1.47 Al(OH)4- + 3.82 H4SiO4 log_k -29.688 Huntite 117 CaMg3(CO3)4 = 3 Mg+2 + Ca+2 + 4 CO3-2 log_k -29.968 delta_h -25.76 kcal Greigite 118 Fe3S4 + 4 H+ = 2 Fe+3 + Fe+2 + 4 HS- log_k -45.035 FeS(ppt) 119 FeS + H+ = Fe+2 + HS- log_k -3.915 Chlorite7A 125 Mg5Al2Si3O10(OH)8 + 16 H+ = 5 Mg+2 + 2 Al+3 + 3 H4SiO4 + 6 H2O log_k 71.752 delta_h -155.261 kcal Laumontite 128 CaAl2Si4O12:4H2O + 8 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 log_k -30.96 delta_h 39.61 kcal Jarosite(ss) 133 (K0.77Na0.03H0.2)Fe3(SO4)2(OH)6 + 5.8 H+ = 0.77 K+ + 0.03 Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O log_k -9.83 # WATEQ4F, Alpers and others, 1989 Mn2(SO4)3 134 Mn2(SO4)3 = 2 Mn+3 + 3 SO4-2 log_k -5.711 delta_h -39.06 kcal Al(OH)3(a) 140 Al(OH)3 + 3 H+ = Al+3 + 3 H2O log_k 10.8 delta_h -26.5 kcal Prehnite 141 Ca2Al2Si3O10(OH)2 + 8 H2O + 2 H+ = 2 Ca+2 + 2 Al(OH)4- + 3 H4SiO4 log_k -11.695 delta_h 10.39 kcal Strontianite 142 SrCO3 = Sr+2 + CO3-2 log_k -9.271 delta_h -0.4 kcal -analytical 155.0305 0 -7239.594 -56.58638 0 Celestite 143 SrSO4 = Sr+2 + SO4-2 log_k -6.63 delta_h -1.037 kcal -analytical -14805.9622 -2.4660924 756968.533 5436.3588 -40553604 Barite 144 BaSO4 = Ba+2 + SO4-2 log_k -9.97 delta_h 6.35 kcal -analytical 136.035 0 -7680.41 -48.595 0 Witherite 145 BaCO3 = Ba+2 + CO3-2 log_k -8.562 delta_h 0.703 kcal -analytical 607.642 0.121098 -20011.25 -236.4948 0 Strengite 146 FePO4:2H2O = Fe+3 + PO4-3 + 2 H2O log_k -26.4 delta_h -2.03 kcal Leonhardite 147 Ca2Al4Si8O24:7H2O + 17 H2O = 2 Ca+2 + 4 Al(OH)4- + 8 H4SiO4 log_k -69.756 delta_h 90.07 kcal Nesquehonite 149 MgCO3:3H2O = Mg+2 + CO3-2 + 3 H2O log_k -5.621 delta_h -5.789 kcal Artinite 150 MgCO3:Mg(OH)2:3H2O + 2 H+ = 2 Mg+2 + CO3-2 + 5 H2O log_k 9.6 delta_h -28.742 kcal Sepiolite(d) 153 Mg2Si3O7.5OH:3H2O + 0.5 H2O + 4 H+ = 2 Mg+2 + 3 H4SiO4 log_k 18.66 Diaspore 154 AlOOH + 3 H+ = Al+3 + 2 H2O log_k 6.879 delta_h -24.681 kcal Wairakite 155 CaAl2Si4O12:2H2O + 10 H2O = Ca+2 + 2 Al(OH)4- + 4 H4SiO4 log_k -26.708 delta_h 26.14 kcal Fe(OH)2.7Cl.3 181 Fe(OH)2.7Cl0.3 + 2.7 H+ = Fe+3 + 2.7 H2O + 0.3 Cl- log_k -3.04 MnSO4 182 MnSO4 = Mn+2 + SO4-2 log_k 2.669 delta_h -15.48 kcal Pyrolusite 183 MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O log_k 41.38 delta_h -65.11 kcal Birnessite 184 MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O log_k 43.601 Nsutite 185 MnO2 + 4 H+ + 2 e- = Mn+2 + 2 H2O log_k 42.564 Bixbyite 186 Mn2O3 + 6 H+ = 2 Mn+3 + 3 H2O log_k -0.611 delta_h -15.245 kcal Hausmannite 187 Mn3O4 + 8 H+ + 2 e- = 3 Mn+2 + 4 H2O log_k 61.03 delta_h -100.64 kcal Pyrochroite 188 Mn(OH)2 + 2 H+ = Mn+2 + 2 H2O log_k 15.2 Manganite 189 MnOOH + 3 H+ + e- = Mn+2 + 2 H2O log_k 25.34 Rhodochrosite(d) 190 MnCO3 = Mn+2 + CO3-2 log_k -10.39 MnCl2:4H2O 191 MnCl2:4H2O = Mn+2 + 2 Cl- + 4 H2O log_k 2.71 delta_h 17.38 kcal MnS(Green) 192 MnS + H+ = Mn+2 + HS- log_k 3.8 delta_h -5.79 kcal Mn3(PO4)2 193 Mn3(PO4)2 = 3 Mn+2 + 2 PO4-3 log_k -23.827 delta_h 2.12 kcal MnHPO4 194 MnHPO4 = Mn+2 + HPO4-2 log_k -12.947 Jarosite-Na 204 NaFe3(SO4)2(OH)6 + 6 H+ = Na+ + 3 Fe+3 + 2 SO4-2 + 6 H2O log_k -5.28 delta_h -36.18 kcal Jarosite-K 205 KFe3(SO4)2(OH)6 + 6 H+ = K+ + 3 Fe+3 + 2 SO4-2 + 6 H2O log_k -9.21 delta_h -31.28 kcal CuMetal 223 Cu = Cu+ + e- log_k -8.76 delta_h 17.13 kcal Nantokite 224 CuCl = Cu+ + Cl- log_k -6.76 delta_h 9.98 kcal CuF 225 CuF = Cu+ + F- log_k 7.08 delta_h -12.37 kcal Cuprite 226 Cu2O + 2 H+ = 2 Cu+ + H2O log_k -1.55 delta_h 6.245 kcal Chalcocite 227 Cu2S + H+ = 2 Cu+ + HS- log_k -34.619 delta_h 49.35 kcal Cu2SO4 228 Cu2SO4 = 2 Cu+ + SO4-2 log_k -1.95 delta_h -4.56 kcal CuprousFerrite 229 CuFeO2 + 4 H+ = Cu+ + Fe+3 + 2 H2O log_k -8.92 delta_h -3.8 kcal Melanothallite 230 CuCl2 = Cu+2 + 2 Cl- log_k 3.73 delta_h -12.32 kcal CuCO3 231 CuCO3 = Cu+2 + CO3-2 log_k -9.63 CuF2 232 CuF2 = Cu+2 + 2 F- log_k -0.62 delta_h -13.32 kcal CuF2:2H2O 233 CuF2:2H2O = Cu+2 + 2 F- + 2 H2O log_k -4.55 delta_h -3.65 kcal Cu(OH)2 234 Cu(OH)2 + 2 H+ = Cu+2 + 2 H2O log_k 8.64 delta_h -15.25 kcal Malachite 235 Cu2(OH)2CO3 + 3 H+ = 2 Cu+2 + 2 H2O + HCO3- log_k 5.15 delta_h -19.76 kcal Azurite 236 Cu3(OH)2(CO3)2 + 4 H+ = 3 Cu+2 + 2 H2O + 2 HCO3- log_k 3.75 delta_h -30.87 kcal Atacamite 237 Cu2(OH)3Cl + 3 H+ = 2 Cu+2 + 3 H2O + Cl- log_k 7.34 delta_h -18.69 kcal Cu2(OH)3NO3 238 Cu2(OH)3NO3 + 3 H+ = 2 Cu+2 + 3 H2O + NO3- log_k 9.24 delta_h -17.35 kcal Antlerite 239 Cu3(OH)4SO4 + 4 H+ = 3 Cu+2 + 4 H2O + SO4-2 log_k 8.29 Brochantite 240 Cu4(OH)6SO4 + 6 H+ = 4 Cu+2 + 6 H2O + SO4-2 log_k 15.34 Langite 241 Cu4(OH)6SO4:H2O + 6 H+ = 4 Cu+2 + 7 H2O + SO4-2 log_k 16.79 delta_h -39.61 kcal Tenorite 242 CuO + 2 H+ = Cu+2 + H2O log_k 7.62 delta_h -15.24 kcal CuOCuSO4 243 CuO:CuSO4 + 2 H+ = 2 Cu+2 + H2O + SO4-2 log_k 11.53 delta_h -35.575 kcal Cu3(PO4)2 244 Cu3(PO4)2 = 3 Cu+2 + 2 PO4-3 log_k -36.85 Cu3(PO4)2:3H2O 245 Cu3(PO4)2:3H2O = 3 Cu+2 + 2 PO4-3 + 3 H2O log_k -35.12 Covellite 246 CuS + H+ = Cu+2 + HS- log_k -22.27 delta_h 24.01 kcal CuSO4 247 CuSO4 = Cu+2 + SO4-2 log_k 3.01 delta_h -18.14 kcal Chalcanthite 248 CuSO4:5H2O = Cu+2 + SO4-2 + 5 H2O log_k -2.64 delta_h 1.44 kcal CupricFerrite 249 CuFe2O4 + 8 H+ = Cu+2 + 2 Fe+3 + 4 H2O log_k 5.88 delta_h -38.69 kcal Chalcopyrite 250 CuFeS2 + 2 H+ = Cu+2 + Fe+2 + 2 HS- log_k -35.27 delta_h 35.48 kcal ZnMetal 265 Zn = Zn+2 + 2 e- log_k 25.757 delta_h -36.78 kcal Zn(BO2)2 266 Zn(BO2)2 + 2 H2O + 2 H+ = Zn+2 + 2 H3BO3 log_k 8.29 ZnCl2 267 ZnCl2 = Zn+2 + 2 Cl- log_k 7.03 delta_h -17.48 kcal Smithsonite 268 ZnCO3 = Zn+2 + CO3-2 log_k -10 delta_h -4.36 kcal ZnCO3:H2O 269 ZnCO3:H2O = Zn+2 + CO3-2 + H2O log_k -10.26 ZnF2 270 ZnF2 = Zn+2 + 2 F- log_k -1.52 delta_h -13.08 kcal Zn(OH)2-a 271 Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 12.45 Zn(OH)2-c 272 Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 12.2 Zn(OH)2-b 273 Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 11.75 Zn(OH)2-g 274 Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 11.71 Zn(OH)2-e 275 Zn(OH)2 + 2 H+ = Zn+2 + 2 H2O log_k 11.5 Zn2(OH)3Cl 276 Zn2(OH)3Cl + 3 H+ = 2 Zn+2 + 3 H2O + Cl- log_k 15.2 Zn5(OH)8Cl2 277 Zn5(OH)8Cl2 + 8 H+ = 5 Zn+2 + 8 H2O + 2 Cl- log_k 38.5 Zn2(OH)2SO4 278 Zn2(OH)2SO4 + 2 H+ = 2 Zn+2 + 2 H2O + SO4-2 log_k 7.5 Zn4(OH)6SO4 279 Zn4(OH)6SO4 + 6 H+ = 4 Zn+2 + 6 H2O + SO4-2 log_k 28.4 Zn(NO3)2:6H2O 280 Zn(NO3)2:6H2O = Zn+2 + 2 NO3- + 6 H2O log_k 3.44 delta_h 5.51 kcal ZnO(a) 281 ZnO + 2 H+ = Zn+2 + H2O log_k 11.31 Zincite(c) 282 ZnO + 2 H+ = Zn+2 + H2O log_k 11.14 delta_h -21.86 kcal Zn3O(SO4)2 283 ZnO:2ZnSO4 + 2 H+ = 3 Zn+2 + 2 SO4-2 + H2O log_k 19.02 delta_h -62 kcal Zn3(PO4)2:4w 284 Zn3(PO4)2:4H2O = 3 Zn+2 + 2 PO4-3 + 4 H2O log_k -32.04 ZnS(a) 285 ZnS + H+ = Zn+2 + HS- log_k -9.052 delta_h 3.67 kcal Sphalerite 286 ZnS + H+ = Zn+2 + HS- log_k -11.618 delta_h 8.25 kcal Wurtzite 287 ZnS + H+ = Zn+2 + HS- log_k -9.682 delta_h 5.06 kcal ZnSiO3 288 ZnSiO3 + 2 H+ + H2O = Zn+2 + H4SiO4 log_k 2.93 delta_h -18.27 kcal Willemite 289 Zn2SiO4 + 4 H+ = 2 Zn+2 + H4SiO4 log_k 15.33 delta_h -33.37 kcal Zincosite 290 ZnSO4 = Zn+2 + SO4-2 log_k 3.01 delta_h -19.2 kcal ZnSO4:H2O 291 ZnSO4:H2O = Zn+2 + SO4-2 + H2O log_k -0.57 delta_h -10.64 kcal Bianchite 292 ZnSO4:6H2O = Zn+2 + SO4-2 + 6 H2O log_k -1.765 delta_h -0.16 kcal Goslarite 293 ZnSO4:7H2O = Zn+2 + SO4-2 + 7 H2O log_k -1.96 delta_h 3.3 kcal CdMetal 312 Cd = Cd+2 + 2 e- log_k 13.49 delta_h -18 kcal Cd(gamma) 313 Cd = Cd+2 + 2 e- log_k 13.59 delta_h -18.14 kcal Cd(BO2)2 314 Cd(BO2)2 + 2 H2O + 2 H+ = Cd+2 + 2 H3BO3 log_k 9.84 Otavite 315 CdCO3 = Cd+2 + CO3-2 log_k -12.1 delta_h -0.019 kcal CdCl2 316 CdCl2 = Cd+2 + 2 Cl- log_k -0.68 delta_h -4.47 kcal CdCl2:H2O 317 CdCl2:H2O = Cd+2 + 2 Cl- + H2O log_k -1.71 delta_h -1.82 kcal CdCl2:2.5H2O 318 CdCl2:2.5H2O = Cd+2 + 2 Cl- + 2.5 H2O log_k -1.94 delta_h 1.71 kcal CdF2 319 CdF2 = Cd+2 + 2 F- log_k -2.98 delta_h -9.72 kcal Cd(OH)2(a) 320 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O log_k 13.73 delta_h -20.77 kcal Cd(OH)2 321 Cd(OH)2 + 2 H+ = Cd+2 + 2 H2O log_k 13.65 CdOHCl 322 CdOHCl + H+ = Cd+2 + H2O + Cl- log_k 3.52 delta_h -7.407 kcal Cd3(OH)4SO4 323 Cd3(OH)4SO4 + 4 H+ = 3 Cd+2 + 4 H2O + SO4-2 log_k 22.56 Cd3(OH)2(SO4)2 324 Cd3(OH)2(SO4)2 + 2 H+ = 3 Cd+2 + 2 H2O + 2 SO4-2 log_k 6.71 Cd4(OH)6SO4 325 Cd4(OH)6SO4 + 6 H+ = 4 Cd+2 + 6 H2O + SO4-2 log_k 28.4 Monteponite 326 CdO + 2 H+ = Cd+2 + H2O log_k 13.77 delta_h -24.76 kcal Cd3(PO4)2 327 Cd3(PO4)2 = 3 Cd+2 + 2 PO4-3 log_k -32.6 CdSiO3 328 CdSiO3 + H2O + 2 H+ = 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 CdSO4:H2O 330 CdSO4:H2O = Cd+2 + SO4-2 + H2O log_k -1.657 delta_h -7.52 kcal CdSO4:2.7H2O 331 CdSO4:2.67H2O = Cd+2 + SO4-2 + 2.67 H2O log_k -1.873 delta_h -4.3 kcal Greenockite 332 CdS + H+ = Cd+2 + HS- log_k -15.93 delta_h 16.36 kcal JarositeH 337 (H3O)Fe3(SO4)2(OH)6 + 5 H+ = 3 Fe+3 + 2 SO4-2 + 7 H2O log_k -5.39 delta_h -55.15 kcal AlumK 338 KAl(SO4)2:12H2O = K+ + Al+3 + 2 SO4-2 + 12 H2O log_k -5.17 delta_h 7.22 kcal Melanterite 339 FeSO4:7H2O = Fe+2 + SO4-2 + 7 H2O log_k -2.209 delta_h 4.91 kcal -analytical 1.447 -0.004153 0 0 -214949 Epsomite 340 MgSO4:7H2O = Mg+2 + SO4-2 + 7 H2O log_k -2.14 delta_h 2.82 kcal PbMetal 360 Pb = Pb+2 + 2 e- log_k 4.27 delta_h 0.4 kcal Pb(BO2)2 361 Pb(BO2)2 + 2 H2O + 2 H+ = Pb+2 + 2 H3BO3 log_k 7.61 delta_h -5.8 kcal Cotunnite 362 PbCl2 = Pb+2 + 2 Cl- log_k -4.77 delta_h 5.6 kcal Matlockite 363 PbClF = Pb+2 + Cl- + F- log_k -9.43 delta_h 7.95 kcal Phosgenite 364 PbCl2:PbCO3 = 2 Pb+2 + 2 Cl- + CO3-2 log_k -19.81 Cerussite 365 PbCO3 = Pb+2 + CO3-2 log_k -13.13 delta_h 4.86 kcal PbF2 366 PbF2 = Pb+2 + 2 F- log_k -7.44 delta_h -0.7 kcal Massicot 367 PbO + 2 H+ = Pb+2 + H2O log_k 12.91 delta_h -16.78 kcal Litharge 368 PbO + 2 H+ = Pb+2 + H2O log_k 12.72 delta_h -16.38 kcal PbO:0.3H2O 369 PbO:0.33H2O + 2 H+ = Pb+2 + 1.33 H2O log_k 12.98 Pb2OCO3 370 PbO:PbCO3 + 2 H+ = 2 Pb+2 + CO3-2 + H2O log_k -0.5 delta_h -11.46 kcal Larnakite 371 PbO:PbSO4 + 2 H+ = 2 Pb+2 + SO4-2 + H2O log_k -0.28 delta_h -6.44 kcal Pb3O2SO4 372 PbSO4:2PbO + 4 H+ = 3 Pb+2 + SO4-2 + 2 H2O log_k 10.4 delta_h -20.75 kcal Pb4O3SO4 373 PbSO4:3PbO + 6 H+ = 4 Pb+2 + SO4-2 + 3 H2O log_k 22.1 delta_h -35.07 kcal PbHPO4 374 PbHPO4 = Pb+2 + HPO4-2 log_k -11.46 delta_h 7.04 kcal Pb3(PO4)2 375 Pb3(PO4)2 + 2 H+ = 3 Pb+2 + 2 HPO4-2 log_k -19.67 delta_h -1.67 kcal Clpyromorphite 376 Pb5(PO4)3Cl = 5 Pb+2 + 3 PO4-3 + Cl- log_k -84.43 Hxypyromorphite 377 Pb5(PO4)3OH + H+ = 5 Pb+2 + 3 PO4-3 + H2O log_k -62.79 Pb3O2CO3 378 PbCO3:2PbO + 4 H+ = 3 Pb+2 + CO3-2 + 2 H2O log_k 11.02 delta_h -26.43 kcal Plumbogummite 379 PbAl3(PO4)2(OH)5:H2O + 5 H+ = Pb+2 + 3 Al+3 + 2 PO4-3 + 6 H2O log_k -32.79 Hinsdalite 380 PbAl3PO4SO4(OH)6 + 6 H+ = Pb+2 + 3 Al+3 + PO4-3 + SO4-2 + 6 H2O log_k -2.5 Tsumebite 381 Pb2CuPO4(OH)3:3H2O + 3 H+ = 2 Pb+2 + Cu+2 + PO4-3 + 6 H2O log_k -9.79 PbSiO3 382 PbSiO3 + H2O + 2 H+ = Pb+2 + H4SiO4 log_k 7.32 delta_h -9.26 kcal Pb2SiO4 383 Pb2SiO4 + 4 H+ = 2 Pb+2 + H4SiO4 log_k 19.76 delta_h -26 kcal Anglesite 384 PbSO4 = Pb+2 + SO4-2 log_k -7.79 delta_h 2.15 kcal Galena 385 PbS + H+ = Pb+2 + HS- log_k -12.78 delta_h 19.4 kcal Plattnerite 386 PbO2 + 4 H+ + 2 e- = Pb+2 + 2 H2O log_k 49.3 delta_h -70.73 kcal Pb2O3 387 Pb2O3 + 6 H+ + 2 e- = 2 Pb+2 + 3 H2O log_k 61.04 Minium 388 Pb3O4 + 8 H+ + 2 e- = 3 Pb+2 + 4 H2O log_k 73.69 delta_h -102.76 kcal Pb(OH)2 389 Pb(OH)2 + 2 H+ = Pb+2 + 2 H2O log_k 8.15 delta_h -13.99 kcal Laurionite 390 PbOHCl + H+ = Pb+2 + Cl- + H2O log_k 0.623 Pb2(OH)3Cl 391 Pb2(OH)3Cl + 3 H+ = 2 Pb+2 + 3 H2O + Cl- log_k 8.793 Hydrocerussite 392 Pb(OH)2:2PbCO3 + 2 H+ = 3 Pb+2 + 2 CO3-2 + 2 H2O log_k -17.46 Pb2O(OH)2 393 PbO:Pb(OH)2 + 4 H+ = 2 Pb+2 + 3 H2O log_k 26.2 Pb4(OH)6SO4 394 Pb4(OH)6SO4 + 6 H+ = 4 Pb+2 + SO4-2 + 6 H2O log_k 21.1 SiO2(a) 395 SiO2 + 2 H2O = H4SiO4 log_k -2.71 delta_h 3.34 kcal -analytical -0.26 0 -731 0 0 FCO3Apatite 396 Ca9.316Na0.36Mg0.144(PO4)4.8(CO3)1.2F2.48 = 9.316 Ca+2 + 0.36 Na+ + 0.144 Mg+2 + 4.8 PO4-3 + 1.2 CO3-2 + 2.48 F- log_k -114.4 delta_h 39.39 kcal BaF2 398 BaF2 = Ba+2 + 2 F- log_k -5.76 delta_h 1 kcal SrF2 399 SrF2 = Sr+2 + 2 F- log_k -8.54 delta_h 1.25 kcal Dolomite 401 CaMg(CO3)2 = Ca+2 + Mg+2 + 2 CO3-2 log_k -17.09 delta_h -9.436 kcal Sulfur 402 S + 2 e- = S-2 log_k -15.026 delta_h 7.9 kcal NiCO3 410 NiCO3 = Ni+2 + CO3-2 log_k -6.84 delta_h -9.94 kcal Ni(OH)2 411 Ni(OH)2 + 2 H+ = Ni+2 + 2 H2O log_k 10.8 delta_h 30.45 kcal Ni4(OH)6SO4 412 Ni4(OH)6SO4 + 6 H+ = 4 Ni+2 + SO4-2 + 6 H2O log_k 32 Bunsenite 413 NiO + 2 H+ = Ni+2 + H2O log_k 12.45 delta_h -23.92 kcal Ni3(PO4)2 414 Ni3(PO4)2 = 3 Ni+2 + 2 PO4-3 log_k -31.3 Millerite 415 NiS + H+ = Ni+2 + HS- log_k -8.042 delta_h 2.5 kcal Retgersite 416 NiSO4:6H2O = Ni+2 + SO4-2 + 6 H2O log_k -2.04 delta_h 1.1 kcal Morenosite 417 NiSO4:7H2O = Ni+2 + SO4-2 + 7 H2O log_k -2.36 delta_h 2.94 kcal Ni2SiO4 418 Ni2SiO4 + 4 H+ = 2 Ni+2 + H4SiO4 log_k 14.54 delta_h -33.36 kcal Fe3(OH)8 419 Fe3(OH)8 + 8 H+ = 2 Fe+3 + Fe+2 + 8 H2O log_k 20.222 Dioptase 420 CuSiO3:H2O + 2 H+ = Cu+2 + H4SiO4 log_k 6.5 delta_h -8.96 kcal AgMetal 437 Ag = Ag+ + e- log_k -13.51 delta_h 25.234 kcal Bromyrite 438 AgBr = Ag+ + Br- log_k -12.27 delta_h 20.17 kcal Cerargyrite 439 AgCl = Ag+ + Cl- log_k -9.75 delta_h 15.652 kcal Ag2CO3 440 Ag2CO3 = 2 Ag+ + CO3-2 log_k -11.07 delta_h 9.53 kcal AgF:4H2O 441 AgF:4H2O = Ag+ + F- + 4 H2O log_k 0.55 delta_h 4.27 kcal Iodyrite 442 AgI = Ag+ + I- log_k -16.07 delta_h 26.82 kcal Ag2O 443 Ag2O + 2 H+ = 2 Ag+ + H2O log_k 12.58 delta_h -10.43 kcal Ag3PO4 444 Ag3PO4 = 3 Ag+ + PO4-3 log_k -17.55 Acanthite 445 Ag2S + H+ = 2 Ag+ + HS- log_k -36.05 delta_h 53.3 kcal Ag2SO4 446 Ag2SO4 = 2 Ag+ + SO4-2 log_k -4.92 delta_h 4.25 kcal CuBr 459 CuBr = Cu+ + Br- log_k -8.21 delta_h 13.08 kcal CuI 460 CuI = Cu+ + I- log_k -11.89 delta_h 20.14 kcal ZnBr2:2H2O 461 ZnBr2:2H2O = Zn+2 + 2 Br- + 2 H2O log_k 5.21 delta_h -7.51 kcal ZnI2 462 ZnI2 = Zn+2 + 2 I- log_k 7.23 delta_h -13.44 kcal CdBr2:4H2O 463 CdBr2:4H2O = Cd+2 + 2 Br- + 4 H2O log_k -2.42 delta_h 7.23 kcal CdI2 464 CdI2 = Cd+2 + 2 I- log_k -3.61 delta_h 4.08 kcal PbBr2 465 PbBr2 = Pb+2 + 2 Br- log_k -5.18 delta_h 8.1 kcal PbBrF 466 PbBrF = Pb+2 + Br- + F- log_k -8.49 PbI2 467 PbI2 = Pb+2 + 2 I- log_k -8.07 delta_h 15.16 kcal Jurbanite 471 AlOHSO4 + H+ = Al+3 + SO4-2 + H2O log_k -3.23 Basaluminite 472 Al4(OH)10SO4 + 10 H+ = 4 Al+3 + SO4-2 + 10 H2O log_k 22.7 As_native 557 As + 3 H2O = H3AsO3 + 3 H+ + 3 e- log_k -12.532 delta_h 115.131 kJ As2O5(cr) 488 As2O5 + 3 H2O = 2 H3AsO4 log_k 8.228 delta_h -31.619 kJ AlAsO4:2H2O 489 AlAsO4:2H2O = Al+3 + AsO4-3 + 2 H2O log_k -15.837 Ca3(AsO4)2:4w 490 Ca3(AsO4)2:4H2O = 3 Ca+2 + 2 AsO4-3 + 4 H2O log_k -18.905 Cu3(AsO4)2:6w 491 Cu3(AsO4)2:6H2O = 3 Cu+2 + 2 AsO4-3 + 6 H2O log_k -35.123 Scorodite 492 FeAsO4:2H2O = Fe+3 + AsO4-3 + 2 H2O log_k -20.249 Mn3(AsO4)2:8H2O 493 Mn3(AsO4)2:8H2O = 3 Mn+2 + 2 AsO4-3 + 8 H2O log_k -28.707 Ni3(AsO4)2:8H2O 494 Ni3(AsO4)2:8H2O = 3 Ni+2 + 2 AsO4-3 + 8 H2O log_k -25.511 Pb3(AsO4)2 495 Pb3(AsO4)2 = 3 Pb+2 + 2 AsO4-3 log_k -35.403 Zn3(AsO4)2:2.5w 496 Zn3(AsO4)2:2.5H2O = 3 Zn+2 + 2 AsO4-3 + 2.5 H2O log_k -27.546 Arsenolite 497 # As4O6 + 6H2O = 4H3AsO3 # log_k -2.801 # delta_h 14.330 kcal As2O3 + 3 H2O = 2 H3AsO3 log_k -1.38 delta_h 30.041 kJ Claudetite 498 # As4O6 + 6H2O = 4H3AsO3 # log_k -3.065 # delta_h 13.290 kcal As2O3 + 3 H2O = 2 H3AsO3 log_k -1.34 delta_h 28.443 kJ AsI3 499 AsI3 + 3 H2O = H3AsO3 + 3 I- + 3 H+ log_k 4.155 delta_h 1.875 kcal Orpiment 500 As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ # log_k -60.971 # delta_h 82.890 kcal log_k -46.3 delta_h 263.1 kJ As2S3(am) 132 As2S3 + 6 H2O = 2 H3AsO3 + 3 HS- + 3 H+ log_k -44.9 delta_h 244.2 kJ Realgar 501 AsS + 3 H2O = H3AsO3 + HS- + 2 H+ + e- # log_k -19.747 # delta_h 30.545 kcal log_k -19.944 delta_h 129.2625 kJ BlaubleiI 533 Cu0.9Cu0.2S + H+ = 0.9 Cu+2 + 0.2 Cu+ + HS- log_k -24.162 BlaubleiII 534 Cu0.6Cu0.8S + H+ = 0.6 Cu+2 + 0.8 Cu+ + HS- log_k -27.279 Anilite 535 Cu0.25Cu1.5S + H+ = 0.25 Cu+2 + 1.5 Cu+ + HS- log_k -31.878 delta_h 43.535 kcal Djurleite 536 Cu0.066Cu1.868S + H+ = 0.066 Cu+2 + 1.868 Cu+ + HS- log_k -33.92 delta_h 47.881 kcal Portlandite 539 Ca(OH)2 + 2 H+ = Ca+2 + 2 H2O log_k 22.8 delta_h -31 kcal Ba3(AsO4)2 541 Ba3(AsO4)2 = 3 Ba+2 + 2 AsO4-3 log_k -50.11 delta_h 9.5 kcal Se(s) 550 Se + H+ + 2 e- = HSe- log_k -17.322 #SemetalSe4 551 # Se + 3H2O = SeO3-2 + 6H+ + 4e- # log_k -59.836 FeSe2 552 FeSe2 + 2 H+ + 2 e- = Fe+2 + 2 HSe- log_k -18.58 SeO2 553 SeO2 + H2O = SeO3-2 + 2 H+ log_k -8.38 CaSeO3 554 CaSeO3 = Ca+2 + SeO3-2 log_k -5.6 BaSeO3 555 BaSeO3 = Ba+2 + SeO3-2 log_k -6.39 Fe2(SeO3)3 556 Fe2(SeO3)3 = 2 Fe+3 + 3 SeO3-2 log_k -35.43 Rhodochrosite 564 MnCO3 = Mn+2 + CO3-2 log_k -11.13 delta_h -1.43 kcal Na4UO2(CO3)3 571 Na4UO2(CO3)3 = 4 Na+ + UO2+2 + 3 CO3-2 log_k -16.29 Uraninite(c) 573 UO2 + 4 H+ = U+4 + 2 H2O log_k -4.8 delta_h -18.61 kcal UO2(a) 574 UO2 + 4 H+ = U+4 + 2 H2O log_k 0.1 U4O9(c) 575 U4O9 + 18 H+ + 2 e- = 4 U+4 + 9 H2O log_k -3.384 delta_h -101.235 kcal U3O8(c) 576 U3O8 + 16 H+ + 4 e- = 3 U+4 + 8 H2O log_k 20.53 delta_h -116 kcal Coffinite 577 USiO4 + 4 H+ = U+4 + H4SiO4 log_k -7.67 delta_h -11.6 kcal UF4(c) 584 UF4 = U+4 + 4 F- log_k -18.606 delta_h -18.9 kcal UF4:2.5H2O 585 UF4:2.5H2O = U+4 + 4 F- + 2.5 H2O log_k -27.57 delta_h -0.588 kcal U(OH)2SO4 591 U(OH)2SO4 + 2 H+ = U+4 + SO4-2 + 2 H2O log_k -3.2 UO2HPO4:4H2O 592 UO2HPO4:4H2O = UO2+2 + HPO4-2 + 4 H2O log_k -11.85 U(HPO4)2:4H2O 593 U(HPO4)2:4H2O = U+4 + 2 PO4-3 + 2 H+ + 4 H2O log_k -55.3 delta_h 3.84 kcal Ningyoite 594 CaU(PO4)2:2H2O = U+4 + Ca+2 + 2 PO4-3 + 2 H2O log_k -53.906 delta_h -2.27 kcal UO3(gamma) 599 UO3 + 2 H+ = UO2+2 + H2O log_k 7.719 delta_h -19.315 kcal Gummite 600 UO3 + 2 H+ = UO2+2 + H2O log_k 10.403 delta_h -23.015 kcal B-UO2(OH)2 601 UO2(OH)2 + 2 H+ = UO2+2 + 2 H2O log_k 5.544 delta_h -13.73 kcal Schoepite 602 UO2(OH)2:H2O + 2 H+ = UO2+2 + 3 H2O log_k 5.404 delta_h -12.045 kcal Rutherfordine 606 UO2CO3 = UO2+2 + CO3-2 log_k -14.45 delta_h -1.44 kcal (UO2)3(PO4)2:4w 619 (UO2)3(PO4)2:4H2O = 3 UO2+2 + 2 PO4-3 + 4 H2O log_k -37.4 delta_h 41.5 kcal H-Autunite 620 H2(UO2)2(PO4)2 = 2 H+ + 2 UO2+2 + 2 PO4-3 log_k -47.931 delta_h -3.6 kcal Na-Autunite 621 Na2(UO2)2(PO4)2 = 2 Na+ + 2 UO2+2 + 2 PO4-3 log_k -47.409 delta_h -0.46 kcal K-Autunite 622 K2(UO2)2(PO4)2 = 2 K+ + 2 UO2+2 + 2 PO4-3 log_k -48.244 delta_h 5.86 kcal Uramphite 623 (NH4)2(UO2)2(PO4)2 = 2 NH4+ + 2 UO2+2 + 2 PO4-3 log_k -51.749 delta_h 9.7 kcal Saleeite 624 Mg(UO2)2(PO4)2 = Mg+2 + 2 UO2+2 + 2 PO4-3 log_k -43.646 delta_h -20.18 kcal Autunite 625 Ca(UO2)2(PO4)2 = Ca+2 + 2 UO2+2 + 2 PO4-3 log_k -43.927 delta_h -14.34 kcal Sr-Autunite 626 Sr(UO2)2(PO4)2 = Sr+2 + 2 UO2+2 + 2 PO4-3 log_k -44.457 delta_h -13.05 kcal Uranocircite 627 Ba(UO2)2(PO4)2 = Ba+2 + 2 UO2+2 + 2 PO4-3 log_k -44.631 delta_h -10.1 kcal Bassetite 628 Fe(UO2)2(PO4)2 = Fe+2 + 2 UO2+2 + 2 PO4-3 log_k -44.485 delta_h -19.9 kcal Torbernite 629 Cu(UO2)2(PO4)2 = Cu+2 + 2 UO2+2 + 2 PO4-3 log_k -45.279 delta_h -15.9 kcal Przhevalskite 630 Pb(UO2)2(PO4)2 = Pb+2 + 2 UO2+2 + 2 PO4-3 log_k -44.365 delta_h -11 kcal Uranophane 632 Ca(UO2)2(SiO3OH)2 + 6 H+ = Ca+2 + 2 UO2+2 + 2 H4SiO4 log_k 17.489 CO2(g) CO2 = CO2 log_k -1.468 delta_h -4.776 kcal -analytical 108.3865 0.01985076 -6919.53 -40.45154 669365 O2(g) O2 = O2 # log_k -2.960 # delta_h -1.844 kcal # log K from llnl.dat Aug 23, 2005 log_k -2.8983 -analytic -7.5001e+0 7.8981e-3 0e+0 0e+0 2.0027e+5 H2(g) H2 = H2 log_k -3.15 delta_h -1.759 kcal N2(g) N2 = N2 log_k -3.26 delta_h -1.358 kcal H2S(g) H2S = H2S log_k -0.997 delta_h -4.57 kcal CH4(g) CH4 = CH4 log_k -2.86 delta_h -3.373 kcal NH3(g) NH3 = NH3 log_k 1.77 delta_h -8.17 kcal EXCHANGE_MASTER_SPECIES X X- EXCHANGE_SPECIES X- = X- log_k 0 Na+ + X- = NaX log_k 0 K+ + X- = KX log_k 0.7 Li+ + X- = LiX log_k -0.08 H+ + X- = HX log_k 1 NH4+ + X- = NH4X log_k 0.6 Ca+2 + 2 X- = CaX2 log_k 0.8 Mg+2 + 2 X- = MgX2 log_k 0.6 Sr+2 + 2 X- = SrX2 log_k 0.91 Ba+2 + 2 X- = BaX2 log_k 0.91 Mn+2 + 2 X- = MnX2 log_k 0.52 Fe+2 + 2 X- = FeX2 log_k 0.44 Cu+2 + 2 X- = CuX2 log_k 0.6 Zn+2 + 2 X- = ZnX2 log_k 0.8 Cd+2 + 2 X- = CdX2 log_k 0.8 Pb+2 + 2 X- = PbX2 log_k 1.05 Al+3 + 3 X- = AlX3 log_k 0.67 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 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 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 + 2 H+ log_k -17.6 # 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 # # Cations from table 10.2 # # Silver Hfo_sOH + Ag+ = Hfo_sOAg + H+ log_k -1.72 Hfo_wOH + Ag+ = Hfo_wOAg + H+ log_k -5.3 # table 10.5 # Nickel Hfo_sOH + Ni+2 = Hfo_sONi+ + H+ log_k 0.37 Hfo_wOH + Ni+2 = Hfo_wONi+ + H+ log_k -2.5 # table 10.5 # Cadmium Hfo_sOH + Cd+2 = Hfo_sOCd+ + H+ log_k 0.47 Hfo_wOH + Cd+2 = Hfo_wOCd+ + H+ log_k -2.91 # Zinc Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ log_k 0.99 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ log_k -1.99 # Copper Hfo_sOH + Cu+2 = Hfo_sOCu+ + H+ log_k 2.89 Hfo_wOH + Cu+2 = Hfo_wOCu+ + H+ log_k 0.6 # table 10.5 # Lead Hfo_sOH + Pb+2 = Hfo_sOPb+ + H+ log_k 4.65 Hfo_wOH + Pb+2 = Hfo_wOPb+ + H+ log_k 0.3 # 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 # Uranyl Hfo_sOH + UO2+2 = Hfo_sOUO2+ + H+ log_k 5.2 # table 10.5 Hfo_wOH + UO2+2 = Hfo_wOUO2+ + H+ log_k 2.8 # 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 + 2 H+ log_k -11.55 ############################################### # ANIONS # ############################################### # # Anions from table 10.6 # # Phosphate Hfo_wOH + PO4-3 + 3 H+ = Hfo_wH2PO4 + H2O log_k 31.29 Hfo_wOH + PO4-3 + 2 H+ = Hfo_wHPO4- + H2O log_k 25.39 Hfo_wOH + PO4-3 + H+ = Hfo_wPO4-2 + H2O log_k 17.72 # Arsenate Hfo_wOH + AsO4-3 + 3 H+ = Hfo_wH2AsO4 + H2O log_k 29.31 Hfo_wOH + AsO4-3 + 2 H+ = Hfo_wHAsO4- + H2O log_k 23.51 Hfo_wOH + AsO4-3 = Hfo_wOHAsO4-3 log_k 10.58 # # Anions from table 10.7 # # Arsenite Hfo_wOH + H3AsO3 = Hfo_wH2AsO3 + H2O log_k 5.41 # Borate Hfo_wOH + H3BO3 = 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 # Selenate Hfo_wOH + SeO4-2 + H+ = Hfo_wSeO4- + H2O log_k 7.73 Hfo_wOH + SeO4-2 = Hfo_wOHSeO4-2 log_k 0.8 # Selenite Hfo_wOH + SeO3-2 + H+ = Hfo_wSeO3- + H2O log_k 12.69 Hfo_wOH + SeO3-2 = Hfo_wOHSeO3-2 log_k 5.17 # # Derived constants table 10.10 # Hfo_wOH + F- + H+ = Hfo_wF + H2O log_k 8.7 Hfo_wOH + F- = Hfo_wOHF- log_k 1.6 # # 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 + 2 H+ = Hfo_wHCO3 + H2O log_k 20.62 # # Silicate: Swedlund, P.J. and Webster, J.G., 1999. Water Research, 33, 3413-3422. # Hfo_wOH + H4SiO4 = Hfo_wH3SiO4 + H2O; log_K 4.28 Hfo_wOH + H4SiO4 = Hfo_wH2SiO4- + H+ + H2O; log_K -3.22 Hfo_wOH + H4SiO4 = Hfo_wHSiO4-2 + 2 H+ + H2O; log_K -11.69 RATES ########### #Quartz ########### # ####### # Example of quartz kinetic rates block: # KINETICS # Quartz # -m0 158.8 # 90 % Qu # -parms 0.146 1.5 # -step 3.1536e8 in 10 # -tol 1e-12 Quartz -start 1 REM Specific rate k from Rimstidt and Barnes, 1980, GCA 44,1683 2 REM k = 10^-13.7 mol/m2/s (25 C), Ea = 90 kJ/mol 3 REM sp. rate * parm(2) due to salts (Dove and Rimstidt, MSA Rev. 29, 259) 4 REM PARM(1) = Specific area of Quartz, m^2/mol Quartz 5 REM PARM(2) = salt correction: (1 + 1.5 * c_Na (mM)), < 35 10 dif_temp = 1/TK - 1/298 20 pk_w = 13.7 + 4700.4 * dif_temp 40 moles = PARM(1) * M0 * PARM(2) * (M/M0)^0.67 * 10^-pk_w * (1 - SR("Quartz")) # Integrate... 50 SAVE moles * TIME -end ########### #K-feldspar ########### # # Sverdrup and Warfvinge, 1995, Estimating field weathering rates # using laboratory kinetics: Reviews in mineralogy and geochemistry, # vol. 31, p. 485-541. # # As described in: # Appelo and Postma, 2005, Geochemistry, groundwater # and pollution, 2nd Edition: A.A. Balkema Publishers, # p. 162-163 and 395-399. # # Assume soil is 10% K-feldspar by mass in 1 mm spheres (radius 0.05 mm) # Assume density of rock and Kspar is 2600 kg/m^3 = 2.6 kg/L # GFW Kspar 0.278 kg/mol # # Moles of Kspar per liter pore space calculation: # Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space # Mass of Kspar per liter pore space 6.07x0.1 = 0.607 kg Kspar/L pore space # Moles of Kspar per liter pore space 0.607/0.278 = 2.18 mol Kspar/L pore space # # Specific area calculation: # Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Kspar/sphere # Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Kspar/sphere # Moles of Kspar in sphere 1.36e-9/0.278 = 4.90e-9 mol Kspar/sphere # Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of K-feldspar in sphere 3.14e-8/4.90e-9 = 6.41 m^2/mol Kspar # # # Example of KINETICS data block for K-feldspar rate: # KINETICS 1 # K-feldspar # -m0 2.18 # 10% Kspar, 0.1 mm cubes # -m 2.18 # Moles per L pore space # -parms 6.41 0.1 # m^2/mol Kspar, fraction adjusts lab rate to field rate # -time 1.5 year in 40 K-feldspar -start 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Kspar m^2/mol Kspar 3 REM PARM(2) = Adjusts lab rate to field rate 4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) 5 REM K-Feldspar parameters 10 DATA 11.7, 0.5, 4e-6, 0.4, 500e-6, 0.15, 14.5, 0.14, 0.15, 13.1, 0.3 20 RESTORE 10 30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH 40 DATA 3500, 2000, 2500, 2000 50 RESTORE 40 60 READ e_H, e_H2O, e_OH, e_CO2 70 pk_CO2 = 13 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ 140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- 200 pk_OH = pk_OH + e_OH * dif_temp 210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 260 area = PARM(1) * M0 *(M/M0)^0.67 270 rate = PARM(2) * area * rate * (1-SR("K-feldspar")) 280 moles = rate * TIME 290 SAVE moles -end ########### #Albite ########### # # Sverdrup and Warfvinge, 1995, Estimating field weathering rates # using laboratory kinetics: Reviews in mineralogy and geochemistry, # vol. 31, p. 485-541. # # As described in: # Appelo and Postma, 2005, Geochemistry, groundwater # and pollution, 2nd Edition: A.A. Balkema Publishers, # p. 162-163 and 395-399. # # Example of KINETICS data block for Albite rate: # KINETICS 1 # Albite # -m0 0.46 # 2% Albite, 0.1 mm cubes # -m 0.46 # Moles per L pore space # -parms 6.04 0.1 # m^2/mol Albite, fraction adjusts lab rate to field rate # -time 1.5 year in 40 # # Assume soil is 2% Albite by mass in 1 mm spheres (radius 0.05 mm) # Assume density of rock and Albite is 2600 kg/m^3 = 2.6 kg/L # GFW Albite 0.262 kg/mol # # Moles of Albite per liter pore space calculation: # Mass of rock per liter pore space = 0.7*2.6/0.3 = 6.07 kg rock/L pore space # Mass of Albite per liter pore space 6.07x0.02 = 0.121 kg Albite/L pore space # Moles of Albite per liter pore space 0.607/0.262 = 0.46 mol Albite/L pore space # # Specific area calculation: # Volume of sphere 4/3 x pi x r^3 = 5.24e-13 m^3 Albite/sphere # Mass of sphere 2600 x 5.24e-13 = 1.36e-9 kg Albite/sphere # Moles of Albite in sphere 1.36e-9/0.262 = 5.20e-9 mol Albite/sphere # Surface area of one sphere 4 x pi x r^2 = 3.14e-8 m^2/sphere # Specific area of Albite in sphere 3.14e-8/5.20e-9 = 6.04 m^2/mol Albite Albite -start 1 REM Sverdrup and Warfvinge, 1995, mol m^-2 s^-1 2 REM PARM(1) = Specific area of Albite m^2/mol Albite 3 REM PARM(2) = Adjusts lab rate to field rate 4 REM temp corr: from A&P, p. 162 E (kJ/mol) / R / 2.303 = H in H*(1/T-1/281) 5 REM Albite parameters 10 DATA 11.5, 0.5, 4e-6, 0.4, 500e-6, 0.2, 13.7, 0.14, 0.15, 11.8, 0.3 20 RESTORE 10 30 READ pK_H, n_H, lim_Al, x_Al, lim_BC, x_BC, pK_H2O, z_Al, z_BC, pK_OH, o_OH 40 DATA 3500, 2000, 2500, 2000 50 RESTORE 40 60 READ e_H, e_H2O, e_OH, e_CO2 70 pk_CO2 = 13 80 n_CO2 = 0.6 100 REM Generic rate follows 110 dif_temp = 1/TK - 1/281 120 BC = ACT("Na+") + ACT("K+") + ACT("Mg+2") + ACT("Ca+2") 130 REM rate by H+ 140 pk_H = pk_H + e_H * dif_temp 150 rate_H = 10^-pk_H * ACT("H+")^n_H / ((1 + ACT("Al+3") / lim_Al)^x_Al * (1 + BC / lim_BC)^x_BC) 160 REM rate by hydrolysis 170 pk_H2O = pk_H2O + e_H2O * dif_temp 180 rate_H2O = 10^-pk_H2O / ((1 + ACT("Al+3") / lim_Al)^z_Al * (1 + BC / lim_BC)^z_BC) 190 REM rate by OH- 200 pk_OH = pk_OH + e_OH * dif_temp 210 rate_OH = 10^-pk_OH * ACT("OH-")^o_OH 220 REM rate by CO2 230 pk_CO2 = pk_CO2 + e_CO2 * dif_temp 240 rate_CO2 = 10^-pk_CO2 * (SR("CO2(g)"))^n_CO2 250 rate = rate_H + rate_H2O + rate_OH + rate_CO2 260 area = PARM(1) * M0 *(M/M0)^0.67 270 rate = PARM(2) * area * rate * (1-SR("Albite")) 280 moles = rate * TIME 290 SAVE moles -end ######## #Calcite ######## # Example of KINETICS data block for calcite rate, # in mmol/cm2/s, Plummer et al., 1978, AJS 278, 179; Appelo et al., AG 13, 257 # KINETICS 1 # Calcite # -tol 1e-8 # -m0 3.e-3 # -m 3.e-3 # -parms 1.67e5 0.6 # cm^2/mol calcite, exp factor # -time 1 day Calcite -start 1 REM PARM(1) = specific surface area of calcite, cm^2/mol calcite 2 REM PARM(2) = exponent for M/M0 10 si_cc = SI("Calcite") 20 IF (M <= 0 and si_cc < 0) THEN GOTO 200 30 k1 = 10^(0.198 - 444 / TK ) 40 k2 = 10^(2.84 - 2177 /TK ) 50 IF TC <= 25 THEN k3 = 10^(-5.86 - 317 / TK) 60 IF TC > 25 THEN k3 = 10^(-1.1 - 1737 / TK ) 80 IF M0 > 0 THEN area = PARM(1)*M0*(M/M0)^PARM(2) ELSE area = PARM(1)*M 110 rate = area * (k1 * ACT("H+") + k2 * ACT("CO2") + k3 * ACT("H2O")) 120 rate = rate * (1 - 10^(2/3*si_cc)) 130 moles = rate * 0.001 * TIME # convert from mmol to mol 200 SAVE moles -end ####### #Pyrite ####### # # Williamson, M.A. and Rimstidt, J.D., 1994, # Geochimica et Cosmochimica Acta, v. 58, p. 5443-5454, # rate equation is mol m^-2 s^-1. # # Example of KINETICS data block for pyrite rate: # KINETICS 1 # Pyrite # -tol 1e-8 # -m0 5.e-4 # -m 5.e-4 # -parms 0.3 0.67 .5 -0.11 # -time 1 day in 10 Pyrite -start 1 REM Williamson and Rimstidt, 1994 2 REM PARM(1) = log10(specific area), log10(m^2 per mole pyrite) 3 REM PARM(2) = exp for (M/M0) 4 REM PARM(3) = exp for O2 5 REM PARM(4) = exp for H+ 10 REM Dissolution in presence of DO 20 if (M <= 0) THEN GOTO 200 30 if (SI("Pyrite") >= 0) THEN GOTO 200 40 log_rate = -8.19 + PARM(3)*LM("O2") + PARM(4)*LM("H+") 50 log_area = PARM(1) + LOG10(M0) + PARM(2)*LOG10(M/M0) 60 moles = 10^(log_area + log_rate) * TIME 200 SAVE moles -end ########## #Organic_C ########## # # Example of KINETICS data block for SOC (sediment organic carbon): # KINETICS 1 # Organic_C # -formula C # -tol 1e-8 # -m 5e-3 # SOC in mol # -time 30 year in 15 Organic_C -start 1 REM Additive Monod kinetics for SOC (sediment organic carbon) 2 REM Electron acceptors: O2, NO3, and SO4 10 if (M <= 0) THEN GOTO 200 20 mO2 = MOL("O2") 30 mNO3 = TOT("N(5)") 40 mSO4 = TOT("S(6)") 50 k_O2 = 1.57e-9 # 1/sec 60 k_NO3 = 1.67e-11 # 1/sec 70 k_SO4 = 1.e-13 # 1/sec 80 rate = k_O2 * mO2/(2.94e-4 + mO2) 90 rate = rate + k_NO3 * mNO3/(1.55e-4 + mNO3) 100 rate = rate + k_SO4 * mSO4/(1.e-4 + mSO4) 110 moles = rate * M * (M/M0) * TIME 200 SAVE moles -end ########### #Pyrolusite ########### # # Postma, D. and Appelo, C.A.J., 2000, GCA, vol. 64, pp. 1237-1247. # Rate equation given as mol L^-1 s^-1 # # Example of KINETICS data block for Pyrolusite # KINETICS 1-12 # Pyrolusite # -tol 1.e-7 # -m0 0.1 # -m 0.1 # -time 0.5 day in 10 Pyrolusite -start 10 if (M <= 0) THEN GOTO 200 20 sr_pl = SR("Pyrolusite") 30 if (sr_pl > 1) THEN GOTO 100 40 REM sr_pl <= 1, undersaturated 50 Fe_t = TOT("Fe(2)") 60 if Fe_t < 1e-8 then goto 200 70 moles = 6.98e-5 * Fe_t * (M/M0)^0.67 * TIME * (1 - sr_pl) 80 GOTO 200 100 REM sr_pl > 1, supersaturated 110 moles = 2e-3 * 6.98e-5 * (1 - sr_pl) * TIME 200 SAVE moles * SOLN_VOL -end END