Input file: ../examples/ex14 Output file: ex14.out Database file: ../database/wateq4f.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 14.--Transport with equilibrium_phases, exchange, and surface reactions *********** PLEASE NOTE: This problem requires database file wateq4f.dat! Arsenic data of Archer and Nordstrom (2002) included in wateq4f.dat (PHREEQC Version 2.8). Results differ from WRIR 99-4259 because of revised data. *********** SURFACE_SPECIES Hfo_wOH + Mg+2 = Hfo_wOMg+ + H+ log_k -15. Hfo_wOH + Ca+2 = Hfo_wOCa+ + H+ log_k -15. SOLUTION 1 Brine pH 5.713 pe 4.0 O2(g) -0.7 temp 25. units mol/kgw Ca .4655 Mg .1609 Na 5.402 Cl 6.642 charge C .00396 S .004725 As .05 umol/kgw END ----- TITLE ----- Example 14.--Transport with equilibrium_phases, exchange, and surface reactions *********** PLEASE NOTE: This problem requires database file wateq4f.dat! Arsenic data of Archer and Nordstrom (2002) included in wateq4f.dat (PHREEQC Version 2.8). Results differ from WRIR 99-4259 because of revised data. *********** ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. Brine -----------------------------Solution composition------------------------------ Elements Molality Moles As 5.000e-08 5.000e-08 C 3.960e-03 3.960e-03 Ca 4.655e-01 4.655e-01 Cl 6.642e+00 6.642e+00 Charge balance Mg 1.609e-01 1.609e-01 Na 5.402e+00 5.402e+00 S 4.725e-03 4.725e-03 ----------------------------Description of solution---------------------------- pH = 5.713 pe = 14.962 Equilibrium with O2(g) Activity of water = 0.785 Ionic strength = 7.269e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.333e-03 Total CO2 (mol/kg) = 3.960e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -4.831e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 11 Total H = 1.110158e+02 Total O = 5.553646e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 2.755e-06 1.936e-06 -5.560 -5.713 -0.153 OH- 7.396e-10 4.056e-09 -9.131 -8.392 0.739 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 As(3) 2.537e-33 H3AsO3 2.536e-33 1.352e-32 -32.596 -31.869 0.727 H2AsO3- 9.013e-37 4.943e-36 -36.045 -35.306 0.739 H4AsO3+ 2.365e-39 1.297e-38 -38.626 -37.887 0.739 HAsO3-2 0.000e+00 0.000e+00 -47.249 -44.293 2.956 AsO3-3 0.000e+00 0.000e+00 -60.932 -54.280 6.652 AsS(OH)(HS)- 0.000e+00 0.000e+00 -302.484 -301.745 0.739 As3S4(HS)2- 0.000e+00 0.000e+00 -898.883 -898.144 0.739 As(5) 5.000e-08 H2AsO4- 4.997e-08 2.740e-07 -7.301 -6.562 0.739 H3AsO4 1.986e-11 1.059e-10 -10.702 -9.975 0.727 HAsO4-2 1.082e-11 9.791e-09 -10.966 -8.009 2.956 AsO4-3 2.522e-21 1.132e-14 -20.598 -13.946 6.652 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.997 -143.270 0.727 C(4) 3.960e-03 HCO3- 1.045e-03 6.049e-04 -2.981 -3.218 -0.238 CaHCO3+ 1.002e-03 5.494e-03 -2.999 -2.260 0.739 MgHCO3+ 6.754e-04 3.704e-03 -3.170 -2.431 0.739 CO2 6.296e-04 3.357e-03 -3.201 -2.474 0.727 NaHCO3 6.026e-04 3.213e-03 -3.220 -2.493 0.727 CaCO3 3.278e-06 1.748e-05 -5.484 -4.758 0.727 MgCO3 1.372e-06 7.316e-06 -5.863 -5.136 0.727 NaCO3- 4.698e-07 2.577e-06 -6.328 -5.589 0.739 CO3-2 1.307e-07 1.465e-08 -6.884 -7.834 -0.950 Ca 4.655e-01 Ca+2 4.629e-01 7.121e-01 -0.335 -0.147 0.187 CaSO4 1.606e-03 8.565e-03 -2.794 -2.067 0.727 CaHCO3+ 1.002e-03 5.494e-03 -2.999 -2.260 0.739 CaCO3 3.278e-06 1.748e-05 -5.484 -4.758 0.727 CaHSO4+ 1.772e-08 9.716e-08 -7.752 -7.012 0.739 CaOH+ 8.731e-09 4.788e-08 -8.059 -7.320 0.739 Cl 6.642e+00 Cl- 6.642e+00 3.947e+00 0.822 0.596 -0.226 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 Mg 1.609e-01 Mg+2 1.588e-01 5.233e-01 -0.799 -0.281 0.518 MgSO4 1.387e-03 7.395e-03 -2.858 -2.131 0.727 MgHCO3+ 6.754e-04 3.704e-03 -3.170 -2.431 0.739 MgCO3 1.372e-06 7.316e-06 -5.863 -5.136 0.727 MgOH+ 1.404e-07 7.698e-07 -6.853 -6.114 0.739 Na 5.402e+00 Na+ 5.401e+00 9.445e+00 0.732 0.975 0.243 NaHCO3 6.026e-04 3.213e-03 -3.220 -2.493 0.727 NaSO4- 5.203e-04 2.854e-03 -3.284 -2.545 0.739 NaCO3- 4.698e-07 2.577e-06 -6.328 -5.589 0.739 O(0) 9.589e-05 O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -140.704 -139.977 0.727 HS- 0.000e+00 0.000e+00 -141.945 -141.206 0.739 S5-2 0.000e+00 0.000e+00 -144.615 -145.088 -0.473 S4-2 0.000e+00 0.000e+00 -144.764 -145.322 -0.558 S6-2 0.000e+00 0.000e+00 -144.964 -145.374 -0.410 S3-2 0.000e+00 0.000e+00 -148.095 -148.775 -0.680 S2-2 0.000e+00 0.000e+00 -149.207 -150.021 -0.813 S-2 0.000e+00 0.000e+00 -151.367 -148.411 2.956 AsS(OH)(HS)- 0.000e+00 0.000e+00 -302.484 -301.745 0.739 As3S4(HS)2- 0.000e+00 0.000e+00 -898.883 -898.144 0.739 S(6) 4.725e-03 CaSO4 1.606e-03 8.565e-03 -2.794 -2.067 0.727 MgSO4 1.387e-03 7.395e-03 -2.858 -2.131 0.727 SO4-2 1.211e-03 6.028e-05 -2.917 -4.220 -1.303 NaSO4- 5.203e-04 2.854e-03 -3.284 -2.545 0.739 CaHSO4+ 1.772e-08 9.716e-08 -7.752 -7.012 0.739 HSO4- 2.069e-09 1.135e-08 -8.684 -7.945 0.739 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -0.01 -4.37 -4.36 CaSO4 Aragonite 0.35 -7.98 -8.34 CaCO3 Arsenolite -62.04 -63.42 -1.38 As2O3 Artinite -7.10 2.50 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -27.86 -19.63 8.23 As2O5 As2S3(am) -458.96 -503.86 -44.90 As2S3 As_native -81.04 -93.58 -12.53 As Brucite -5.91 10.93 16.84 Mg(OH)2 Ca3(AsO4)2:4w -9.85 -28.76 -18.91 Ca3(AsO4)2:4H2O Calcite 0.50 -7.98 -8.48 CaCO3 CH4(g) -140.41 -143.27 -2.86 CH4 Claudetite -62.08 -63.42 -1.34 As2O3 CO2(g) -1.01 -2.47 -1.47 CO2 Dolomite 0.99 -16.10 -17.09 CaMg(CO3)2 Dolomite(d) 0.44 -16.10 -16.54 CaMg(CO3)2 Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -41.35 -44.50 -3.15 H2 H2O(g) -1.62 -0.11 1.51 H2O H2S(g) -138.98 -139.98 -1.00 H2S Halite -0.01 1.57 1.58 NaCl Huntite -2.36 -32.33 -29.97 CaMg3(CO3)4 Hydromagnesite -13.19 -21.95 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.09 -8.12 -8.03 MgCO3 Mirabilite -2.21 -3.32 -1.11 Na2SO4:10H2O Nahcolite -1.70 -2.24 -0.55 NaHCO3 Natron -5.63 -6.94 -1.31 Na2CO3:10H2O Nesquehonite -2.81 -8.43 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -457.56 -503.86 -46.30 As2S3 Portlandite -11.73 11.07 22.80 Ca(OH)2 Realgar -179.20 -199.15 -19.94 AsS Sulfur -103.46 -118.49 -15.03 S Thenardite -2.09 -2.27 -0.18 Na2SO4 Thermonatrite -6.11 -5.99 0.12 Na2CO3:H2O Trona -7.54 -8.34 -0.80 NaHCO3:Na2CO3:2H2O ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ USE solution 1 EQUILIBRIUM_PHASES 1 Dolomite 0.0 1.6 Calcite 0.0 0.1 SAVE solution 1 SELECTED_OUTPUT file ex14.sel reset false step USER_PUNCH heading m_Ca m_Mg m_Na umol_As pH 10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+") END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Brine Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03 Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04 -----------------------------Solution composition------------------------------ Elements Molality Moles As 5.000e-08 5.000e-08 C 3.514e-03 3.514e-03 Ca 4.643e-01 4.643e-01 Cl 6.642e+00 6.642e+00 Mg 1.617e-01 1.617e-01 Na 5.402e+00 5.402e+00 S 4.725e-03 4.725e-03 ----------------------------Description of solution---------------------------- pH = 5.350 Charge balance pe = 15.325 Adjusted to redox equilibrium Activity of water = 0.785 Ionic strength = 7.269e+00 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.441e-03 Total CO2 (mol/kg) = 3.514e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.724e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 4 Total H = 1.110158e+02 Total O = 5.553513e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 6.361e-06 4.471e-06 -5.196 -5.350 -0.153 OH- 3.204e-10 1.757e-09 -9.494 -8.755 0.739 H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 As(3) 5.853e-33 H3AsO3 5.852e-33 3.120e-32 -32.233 -31.506 0.727 H2AsO3- 9.010e-37 4.941e-36 -36.045 -35.306 0.739 H4AsO3+ 1.260e-38 6.912e-38 -37.899 -37.160 0.739 HAsO3-2 0.000e+00 0.000e+00 -47.613 -44.657 2.956 AsO3-3 0.000e+00 0.000e+00 -61.659 -55.007 6.652 AsS(OH)(HS)- 0.000e+00 0.000e+00 -301.031 -300.292 0.739 As3S4(HS)2- 0.000e+00 0.000e+00 -893.799 -893.060 0.739 As(5) 5.000e-08 H2AsO4- 4.995e-08 2.739e-07 -7.301 -6.562 0.739 H3AsO4 4.583e-11 2.443e-10 -10.339 -9.612 0.727 HAsO4-2 4.687e-12 4.238e-09 -11.329 -8.373 2.956 AsO4-3 4.733e-22 2.122e-15 -21.325 -14.673 6.652 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.767 -143.040 0.727 C(4) 3.514e-03 CO2 1.068e-03 5.694e-03 -2.971 -2.245 0.727 HCO3- 7.680e-04 4.444e-04 -3.115 -3.352 -0.238 CaHCO3+ 7.345e-04 4.028e-03 -3.134 -2.395 0.739 MgHCO3+ 4.991e-04 2.737e-03 -3.302 -2.563 0.739 NaHCO3 4.428e-04 2.361e-03 -3.354 -2.627 0.727 CaCO3 1.041e-06 5.550e-06 -5.983 -5.256 0.727 MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 NaCO3- 1.495e-07 8.199e-07 -6.825 -6.086 0.739 CO3-2 4.158e-08 4.662e-09 -7.381 -8.331 -0.950 Ca 4.643e-01 Ca+2 4.619e-01 7.106e-01 -0.335 -0.148 0.187 CaSO4 1.601e-03 8.538e-03 -2.796 -2.069 0.727 CaHCO3+ 7.345e-04 4.028e-03 -3.134 -2.395 0.739 CaCO3 1.041e-06 5.550e-06 -5.983 -5.256 0.727 CaHSO4+ 4.078e-08 2.236e-07 -7.390 -6.650 0.739 CaOH+ 3.774e-09 2.069e-08 -8.423 -7.684 0.739 Cl 6.642e+00 Cl- 6.642e+00 3.947e+00 0.822 0.596 -0.226 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 Mg 1.617e-01 Mg+2 1.598e-01 5.263e-01 -0.796 -0.279 0.518 MgSO4 1.394e-03 7.430e-03 -2.856 -2.129 0.727 MgHCO3+ 4.991e-04 2.737e-03 -3.302 -2.563 0.739 MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 MgOH+ 6.115e-08 3.353e-07 -7.214 -6.475 0.739 Na 5.402e+00 Na+ 5.401e+00 9.445e+00 0.732 0.975 0.243 NaSO4- 5.199e-04 2.851e-03 -3.284 -2.545 0.739 NaHCO3 4.428e-04 2.361e-03 -3.354 -2.627 0.727 NaCO3- 1.495e-07 8.199e-07 -6.825 -6.086 0.739 O(0) 9.589e-05 O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -139.978 -139.251 0.727 HS- 0.000e+00 0.000e+00 -141.582 -140.843 0.739 S5-2 0.000e+00 0.000e+00 -144.616 -145.088 -0.473 S4-2 0.000e+00 0.000e+00 -144.765 -145.322 -0.558 S6-2 0.000e+00 0.000e+00 -144.964 -145.374 -0.410 S3-2 0.000e+00 0.000e+00 -148.095 -148.775 -0.680 S2-2 0.000e+00 0.000e+00 -149.208 -150.021 -0.813 S-2 0.000e+00 0.000e+00 -151.367 -148.411 2.956 AsS(OH)(HS)- 0.000e+00 0.000e+00 -301.031 -300.292 0.739 As3S4(HS)2- 0.000e+00 0.000e+00 -893.799 -893.060 0.739 S(6) 4.725e-03 CaSO4 1.601e-03 8.538e-03 -2.796 -2.069 0.727 MgSO4 1.394e-03 7.430e-03 -2.856 -2.129 0.727 SO4-2 1.210e-03 6.022e-05 -2.917 -4.220 -1.303 NaSO4- 5.199e-04 2.851e-03 -3.284 -2.545 0.739 CaHSO4+ 4.078e-08 2.236e-07 -7.390 -6.650 0.739 HSO4- 4.774e-09 2.618e-08 -8.321 -7.582 0.739 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -0.01 -4.37 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Arsenolite -61.32 -62.70 -1.38 As2O3 Artinite -8.32 1.28 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -27.14 -18.91 8.23 As2O5 As2S3(am) -456.06 -500.96 -44.90 As2S3 As_native -80.68 -93.21 -12.53 As Brucite -6.63 10.21 16.84 Mg(OH)2 Ca3(AsO4)2:4w -11.31 -30.21 -18.91 Ca3(AsO4)2:4H2O Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.18 -143.04 -2.86 CH4 Claudetite -61.36 -62.70 -1.34 As2O3 CO2(g) -0.78 -2.24 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O H2(g) -41.35 -44.50 -3.15 H2 H2O(g) -1.62 -0.11 1.51 H2O H2S(g) -138.25 -139.25 -1.00 H2S Halite -0.01 1.57 1.58 NaCl Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 Hydromagnesite -15.89 -24.65 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.58 -8.61 -8.03 MgCO3 Mirabilite -2.21 -3.32 -1.11 Na2SO4:10H2O Nahcolite -1.83 -2.38 -0.55 NaHCO3 Natron -6.12 -7.43 -1.31 Na2CO3:10H2O Nesquehonite -3.31 -8.93 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -454.66 -500.96 -46.30 As2S3 Portlandite -12.46 10.34 22.80 Ca(OH)2 Realgar -178.11 -198.06 -19.94 AsS Sulfur -102.74 -117.76 -15.03 S Thenardite -2.09 -2.27 -0.18 Na2SO4 Thermonatrite -6.61 -6.49 0.12 Na2CO3:H2O Trona -8.17 -8.97 -0.80 NaHCO3:Na2CO3:2H2O ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ PRINT selected_output false EXCHANGE 1 equilibrate with solution 1 X 1.0 SURFACE 1 equilibrate solution 1 Hfo_w 0.07 600. 30. END ------------------------------------------------------- Beginning of initial exchange-composition calculations. ------------------------------------------------------- Exchange 1. X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma NaX 9.355e-01 9.355e-01 9.355e-01 0.000 CaX2 2.199e-02 4.398e-02 4.398e-02 0.000 MgX2 1.028e-02 2.055e-02 2.055e-02 0.000 HX 4.428e-06 4.428e-06 4.428e-06 0.000 ------------------------------------------------------ Beginning of initial surface-composition calculations. ------------------------------------------------------ Surface 1. Hfo 6.234e-02 Surface charge, eq 3.342e-01 sigma, C/m**2 4.729e-02 psi, V -1.841e+00 -F*psi/RT 1.587e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH2+ 6.388e-02 0.913 6.388e-02 -1.195 Hfo_wOH 4.617e-03 0.066 4.616e-03 -2.336 Hfo_wSO4- 6.015e-04 0.009 6.015e-04 -3.221 Hfo_wHAsO4- 5.089e-04 0.007 5.089e-04 -3.293 Hfo_wH2AsO4 2.279e-04 0.003 2.279e-04 -3.642 Hfo_wOHAsO4-3 9.316e-05 0.001 9.316e-05 -4.031 Hfo_wOHSO4-2 6.805e-05 0.001 6.805e-05 -4.167 Hfo_wO- 7.643e-06 0.000 7.643e-06 -5.117 Hfo_wOCa+ 1.165e-13 0.000 1.165e-13 -12.934 Hfo_wOMg+ 8.626e-14 0.000 8.626e-14 -13.064 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ SOLUTION 0 20 x precipitation pH 4.6 pe 4.0 O2(g) -0.7 temp 25. units mmol/kgw Ca .191625 Mg .035797 Na .122668 Cl .133704 C .01096 S .235153 charge EQUILIBRIUM_PHASES 0 Dolomite 0.0 1.6 Calcite 0.0 0.1 CO2(g) -1.5 10. SAVE solution 0 END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 0. 20 x precipitation -----------------------------Solution composition------------------------------ Elements Molality Moles C 1.096e-05 1.096e-05 Ca 1.916e-04 1.916e-04 Cl 1.337e-04 1.337e-04 Mg 3.580e-05 3.580e-05 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 Charge balance ----------------------------Description of solution---------------------------- pH = 4.600 pe = 16.022 Equilibrium with O2(g) Activity of water = 1.000 Ionic strength = 1.035e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.630e-05 Total CO2 (mol/kg) = 1.096e-05 Temperature (deg C) = 25.000 Electrical balance (eq) = 8.174e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 Total O = 5.550769e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 OH- 4.132e-10 3.985e-10 -9.384 -9.400 -0.016 H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 C(4) 1.096e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.015 CaHCO3+ 4.049e-10 3.905e-10 -9.393 -9.408 -0.016 MgHCO3+ 6.905e-11 6.660e-11 -10.161 -10.177 -0.016 NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 CO3-2 4.105e-13 3.559e-13 -12.387 -12.449 -0.062 CaCO3 9.575e-14 9.577e-14 -13.019 -13.019 0.000 MgCO3 1.014e-14 1.014e-14 -13.994 -13.994 0.000 NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 Ca 1.916e-04 Ca+2 1.853e-04 1.606e-04 -3.732 -3.794 -0.062 CaSO4 6.296e-06 6.297e-06 -5.201 -5.201 0.000 CaHSO4+ 9.608e-10 9.267e-10 -9.017 -9.033 -0.016 CaHCO3+ 4.049e-10 3.905e-10 -9.393 -9.408 -0.016 CaOH+ 1.100e-12 1.061e-12 -11.958 -11.974 -0.016 CaCO3 9.575e-14 9.577e-14 -13.019 -13.019 0.000 Cl 1.337e-04 Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 Mg 3.580e-05 Mg+2 3.442e-05 2.986e-05 -4.463 -4.525 -0.062 MgSO4 1.375e-06 1.375e-06 -5.862 -5.862 0.000 MgHCO3+ 6.905e-11 6.660e-11 -10.161 -10.177 -0.016 MgOH+ 4.475e-12 4.316e-12 -11.349 -11.365 -0.016 MgCO3 1.014e-14 1.014e-14 -13.994 -13.994 0.000 Na 1.227e-04 Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 NaSO4- 1.207e-07 1.164e-07 -6.918 -6.934 -0.016 NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 O(0) 5.112e-04 O2 2.556e-04 2.556e-04 -3.592 -3.592 0.000 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -137.238 -137.238 0.000 HS- 0.000e+00 0.000e+00 -139.564 -139.580 -0.016 S5-2 0.000e+00 0.000e+00 -144.517 -144.575 -0.058 S4-2 0.000e+00 0.000e+00 -144.749 -144.809 -0.059 S6-2 0.000e+00 0.000e+00 -144.804 -144.861 -0.057 S-2 0.000e+00 0.000e+00 -147.835 -147.898 -0.063 S3-2 0.000e+00 0.000e+00 -148.201 -148.262 -0.060 S2-2 0.000e+00 0.000e+00 -149.446 -149.508 -0.061 S(6) 2.351e-04 SO4-2 2.268e-04 1.965e-04 -3.644 -3.707 -0.062 CaSO4 6.296e-06 6.297e-06 -5.201 -5.201 0.000 MgSO4 1.375e-06 1.375e-06 -5.862 -5.862 0.000 HSO4- 4.975e-07 4.798e-07 -6.303 -6.319 -0.016 NaSO4- 1.207e-07 1.164e-07 -6.918 -6.934 -0.016 CaHSO4+ 9.608e-10 9.267e-10 -9.017 -9.033 -0.016 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -3.14 -7.50 -4.36 CaSO4 Aragonite -7.91 -16.24 -8.34 CaCO3 Artinite -21.90 -12.30 9.60 MgCO3:Mg(OH)2:3H2O Brucite -12.16 4.68 16.84 Mg(OH)2 Calcite -7.76 -16.24 -8.48 CaCO3 CH4(g) -142.69 -145.55 -2.86 CH4 CO2(g) -3.50 -4.97 -1.47 CO2 Dolomite -16.13 -33.22 -17.09 CaMg(CO3)2 Dolomite(d) -16.68 -33.22 -16.54 CaMg(CO3)2 Epsomite -6.09 -8.23 -2.14 MgSO4:7H2O Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -136.24 -137.24 -1.00 H2S Halite -9.40 -7.82 1.58 NaCl Huntite -37.20 -67.16 -29.97 CaMg3(CO3)4 Hydromagnesite -54.46 -63.22 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -8.94 -16.97 -8.03 MgCO3 Mirabilite -10.45 -11.56 -1.11 Na2SO4:10H2O Nahcolite -10.10 -10.65 -0.55 NaHCO3 Natron -18.99 -20.30 -1.31 Na2CO3:10H2O Nesquehonite -11.35 -16.97 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Portlandite -17.39 5.41 22.80 Ca(OH)2 Sulfur -100.83 -115.85 -15.03 S Thenardite -11.38 -11.56 -0.18 Na2SO4 Thermonatrite -20.43 -20.30 0.12 Na2CO3:H2O Trona -30.16 -30.95 -0.80 NaHCO3:Na2CO3:2H2O ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 0. 20 x precipitation Using pure phase assemblage 0. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04 CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03 Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03 -----------------------------Solution composition------------------------------ Elements Molality Moles C 7.120e-03 7.119e-03 Ca 1.885e-03 1.885e-03 Cl 1.337e-04 1.337e-04 Mg 1.385e-03 1.384e-03 Na 1.227e-04 1.227e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- pH = 7.047 Charge balance pe = 13.575 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 9.629e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.057e-03 Total CO2 (mol/kg) = 7.120e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = 2.210e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110125e+02 Total O = 5.552495e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.234e-07 1.115e-07 -6.909 -6.953 -0.044 H+ 9.814e-08 8.977e-08 -7.008 -7.047 -0.039 H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 C(4) 7.120e-03 HCO3- 5.883e-03 5.333e-03 -2.230 -2.273 -0.043 CO2 1.074e-03 1.077e-03 -2.969 -2.968 0.001 CaHCO3+ 8.950e-05 8.087e-05 -4.048 -4.092 -0.044 MgHCO3+ 6.082e-05 5.496e-05 -4.216 -4.260 -0.044 CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001 CO3-2 4.124e-06 2.786e-06 -5.385 -5.555 -0.170 MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001 NaCO3- 6.351e-09 5.738e-09 -8.197 -8.241 -0.044 Ca 1.885e-03 Ca+2 1.761e-03 1.189e-03 -2.754 -2.925 -0.171 CaHCO3+ 8.950e-05 8.087e-05 -4.048 -4.092 -0.044 CaSO4 2.881e-05 2.887e-05 -4.540 -4.539 0.001 CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001 CaOH+ 2.432e-09 2.198e-09 -8.614 -8.658 -0.044 CaHSO4+ 1.681e-11 1.518e-11 -10.775 -10.819 -0.044 Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 1.385e-03 Mg+2 1.296e-03 8.806e-04 -2.887 -3.055 -0.168 MgHCO3+ 6.082e-05 5.496e-05 -4.216 -4.260 -0.044 MgSO4 2.507e-05 2.513e-05 -4.601 -4.600 0.001 MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 MgOH+ 3.941e-08 3.561e-08 -7.404 -7.448 -0.044 Na 1.227e-04 Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.044 NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001 NaSO4- 7.467e-08 6.747e-08 -7.127 -7.171 -0.044 NaCO3- 6.351e-09 5.738e-09 -8.197 -8.241 -0.044 O(0) 5.112e-04 O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.192 -142.236 -0.044 H2S 0.000e+00 0.000e+00 -142.342 -142.341 0.001 S5-2 0.000e+00 0.000e+00 -144.640 -144.784 -0.144 S4-2 0.000e+00 0.000e+00 -144.867 -145.018 -0.151 S6-2 0.000e+00 0.000e+00 -144.933 -145.070 -0.138 S-2 0.000e+00 0.000e+00 -147.931 -148.107 -0.176 S3-2 0.000e+00 0.000e+00 -148.312 -148.471 -0.159 S2-2 0.000e+00 0.000e+00 -149.552 -149.717 -0.165 S(6) 2.351e-04 SO4-2 1.811e-04 1.217e-04 -3.742 -3.915 -0.173 CaSO4 2.881e-05 2.887e-05 -4.540 -4.539 0.001 MgSO4 2.507e-05 2.513e-05 -4.601 -4.600 0.001 NaSO4- 7.467e-08 6.747e-08 -7.127 -7.171 -0.044 HSO4- 1.176e-09 1.062e-09 -8.930 -8.974 -0.044 CaHSO4+ 1.681e-11 1.518e-11 -10.775 -10.819 -0.044 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -2.48 -6.84 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O Brucite -5.80 11.04 16.84 Mg(OH)2 Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -140.69 -143.55 -2.86 CH4 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.83 -6.97 -2.14 MgSO4:7H2O Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -141.34 -142.34 -1.00 H2S Halite -9.46 -7.87 1.58 NaCl Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 Hydromagnesite -14.64 -23.40 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.58 -8.61 -8.03 MgCO3 Mirabilite -10.71 -11.83 -1.11 Na2SO4:10H2O Nahcolite -5.68 -6.23 -0.55 NaHCO3 Natron -12.16 -13.47 -1.31 Na2CO3:10H2O Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Portlandite -11.63 11.17 22.80 Ca(OH)2 Sulfur -105.93 -120.96 -15.03 S Thenardite -11.65 -11.83 -0.18 Na2SO4 Thermonatrite -13.59 -13.47 0.12 Na2CO3:H2O Trona -18.90 -19.70 -0.80 NaHCO3:Na2CO3:2H2O ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------ PRINT selected_output true ADVECTION cells 1 shifts 200 print_frequency 20 END ------------------------------------ Beginning of advection calculations. ------------------------------------ Beginning of advection time step 1, cumulative pore volumes 1.000000. Beginning of advection time step 2, cumulative pore volumes 2.000000. Beginning of advection time step 3, cumulative pore volumes 3.000000. Beginning of advection time step 4, cumulative pore volumes 4.000000. Beginning of advection time step 5, cumulative pore volumes 5.000000. Beginning of advection time step 6, cumulative pore volumes 6.000000. Beginning of advection time step 7, cumulative pore volumes 7.000000. Beginning of advection time step 8, cumulative pore volumes 8.000000. Beginning of advection time step 9, cumulative pore volumes 9.000000. Beginning of advection time step 10, cumulative pore volumes 10.000000. Beginning of advection time step 11, cumulative pore volumes 11.000000. Beginning of advection time step 12, cumulative pore volumes 12.000000. Beginning of advection time step 13, cumulative pore volumes 13.000000. Beginning of advection time step 14, cumulative pore volumes 14.000000. Beginning of advection time step 15, cumulative pore volumes 15.000000. Beginning of advection time step 16, cumulative pore volumes 16.000000. Beginning of advection time step 17, cumulative pore volumes 17.000000. Beginning of advection time step 18, cumulative pore volumes 18.000000. Beginning of advection time step 19, cumulative pore volumes 19.000000. Beginning of advection time step 20, cumulative pore volumes 20.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite 0.00 -8.48 -8.48 5.212e-02 5.085e-02 -1.272e-03 Dolomite 0.00 -17.09 -17.09 1.576e+00 1.575e+00 -1.774e-04 ------------------------------Surface composition------------------------------ Hfo -2.907e-03 Surface charge, eq -1.559e-02 sigma, C/m**2 -5.497e-02 psi, V 2.140e+00 -F*psi/RT 8.498e+00 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 5.310e-02 0.759 5.310e-02 -1.275 Hfo_wO- 8.255e-03 0.118 8.256e-03 -2.083 Hfo_wOH2+ 7.823e-03 0.112 7.824e-03 -2.107 Hfo_wOHAsO4-3 8.244e-04 0.012 8.245e-04 -3.084 Hfo_wOHSO4-2 6.801e-07 0.000 6.802e-07 -6.167 Hfo_wHAsO4- 4.008e-07 0.000 4.008e-07 -6.397 Hfo_wSO4- 5.024e-08 0.000 5.024e-08 -7.299 Hfo_wH2AsO4 1.911e-09 0.000 1.911e-09 -8.719 Hfo_wOCa+ 4.391e-12 0.000 4.391e-12 -11.357 Hfo_wOMg+ 3.252e-12 0.000 3.252e-12 -11.488 Hfo_wH2AsO3 3.953e-34 0.000 3.953e-34 -33.403 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma NaX 6.110e-01 6.110e-01 6.110e-01 0.000 CaX2 1.325e-01 2.651e-01 2.651e-01 0.000 MgX2 6.194e-02 1.239e-01 1.239e-01 0.000 HX 6.196e-07 6.196e-07 6.196e-07 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 1.542e-07 1.542e-07 C 8.747e-03 8.746e-03 Ca 1.972e-05 1.972e-05 Cl 1.337e-04 1.337e-04 Mg 1.279e-05 1.279e-05 Na 9.850e-03 9.850e-03 S 2.350e-04 2.350e-04 ----------------------------Description of solution---------------------------- pH = 9.051 Charge balance pe = 11.571 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.065e-02 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 9.399e-03 Total CO2 (mol/kg) = 8.747e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -8.721e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44 Iterations = 13 Total H = 1.110124e+02 Total O = 5.552983e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.251e-05 1.125e-05 -4.903 -4.949 -0.046 H+ 9.756e-10 8.892e-10 -9.011 -9.051 -0.040 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 As(3) 5.452e-38 H3AsO3 2.889e-38 2.896e-38 -37.539 -37.538 0.001 H2AsO3- 2.563e-38 2.305e-38 -37.591 -37.637 -0.046 HAsO3-2 0.000e+00 0.000e+00 -43.102 -43.286 -0.184 H4AsO3+ 0.000e+00 0.000e+00 -46.848 -46.894 -0.046 AsO3-3 0.000e+00 0.000e+00 -49.521 -49.935 -0.414 AsS(OH)(HS)- 0.000e+00 0.000e+00 -316.805 -316.851 -0.046 As3S4(HS)2- 0.000e+00 0.000e+00 -950.407 -950.453 -0.046 As(5) 1.542e-07 HAsO4-2 1.521e-07 9.955e-08 -6.818 -7.002 -0.184 H2AsO4- 1.423e-09 1.280e-09 -8.847 -8.893 -0.046 AsO4-3 6.505e-10 2.506e-10 -9.187 -9.601 -0.414 H3AsO4 2.265e-16 2.270e-16 -15.645 -15.644 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.426 -145.425 0.001 C(4) 8.747e-03 HCO3- 8.041e-03 7.259e-03 -2.095 -2.139 -0.044 CO3-2 5.765e-04 3.828e-04 -3.239 -3.417 -0.178 NaCO3- 6.950e-05 6.252e-05 -4.158 -4.204 -0.046 NaHCO3 3.571e-05 3.580e-05 -4.447 -4.446 0.001 CO2 1.448e-05 1.452e-05 -4.839 -4.838 0.001 CaCO3 5.536e-06 5.550e-06 -5.257 -5.256 0.001 MgCO3 2.336e-06 2.341e-06 -5.632 -5.631 0.001 CaHCO3+ 8.907e-07 8.011e-07 -6.050 -6.096 -0.046 MgHCO3+ 6.052e-07 5.444e-07 -6.218 -6.264 -0.046 Ca 1.972e-05 Ca+2 1.304e-05 8.653e-06 -4.885 -5.063 -0.178 CaCO3 5.536e-06 5.550e-06 -5.257 -5.256 0.001 CaHCO3+ 8.907e-07 8.011e-07 -6.050 -6.096 -0.046 CaSO4 2.584e-07 2.590e-07 -6.588 -6.587 0.001 CaOH+ 1.795e-09 1.614e-09 -8.746 -8.792 -0.046 CaHSO4+ 1.500e-15 1.349e-15 -14.824 -14.870 -0.046 Cl 1.337e-04 Cl- 1.337e-04 1.200e-04 -3.874 -3.921 -0.047 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.396 -44.394 0.001 Mg 1.279e-05 Mg+2 9.592e-06 6.409e-06 -5.018 -5.193 -0.175 MgCO3 2.336e-06 2.341e-06 -5.632 -5.631 0.001 MgHCO3+ 6.052e-07 5.444e-07 -6.218 -6.264 -0.046 MgSO4 2.249e-07 2.254e-07 -6.648 -6.647 0.001 MgOH+ 2.909e-08 2.616e-08 -7.536 -7.582 -0.046 Na 9.850e-03 Na+ 9.738e-03 8.769e-03 -2.012 -2.057 -0.045 NaCO3- 6.950e-05 6.252e-05 -4.158 -4.204 -0.046 NaHCO3 3.571e-05 3.580e-05 -4.447 -4.446 0.001 NaSO4- 7.331e-06 6.594e-06 -5.135 -5.181 -0.046 O(0) 5.112e-04 O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -144.104 -144.150 -0.046 S5-2 0.000e+00 0.000e+00 -144.544 -144.694 -0.149 S4-2 0.000e+00 0.000e+00 -144.771 -144.928 -0.157 S6-2 0.000e+00 0.000e+00 -144.837 -144.980 -0.143 H2S 0.000e+00 0.000e+00 -146.260 -146.259 0.001 S-2 0.000e+00 0.000e+00 -147.833 -148.017 -0.184 S3-2 0.000e+00 0.000e+00 -148.215 -148.381 -0.165 S2-2 0.000e+00 0.000e+00 -149.454 -149.627 -0.172 AsS(OH)(HS)- 0.000e+00 0.000e+00 -316.805 -316.851 -0.046 As3S4(HS)2- 0.000e+00 0.000e+00 -950.407 -950.453 -0.046 S(6) 2.350e-04 SO4-2 2.272e-04 1.500e-04 -3.644 -3.824 -0.180 NaSO4- 7.331e-06 6.594e-06 -5.135 -5.181 -0.046 CaSO4 2.584e-07 2.590e-07 -6.588 -6.587 0.001 MgSO4 2.249e-07 2.254e-07 -6.648 -6.647 0.001 HSO4- 1.442e-11 1.297e-11 -10.841 -10.887 -0.046 CaHSO4+ 1.500e-15 1.349e-15 -14.824 -14.870 -0.046 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -4.53 -8.89 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Arsenolite -73.70 -75.08 -1.38 As2O3 Artinite -5.30 4.30 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -39.52 -31.29 8.23 As2O5 As2S3(am) -489.78 -534.68 -44.90 As2S3 As_native -86.87 -99.40 -12.53 As Brucite -3.93 12.91 16.84 Mg(OH)2 Ca3(AsO4)2:4w -15.49 -34.39 -18.91 Ca3(AsO4)2:4H2O Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -142.57 -145.43 -2.86 CH4 Claudetite -73.74 -75.08 -1.34 As2O3 CO2(g) -3.37 -4.84 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -6.88 -9.02 -2.14 MgSO4:7H2O Gypsum -4.31 -8.89 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -145.26 -146.26 -1.00 H2S Halite -7.56 -5.98 1.58 NaCl Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 Hydromagnesite -12.77 -21.53 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.58 -8.61 -8.03 MgCO3 Mirabilite -6.83 -7.94 -1.11 Na2SO4:10H2O Nahcolite -3.65 -4.20 -0.55 NaHCO3 Natron -6.22 -7.53 -1.31 Na2CO3:10H2O Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -488.38 -534.68 -46.30 As2S3 Portlandite -9.76 13.04 22.80 Ca(OH)2 Realgar -191.42 -211.36 -19.94 AsS Sulfur -109.85 -124.87 -15.03 S Thenardite -7.76 -7.94 -0.18 Na2SO4 Thermonatrite -7.66 -7.53 0.12 Na2CO3:H2O Trona -10.93 -11.73 -0.80 NaHCO3:Na2CO3:2H2O Beginning of advection time step 21, cumulative pore volumes 21.000000. Beginning of advection time step 22, cumulative pore volumes 22.000000. Beginning of advection time step 23, cumulative pore volumes 23.000000. Beginning of advection time step 24, cumulative pore volumes 24.000000. Beginning of advection time step 25, cumulative pore volumes 25.000000. Beginning of advection time step 26, cumulative pore volumes 26.000000. Beginning of advection time step 27, cumulative pore volumes 27.000000. Beginning of advection time step 28, cumulative pore volumes 28.000000. Beginning of advection time step 29, cumulative pore volumes 29.000000. Beginning of advection time step 30, cumulative pore volumes 30.000000. Beginning of advection time step 31, cumulative pore volumes 31.000000. Beginning of advection time step 32, cumulative pore volumes 32.000000. Beginning of advection time step 33, cumulative pore volumes 33.000000. Beginning of advection time step 34, cumulative pore volumes 34.000000. Beginning of advection time step 35, cumulative pore volumes 35.000000. Beginning of advection time step 36, cumulative pore volumes 36.000000. Beginning of advection time step 37, cumulative pore volumes 37.000000. Beginning of advection time step 38, cumulative pore volumes 38.000000. Beginning of advection time step 39, cumulative pore volumes 39.000000. Beginning of advection time step 40, cumulative pore volumes 40.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite 0.00 -8.48 -8.48 2.832e-02 2.720e-02 -1.117e-03 Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 -5.221e-05 ------------------------------Surface composition------------------------------ Hfo -1.480e-03 Surface charge, eq -7.936e-03 sigma, C/m**2 -3.318e-02 psi, V 1.291e+00 -F*psi/RT 3.638e+00 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 5.308e-02 0.758 5.308e-02 -1.275 Hfo_wOH2+ 8.547e-03 0.122 8.548e-03 -2.068 Hfo_wO- 7.550e-03 0.108 7.551e-03 -2.122 Hfo_wOHAsO4-3 8.229e-04 0.012 8.229e-04 -3.085 Hfo_wOHSO4-2 3.772e-06 0.000 3.772e-06 -5.423 Hfo_wHAsO4- 4.779e-07 0.000 4.779e-07 -6.321 Hfo_wSO4- 3.045e-07 0.000 3.046e-07 -6.516 Hfo_wH2AsO4 2.490e-09 0.000 2.490e-09 -8.604 Hfo_wOCa+ 1.877e-12 0.000 1.877e-12 -11.727 Hfo_wOMg+ 1.390e-12 0.000 1.390e-12 -11.857 Hfo_wH2AsO3 5.152e-34 0.000 5.152e-34 -33.288 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma NaX 4.267e-01 4.267e-01 4.267e-01 0.000 CaX2 1.954e-01 3.907e-01 3.907e-01 0.000 MgX2 9.130e-02 1.826e-01 1.826e-01 0.000 HX 1.203e-06 1.203e-06 1.203e-06 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 3.060e-08 3.059e-08 C 8.341e-03 8.341e-03 Ca 4.111e-05 4.111e-05 Cl 1.337e-04 1.337e-04 Mg 2.852e-05 2.851e-05 Na 8.966e-03 8.965e-03 S 2.347e-04 2.347e-04 ----------------------------Description of solution---------------------------- pH = 8.644 Charge balance pe = 11.978 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 9.555e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 8.564e-03 Total CO2 (mol/kg) = 8.341e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -6.232e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.34 Iterations = 11 Total H = 1.110124e+02 Total O = 5.552861e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 4.877e-06 4.408e-06 -5.312 -5.356 -0.044 H+ 2.481e-09 2.270e-09 -8.605 -8.644 -0.039 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 As(3) 5.069e-38 H3AsO3 3.767e-38 3.775e-38 -37.424 -37.423 0.001 H2AsO3- 1.302e-38 1.177e-38 -37.885 -37.929 -0.044 HAsO3-2 0.000e+00 0.000e+00 -43.810 -43.985 -0.176 H4AsO3+ 0.000e+00 0.000e+00 -46.328 -46.372 -0.044 AsO3-3 0.000e+00 0.000e+00 -50.646 -51.041 -0.395 AsS(OH)(HS)- 0.000e+00 0.000e+00 -315.455 -315.499 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -945.541 -945.585 -0.044 As(5) 3.060e-08 HAsO4-2 2.983e-08 1.991e-08 -7.525 -7.701 -0.176 H2AsO4- 7.228e-10 6.533e-10 -9.141 -9.185 -0.044 AsO4-3 4.875e-11 1.963e-11 -10.312 -10.707 -0.395 H3AsO4 2.953e-16 2.959e-16 -15.530 -15.529 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -145.019 -145.018 0.001 C(4) 8.341e-03 HCO3- 8.013e-03 7.267e-03 -2.096 -2.139 -0.042 CO3-2 2.219e-04 1.501e-04 -3.654 -3.824 -0.170 CO2 3.702e-05 3.711e-05 -4.432 -4.431 0.001 NaHCO3 3.284e-05 3.292e-05 -4.484 -4.483 0.001 NaCO3- 2.491e-05 2.251e-05 -4.604 -4.648 -0.044 CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001 MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 CaHCO3+ 2.263e-06 2.045e-06 -5.645 -5.689 -0.044 MgHCO3+ 1.538e-06 1.390e-06 -5.813 -5.857 -0.044 Ca 4.111e-05 Ca+2 3.264e-05 2.207e-05 -4.486 -4.656 -0.170 CaCO3 5.537e-06 5.550e-06 -5.257 -5.256 0.001 CaHCO3+ 2.263e-06 2.045e-06 -5.645 -5.689 -0.044 CaSO4 6.701e-07 6.716e-07 -6.174 -6.173 0.001 CaOH+ 1.784e-09 1.613e-09 -8.749 -8.792 -0.044 CaHSO4+ 9.883e-15 8.933e-15 -14.005 -14.049 -0.044 Cl 1.337e-04 Cl- 1.337e-04 1.207e-04 -3.874 -3.918 -0.045 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 2.852e-05 Mg+2 2.403e-05 1.635e-05 -4.619 -4.787 -0.167 MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 MgHCO3+ 1.538e-06 1.390e-06 -5.813 -5.857 -0.044 MgSO4 5.832e-07 5.845e-07 -6.234 -6.233 0.001 MgOH+ 2.891e-08 2.613e-08 -7.539 -7.583 -0.044 Na 8.966e-03 Na+ 8.901e-03 8.054e-03 -2.051 -2.094 -0.043 NaHCO3 3.284e-05 3.292e-05 -4.484 -4.483 0.001 NaCO3- 2.491e-05 2.251e-05 -4.604 -4.648 -0.044 NaSO4- 6.812e-06 6.158e-06 -5.167 -5.211 -0.044 O(0) 5.112e-04 O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -143.691 -143.735 -0.044 S5-2 0.000e+00 0.000e+00 -144.543 -144.686 -0.144 S4-2 0.000e+00 0.000e+00 -144.770 -144.920 -0.151 S6-2 0.000e+00 0.000e+00 -144.835 -144.972 -0.137 H2S 0.000e+00 0.000e+00 -145.438 -145.438 0.001 S-2 0.000e+00 0.000e+00 -147.834 -148.009 -0.176 S3-2 0.000e+00 0.000e+00 -148.215 -148.373 -0.158 S2-2 0.000e+00 0.000e+00 -149.455 -149.619 -0.165 AsS(OH)(HS)- 0.000e+00 0.000e+00 -315.455 -315.499 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -945.541 -945.585 -0.044 S(6) 2.347e-04 SO4-2 2.266e-04 1.525e-04 -3.645 -3.817 -0.172 NaSO4- 6.812e-06 6.158e-06 -5.167 -5.211 -0.044 CaSO4 6.701e-07 6.716e-07 -6.174 -6.173 0.001 MgSO4 5.832e-07 5.845e-07 -6.234 -6.233 0.001 HSO4- 3.725e-11 3.367e-11 -10.429 -10.473 -0.044 CaHSO4+ 9.883e-15 8.933e-15 -14.005 -14.049 -0.044 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -4.11 -8.47 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Arsenolite -73.47 -74.85 -1.38 As2O3 Artinite -5.71 3.89 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -39.29 -31.06 8.23 As2O5 As2S3(am) -487.08 -531.98 -44.90 As2S3 As_native -86.76 -99.29 -12.53 As Brucite -4.34 12.50 16.84 Mg(OH)2 Ca3(AsO4)2:4w -16.48 -35.38 -18.91 Ca3(AsO4)2:4H2O Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -142.16 -145.02 -2.86 CH4 Claudetite -73.51 -74.85 -1.34 As2O3 CO2(g) -2.96 -4.43 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -6.46 -8.60 -2.14 MgSO4:7H2O Gypsum -3.89 -8.47 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -144.44 -145.44 -1.00 H2S Halite -7.59 -6.01 1.58 NaCl Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 Hydromagnesite -13.18 -21.94 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.58 -8.61 -8.03 MgCO3 Mirabilite -6.89 -8.01 -1.11 Na2SO4:10H2O Nahcolite -3.68 -4.23 -0.55 NaHCO3 Natron -6.70 -8.01 -1.31 Na2CO3:10H2O Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -485.68 -531.98 -46.30 As2S3 Portlandite -10.17 12.63 22.80 Ca(OH)2 Realgar -190.48 -210.42 -19.94 AsS Sulfur -109.03 -124.05 -15.03 S Thenardite -7.83 -8.00 -0.18 Na2SO4 Thermonatrite -8.14 -8.01 0.12 Na2CO3:H2O Trona -11.45 -12.24 -0.80 NaHCO3:Na2CO3:2H2O Beginning of advection time step 41, cumulative pore volumes 41.000000. Beginning of advection time step 42, cumulative pore volumes 42.000000. Beginning of advection time step 43, cumulative pore volumes 43.000000. Beginning of advection time step 44, cumulative pore volumes 44.000000. Beginning of advection time step 45, cumulative pore volumes 45.000000. Beginning of advection time step 46, cumulative pore volumes 46.000000. Beginning of advection time step 47, cumulative pore volumes 47.000000. Beginning of advection time step 48, cumulative pore volumes 48.000000. Beginning of advection time step 49, cumulative pore volumes 49.000000. Beginning of advection time step 50, cumulative pore volumes 50.000000. Beginning of advection time step 51, cumulative pore volumes 51.000000. Beginning of advection time step 52, cumulative pore volumes 52.000000. Beginning of advection time step 53, cumulative pore volumes 53.000000. Beginning of advection time step 54, cumulative pore volumes 54.000000. Beginning of advection time step 55, cumulative pore volumes 55.000000. Beginning of advection time step 56, cumulative pore volumes 56.000000. Beginning of advection time step 57, cumulative pore volumes 57.000000. Beginning of advection time step 58, cumulative pore volumes 58.000000. Beginning of advection time step 59, cumulative pore volumes 59.000000. Beginning of advection time step 60, cumulative pore volumes 60.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite 0.00 -8.48 -8.48 7.030e-03 6.028e-03 -1.002e-03 Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 1.267e-05 ------------------------------Surface composition------------------------------ Hfo -2.886e-04 Surface charge, eq -1.547e-03 sigma, C/m**2 -7.102e-03 psi, V 2.764e-01 -F*psi/RT 1.318e+00 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 5.296e-02 0.757 5.296e-02 -1.276 Hfo_wOH2+ 9.213e-03 0.132 9.213e-03 -2.036 Hfo_wO- 6.974e-03 0.100 6.975e-03 -2.156 Hfo_wOHAsO4-3 8.225e-04 0.012 8.226e-04 -3.085 Hfo_wOHSO4-2 2.832e-05 0.000 2.833e-05 -4.548 Hfo_wSO4- 2.470e-06 0.000 2.470e-06 -5.607 Hfo_wHAsO4- 5.574e-07 0.000 5.574e-07 -6.254 Hfo_wH2AsO4 3.138e-09 0.000 3.138e-09 -8.503 Hfo_wOCa+ 6.903e-13 0.000 6.904e-13 -12.161 Hfo_wOMg+ 5.113e-13 0.000 5.114e-13 -12.291 Hfo_wH2AsO3 6.492e-34 0.000 6.492e-34 -33.188 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma NaX 2.571e-01 2.571e-01 2.571e-01 0.000 CaX2 2.531e-01 5.063e-01 5.063e-01 0.000 MgX2 1.183e-01 2.366e-01 2.366e-01 0.000 HX 2.343e-06 2.343e-06 2.343e-06 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 4.506e-09 4.505e-09 C 8.097e-03 8.096e-03 Ca 1.123e-04 1.123e-04 Cl 1.337e-04 1.337e-04 Mg 8.089e-05 8.089e-05 Na 8.229e-03 8.229e-03 S 2.318e-04 2.318e-04 ----------------------------Description of solution---------------------------- pH = 8.170 Charge balance pe = 12.453 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 9.032e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 8.078e-03 Total CO2 (mol/kg) = 8.097e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -5.959e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.35 Iterations = 11 Total H = 1.110124e+02 Total O = 5.552787e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.632e-06 1.479e-06 -5.787 -5.830 -0.043 H+ 7.382e-09 6.767e-09 -8.132 -8.170 -0.038 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 As(3) 5.308e-38 H3AsO3 4.758e-38 4.768e-38 -37.323 -37.322 0.001 H2AsO3- 5.505e-39 4.988e-39 -38.259 -38.302 -0.043 HAsO3-2 0.000e+00 0.000e+00 -44.661 -44.832 -0.171 H4AsO3+ 0.000e+00 0.000e+00 -45.753 -45.796 -0.043 AsO3-3 0.000e+00 0.000e+00 -51.977 -52.363 -0.385 AsS(OH)(HS)- 0.000e+00 0.000e+00 -313.942 -313.985 -0.043 As3S4(HS)2- 0.000e+00 0.000e+00 -940.051 -940.093 -0.043 As(5) 4.506e-09 HAsO4-2 4.198e-09 2.830e-09 -8.377 -8.548 -0.171 H2AsO4- 3.055e-10 2.768e-10 -9.515 -9.558 -0.043 AsO4-3 2.274e-12 9.362e-13 -11.643 -12.029 -0.385 H3AsO4 3.729e-16 3.737e-16 -15.428 -15.427 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -144.551 -144.551 0.001 C(4) 8.097e-03 HCO3- 7.859e-03 7.144e-03 -2.105 -2.146 -0.041 CO2 1.085e-04 1.087e-04 -3.965 -3.964 0.001 CO3-2 7.251e-05 4.951e-05 -4.140 -4.305 -0.166 NaHCO3 2.977e-05 2.983e-05 -4.526 -4.525 0.001 NaCO3- 7.555e-06 6.846e-06 -5.122 -5.165 -0.043 CaHCO3+ 6.728e-06 6.097e-06 -5.172 -5.215 -0.043 CaCO3 5.538e-06 5.550e-06 -5.257 -5.256 0.001 MgHCO3+ 4.572e-06 4.143e-06 -5.340 -5.383 -0.043 MgCO3 2.337e-06 2.341e-06 -5.631 -5.631 0.001 Ca 1.123e-04 Ca+2 9.805e-05 6.691e-05 -4.009 -4.175 -0.166 CaHCO3+ 6.728e-06 6.097e-06 -5.172 -5.215 -0.043 CaCO3 5.538e-06 5.550e-06 -5.257 -5.256 0.001 CaSO4 2.008e-06 2.013e-06 -5.697 -5.696 0.001 CaOH+ 1.810e-09 1.640e-09 -8.742 -8.785 -0.043 CaHSO4+ 8.806e-14 7.979e-14 -13.055 -13.098 -0.043 Cl 1.337e-04 Cl- 1.337e-04 1.210e-04 -3.874 -3.917 -0.044 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 8.089e-05 Mg+2 7.221e-05 4.956e-05 -4.141 -4.305 -0.163 MgHCO3+ 4.572e-06 4.143e-06 -5.340 -5.383 -0.043 MgCO3 2.337e-06 2.341e-06 -5.631 -5.631 0.001 MgSO4 1.748e-06 1.752e-06 -5.757 -5.757 0.001 MgOH+ 2.934e-08 2.658e-08 -7.533 -7.575 -0.043 Na 8.229e-03 Na+ 8.186e-03 7.425e-03 -2.087 -2.129 -0.042 NaHCO3 2.977e-05 2.983e-05 -4.526 -4.525 0.001 NaCO3- 7.555e-06 6.846e-06 -5.122 -5.165 -0.043 NaSO4- 6.192e-06 5.611e-06 -5.208 -5.251 -0.043 O(0) 5.112e-04 O2 2.556e-04 2.561e-04 -3.592 -3.592 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -143.223 -143.266 -0.043 H2S 0.000e+00 0.000e+00 -144.495 -144.494 0.001 S5-2 0.000e+00 0.000e+00 -144.550 -144.691 -0.141 S4-2 0.000e+00 0.000e+00 -144.778 -144.925 -0.148 S6-2 0.000e+00 0.000e+00 -144.843 -144.977 -0.135 S-2 0.000e+00 0.000e+00 -147.843 -148.014 -0.171 S3-2 0.000e+00 0.000e+00 -148.223 -148.378 -0.155 S2-2 0.000e+00 0.000e+00 -149.463 -149.624 -0.161 AsS(OH)(HS)- 0.000e+00 0.000e+00 -313.942 -313.985 -0.043 As3S4(HS)2- 0.000e+00 0.000e+00 -940.051 -940.093 -0.043 S(6) 2.318e-04 SO4-2 2.219e-04 1.508e-04 -3.654 -3.822 -0.168 NaSO4- 6.192e-06 5.611e-06 -5.208 -5.251 -0.043 CaSO4 2.008e-06 2.013e-06 -5.697 -5.696 0.001 MgSO4 1.748e-06 1.752e-06 -5.757 -5.757 0.001 HSO4- 1.095e-10 9.919e-11 -9.961 -10.004 -0.043 CaHSO4+ 8.806e-14 7.979e-14 -13.055 -13.098 -0.043 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -3.64 -8.00 -4.36 CaSO4 Aragonite -0.14 -8.48 -8.34 CaCO3 Arsenolite -73.26 -74.64 -1.38 As2O3 Artinite -6.18 3.42 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -39.08 -30.85 8.23 As2O5 As2S3(am) -484.05 -528.95 -44.90 As2S3 As_native -86.66 -99.19 -12.53 As Brucite -4.81 12.03 16.84 Mg(OH)2 Ca3(AsO4)2:4w -17.68 -36.58 -18.91 Ca3(AsO4)2:4H2O Calcite 0.00 -8.48 -8.48 CaCO3 CH4(g) -141.69 -144.55 -2.86 CH4 Claudetite -73.30 -74.64 -1.34 As2O3 CO2(g) -2.50 -3.96 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -5.99 -8.13 -2.14 MgSO4:7H2O Gypsum -3.42 -8.00 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -143.50 -144.49 -1.00 H2S Halite -7.63 -6.05 1.58 NaCl Huntite -4.34 -34.31 -29.97 CaMg3(CO3)4 Hydromagnesite -13.65 -22.41 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.58 -8.61 -8.03 MgCO3 Mirabilite -6.97 -8.08 -1.11 Na2SO4:10H2O Nahcolite -3.73 -4.28 -0.55 NaHCO3 Natron -7.25 -8.57 -1.31 Na2CO3:10H2O Nesquehonite -2.99 -8.61 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -482.65 -528.95 -46.30 As2S3 Portlandite -10.64 12.16 22.80 Ca(OH)2 Realgar -189.44 -209.38 -19.94 AsS Sulfur -108.08 -123.11 -15.03 S Thenardite -7.90 -8.08 -0.18 Na2SO4 Thermonatrite -8.69 -8.56 0.12 Na2CO3:H2O Trona -12.04 -12.84 -0.80 NaHCO3:Na2CO3:2H2O Beginning of advection time step 61, cumulative pore volumes 61.000000. Beginning of advection time step 62, cumulative pore volumes 62.000000. Beginning of advection time step 63, cumulative pore volumes 63.000000. Beginning of advection time step 64, cumulative pore volumes 64.000000. Beginning of advection time step 65, cumulative pore volumes 65.000000. Beginning of advection time step 66, cumulative pore volumes 66.000000. Beginning of advection time step 67, cumulative pore volumes 67.000000. Beginning of advection time step 68, cumulative pore volumes 68.000000. Beginning of advection time step 69, cumulative pore volumes 69.000000. Beginning of advection time step 70, cumulative pore volumes 70.000000. Beginning of advection time step 71, cumulative pore volumes 71.000000. Beginning of advection time step 72, cumulative pore volumes 72.000000. Beginning of advection time step 73, cumulative pore volumes 73.000000. Beginning of advection time step 74, cumulative pore volumes 74.000000. Beginning of advection time step 75, cumulative pore volumes 75.000000. Beginning of advection time step 76, cumulative pore volumes 76.000000. Beginning of advection time step 77, cumulative pore volumes 77.000000. Beginning of advection time step 78, cumulative pore volumes 78.000000. Beginning of advection time step 79, cumulative pore volumes 79.000000. Beginning of advection time step 80, cumulative pore volumes 80.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04 ------------------------------Surface composition------------------------------ Hfo 9.677e-04 Surface charge, eq 5.188e-03 sigma, C/m**2 2.356e-02 psi, V -9.170e-01 -F*psi/RT 3.997e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 5.250e-02 0.750 5.251e-02 -1.280 Hfo_wOH2+ 1.019e-02 0.146 1.019e-02 -1.992 Hfo_wO- 6.199e-03 0.089 6.199e-03 -2.208 Hfo_wOHAsO4-3 8.223e-04 0.012 8.224e-04 -3.085 Hfo_wOHSO4-2 2.636e-04 0.004 2.636e-04 -3.579 Hfo_wSO4- 2.564e-05 0.000 2.564e-05 -4.591 Hfo_wHAsO4- 6.933e-07 0.000 6.933e-07 -6.159 Hfo_wH2AsO4 4.353e-09 0.000 4.353e-09 -8.361 Hfo_wOCa+ 2.176e-13 0.000 2.176e-13 -12.662 Hfo_wOMg+ 1.711e-13 0.000 1.712e-13 -12.767 Hfo_wH2AsO3 9.007e-34 0.000 9.007e-34 -33.045 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma CaX2 2.972e-01 5.944e-01 5.944e-01 0.000 MgX2 1.475e-01 2.950e-01 2.950e-01 0.000 NaX 1.106e-01 1.106e-01 1.106e-01 0.000 HX 4.756e-06 4.756e-06 4.756e-06 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 5.470e-10 5.469e-10 C 7.720e-03 7.720e-03 Ca 4.118e-04 4.117e-04 Cl 1.337e-04 1.337e-04 Mg 3.198e-04 3.198e-04 Na 6.400e-03 6.399e-03 S 2.072e-04 2.072e-04 ----------------------------Description of solution---------------------------- pH = 7.604 Charge balance pe = 13.018 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 8.663e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 7.379e-03 Total CO2 (mol/kg) = 7.720e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -6.390e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.41 Iterations = 13 Total H = 1.110123e+02 Total O = 5.552664e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 4.429e-07 4.020e-07 -6.354 -6.396 -0.042 H+ 2.712e-08 2.490e-08 -7.567 -7.604 -0.037 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 As(3) 6.868e-38 H3AsO3 6.659e-38 6.672e-38 -37.177 -37.176 0.001 H2AsO3- 2.090e-39 1.897e-39 -38.680 -38.722 -0.042 H4AsO3+ 0.000e+00 0.000e+00 -45.043 -45.085 -0.042 HAsO3-2 0.000e+00 0.000e+00 -45.650 -45.818 -0.168 AsO3-3 0.000e+00 0.000e+00 -53.536 -53.914 -0.378 AsS(OH)(HS)- 0.000e+00 0.000e+00 -312.228 -312.270 -0.042 As3S4(HS)2- 0.000e+00 0.000e+00 -933.774 -933.816 -0.042 As(5) 5.470e-10 HAsO4-2 4.309e-10 2.926e-10 -9.366 -9.534 -0.168 H2AsO4- 1.160e-10 1.053e-10 -9.936 -9.978 -0.042 AsO4-3 6.288e-14 2.631e-14 -13.202 -13.580 -0.378 H3AsO4 5.219e-16 5.230e-16 -15.282 -15.282 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -144.019 -144.018 0.001 C(4) 7.720e-03 HCO3- 7.261e-03 6.611e-03 -2.139 -2.180 -0.041 CO2 3.694e-04 3.702e-04 -3.432 -3.432 0.001 CaHCO3+ 2.398e-05 2.177e-05 -4.620 -4.662 -0.042 NaHCO3 2.149e-05 2.153e-05 -4.668 -4.667 0.001 CO3-2 1.812e-05 1.245e-05 -4.742 -4.905 -0.163 MgHCO3+ 1.730e-05 1.571e-05 -4.762 -4.804 -0.042 CaCO3 5.375e-06 5.385e-06 -5.270 -5.269 0.001 MgCO3 2.408e-06 2.413e-06 -5.618 -5.617 0.001 NaCO3- 1.479e-06 1.343e-06 -5.830 -5.872 -0.042 Ca 4.118e-04 Ca+2 3.757e-04 2.581e-04 -3.425 -3.588 -0.163 CaHCO3+ 2.398e-05 2.177e-05 -4.620 -4.662 -0.042 CaSO4 6.687e-06 6.700e-06 -5.175 -5.174 0.001 CaCO3 5.375e-06 5.385e-06 -5.270 -5.269 0.001 CaOH+ 1.895e-09 1.720e-09 -8.722 -8.764 -0.042 CaHSO4+ 1.077e-12 9.772e-13 -11.968 -12.010 -0.042 Cl 1.337e-04 Cl- 1.337e-04 1.212e-04 -3.874 -3.917 -0.043 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 3.198e-04 Mg+2 2.939e-04 2.030e-04 -3.532 -3.692 -0.161 MgHCO3+ 1.730e-05 1.571e-05 -4.762 -4.804 -0.042 MgSO4 6.180e-06 6.192e-06 -5.209 -5.208 0.001 MgCO3 2.408e-06 2.413e-06 -5.618 -5.617 0.001 MgOH+ 3.261e-08 2.960e-08 -7.487 -7.529 -0.042 Na 6.400e-03 Na+ 6.373e-03 5.791e-03 -2.196 -2.237 -0.042 NaHCO3 2.149e-05 2.153e-05 -4.668 -4.667 0.001 NaSO4- 4.160e-06 3.776e-06 -5.381 -5.423 -0.042 NaCO3- 1.479e-06 1.343e-06 -5.830 -5.872 -0.042 O(0) 5.112e-04 O2 2.556e-04 2.561e-04 -3.592 -3.592 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.722 -142.764 -0.042 H2S 0.000e+00 0.000e+00 -143.427 -143.426 0.001 S5-2 0.000e+00 0.000e+00 -144.617 -144.755 -0.139 S4-2 0.000e+00 0.000e+00 -144.844 -144.989 -0.145 S6-2 0.000e+00 0.000e+00 -144.908 -145.041 -0.133 S-2 0.000e+00 0.000e+00 -147.910 -148.078 -0.168 S3-2 0.000e+00 0.000e+00 -148.290 -148.442 -0.152 S2-2 0.000e+00 0.000e+00 -149.530 -149.688 -0.158 AsS(OH)(HS)- 0.000e+00 0.000e+00 -312.228 -312.270 -0.042 As3S4(HS)2- 0.000e+00 0.000e+00 -933.774 -933.816 -0.042 S(6) 2.072e-04 SO4-2 1.902e-04 1.301e-04 -3.721 -3.886 -0.165 CaSO4 6.687e-06 6.700e-06 -5.175 -5.174 0.001 MgSO4 6.180e-06 6.192e-06 -5.209 -5.208 0.001 NaSO4- 4.160e-06 3.776e-06 -5.381 -5.423 -0.042 HSO4- 3.469e-10 3.149e-10 -9.460 -9.502 -0.042 CaHSO4+ 1.077e-12 9.772e-13 -11.968 -12.010 -0.042 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -3.11 -7.47 -4.36 CaSO4 Aragonite -0.16 -8.49 -8.34 CaCO3 Arsenolite -72.97 -74.35 -1.38 As2O3 Artinite -6.68 2.92 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -38.79 -30.56 8.23 As2O5 As2S3(am) -480.55 -525.45 -44.90 As2S3 As_native -86.51 -99.04 -12.53 As Brucite -5.32 11.52 16.84 Mg(OH)2 Ca3(AsO4)2:4w -19.02 -37.92 -18.91 Ca3(AsO4)2:4H2O Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -141.16 -144.02 -2.86 CH4 Claudetite -73.01 -74.35 -1.34 As2O3 CO2(g) -1.96 -3.43 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -5.44 -7.58 -2.14 MgSO4:7H2O Gypsum -2.89 -7.47 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -142.43 -143.43 -1.00 H2S Halite -7.74 -6.15 1.58 NaCl Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4 Hydromagnesite -14.11 -22.87 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.57 -8.60 -8.03 MgCO3 Mirabilite -7.25 -8.36 -1.11 Na2SO4:10H2O Nahcolite -3.87 -4.42 -0.55 NaHCO3 Natron -8.07 -9.38 -1.31 Na2CO3:10H2O Nesquehonite -2.98 -8.60 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -479.15 -525.45 -46.30 As2S3 Portlandite -11.18 11.62 22.80 Ca(OH)2 Realgar -188.22 -208.17 -19.94 AsS Sulfur -107.02 -122.04 -15.03 S Thenardite -8.18 -8.36 -0.18 Na2SO4 Thermonatrite -9.50 -9.38 0.12 Na2CO3:H2O Trona -13.00 -13.80 -0.80 NaHCO3:Na2CO3:2H2O Beginning of advection time step 81, cumulative pore volumes 81.000000. Beginning of advection time step 82, cumulative pore volumes 82.000000. Beginning of advection time step 83, cumulative pore volumes 83.000000. Beginning of advection time step 84, cumulative pore volumes 84.000000. Beginning of advection time step 85, cumulative pore volumes 85.000000. Beginning of advection time step 86, cumulative pore volumes 86.000000. Beginning of advection time step 87, cumulative pore volumes 87.000000. Beginning of advection time step 88, cumulative pore volumes 88.000000. Beginning of advection time step 89, cumulative pore volumes 89.000000. Beginning of advection time step 90, cumulative pore volumes 90.000000. Beginning of advection time step 91, cumulative pore volumes 91.000000. Beginning of advection time step 92, cumulative pore volumes 92.000000. Beginning of advection time step 93, cumulative pore volumes 93.000000. Beginning of advection time step 94, cumulative pore volumes 94.000000. Beginning of advection time step 95, cumulative pore volumes 95.000000. Beginning of advection time step 96, cumulative pore volumes 96.000000. Beginning of advection time step 97, cumulative pore volumes 97.000000. Beginning of advection time step 98, cumulative pore volumes 98.000000. Beginning of advection time step 99, cumulative pore volumes 99.000000. Beginning of advection time step 100, cumulative pore volumes 100.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 -5.456e-05 ------------------------------Surface composition------------------------------ Hfo 2.005e-03 Surface charge, eq 1.075e-02 sigma, C/m**2 4.415e-02 psi, V -1.719e+00 -F*psi/RT 1.793e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 5.116e-02 0.731 5.116e-02 -1.291 Hfo_wOH2+ 1.176e-02 0.168 1.177e-02 -1.929 Hfo_wO- 5.096e-03 0.073 5.097e-03 -2.293 Hfo_wOHSO4-2 1.038e-03 0.015 1.038e-03 -2.984 Hfo_wOHAsO4-3 8.220e-04 0.012 8.221e-04 -3.085 Hfo_wSO4- 1.197e-04 0.002 1.197e-04 -3.922 Hfo_wHAsO4- 9.734e-07 0.000 9.735e-07 -6.012 Hfo_wH2AsO4 7.244e-09 0.000 7.244e-09 -8.140 Hfo_wOCa+ 1.086e-13 0.000 1.086e-13 -12.964 Hfo_wOMg+ 8.842e-14 0.000 8.843e-14 -13.053 Hfo_wH2AsO3 1.499e-33 0.000 1.499e-33 -32.824 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma CaX2 3.218e-01 6.437e-01 6.437e-01 0.000 MgX2 1.654e-01 3.308e-01 3.308e-01 0.000 NaX 2.548e-02 2.548e-02 2.548e-02 0.000 HX 7.530e-06 7.530e-06 7.530e-06 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 1.811e-10 1.810e-10 C 7.229e-03 7.228e-03 Ca 1.222e-03 1.222e-03 Cl 1.337e-04 1.337e-04 Mg 9.867e-04 9.866e-04 Na 2.461e-03 2.461e-03 S 1.889e-04 1.888e-04 ----------------------------Description of solution---------------------------- pH = 7.182 Charge balance pe = 13.440 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 8.921e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.402e-03 Total CO2 (mol/kg) = 7.229e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -3.426e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.26 Iterations = 9 Total H = 1.110123e+02 Total O = 5.552510e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.678e-07 1.522e-07 -6.775 -6.818 -0.043 H+ 7.172e-08 6.577e-08 -7.144 -7.182 -0.038 H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 As(3) 1.151e-37 H3AsO3 1.137e-37 1.140e-37 -36.944 -36.943 0.001 H2AsO3- 1.353e-39 1.227e-39 -38.869 -38.911 -0.043 H4AsO3+ 0.000e+00 0.000e+00 -44.388 -44.430 -0.043 HAsO3-2 0.000e+00 0.000e+00 -46.259 -46.429 -0.170 AsO3-3 0.000e+00 0.000e+00 -54.564 -54.947 -0.383 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.908 -310.951 -0.043 As3S4(HS)2- 0.000e+00 0.000e+00 -928.973 -929.016 -0.043 As(5) 1.811e-10 HAsO4-2 1.060e-10 7.159e-11 -9.975 -10.145 -0.170 H2AsO4- 7.507e-11 6.806e-11 -10.125 -10.167 -0.043 AsO4-3 5.890e-15 2.437e-15 -14.230 -14.613 -0.383 H3AsO4 8.914e-16 8.932e-16 -15.050 -15.049 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.662 -143.662 0.001 C(4) 7.229e-03 HCO3- 6.259e-03 5.692e-03 -2.204 -2.245 -0.041 CO2 8.402e-04 8.419e-04 -3.076 -3.075 0.001 CaHCO3+ 6.233e-05 5.651e-05 -4.205 -4.248 -0.043 MgHCO3+ 4.658e-05 4.223e-05 -4.332 -4.374 -0.043 NaHCO3 7.110e-06 7.125e-06 -5.148 -5.147 0.001 CO3-2 5.932e-06 4.058e-06 -5.227 -5.392 -0.165 CaCO3 5.281e-06 5.292e-06 -5.277 -5.276 0.001 MgCO3 2.450e-06 2.455e-06 -5.611 -5.610 0.001 NaCO3- 1.856e-07 1.682e-07 -6.732 -6.774 -0.043 Ca 1.222e-03 Ca+2 1.138e-03 7.784e-04 -2.944 -3.109 -0.165 CaHCO3+ 6.233e-05 5.651e-05 -4.205 -4.248 -0.043 CaSO4 1.640e-05 1.644e-05 -4.785 -4.784 0.001 CaCO3 5.281e-06 5.292e-06 -5.277 -5.276 0.001 CaOH+ 2.166e-09 1.964e-09 -8.664 -8.707 -0.043 CaHSO4+ 6.986e-12 6.334e-12 -11.156 -11.198 -0.043 Cl 1.337e-04 Cl- 1.337e-04 1.210e-04 -3.874 -3.917 -0.043 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 9.867e-04 Mg+2 9.219e-04 6.340e-04 -3.035 -3.198 -0.163 MgHCO3+ 4.658e-05 4.223e-05 -4.332 -4.374 -0.043 MgSO4 1.570e-05 1.573e-05 -4.804 -4.803 0.001 MgCO3 2.450e-06 2.455e-06 -5.611 -5.610 0.001 MgOH+ 3.860e-08 3.499e-08 -7.413 -7.456 -0.043 Na 2.461e-03 Na+ 2.453e-03 2.226e-03 -2.610 -2.652 -0.042 NaHCO3 7.110e-06 7.125e-06 -5.148 -5.147 0.001 NaSO4- 1.302e-06 1.181e-06 -5.885 -5.928 -0.043 NaCO3- 1.856e-07 1.682e-07 -6.732 -6.774 -0.043 O(0) 5.112e-04 O2 2.556e-04 2.561e-04 -3.592 -3.592 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.389 -142.432 -0.043 H2S 0.000e+00 0.000e+00 -142.673 -142.672 0.001 S5-2 0.000e+00 0.000e+00 -144.705 -144.845 -0.140 S4-2 0.000e+00 0.000e+00 -144.932 -145.079 -0.147 S6-2 0.000e+00 0.000e+00 -144.997 -145.131 -0.134 S-2 0.000e+00 0.000e+00 -147.998 -148.168 -0.170 S3-2 0.000e+00 0.000e+00 -148.378 -148.532 -0.154 S2-2 0.000e+00 0.000e+00 -149.618 -149.778 -0.160 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.908 -310.951 -0.043 As3S4(HS)2- 0.000e+00 0.000e+00 -928.973 -929.016 -0.043 S(6) 1.889e-04 SO4-2 1.554e-04 1.058e-04 -3.808 -3.975 -0.167 CaSO4 1.640e-05 1.644e-05 -4.785 -4.784 0.001 MgSO4 1.570e-05 1.573e-05 -4.804 -4.803 0.001 NaSO4- 1.302e-06 1.181e-06 -5.885 -5.928 -0.043 HSO4- 7.465e-10 6.768e-10 -9.127 -9.170 -0.043 CaHSO4+ 6.986e-12 6.334e-12 -11.156 -11.198 -0.043 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -2.72 -7.08 -4.36 CaSO4 Aragonite -0.16 -8.50 -8.34 CaCO3 Arsenolite -72.51 -73.89 -1.38 As2O3 Artinite -7.02 2.58 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -38.33 -30.10 8.23 As2O5 As2S3(am) -477.83 -522.73 -44.90 As2S3 As_native -86.28 -98.81 -12.53 As Brucite -5.67 11.17 16.84 Mg(OH)2 Ca3(AsO4)2:4w -19.65 -38.55 -18.91 Ca3(AsO4)2:4H2O Calcite -0.02 -8.50 -8.48 CaCO3 CH4(g) -140.80 -143.66 -2.86 CH4 Claudetite -72.55 -73.89 -1.34 As2O3 CO2(g) -1.61 -3.07 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -5.03 -7.17 -2.14 MgSO4:7H2O Gypsum -2.50 -7.08 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -141.68 -142.67 -1.00 H2S Halite -8.15 -6.57 1.58 NaCl Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4 Hydromagnesite -14.43 -23.19 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.56 -8.59 -8.03 MgCO3 Mirabilite -8.17 -9.28 -1.11 Na2SO4:10H2O Nahcolite -4.35 -4.90 -0.55 NaHCO3 Natron -9.39 -10.70 -1.31 Na2CO3:10H2O Nesquehonite -2.97 -8.59 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -476.43 -522.73 -46.30 As2S3 Portlandite -11.55 11.25 22.80 Ca(OH)2 Realgar -187.23 -207.18 -19.94 AsS Sulfur -106.26 -121.29 -15.03 S Thenardite -9.10 -9.28 -0.18 Na2SO4 Thermonatrite -10.82 -10.70 0.12 Na2CO3:H2O Trona -14.80 -15.59 -0.80 NaHCO3:Na2CO3:2H2O Beginning of advection time step 101, cumulative pore volumes 101.000000. Beginning of advection time step 102, cumulative pore volumes 102.000000. Beginning of advection time step 103, cumulative pore volumes 103.000000. Beginning of advection time step 104, cumulative pore volumes 104.000000. Beginning of advection time step 105, cumulative pore volumes 105.000000. Beginning of advection time step 106, cumulative pore volumes 106.000000. Beginning of advection time step 107, cumulative pore volumes 107.000000. Beginning of advection time step 108, cumulative pore volumes 108.000000. Beginning of advection time step 109, cumulative pore volumes 109.000000. Beginning of advection time step 110, cumulative pore volumes 110.000000. Beginning of advection time step 111, cumulative pore volumes 111.000000. Beginning of advection time step 112, cumulative pore volumes 112.000000. Beginning of advection time step 113, cumulative pore volumes 113.000000. Beginning of advection time step 114, cumulative pore volumes 114.000000. Beginning of advection time step 115, cumulative pore volumes 115.000000. Beginning of advection time step 116, cumulative pore volumes 116.000000. Beginning of advection time step 117, cumulative pore volumes 117.000000. Beginning of advection time step 118, cumulative pore volumes 118.000000. Beginning of advection time step 119, cumulative pore volumes 119.000000. Beginning of advection time step 120, cumulative pore volumes 120.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.153e-06 ------------------------------Surface composition------------------------------ Hfo 2.333e-03 Surface charge, eq 1.251e-02 sigma, C/m**2 4.866e-02 psi, V -1.894e+00 -F*psi/RT 1.505e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 5.018e-02 0.717 5.018e-02 -1.299 Hfo_wOH2+ 1.268e-02 0.181 1.268e-02 -1.897 Hfo_wO- 4.548e-03 0.065 4.548e-03 -2.342 Hfo_wOHSO4-2 1.569e-03 0.022 1.569e-03 -2.804 Hfo_wOHAsO4-3 8.218e-04 0.012 8.219e-04 -3.085 Hfo_wSO4- 1.988e-04 0.003 1.988e-04 -3.702 Hfo_wHAsO4- 1.176e-06 0.000 1.176e-06 -5.930 Hfo_wH2AsO4 9.617e-09 0.000 9.618e-09 -8.017 Hfo_wOCa+ 9.482e-14 0.000 9.482e-14 -13.023 Hfo_wOMg+ 7.699e-14 0.000 7.699e-14 -13.114 Hfo_wH2AsO3 1.990e-33 0.000 1.990e-33 -32.701 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma CaX2 3.292e-01 6.584e-01 6.584e-01 0.000 MgX2 1.687e-01 3.373e-01 3.373e-01 0.000 NaX 4.301e-03 4.301e-03 4.301e-03 0.000 HX 8.461e-06 8.461e-06 8.461e-06 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 1.623e-10 1.623e-10 C 7.117e-03 7.117e-03 Ca 1.709e-03 1.709e-03 Cl 1.337e-04 1.337e-04 Mg 1.376e-03 1.376e-03 Na 4.854e-04 4.853e-04 S 2.190e-04 2.189e-04 ----------------------------Description of solution---------------------------- pH = 7.065 Charge balance pe = 13.557 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 9.464e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.091e-03 Total CO2 (mol/kg) = 7.117e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -5.811e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 10 Total H = 1.110124e+02 Total O = 5.552488e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.285e-07 1.162e-07 -6.891 -6.935 -0.044 H+ 9.412e-08 8.614e-08 -7.026 -7.065 -0.038 H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 As(3) 1.553e-37 H3AsO3 1.539e-37 1.542e-37 -36.813 -36.812 0.001 H2AsO3- 1.402e-39 1.268e-39 -38.853 -38.897 -0.044 H4AsO3+ 0.000e+00 0.000e+00 -44.138 -44.182 -0.044 HAsO3-2 0.000e+00 0.000e+00 -46.357 -46.532 -0.175 AsO3-3 0.000e+00 0.000e+00 -54.774 -55.167 -0.393 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.353 -310.397 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -927.077 -927.121 -0.044 As(5) 1.623e-10 HAsO4-2 8.450e-11 5.650e-11 -10.073 -10.248 -0.175 H2AsO4- 7.779e-11 7.035e-11 -10.109 -10.153 -0.044 AsO4-3 3.632e-15 1.468e-15 -14.440 -14.833 -0.393 H3AsO4 1.206e-15 1.209e-15 -14.918 -14.918 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.570 -143.570 0.001 C(4) 7.117e-03 HCO3- 5.922e-03 5.373e-03 -2.228 -2.270 -0.042 CO2 1.039e-03 1.041e-03 -2.984 -2.983 0.001 CaHCO3+ 8.197e-05 7.412e-05 -4.086 -4.130 -0.044 MgHCO3+ 6.106e-05 5.522e-05 -4.214 -4.258 -0.044 CaCO3 5.289e-06 5.300e-06 -5.277 -5.276 0.001 CO3-2 4.317e-06 2.925e-06 -5.365 -5.534 -0.169 MgCO3 2.446e-06 2.452e-06 -5.612 -5.611 0.001 NaHCO3 1.320e-06 1.323e-06 -5.879 -5.878 0.001 NaCO3- 2.638e-08 2.385e-08 -7.579 -7.622 -0.044 Ca 1.709e-03 Ca+2 1.597e-03 1.082e-03 -2.797 -2.966 -0.169 CaHCO3+ 8.197e-05 7.412e-05 -4.086 -4.130 -0.044 CaSO4 2.473e-05 2.478e-05 -4.607 -4.606 0.001 CaCO3 5.289e-06 5.300e-06 -5.277 -5.276 0.001 CaOH+ 2.304e-09 2.083e-09 -8.638 -8.681 -0.044 CaHSO4+ 1.383e-11 1.251e-11 -10.859 -10.903 -0.044 Cl 1.337e-04 Cl- 1.337e-04 1.207e-04 -3.874 -3.918 -0.044 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 1.376e-03 Mg+2 1.289e-03 8.783e-04 -2.890 -3.056 -0.167 MgHCO3+ 6.106e-05 5.522e-05 -4.214 -4.258 -0.044 MgSO4 2.359e-05 2.364e-05 -4.627 -4.626 0.001 MgCO3 2.446e-06 2.452e-06 -5.612 -5.611 0.001 MgOH+ 4.093e-08 3.701e-08 -7.388 -7.432 -0.044 Na 4.854e-04 Na+ 4.837e-04 4.379e-04 -3.315 -3.359 -0.043 NaHCO3 1.320e-06 1.323e-06 -5.879 -5.878 0.001 NaSO4- 2.787e-07 2.520e-07 -6.555 -6.599 -0.044 NaCO3- 2.638e-08 2.385e-08 -7.579 -7.622 -0.044 O(0) 5.112e-04 O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.236 -142.279 -0.044 H2S 0.000e+00 0.000e+00 -142.403 -142.402 0.001 S5-2 0.000e+00 0.000e+00 -144.666 -144.810 -0.143 S4-2 0.000e+00 0.000e+00 -144.893 -145.044 -0.150 S6-2 0.000e+00 0.000e+00 -144.959 -145.096 -0.137 S-2 0.000e+00 0.000e+00 -147.958 -148.133 -0.175 S3-2 0.000e+00 0.000e+00 -148.339 -148.497 -0.158 S2-2 0.000e+00 0.000e+00 -149.578 -149.743 -0.164 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.353 -310.397 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -927.077 -927.121 -0.044 S(6) 2.190e-04 SO4-2 1.704e-04 1.148e-04 -3.769 -3.940 -0.171 CaSO4 2.473e-05 2.478e-05 -4.607 -4.606 0.001 MgSO4 2.359e-05 2.364e-05 -4.627 -4.626 0.001 NaSO4- 2.787e-07 2.520e-07 -6.555 -6.599 -0.044 HSO4- 1.064e-09 9.618e-10 -8.973 -9.017 -0.044 CaHSO4+ 1.383e-11 1.251e-11 -10.859 -10.903 -0.044 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -2.55 -6.91 -4.36 CaSO4 Aragonite -0.16 -8.50 -8.34 CaCO3 Arsenolite -72.24 -73.62 -1.38 As2O3 Artinite -7.12 2.48 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -38.06 -29.83 8.23 As2O5 As2S3(am) -476.76 -521.66 -44.90 As2S3 As_native -86.15 -98.68 -12.53 As Brucite -5.77 11.07 16.84 Mg(OH)2 Ca3(AsO4)2:4w -19.66 -38.56 -18.91 Ca3(AsO4)2:4H2O Calcite -0.02 -8.50 -8.48 CaCO3 CH4(g) -140.71 -143.57 -2.86 CH4 Claudetite -72.28 -73.62 -1.34 As2O3 CO2(g) -1.51 -2.98 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.86 -7.00 -2.14 MgSO4:7H2O Gypsum -2.33 -6.91 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -141.41 -142.40 -1.00 H2S Halite -8.86 -7.28 1.58 NaCl Huntite -4.30 -34.27 -29.97 CaMg3(CO3)4 Hydromagnesite -14.53 -23.29 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.56 -8.59 -8.03 MgCO3 Mirabilite -9.54 -10.66 -1.11 Na2SO4:10H2O Nahcolite -5.08 -5.63 -0.55 NaHCO3 Natron -10.94 -12.25 -1.31 Na2CO3:10H2O Nesquehonite -2.97 -8.59 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -475.36 -521.66 -46.30 As2S3 Portlandite -11.64 11.16 22.80 Ca(OH)2 Realgar -186.83 -206.78 -19.94 AsS Sulfur -105.99 -121.02 -15.03 S Thenardite -10.48 -10.66 -0.18 Na2SO4 Thermonatrite -12.38 -12.25 0.12 Na2CO3:H2O Trona -17.08 -17.88 -0.80 NaHCO3:Na2CO3:2H2O Beginning of advection time step 121, cumulative pore volumes 121.000000. Beginning of advection time step 122, cumulative pore volumes 122.000000. Beginning of advection time step 123, cumulative pore volumes 123.000000. Beginning of advection time step 124, cumulative pore volumes 124.000000. Beginning of advection time step 125, cumulative pore volumes 125.000000. Beginning of advection time step 126, cumulative pore volumes 126.000000. Beginning of advection time step 127, cumulative pore volumes 127.000000. Beginning of advection time step 128, cumulative pore volumes 128.000000. Beginning of advection time step 129, cumulative pore volumes 129.000000. Beginning of advection time step 130, cumulative pore volumes 130.000000. Beginning of advection time step 131, cumulative pore volumes 131.000000. Beginning of advection time step 132, cumulative pore volumes 132.000000. Beginning of advection time step 133, cumulative pore volumes 133.000000. Beginning of advection time step 134, cumulative pore volumes 134.000000. Beginning of advection time step 135, cumulative pore volumes 135.000000. Beginning of advection time step 136, cumulative pore volumes 136.000000. Beginning of advection time step 137, cumulative pore volumes 137.000000. Beginning of advection time step 138, cumulative pore volumes 138.000000. Beginning of advection time step 139, cumulative pore volumes 139.000000. Beginning of advection time step 140, cumulative pore volumes 140.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 2.132e-06 ------------------------------Surface composition------------------------------ Hfo 2.378e-03 Surface charge, eq 1.275e-02 sigma, C/m**2 4.912e-02 psi, V -1.912e+00 -F*psi/RT 1.478e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 4.994e-02 0.713 4.994e-02 -1.302 Hfo_wOH2+ 1.289e-02 0.184 1.289e-02 -1.890 Hfo_wO- 4.431e-03 0.063 4.431e-03 -2.353 Hfo_wOHSO4-2 1.698e-03 0.024 1.698e-03 -2.770 Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085 Hfo_wSO4- 2.198e-04 0.003 2.198e-04 -3.658 Hfo_wHAsO4- 1.226e-06 0.000 1.227e-06 -5.911 Hfo_wH2AsO4 1.025e-08 0.000 1.025e-08 -7.989 Hfo_wOCa+ 9.387e-14 0.000 9.387e-14 -13.027 Hfo_wOMg+ 7.538e-14 0.000 7.538e-14 -13.123 Hfo_wH2AsO3 2.120e-33 0.000 2.120e-33 -32.674 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma CaX2 3.314e-01 6.627e-01 6.627e-01 0.000 MgX2 1.679e-01 3.358e-01 3.358e-01 0.000 NaX 1.435e-03 1.435e-03 1.435e-03 0.000 HX 8.602e-06 8.602e-06 8.602e-06 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 1.640e-10 1.639e-10 C 7.115e-03 7.115e-03 Ca 1.806e-03 1.805e-03 Cl 1.337e-04 1.337e-04 Mg 1.438e-03 1.438e-03 Na 1.658e-04 1.658e-04 S 2.323e-04 2.323e-04 ----------------------------Description of solution---------------------------- pH = 7.048 Charge balance pe = 13.574 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 9.599e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.055e-03 Total CO2 (mol/kg) = 7.115e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -6.682e-07 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 10 Total H = 1.110125e+02 Total O = 5.552492e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.236e-07 1.117e-07 -6.908 -6.952 -0.044 H+ 9.795e-08 8.960e-08 -7.009 -7.048 -0.039 H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 As(3) 1.662e-37 H3AsO3 1.648e-37 1.651e-37 -36.783 -36.782 0.001 H2AsO3- 1.444e-39 1.305e-39 -38.841 -38.885 -0.044 H4AsO3+ 0.000e+00 0.000e+00 -44.091 -44.135 -0.044 HAsO3-2 0.000e+00 0.000e+00 -46.361 -46.537 -0.176 AsO3-3 0.000e+00 0.000e+00 -54.793 -55.189 -0.396 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.231 -310.275 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -926.677 -926.720 -0.044 As(5) 1.640e-10 HAsO4-2 8.383e-11 5.591e-11 -10.077 -10.253 -0.176 H2AsO4- 8.012e-11 7.240e-11 -10.096 -10.140 -0.044 AsO4-3 3.475e-15 1.397e-15 -14.459 -14.855 -0.396 H3AsO4 1.291e-15 1.294e-15 -14.889 -14.888 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.557 -143.556 0.001 C(4) 7.115e-03 HCO3- 5.882e-03 5.333e-03 -2.230 -2.273 -0.043 CO2 1.072e-03 1.075e-03 -2.970 -2.969 0.001 CaHCO3+ 8.579e-05 7.752e-05 -4.067 -4.111 -0.044 MgHCO3+ 6.320e-05 5.711e-05 -4.199 -4.243 -0.044 CaCO3 5.318e-06 5.330e-06 -5.274 -5.273 0.001 CO3-2 4.130e-06 2.792e-06 -5.384 -5.554 -0.170 MgCO3 2.433e-06 2.438e-06 -5.614 -5.613 0.001 NaHCO3 4.474e-07 4.484e-07 -6.349 -6.348 0.001 NaCO3- 8.600e-09 7.772e-09 -8.065 -8.109 -0.044 Ca 1.806e-03 Ca+2 1.687e-03 1.140e-03 -2.773 -2.943 -0.170 CaHCO3+ 8.579e-05 7.752e-05 -4.067 -4.111 -0.044 CaSO4 2.733e-05 2.739e-05 -4.563 -4.562 0.001 CaCO3 5.318e-06 5.330e-06 -5.274 -5.273 0.001 CaOH+ 2.336e-09 2.111e-09 -8.632 -8.676 -0.044 CaHSO4+ 1.591e-11 1.437e-11 -10.798 -10.842 -0.044 Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 1.438e-03 Mg+2 1.346e-03 9.152e-04 -2.871 -3.038 -0.168 MgHCO3+ 6.320e-05 5.711e-05 -4.199 -4.243 -0.044 MgSO4 2.578e-05 2.584e-05 -4.589 -4.588 0.001 MgCO3 2.433e-06 2.438e-06 -5.614 -5.613 0.001 MgOH+ 4.103e-08 3.708e-08 -7.387 -7.431 -0.044 Na 1.658e-04 Na+ 1.653e-04 1.495e-04 -3.782 -3.825 -0.043 NaHCO3 4.474e-07 4.484e-07 -6.349 -6.348 0.001 NaSO4- 9.987e-08 9.025e-08 -7.001 -7.045 -0.044 NaCO3- 8.600e-09 7.772e-09 -8.065 -8.109 -0.044 O(0) 5.112e-04 O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.198 -142.242 -0.044 H2S 0.000e+00 0.000e+00 -142.349 -142.348 0.001 S5-2 0.000e+00 0.000e+00 -144.645 -144.789 -0.144 S4-2 0.000e+00 0.000e+00 -144.872 -145.023 -0.151 S6-2 0.000e+00 0.000e+00 -144.937 -145.075 -0.138 S-2 0.000e+00 0.000e+00 -147.936 -148.112 -0.176 S3-2 0.000e+00 0.000e+00 -148.317 -148.476 -0.159 S2-2 0.000e+00 0.000e+00 -149.557 -149.722 -0.165 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.231 -310.275 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -926.677 -926.720 -0.044 S(6) 2.323e-04 SO4-2 1.791e-04 1.204e-04 -3.747 -3.919 -0.172 CaSO4 2.733e-05 2.739e-05 -4.563 -4.562 0.001 MgSO4 2.578e-05 2.584e-05 -4.589 -4.588 0.001 NaSO4- 9.987e-08 9.025e-08 -7.001 -7.045 -0.044 HSO4- 1.161e-09 1.049e-09 -8.935 -8.979 -0.044 CaHSO4+ 1.591e-11 1.437e-11 -10.798 -10.842 -0.044 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -2.50 -6.86 -4.36 CaSO4 Aragonite -0.16 -8.50 -8.34 CaCO3 Arsenolite -72.18 -73.56 -1.38 As2O3 Artinite -7.14 2.46 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -38.00 -29.78 8.23 As2O5 As2S3(am) -476.53 -521.43 -44.90 As2S3 As_native -86.12 -98.65 -12.53 As Brucite -5.78 11.06 16.84 Mg(OH)2 Ca3(AsO4)2:4w -19.63 -38.54 -18.91 Ca3(AsO4)2:4H2O Calcite -0.02 -8.50 -8.48 CaCO3 CH4(g) -140.70 -143.56 -2.86 CH4 Claudetite -72.22 -73.56 -1.34 As2O3 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Gypsum -2.28 -6.86 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -141.35 -142.35 -1.00 H2S Halite -9.33 -7.74 1.58 NaCl Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4 Hydromagnesite -14.55 -23.31 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.56 -8.59 -8.03 MgCO3 Mirabilite -10.46 -11.57 -1.11 Na2SO4:10H2O Nahcolite -5.55 -6.10 -0.55 NaHCO3 Natron -11.89 -13.21 -1.31 Na2CO3:10H2O Nesquehonite -2.97 -8.59 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -475.13 -521.43 -46.30 As2S3 Portlandite -11.65 11.15 22.80 Ca(OH)2 Realgar -186.75 -206.69 -19.94 AsS Sulfur -105.94 -120.96 -15.03 S Thenardite -11.39 -11.57 -0.18 Na2SO4 Thermonatrite -13.33 -13.20 0.12 Na2CO3:H2O Trona -18.51 -19.30 -0.80 NaHCO3:Na2CO3:2H2O Beginning of advection time step 141, cumulative pore volumes 141.000000. Beginning of advection time step 142, cumulative pore volumes 142.000000. Beginning of advection time step 143, cumulative pore volumes 143.000000. Beginning of advection time step 144, cumulative pore volumes 144.000000. Beginning of advection time step 145, cumulative pore volumes 145.000000. Beginning of advection time step 146, cumulative pore volumes 146.000000. Beginning of advection time step 147, cumulative pore volumes 147.000000. Beginning of advection time step 148, cumulative pore volumes 148.000000. Beginning of advection time step 149, cumulative pore volumes 149.000000. Beginning of advection time step 150, cumulative pore volumes 150.000000. Beginning of advection time step 151, cumulative pore volumes 151.000000. Beginning of advection time step 152, cumulative pore volumes 152.000000. Beginning of advection time step 153, cumulative pore volumes 153.000000. Beginning of advection time step 154, cumulative pore volumes 154.000000. Beginning of advection time step 155, cumulative pore volumes 155.000000. Beginning of advection time step 156, cumulative pore volumes 156.000000. Beginning of advection time step 157, cumulative pore volumes 157.000000. Beginning of advection time step 158, cumulative pore volumes 158.000000. Beginning of advection time step 159, cumulative pore volumes 159.000000. Beginning of advection time step 160, cumulative pore volumes 160.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00 Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.465e-06 ------------------------------Surface composition------------------------------ Hfo 2.383e-03 Surface charge, eq 1.278e-02 sigma, C/m**2 4.916e-02 psi, V -1.914e+00 -F*psi/RT 1.476e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 4.990e-02 0.713 4.990e-02 -1.302 Hfo_wOH2+ 1.292e-02 0.185 1.292e-02 -1.889 Hfo_wO- 4.414e-03 0.063 4.415e-03 -2.355 Hfo_wOHSO4-2 1.717e-03 0.025 1.717e-03 -2.765 Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085 Hfo_wSO4- 2.229e-04 0.003 2.229e-04 -3.652 Hfo_wHAsO4- 1.234e-06 0.000 1.234e-06 -5.909 Hfo_wH2AsO4 1.034e-08 0.000 1.034e-08 -7.985 Hfo_wOCa+ 9.423e-14 0.000 9.423e-14 -13.026 Hfo_wOMg+ 7.486e-14 0.000 7.487e-14 -13.126 Hfo_wH2AsO3 2.139e-33 0.000 2.139e-33 -32.670 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma CaX2 3.327e-01 6.654e-01 6.654e-01 0.000 MgX2 1.668e-01 3.335e-01 3.335e-01 0.000 NaX 1.101e-03 1.101e-03 1.101e-03 0.000 HX 8.612e-06 8.612e-06 8.612e-06 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 1.645e-10 1.645e-10 C 7.117e-03 7.116e-03 Ca 1.825e-03 1.825e-03 Cl 1.337e-04 1.337e-04 Mg 1.438e-03 1.438e-03 Na 1.276e-04 1.276e-04 S 2.347e-04 2.347e-04 ----------------------------Description of solution---------------------------- pH = 7.046 Charge balance pe = 13.576 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 9.619e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.052e-03 Total CO2 (mol/kg) = 7.117e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = -6.135e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110125e+02 Total O = 5.552494e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044 H+ 9.840e-08 9.000e-08 -7.007 -7.046 -0.039 H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 As(3) 1.678e-37 H3AsO3 1.664e-37 1.667e-37 -36.779 -36.778 0.001 H2AsO3- 1.451e-39 1.312e-39 -38.838 -38.882 -0.044 H4AsO3+ 0.000e+00 0.000e+00 -44.085 -44.129 -0.044 HAsO3-2 0.000e+00 0.000e+00 -46.360 -46.536 -0.176 AsO3-3 0.000e+00 0.000e+00 -54.795 -55.191 -0.396 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.213 -310.257 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -926.619 -926.663 -0.044 As(5) 1.645e-10 HAsO4-2 8.392e-11 5.595e-11 -10.076 -10.252 -0.176 H2AsO4- 8.055e-11 7.279e-11 -10.094 -10.138 -0.044 AsO4-3 3.465e-15 1.392e-15 -14.460 -14.856 -0.396 H3AsO4 1.304e-15 1.307e-15 -14.885 -14.884 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.555 -143.554 0.001 C(4) 7.117e-03 HCO3- 5.878e-03 5.330e-03 -2.231 -2.273 -0.043 CO2 1.076e-03 1.079e-03 -2.968 -2.967 0.001 CaHCO3+ 8.665e-05 7.829e-05 -4.062 -4.106 -0.044 MgHCO3+ 6.315e-05 5.707e-05 -4.200 -4.244 -0.044 CaCO3 5.347e-06 5.358e-06 -5.272 -5.271 0.001 CO3-2 4.110e-06 2.777e-06 -5.386 -5.556 -0.170 MgCO3 2.420e-06 2.425e-06 -5.616 -5.615 0.001 NaHCO3 3.441e-07 3.449e-07 -6.463 -6.462 0.001 NaCO3- 6.585e-09 5.951e-09 -8.181 -8.225 -0.044 Ca 1.825e-03 Ca+2 1.706e-03 1.152e-03 -2.768 -2.939 -0.171 CaHCO3+ 8.665e-05 7.829e-05 -4.062 -4.106 -0.044 CaSO4 2.787e-05 2.793e-05 -4.555 -4.554 0.001 CaCO3 5.347e-06 5.358e-06 -5.272 -5.271 0.001 CaOH+ 2.350e-09 2.123e-09 -8.629 -8.673 -0.044 CaHSO4+ 1.630e-11 1.473e-11 -10.788 -10.832 -0.044 Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 1.438e-03 Mg+2 1.347e-03 9.151e-04 -2.871 -3.039 -0.168 MgHCO3+ 6.315e-05 5.707e-05 -4.200 -4.244 -0.044 MgSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 MgCO3 2.420e-06 2.425e-06 -5.616 -5.615 0.001 MgOH+ 4.085e-08 3.691e-08 -7.389 -7.433 -0.044 Na 1.276e-04 Na+ 1.272e-04 1.151e-04 -3.895 -3.939 -0.044 NaHCO3 3.441e-07 3.449e-07 -6.463 -6.462 0.001 NaSO4- 7.756e-08 7.009e-08 -7.110 -7.154 -0.044 NaCO3- 6.585e-09 5.951e-09 -8.181 -8.225 -0.044 O(0) 5.112e-04 O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.192 -142.236 -0.044 H2S 0.000e+00 0.000e+00 -142.341 -142.340 0.001 S5-2 0.000e+00 0.000e+00 -144.641 -144.785 -0.144 S4-2 0.000e+00 0.000e+00 -144.868 -145.019 -0.151 S6-2 0.000e+00 0.000e+00 -144.933 -145.071 -0.138 S-2 0.000e+00 0.000e+00 -147.932 -148.108 -0.176 S3-2 0.000e+00 0.000e+00 -148.313 -148.472 -0.159 S2-2 0.000e+00 0.000e+00 -149.553 -149.718 -0.165 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.213 -310.257 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -926.619 -926.663 -0.044 S(6) 2.347e-04 SO4-2 1.808e-04 1.215e-04 -3.743 -3.915 -0.172 CaSO4 2.787e-05 2.793e-05 -4.555 -4.554 0.001 MgSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 NaSO4- 7.756e-08 7.009e-08 -7.110 -7.154 -0.044 HSO4- 1.177e-09 1.063e-09 -8.929 -8.973 -0.044 CaHSO4+ 1.630e-11 1.473e-11 -10.788 -10.832 -0.044 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -2.49 -6.85 -4.36 CaSO4 Aragonite -0.16 -8.50 -8.34 CaCO3 Arsenolite -72.18 -73.56 -1.38 As2O3 Artinite -7.14 2.46 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -38.00 -29.77 8.23 As2O5 As2S3(am) -476.50 -521.40 -44.90 As2S3 As_native -86.11 -98.64 -12.53 As Brucite -5.79 11.05 16.84 Mg(OH)2 Ca3(AsO4)2:4w -19.62 -38.53 -18.91 Ca3(AsO4)2:4H2O Calcite -0.02 -8.50 -8.48 CaCO3 CH4(g) -140.69 -143.55 -2.86 CH4 Claudetite -72.22 -73.56 -1.34 As2O3 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.81 -6.95 -2.14 MgSO4:7H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -141.34 -142.34 -1.00 H2S Halite -9.44 -7.86 1.58 NaCl Huntite -4.31 -34.28 -29.97 CaMg3(CO3)4 Hydromagnesite -14.57 -23.33 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.57 -8.59 -8.03 MgCO3 Mirabilite -10.68 -11.79 -1.11 Na2SO4:10H2O Nahcolite -5.66 -6.21 -0.55 NaHCO3 Natron -12.12 -13.44 -1.31 Na2CO3:10H2O Nesquehonite -2.97 -8.60 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -475.10 -521.40 -46.30 As2S3 Portlandite -11.65 11.15 22.80 Ca(OH)2 Realgar -186.74 -206.68 -19.94 AsS Sulfur -105.93 -120.96 -15.03 S Thenardite -11.61 -11.79 -0.18 Na2SO4 Thermonatrite -13.56 -13.43 0.12 Na2CO3:H2O Trona -18.85 -19.65 -0.80 NaHCO3:Na2CO3:2H2O Beginning of advection time step 161, cumulative pore volumes 161.000000. Beginning of advection time step 162, cumulative pore volumes 162.000000. Beginning of advection time step 163, cumulative pore volumes 163.000000. Beginning of advection time step 164, cumulative pore volumes 164.000000. Beginning of advection time step 165, cumulative pore volumes 165.000000. Beginning of advection time step 166, cumulative pore volumes 166.000000. Beginning of advection time step 167, cumulative pore volumes 167.000000. Beginning of advection time step 168, cumulative pore volumes 168.000000. Beginning of advection time step 169, cumulative pore volumes 169.000000. Beginning of advection time step 170, cumulative pore volumes 170.000000. Beginning of advection time step 171, cumulative pore volumes 171.000000. Beginning of advection time step 172, cumulative pore volumes 172.000000. Beginning of advection time step 173, cumulative pore volumes 173.000000. Beginning of advection time step 174, cumulative pore volumes 174.000000. Beginning of advection time step 175, cumulative pore volumes 175.000000. Beginning of advection time step 176, cumulative pore volumes 176.000000. Beginning of advection time step 177, cumulative pore volumes 177.000000. Beginning of advection time step 178, cumulative pore volumes 178.000000. Beginning of advection time step 179, cumulative pore volumes 179.000000. Beginning of advection time step 180, cumulative pore volumes 180.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.206e-06 ------------------------------Surface composition------------------------------ Hfo 2.384e-03 Surface charge, eq 1.278e-02 sigma, C/m**2 4.916e-02 psi, V -1.913e+00 -F*psi/RT 1.476e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 4.990e-02 0.713 4.990e-02 -1.302 Hfo_wOH2+ 1.292e-02 0.185 1.293e-02 -1.889 Hfo_wO- 4.413e-03 0.063 4.413e-03 -2.355 Hfo_wOHSO4-2 1.719e-03 0.025 1.719e-03 -2.765 Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085 Hfo_wSO4- 2.232e-04 0.003 2.232e-04 -3.651 Hfo_wHAsO4- 1.235e-06 0.000 1.235e-06 -5.908 Hfo_wH2AsO4 1.035e-08 0.000 1.035e-08 -7.985 Hfo_wOCa+ 9.467e-14 0.000 9.468e-14 -13.024 Hfo_wOMg+ 7.451e-14 0.000 7.452e-14 -13.128 Hfo_wH2AsO3 2.141e-33 0.000 2.141e-33 -32.669 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma CaX2 3.337e-01 6.675e-01 6.675e-01 0.000 MgX2 1.657e-01 3.315e-01 3.315e-01 0.000 NaX 1.062e-03 1.062e-03 1.062e-03 0.000 HX 8.606e-06 8.606e-06 8.606e-06 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 1.646e-10 1.646e-10 C 7.117e-03 7.117e-03 Ca 1.835e-03 1.834e-03 Cl 1.337e-04 1.337e-04 Mg 1.432e-03 1.432e-03 Na 1.233e-04 1.233e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- pH = 7.046 Charge balance pe = 13.577 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 9.623e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.053e-03 Total CO2 (mol/kg) = 7.117e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = 6.004e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110125e+02 Total O = 5.552494e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.230e-07 1.112e-07 -6.910 -6.954 -0.044 H+ 9.842e-08 9.002e-08 -7.007 -7.046 -0.039 H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 As(3) 1.680e-37 H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001 H2AsO3- 1.453e-39 1.312e-39 -38.838 -38.882 -0.044 H4AsO3+ 0.000e+00 0.000e+00 -44.084 -44.128 -0.044 HAsO3-2 0.000e+00 0.000e+00 -46.360 -46.536 -0.176 AsO3-3 0.000e+00 0.000e+00 -54.794 -55.191 -0.396 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.211 -310.255 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -926.613 -926.657 -0.044 As(5) 1.646e-10 HAsO4-2 8.397e-11 5.598e-11 -10.076 -10.252 -0.176 H2AsO4- 8.061e-11 7.284e-11 -10.094 -10.138 -0.044 AsO4-3 3.467e-15 1.392e-15 -14.460 -14.856 -0.396 H3AsO4 1.305e-15 1.308e-15 -14.884 -14.883 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.555 -143.554 0.001 C(4) 7.117e-03 HCO3- 5.878e-03 5.330e-03 -2.231 -2.273 -0.043 CO2 1.077e-03 1.079e-03 -2.968 -2.967 0.001 CaHCO3+ 8.707e-05 7.868e-05 -4.060 -4.104 -0.044 MgHCO3+ 6.287e-05 5.681e-05 -4.202 -4.246 -0.044 CaCO3 5.372e-06 5.384e-06 -5.270 -5.269 0.001 CO3-2 4.109e-06 2.777e-06 -5.386 -5.556 -0.170 MgCO3 2.408e-06 2.414e-06 -5.618 -5.617 0.001 NaHCO3 3.323e-07 3.331e-07 -6.478 -6.477 0.001 NaCO3- 6.359e-09 5.746e-09 -8.197 -8.241 -0.044 Ca 1.835e-03 Ca+2 1.714e-03 1.157e-03 -2.766 -2.937 -0.171 CaHCO3+ 8.707e-05 7.868e-05 -4.060 -4.104 -0.044 CaSO4 2.804e-05 2.810e-05 -4.552 -4.551 0.001 CaCO3 5.372e-06 5.384e-06 -5.270 -5.269 0.001 CaOH+ 2.361e-09 2.133e-09 -8.627 -8.671 -0.044 CaHSO4+ 1.640e-11 1.482e-11 -10.785 -10.829 -0.044 Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 1.432e-03 Mg+2 1.341e-03 9.110e-04 -2.873 -3.040 -0.168 MgHCO3+ 6.287e-05 5.681e-05 -4.202 -4.246 -0.044 MgSO4 2.593e-05 2.599e-05 -4.586 -4.585 0.001 MgCO3 2.408e-06 2.414e-06 -5.618 -5.617 0.001 MgOH+ 4.065e-08 3.673e-08 -7.391 -7.435 -0.044 Na 1.233e-04 Na+ 1.228e-04 1.111e-04 -3.911 -3.954 -0.044 NaHCO3 3.323e-07 3.331e-07 -6.478 -6.477 0.001 NaSO4- 7.500e-08 6.777e-08 -7.125 -7.169 -0.044 NaCO3- 6.359e-09 5.746e-09 -8.197 -8.241 -0.044 O(0) 5.112e-04 O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.191 -142.235 -0.044 H2S 0.000e+00 0.000e+00 -142.340 -142.339 0.001 S5-2 0.000e+00 0.000e+00 -144.640 -144.785 -0.144 S4-2 0.000e+00 0.000e+00 -144.867 -145.019 -0.151 S6-2 0.000e+00 0.000e+00 -144.933 -145.071 -0.138 S-2 0.000e+00 0.000e+00 -147.931 -148.108 -0.176 S3-2 0.000e+00 0.000e+00 -148.313 -148.472 -0.159 S2-2 0.000e+00 0.000e+00 -149.552 -149.718 -0.165 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.211 -310.255 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -926.613 -926.657 -0.044 S(6) 2.351e-04 SO4-2 1.810e-04 1.217e-04 -3.742 -3.915 -0.173 CaSO4 2.804e-05 2.810e-05 -4.552 -4.551 0.001 MgSO4 2.593e-05 2.599e-05 -4.586 -4.585 0.001 NaSO4- 7.500e-08 6.777e-08 -7.125 -7.169 -0.044 HSO4- 1.179e-09 1.065e-09 -8.929 -8.973 -0.044 CaHSO4+ 1.640e-11 1.482e-11 -10.785 -10.829 -0.044 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -2.49 -6.85 -4.36 CaSO4 Aragonite -0.16 -8.49 -8.34 CaCO3 Arsenolite -72.17 -73.55 -1.38 As2O3 Artinite -7.15 2.45 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -37.99 -29.77 8.23 As2O5 As2S3(am) -476.50 -521.40 -44.90 As2S3 As_native -86.11 -98.64 -12.53 As Brucite -5.79 11.05 16.84 Mg(OH)2 Ca3(AsO4)2:4w -19.62 -38.52 -18.91 Ca3(AsO4)2:4H2O Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -140.69 -143.55 -2.86 CH4 Claudetite -72.21 -73.55 -1.34 As2O3 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -141.34 -142.34 -1.00 H2S Halite -9.45 -7.87 1.58 NaCl Huntite -4.32 -34.28 -29.97 CaMg3(CO3)4 Hydromagnesite -14.58 -23.34 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.57 -8.60 -8.03 MgCO3 Mirabilite -10.71 -11.82 -1.11 Na2SO4:10H2O Nahcolite -5.68 -6.23 -0.55 NaHCO3 Natron -12.15 -13.47 -1.31 Na2CO3:10H2O Nesquehonite -2.98 -8.60 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -475.10 -521.40 -46.30 As2S3 Portlandite -11.65 11.15 22.80 Ca(OH)2 Realgar -186.74 -206.68 -19.94 AsS Sulfur -105.93 -120.95 -15.03 S Thenardite -11.64 -11.82 -0.18 Na2SO4 Thermonatrite -13.59 -13.46 0.12 Na2CO3:H2O Trona -18.90 -19.69 -0.80 NaHCO3:Na2CO3:2H2O Beginning of advection time step 181, cumulative pore volumes 181.000000. Beginning of advection time step 182, cumulative pore volumes 182.000000. Beginning of advection time step 183, cumulative pore volumes 183.000000. Beginning of advection time step 184, cumulative pore volumes 184.000000. Beginning of advection time step 185, cumulative pore volumes 185.000000. Beginning of advection time step 186, cumulative pore volumes 186.000000. Beginning of advection time step 187, cumulative pore volumes 187.000000. Beginning of advection time step 188, cumulative pore volumes 188.000000. Beginning of advection time step 189, cumulative pore volumes 189.000000. Beginning of advection time step 190, cumulative pore volumes 190.000000. Beginning of advection time step 191, cumulative pore volumes 191.000000. Beginning of advection time step 192, cumulative pore volumes 192.000000. Beginning of advection time step 193, cumulative pore volumes 193.000000. Beginning of advection time step 194, cumulative pore volumes 194.000000. Beginning of advection time step 195, cumulative pore volumes 195.000000. Beginning of advection time step 196, cumulative pore volumes 196.000000. Beginning of advection time step 197, cumulative pore volumes 197.000000. Beginning of advection time step 198, cumulative pore volumes 198.000000. Beginning of advection time step 199, cumulative pore volumes 199.000000. Beginning of advection time step 200, cumulative pore volumes 200.000000. Cell 1. Using solution 1. Solution after simulation 4. Using exchange 1. Exchange assemblage after simulation 5. Using surface 1. Surface assemblage after simulation 5. Using pure phase assemblage 1. Pure-phase assemblage after simulation 5. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00 Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.046e-06 ------------------------------Surface composition------------------------------ Hfo 2.383e-03 Surface charge, eq 1.278e-02 sigma, C/m**2 4.915e-02 psi, V -1.913e+00 -F*psi/RT 1.476e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 1.800e+04 m**2 for 3.000e+01 g Hfo_w 7.000e-02 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 4.990e-02 0.713 4.990e-02 -1.302 Hfo_wOH2+ 1.292e-02 0.185 1.292e-02 -1.889 Hfo_wO- 4.413e-03 0.063 4.414e-03 -2.355 Hfo_wOHSO4-2 1.719e-03 0.025 1.719e-03 -2.765 Hfo_wOHAsO4-3 8.218e-04 0.012 8.218e-04 -3.085 Hfo_wSO4- 2.231e-04 0.003 2.232e-04 -3.651 Hfo_wHAsO4- 1.234e-06 0.000 1.234e-06 -5.909 Hfo_wH2AsO4 1.035e-08 0.000 1.035e-08 -7.985 Hfo_wOCa+ 9.507e-14 0.000 9.508e-14 -13.022 Hfo_wOMg+ 7.422e-14 0.000 7.422e-14 -13.129 Hfo_wH2AsO3 2.140e-33 0.000 2.141e-33 -32.669 -----------------------------Exchange composition------------------------------ X 1.000e+00 mol Equiv- Equivalent Log Species Moles alents Fraction Gamma CaX2 3.346e-01 6.693e-01 6.693e-01 0.000 MgX2 1.648e-01 3.297e-01 3.297e-01 0.000 NaX 1.058e-03 1.058e-03 1.058e-03 0.000 HX 8.599e-06 8.599e-06 8.599e-06 0.000 -----------------------------Solution composition------------------------------ Elements Molality Moles As 1.646e-10 1.646e-10 C 7.117e-03 7.117e-03 Ca 1.841e-03 1.841e-03 Cl 1.337e-04 1.337e-04 Mg 1.426e-03 1.426e-03 Na 1.228e-04 1.228e-04 S 2.351e-04 2.351e-04 ----------------------------Description of solution---------------------------- pH = 7.046 Charge balance pe = 13.576 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 9.624e-03 Mass of water (kg) = 9.999e-01 Total alkalinity (eq/kg) = 6.053e-03 Total CO2 (mol/kg) = 7.117e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = 1.225e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 10 Total H = 1.110125e+02 Total O = 5.552494e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.231e-07 1.112e-07 -6.910 -6.954 -0.044 H+ 9.839e-08 9.000e-08 -7.007 -7.046 -0.039 H2O 5.551e+01 9.998e-01 1.744 0.000 0.000 As(3) 1.679e-37 H3AsO3 1.665e-37 1.669e-37 -36.779 -36.778 0.001 H2AsO3- 1.453e-39 1.313e-39 -38.838 -38.882 -0.044 H4AsO3+ 0.000e+00 0.000e+00 -44.084 -44.128 -0.044 HAsO3-2 0.000e+00 0.000e+00 -46.360 -46.536 -0.176 AsO3-3 0.000e+00 0.000e+00 -54.794 -55.190 -0.396 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.212 -310.256 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -926.614 -926.658 -0.044 As(5) 1.646e-10 HAsO4-2 8.400e-11 5.600e-11 -10.076 -10.252 -0.176 H2AsO4- 8.061e-11 7.284e-11 -10.094 -10.138 -0.044 AsO4-3 3.469e-15 1.393e-15 -14.460 -14.856 -0.396 H3AsO4 1.305e-15 1.308e-15 -14.884 -14.883 0.001 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -143.555 -143.554 0.001 C(4) 7.117e-03 HCO3- 5.879e-03 5.330e-03 -2.231 -2.273 -0.043 CO2 1.076e-03 1.079e-03 -2.968 -2.967 0.001 CaHCO3+ 8.741e-05 7.898e-05 -4.058 -4.102 -0.044 MgHCO3+ 6.260e-05 5.656e-05 -4.203 -4.247 -0.044 CaCO3 5.394e-06 5.406e-06 -5.268 -5.267 0.001 CO3-2 4.111e-06 2.778e-06 -5.386 -5.556 -0.170 MgCO3 2.398e-06 2.404e-06 -5.620 -5.619 0.001 NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001 NaCO3- 6.335e-09 5.724e-09 -8.198 -8.242 -0.044 Ca 1.841e-03 Ca+2 1.721e-03 1.162e-03 -2.764 -2.935 -0.171 CaHCO3+ 8.741e-05 7.898e-05 -4.058 -4.102 -0.044 CaSO4 2.815e-05 2.821e-05 -4.551 -4.550 0.001 CaCO3 5.394e-06 5.406e-06 -5.268 -5.267 0.001 CaOH+ 2.371e-09 2.142e-09 -8.625 -8.669 -0.044 CaHSO4+ 1.646e-11 1.487e-11 -10.784 -10.828 -0.044 Cl 1.337e-04 Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 Mg 1.426e-03 Mg+2 1.335e-03 9.069e-04 -2.875 -3.042 -0.168 MgHCO3+ 6.260e-05 5.656e-05 -4.203 -4.247 -0.044 MgSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 MgCO3 2.398e-06 2.404e-06 -5.620 -5.619 0.001 MgOH+ 4.049e-08 3.658e-08 -7.393 -7.437 -0.044 Na 1.228e-04 Na+ 1.224e-04 1.107e-04 -3.912 -3.956 -0.044 NaHCO3 3.310e-07 3.317e-07 -6.480 -6.479 0.001 NaSO4- 7.471e-08 6.751e-08 -7.127 -7.171 -0.044 NaCO3- 6.335e-09 5.724e-09 -8.198 -8.242 -0.044 O(0) 5.112e-04 O2 2.556e-04 2.562e-04 -3.592 -3.591 0.001 S(-2) 0.000e+00 HS- 0.000e+00 0.000e+00 -142.191 -142.235 -0.044 H2S 0.000e+00 0.000e+00 -142.340 -142.339 0.001 S5-2 0.000e+00 0.000e+00 -144.640 -144.784 -0.144 S4-2 0.000e+00 0.000e+00 -144.867 -145.018 -0.151 S6-2 0.000e+00 0.000e+00 -144.933 -145.070 -0.138 S-2 0.000e+00 0.000e+00 -147.931 -148.107 -0.176 S3-2 0.000e+00 0.000e+00 -148.313 -148.471 -0.159 S2-2 0.000e+00 0.000e+00 -149.552 -149.717 -0.165 AsS(OH)(HS)- 0.000e+00 0.000e+00 -310.212 -310.256 -0.044 As3S4(HS)2- 0.000e+00 0.000e+00 -926.614 -926.658 -0.044 S(6) 2.351e-04 SO4-2 1.811e-04 1.217e-04 -3.742 -3.915 -0.173 CaSO4 2.815e-05 2.821e-05 -4.551 -4.550 0.001 MgSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 NaSO4- 7.471e-08 6.751e-08 -7.127 -7.171 -0.044 HSO4- 1.178e-09 1.065e-09 -8.929 -8.973 -0.044 CaHSO4+ 1.646e-11 1.487e-11 -10.784 -10.828 -0.044 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -2.49 -6.85 -4.36 CaSO4 Aragonite -0.16 -8.49 -8.34 CaCO3 Arsenolite -72.18 -73.56 -1.38 As2O3 Artinite -7.15 2.45 9.60 MgCO3:Mg(OH)2:3H2O As2O5(cr) -37.99 -29.77 8.23 As2O5 As2S3(am) -476.50 -521.40 -44.90 As2S3 As_native -86.11 -98.64 -12.53 As Brucite -5.79 11.05 16.84 Mg(OH)2 Ca3(AsO4)2:4w -19.61 -38.52 -18.91 Ca3(AsO4)2:4H2O Calcite -0.01 -8.49 -8.48 CaCO3 CH4(g) -140.69 -143.55 -2.86 CH4 Claudetite -72.22 -73.56 -1.34 As2O3 CO2(g) -1.50 -2.97 -1.47 CO2 Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2 Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2 Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O H2(g) -41.24 -44.39 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O H2S(g) -141.34 -142.34 -1.00 H2S Halite -9.46 -7.87 1.58 NaCl Huntite -4.32 -34.29 -29.97 CaMg3(CO3)4 Hydromagnesite -14.58 -23.35 -8.76 Mg5(CO3)4(OH)2:4H2O Magnesite -0.57 -8.60 -8.03 MgCO3 Mirabilite -10.71 -11.83 -1.11 Na2SO4:10H2O Nahcolite -5.68 -6.23 -0.55 NaHCO3 Natron -12.16 -13.47 -1.31 Na2CO3:10H2O Nesquehonite -2.98 -8.60 -5.62 MgCO3:3H2O O2(g) -0.70 -3.59 -2.89 O2 Orpiment -475.10 -521.40 -46.30 As2S3 Portlandite -11.64 11.16 22.80 Ca(OH)2 Realgar -186.74 -206.68 -19.94 AsS Sulfur -105.93 -120.95 -15.03 S Thenardite -11.65 -11.83 -0.18 Na2SO4 Thermonatrite -13.59 -13.47 0.12 Na2CO3:H2O Trona -18.90 -19.70 -0.80 NaHCO3:Na2CO3:2H2O ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 6. ------------------------------------ ----------- End of run. -----------