Input file: ../examples/ex9 Output file: ex9.out Database file: ../database/phreeqc.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 9.--Kinetically controlled oxidation of ferrous iron. Decoupled valence states of iron. SOLUTION_MASTER_SPECIES Fe_di Fe_di+2 0.0 Fe_di 55.847 Fe_tri Fe_tri+3 0.0 Fe_tri 55.847 SOLUTION_SPECIES Fe_di+2 = Fe_di+2 log_k 0.0 Fe_tri+3 = Fe_tri+3 log_k 0.0 Fe_di+2 + H2O = Fe_diOH+ + H+ log_k -9.5 delta_h 13.20 kcal Fe_di+2 + Cl- = Fe_diCl+ log_k 0.14 Fe_di+2 + CO3-2 = Fe_diCO3 log_k 4.38 Fe_di+2 + HCO3- = Fe_diHCO3+ log_k 2.0 Fe_di+2 + SO4-2 = Fe_diSO4 log_k 2.25 delta_h 3.230 kcal Fe_di+2 + HSO4- = Fe_diHSO4+ log_k 1.08 Fe_di+2 + 2HS- = Fe_di(HS)2 log_k 8.95 Fe_di+2 + 3HS- = Fe_di(HS)3- log_k 10.987 Fe_di+2 + HPO4-2 = Fe_diHPO4 log_k 3.6 Fe_di+2 + H2PO4- = Fe_diH2PO4+ log_k 2.7 Fe_di+2 + F- = Fe_diF+ log_k 1.0 Fe_tri+3 + H2O = Fe_triOH+2 + H+ log_k -2.19 delta_h 10.4 kcal Fe_tri+3 + 2 H2O = Fe_tri(OH)2+ + 2 H+ log_k -5.67 delta_h 17.1 kcal Fe_tri+3 + 3 H2O = Fe_tri(OH)3 + 3 H+ log_k -12.56 delta_h 24.8 kcal Fe_tri+3 + 4 H2O = Fe_tri(OH)4- + 4 H+ log_k -21.6 delta_h 31.9 kcal 2 Fe_tri+3 + 2 H2O = Fe_tri2(OH)2+4 + 2 H+ log_k -2.95 delta_h 13.5 kcal 3 Fe_tri+3 + 4 H2O = Fe_tri3(OH)4+5 + 4 H+ log_k -6.3 delta_h 14.3 kcal Fe_tri+3 + Cl- = Fe_triCl+2 log_k 1.48 delta_h 5.6 kcal Fe_tri+3 + 2 Cl- = Fe_triCl2+ log_k 2.13 Fe_tri+3 + 3 Cl- = Fe_triCl3 log_k 1.13 Fe_tri+3 + SO4-2 = Fe_triSO4+ log_k 4.04 delta_h 3.91 kcal Fe_tri+3 + HSO4- = Fe_triHSO4+2 log_k 2.48 Fe_tri+3 + 2 SO4-2 = Fe_tri(SO4)2- log_k 5.38 delta_h 4.60 kcal Fe_tri+3 + HPO4-2 = Fe_triHPO4+ log_k 5.43 delta_h 5.76 kcal Fe_tri+3 + H2PO4- = Fe_triH2PO4+2 log_k 5.43 Fe_tri+3 + F- = Fe_triF+2 log_k 6.2 delta_h 2.7 kcal Fe_tri+3 + 2 F- = Fe_triF2+ log_k 10.8 delta_h 4.8 kcal Fe_tri+3 + 3 F- = Fe_triF3 log_k 14.0 delta_h 5.4 kcal PHASES Goethite Fe_triOOH + 3 H+ = Fe_tri+3 + 2 H2O log_k -1.0 END ----- TITLE ----- Example 9.--Kinetically controlled oxidation of ferrous iron. Decoupled valence states of iron. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ SOLUTION 1 pH 7.0 pe 10.0 O2(g) -0.67 Fe_di 0.1 Na 10. Cl 10. charge EQUILIBRIUM_PHASES 1 O2(g) -0.67 RATES Fe_di_ox start 10 Fe_di = TOT("Fe_di") 20 if (Fe_di <= 0) then goto 200 30 p_o2 = 10^(SI("O2(g)")) 40 moles = (2.91e-9 + 1.33e12 * (ACT("OH-"))^2 * p_o2) * Fe_di * TIME 200 SAVE moles end KINETICS 1 Fe_di_ox formula Fe_di -1.0 Fe_tri 1.0 steps 100 400 3100 10800 21600 5.04e4 8.64e4 1.728e5 1.728e5 1.728e5 1.728e5 INCREMENTAL_REACTIONS true SELECTED_OUTPUT file ex9.sel reset false USER_PUNCH headings Days Fe(2) Fe(3) pH si_goethite 10 PUNCH SIM_TIME/3600/24 TOT("Fe_di")*1e6, TOT("Fe_tri")*1e6, -LA("H+"), SI("Goethite") END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Charge balance Fe_di 1.000e-04 1.000e-04 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 13.629 Equilibrium with O2(g) Activity of water = 1.000 Ionic strength = 1.030e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.308e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = -2.549e-19 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 Total O = 5.550676e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.113e-07 1.001e-07 -6.953 -7.000 -0.046 H+ 1.096e-07 1.000e-07 -6.960 -7.000 -0.040 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045 Fe_di 1.000e-04 Fe_di+2 9.886e-05 6.510e-05 -4.005 -4.186 -0.181 Fe_diCl+ 9.149e-07 8.242e-07 -6.039 -6.084 -0.045 Fe_diOH+ 2.285e-07 2.058e-07 -6.641 -6.687 -0.045 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 NaOH 5.943e-10 5.957e-10 -9.226 -9.225 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. WARNING: Element Fe_tri has negative moles in solution, -5.977575e-06. Erroneous mole balance occurs as moles are added to produce zero moles. Usually caused by KINETICS, REACTION, or diffuse layer calculation. May be due to large time steps in early part of KINETICS simulation or negative concentrations in the diffuse layer. WARNING: Element Fe_tri has negative moles in solution, -1.366854e-06. Erroneous mole balance occurs as moles are added to produce zero moles. Usually caused by KINETICS, REACTION, or diffuse layer calculation. May be due to large time steps in early part of KINETICS simulation or negative concentrations in the diffuse layer. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 100 seconds (Incremented time: 100 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -1.058e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 9.894e-05 9.894e-05 Fe_tri 1.058e-06 1.058e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 6.048 Charge balance pe = 14.582 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.030e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.289e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 8.511e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 Total H = 1.110124e+02 Total O = 5.550676e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 9.821e-07 8.962e-07 -6.008 -6.048 -0.040 OH- 1.242e-08 1.117e-08 -7.906 -7.952 -0.046 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181 Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045 Fe_triCl3 3.282e-18 3.290e-18 -17.484 -17.483 0.001 Fe_di 9.894e-05 Fe_di+2 9.801e-05 6.455e-05 -4.009 -4.190 -0.181 Fe_diCl+ 9.071e-07 8.172e-07 -6.042 -6.088 -0.045 Fe_diOH+ 2.527e-08 2.277e-08 -7.597 -7.643 -0.045 Fe_tri 1.058e-06 Fe_tri(OH)2+ 9.336e-07 8.410e-07 -6.030 -6.075 -0.045 Fe_tri(OH)3 1.206e-07 1.209e-07 -6.919 -6.918 0.001 Fe_triOH+2 3.457e-09 2.277e-09 -8.461 -8.643 -0.181 Fe_tri(OH)4- 1.365e-10 1.229e-10 -9.865 -9.910 -0.045 Fe_tri+3 8.092e-13 3.162e-13 -12.092 -12.500 -0.408 Fe_triCl+2 1.330e-13 8.757e-14 -12.876 -13.058 -0.181 Fe_triCl2+ 3.982e-15 3.587e-15 -14.400 -14.445 -0.045 Fe_tri2(OH)2+4 7.418e-16 1.396e-16 -15.130 -15.855 -0.726 Fe_triCl3 3.282e-18 3.290e-18 -17.484 -17.483 0.001 Fe_tri3(OH)4+5 3.336e-19 2.452e-20 -18.477 -19.610 -1.134 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 NaOH 6.631e-11 6.647e-11 -10.178 -10.177 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.64 5.64 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 2. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 400 seconds (Incremented time: 500 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -7.364e-07 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 9.821e-05 9.821e-05 Fe_tri 1.794e-06 1.794e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 5.810 Charge balance pe = 14.820 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.030e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.025e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 8.443e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+02 Total O = 5.550676e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.699e-06 1.550e-06 -5.770 -5.810 -0.040 OH- 7.183e-09 6.457e-09 -8.144 -8.190 -0.046 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181 Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045 Fe_triCl3 1.745e-17 1.749e-17 -16.758 -16.757 0.001 Fe_di 9.821e-05 Fe_di+2 9.729e-05 6.408e-05 -4.012 -4.193 -0.181 Fe_diCl+ 9.005e-07 8.112e-07 -6.046 -6.091 -0.045 Fe_diOH+ 1.451e-08 1.307e-08 -7.838 -7.884 -0.045 Fe_tri 1.794e-06 Fe_tri(OH)2+ 1.660e-06 1.495e-06 -5.780 -5.825 -0.045 Fe_tri(OH)3 1.239e-07 1.242e-07 -6.907 -6.906 0.001 Fe_triOH+2 1.063e-08 7.000e-09 -7.974 -8.155 -0.181 Fe_tri(OH)4- 8.110e-11 7.306e-11 -10.091 -10.136 -0.045 Fe_tri+3 4.302e-12 1.681e-12 -11.366 -11.774 -0.408 Fe_triCl+2 7.069e-13 4.656e-13 -12.151 -12.332 -0.181 Fe_triCl2+ 2.117e-14 1.907e-14 -13.674 -13.720 -0.045 Fe_tri2(OH)2+4 7.010e-15 1.319e-15 -14.154 -14.880 -0.726 Fe_triCl3 1.745e-17 1.749e-17 -16.758 -16.757 0.001 Fe_tri3(OH)4+5 5.604e-18 4.120e-19 -17.252 -18.385 -1.134 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 NaOH 3.834e-11 3.843e-11 -10.416 -10.415 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.65 5.65 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 3. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 3100 seconds (Incremented time: 3600 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -1.614e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 9.659e-05 9.659e-05 Fe_tri 3.408e-06 3.408e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 5.525 Charge balance pe = 15.105 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.639e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 9.302e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+02 Total O = 5.550677e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 3.274e-06 2.988e-06 -5.485 -5.525 -0.040 OH- 3.726e-09 3.349e-09 -8.429 -8.475 -0.046 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181 Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045 Fe_triCl3 1.267e-16 1.270e-16 -15.897 -15.896 0.001 Fe_di 9.659e-05 Fe_di+2 9.570e-05 6.303e-05 -4.019 -4.200 -0.181 Fe_diCl+ 8.857e-07 7.979e-07 -6.053 -6.098 -0.045 Fe_diOH+ 7.403e-09 6.669e-09 -8.131 -8.176 -0.045 Fe_tri 3.408e-06 Fe_tri(OH)2+ 3.242e-06 2.921e-06 -5.489 -5.534 -0.045 Fe_tri(OH)3 1.256e-07 1.259e-07 -6.901 -6.900 0.001 Fe_triOH+2 4.003e-08 2.636e-08 -7.398 -7.579 -0.181 Fe_tri(OH)4- 4.265e-11 3.842e-11 -10.370 -10.415 -0.045 Fe_tri+3 3.123e-11 1.220e-11 -10.505 -10.913 -0.408 Fe_triCl+2 5.132e-12 3.380e-12 -11.290 -11.471 -0.181 Fe_triCl2+ 1.537e-13 1.385e-13 -12.813 -12.859 -0.045 Fe_tri2(OH)2+4 9.943e-14 1.871e-14 -13.002 -13.728 -0.725 Fe_tri3(OH)4+5 1.553e-16 1.142e-17 -15.809 -16.942 -1.134 Fe_triCl3 1.267e-16 1.270e-16 -15.897 -15.896 0.001 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 NaOH 1.989e-11 1.994e-11 -10.701 -10.700 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 4. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 10800 seconds (Incremented time: 14400 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -1.953e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 9.464e-05 9.464e-05 Fe_tri 5.361e-06 5.361e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 5.327 Charge balance pe = 15.303 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 5.592e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 6.863e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+02 Total O = 5.550677e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 5.163e-06 4.711e-06 -5.287 -5.327 -0.040 OH- 2.363e-09 2.124e-09 -8.627 -8.673 -0.046 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181 Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045 Fe_triCl3 4.990e-16 5.001e-16 -15.302 -15.301 0.001 Fe_di 9.464e-05 Fe_di+2 9.377e-05 6.176e-05 -4.028 -4.209 -0.181 Fe_diCl+ 8.679e-07 7.819e-07 -6.062 -6.107 -0.045 Fe_diOH+ 4.600e-09 4.144e-09 -8.337 -8.383 -0.045 Fe_tri 5.361e-06 Fe_tri(OH)2+ 5.135e-06 4.626e-06 -5.289 -5.335 -0.045 Fe_tri(OH)3 1.261e-07 1.264e-07 -6.899 -6.898 0.001 Fe_triOH+2 9.996e-08 6.584e-08 -7.000 -7.182 -0.181 Fe_tri+3 1.230e-10 4.806e-11 -9.910 -10.318 -0.408 Fe_tri(OH)4- 2.716e-11 2.447e-11 -10.566 -10.611 -0.045 Fe_triCl+2 2.021e-11 1.331e-11 -10.694 -10.876 -0.181 Fe_tri2(OH)2+4 6.200e-13 1.167e-13 -12.208 -12.933 -0.725 Fe_triCl2+ 6.053e-13 5.453e-13 -12.218 -12.263 -0.045 Fe_tri3(OH)4+5 1.533e-15 1.128e-16 -14.814 -15.948 -1.133 Fe_triCl3 4.990e-16 5.001e-16 -15.302 -15.301 0.001 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 NaOH 1.261e-11 1.264e-11 -10.899 -10.898 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 5. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 21600 seconds (Incremented time: 36000 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -1.875e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 9.276e-05 9.276e-05 Fe_tri 7.236e-06 7.236e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 5.197 Charge balance pe = 15.432 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.467e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 6.862e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 Total O = 5.550677e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 6.954e-06 6.346e-06 -5.158 -5.197 -0.040 OH- 1.754e-09 1.577e-09 -8.756 -8.802 -0.046 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.171e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181 Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045 Fe_triCl3 1.221e-15 1.224e-15 -14.913 -14.912 0.001 Fe_di 9.276e-05 Fe_di+2 9.191e-05 6.054e-05 -4.037 -4.218 -0.181 Fe_diCl+ 8.507e-07 7.664e-07 -6.070 -6.116 -0.045 Fe_diOH+ 3.347e-09 3.016e-09 -8.475 -8.521 -0.045 Fe_tri 7.236e-06 Fe_tri(OH)2+ 6.928e-06 6.241e-06 -5.159 -5.205 -0.045 Fe_triOH+2 1.817e-07 1.196e-07 -6.741 -6.922 -0.181 Fe_tri(OH)3 1.263e-07 1.266e-07 -6.898 -6.897 0.001 Fe_tri+3 3.010e-10 1.176e-10 -9.521 -9.929 -0.408 Fe_triCl+2 4.947e-11 3.258e-11 -10.306 -10.487 -0.181 Fe_tri(OH)4- 2.020e-11 1.819e-11 -10.695 -10.740 -0.045 Fe_tri2(OH)2+4 2.047e-12 3.853e-13 -11.689 -12.414 -0.725 Fe_triCl2+ 1.482e-12 1.335e-12 -11.829 -11.875 -0.045 Fe_tri3(OH)4+5 6.830e-15 5.024e-16 -14.166 -15.299 -1.133 Fe_triCl3 1.221e-15 1.224e-15 -14.913 -14.912 0.001 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.019e-03 -2.000 -2.045 -0.045 NaOH 9.365e-12 9.387e-12 -11.029 -11.027 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 6. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 50400 seconds (Incremented time: 86400 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -2.406e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 9.036e-05 9.036e-05 Fe_tri 9.642e-06 9.642e-06 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 5.075 Charge balance pe = 15.554 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.873e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 6.872e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+02 Total O = 5.550677e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 9.220e-06 8.414e-06 -5.035 -5.075 -0.040 OH- 1.323e-09 1.189e-09 -8.878 -8.925 -0.046 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181 Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045 Fe_triCl3 2.850e-15 2.857e-15 -14.545 -14.544 0.001 Fe_di 9.036e-05 Fe_di+2 8.953e-05 5.897e-05 -4.048 -4.229 -0.181 Fe_diCl+ 8.287e-07 7.466e-07 -6.082 -6.127 -0.045 Fe_diOH+ 2.459e-09 2.216e-09 -8.609 -8.655 -0.045 Fe_tri 9.642e-06 Fe_tri(OH)2+ 9.195e-06 8.284e-06 -5.036 -5.082 -0.045 Fe_triOH+2 3.197e-07 2.106e-07 -6.495 -6.677 -0.181 Fe_tri(OH)3 1.265e-07 1.268e-07 -6.898 -6.897 0.001 Fe_tri+3 7.023e-10 2.745e-10 -9.153 -9.561 -0.408 Fe_triCl+2 1.154e-10 7.603e-11 -9.938 -10.119 -0.181 Fe_tri(OH)4- 1.525e-11 1.374e-11 -10.817 -10.862 -0.045 Fe_tri2(OH)2+4 6.340e-12 1.193e-12 -11.198 -11.923 -0.725 Fe_triCl2+ 3.457e-12 3.115e-12 -11.461 -11.507 -0.045 Fe_tri3(OH)4+5 2.807e-14 2.065e-15 -13.552 -14.685 -1.133 Fe_triCl3 2.850e-15 2.857e-15 -14.545 -14.544 0.001 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 NaOH 7.063e-12 7.080e-12 -11.151 -11.150 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 7. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 86400 seconds (Incremented time: 172800 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -2.462e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 8.790e-05 8.790e-05 Fe_tri 1.210e-05 1.210e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 4.979 Charge balance pe = 15.651 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.029e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.233e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 6.869e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 Total O = 5.550677e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.150e-05 1.050e-05 -4.939 -4.979 -0.040 OH- 1.061e-09 9.534e-10 -8.974 -9.021 -0.046 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181 Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045 Fe_triCl3 5.536e-15 5.549e-15 -14.257 -14.256 0.001 Fe_di 8.790e-05 Fe_di+2 8.709e-05 5.737e-05 -4.060 -4.241 -0.181 Fe_diCl+ 8.062e-07 7.263e-07 -6.094 -6.139 -0.045 Fe_diOH+ 1.918e-09 1.728e-09 -8.717 -8.763 -0.045 Fe_tri 1.210e-05 Fe_tri(OH)2+ 1.148e-05 1.034e-05 -4.940 -4.985 -0.045 Fe_triOH+2 4.978e-07 3.279e-07 -6.303 -6.484 -0.181 Fe_tri(OH)3 1.266e-07 1.269e-07 -6.898 -6.897 0.001 Fe_tri+3 1.364e-09 5.332e-10 -8.865 -9.273 -0.408 Fe_triCl+2 2.242e-10 1.477e-10 -9.649 -9.831 -0.181 Fe_tri2(OH)2+4 1.537e-11 2.894e-12 -10.813 -11.539 -0.725 Fe_tri(OH)4- 1.223e-11 1.102e-11 -10.912 -10.958 -0.045 Fe_triCl2+ 6.716e-12 6.050e-12 -11.173 -11.218 -0.045 Fe_tri3(OH)4+5 8.494e-14 6.251e-15 -13.071 -14.204 -1.133 Fe_triCl3 5.536e-15 5.549e-15 -14.257 -14.256 0.001 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 NaOH 5.662e-12 5.676e-12 -11.247 -11.246 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 8. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 172800 seconds (Incremented time: 345600 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -3.088e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 8.481e-05 8.481e-05 Fe_tri 1.519e-05 1.519e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 4.884 Charge balance pe = 15.745 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.028e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.542e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 6.875e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+02 Total O = 5.550677e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.431e-05 1.306e-05 -4.844 -4.884 -0.040 OH- 8.523e-10 7.662e-10 -9.069 -9.116 -0.046 H2O 5.551e+01 9.997e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181 Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045 Fe_triCl3 1.068e-14 1.070e-14 -13.972 -13.971 0.001 Fe_di 8.481e-05 Fe_di+2 8.403e-05 5.535e-05 -4.076 -4.257 -0.181 Fe_diCl+ 7.779e-07 7.008e-07 -6.109 -6.154 -0.045 Fe_diOH+ 1.487e-09 1.340e-09 -8.828 -8.873 -0.045 Fe_tri 1.519e-05 Fe_tri(OH)2+ 1.429e-05 1.288e-05 -4.845 -4.890 -0.045 Fe_triOH+2 7.712e-07 5.080e-07 -6.113 -6.294 -0.181 Fe_tri(OH)3 1.266e-07 1.269e-07 -6.897 -6.896 0.001 Fe_tri+3 2.630e-09 1.028e-09 -8.580 -8.988 -0.408 Fe_triCl+2 4.323e-10 2.848e-10 -9.364 -9.546 -0.181 Fe_tri2(OH)2+4 3.689e-11 6.947e-12 -10.433 -11.158 -0.725 Fe_triCl2+ 1.295e-11 1.167e-11 -10.888 -10.933 -0.045 Fe_tri(OH)4- 9.835e-12 8.861e-12 -11.007 -11.053 -0.045 Fe_tri3(OH)4+5 2.539e-13 1.869e-14 -12.595 -13.728 -1.133 Fe_triCl3 1.068e-14 1.070e-14 -13.972 -13.971 0.001 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 NaOH 4.550e-12 4.561e-12 -11.342 -11.341 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 9. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 172800 seconds (Incremented time: 518400 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -2.157e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 8.265e-05 8.265e-05 Fe_tri 1.735e-05 1.735e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 4.829 Charge balance pe = 15.800 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.028e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.758e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 5.284e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 Total O = 5.550677e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.624e-05 1.482e-05 -4.789 -4.829 -0.040 OH- 7.509e-10 6.751e-10 -9.124 -9.171 -0.046 H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181 Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045 Fe_triCl3 1.561e-14 1.565e-14 -13.807 -13.806 0.001 Fe_di 8.265e-05 Fe_di+2 8.189e-05 5.395e-05 -4.087 -4.268 -0.181 Fe_diCl+ 7.581e-07 6.830e-07 -6.120 -6.166 -0.045 Fe_diOH+ 1.277e-09 1.150e-09 -8.894 -8.939 -0.045 Fe_tri 1.735e-05 Fe_tri(OH)2+ 1.622e-05 1.462e-05 -4.790 -4.835 -0.045 Fe_triOH+2 9.937e-07 6.546e-07 -6.003 -6.184 -0.181 Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 Fe_tri+3 3.845e-09 1.503e-09 -8.415 -8.823 -0.408 Fe_triCl+2 6.322e-10 4.164e-10 -9.199 -9.380 -0.181 Fe_tri2(OH)2+4 6.124e-11 1.153e-11 -10.213 -10.938 -0.725 Fe_triCl2+ 1.894e-11 1.706e-11 -10.723 -10.768 -0.045 Fe_tri(OH)4- 8.668e-12 7.809e-12 -11.062 -11.107 -0.045 Fe_tri3(OH)4+5 4.783e-13 3.522e-14 -12.320 -13.453 -1.133 Fe_triCl3 1.561e-14 1.565e-14 -13.807 -13.806 0.001 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 NaOH 4.009e-12 4.019e-12 -11.397 -11.396 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 10. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 172800 seconds (Incremented time: 691200 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -1.711e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 8.094e-05 8.094e-05 Fe_tri 1.906e-05 1.906e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 4.790 Charge balance pe = 15.839 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.028e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.929e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 5.592e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 Total O = 5.550677e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.776e-05 1.621e-05 -4.751 -4.790 -0.040 OH- 6.869e-10 6.175e-10 -9.163 -9.209 -0.046 H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181 Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045 Fe_triCl3 2.040e-14 2.045e-14 -13.690 -13.689 0.001 Fe_di 8.094e-05 Fe_di+2 8.020e-05 5.283e-05 -4.096 -4.277 -0.181 Fe_diCl+ 7.425e-07 6.689e-07 -6.129 -6.175 -0.045 Fe_diOH+ 1.144e-09 1.031e-09 -8.942 -8.987 -0.045 Fe_tri 1.906e-05 Fe_tri(OH)2+ 1.774e-05 1.598e-05 -4.751 -4.796 -0.045 Fe_triOH+2 1.188e-06 7.825e-07 -5.925 -6.107 -0.181 Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 Fe_tri+3 5.025e-09 1.965e-09 -8.299 -8.707 -0.408 Fe_triCl+2 8.261e-10 5.442e-10 -9.083 -9.264 -0.181 Fe_tri2(OH)2+4 8.749e-11 1.648e-11 -10.058 -10.783 -0.725 Fe_triCl2+ 2.475e-11 2.230e-11 -10.606 -10.652 -0.045 Fe_tri(OH)4- 7.930e-12 7.145e-12 -11.101 -11.146 -0.045 Fe_tri3(OH)4+5 7.472e-13 5.503e-14 -12.127 -13.259 -1.133 Fe_triCl3 2.040e-14 2.045e-14 -13.690 -13.689 0.001 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 NaOH 3.667e-12 3.676e-12 -11.436 -11.435 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 Reaction step 11. Using solution 1. Using pure phase assemblage 1. Using kinetics 1. Kinetics defined in simulation 2. Kinetics 1. Kinetics defined in simulation 2. Time step: 172800 seconds (Incremented time: 864000 seconds) Rate name Delta Moles Total Moles Reactant Coefficient Fe_di_ox -1.441e-06 1.000e+00 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log KT Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-02 1.020e-02 Fe_di 7.950e-05 7.950e-05 Fe_tri 2.050e-05 2.050e-05 Na 1.000e-02 1.000e-02 ----------------------------Description of solution---------------------------- pH = 4.760 Charge balance pe = 15.869 Adjusted to redox equilibrium Activity of water = 1.000 Ionic strength = 1.028e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.073e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.000 Electrical balance (eq) = 5.634e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+02 Total O = 5.550677e+01 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.902e-05 1.736e-05 -4.721 -4.760 -0.040 OH- 6.413e-10 5.765e-10 -9.193 -9.239 -0.046 H2O 5.551e+01 9.996e-01 1.744 0.000 0.000 Cl 1.020e-02 Cl- 1.020e-02 9.172e-03 -1.991 -2.038 -0.046 Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181 Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045 Fe_triCl3 2.508e-14 2.513e-14 -13.601 -13.600 0.001 Fe_di 7.950e-05 Fe_di+2 7.877e-05 5.189e-05 -4.104 -4.285 -0.181 Fe_diCl+ 7.293e-07 6.570e-07 -6.137 -6.182 -0.045 Fe_diOH+ 1.049e-09 9.450e-10 -8.979 -9.025 -0.045 Fe_tri 2.050e-05 Fe_tri(OH)2+ 1.900e-05 1.712e-05 -4.721 -4.766 -0.045 Fe_triOH+2 1.363e-06 8.979e-07 -5.866 -6.047 -0.181 Fe_tri(OH)3 1.267e-07 1.270e-07 -6.897 -6.896 0.001 Fe_tri+3 6.176e-09 2.415e-09 -8.209 -8.617 -0.408 Fe_triCl+2 1.015e-09 6.689e-10 -8.993 -9.175 -0.181 Fe_tri2(OH)2+4 1.152e-10 2.170e-11 -9.939 -10.664 -0.725 Fe_triCl2+ 3.042e-11 2.740e-11 -10.517 -10.562 -0.045 Fe_tri(OH)4- 7.405e-12 6.671e-12 -11.130 -11.176 -0.045 Fe_tri3(OH)4+5 1.054e-12 7.762e-14 -11.977 -13.110 -1.133 Fe_triCl3 2.508e-14 2.513e-14 -13.601 -13.600 0.001 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.410 -44.409 0.001 Na 1.000e-02 Na+ 1.000e-02 9.020e-03 -2.000 -2.045 -0.045 NaOH 3.424e-12 3.432e-12 -11.465 -11.464 0.001 O(0) 5.466e-04 O2 2.733e-04 2.739e-04 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Goethite 6.66 5.66 -1.00 Fe_triOOH H2(g) -41.26 -44.41 -3.15 H2 H2O(g) -1.51 0.00 1.51 H2O Halite -5.66 -4.08 1.58 NaCl O2(g) -0.67 -3.56 -2.89 O2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ ----------- End of run. -----------