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 = SR("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 step_divide 1e-4 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") USER_GRAPH Example 9 -headings _time_ Fe(2) Fe(3) pH -chart_title "Oxidation of Ferrous Iron" -axis_titles "TIME, IN DAYS" "MICROMOLE PER KILOGRAM WATER" "pH" -axis_scale secondary_y_axis 4.0 7.0 1.0 0.5 -start 10 GRAPH_X TOTAL_TIME / 3600 / 24 20 GRAPH_Y TOT("Fe_tri")*1e6, TOT("Fe_di")*1e6 30 GRAPH_SY -LA("H+") -end END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Charge balance Fe_di 1.000e-004 1.000e-004 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 7.000 pe = 13.629 Equilibrium with O2(g) Specific Conductance (uS/cm, 25 oC) = 1199 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.030e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 2.308e-007 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.914e-018 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 9 Total H = 1.110124e+002 Total O = 5.550676e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 1.113e-007 1.001e-007 -6.953 -7.000 -0.046 H+ 1.096e-007 1.000e-007 -6.960 -7.000 -0.040 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 Fe_diCl+ 9.149e-007 8.242e-007 -6.039 -6.084 -0.045 Fe_di 1.000e-004 Fe_di+2 9.886e-005 6.510e-005 -4.005 -4.186 -0.181 Fe_diCl+ 9.149e-007 8.242e-007 -6.039 -6.084 -0.045 Fe_diOH+ 2.285e-007 2.058e-007 -6.641 -6.687 -0.045 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 NaOH 5.943e-010 5.957e-010 -9.226 -9.225 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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: Negative moles in solution for Fe_tri, -5.977575e-006. Recovering... WARNING: Negative moles in solution for Fe_tri, -1.366854e-006. Recovering... 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -2.645e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 9.894e-005 9.894e-005 Fe_tri 1.058e-006 1.058e-006 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 6.048 Charge balance pe = 14.582 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1199 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.030e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.289e-006 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 8.525e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 208 Total H = 1.110124e+002 Total O = 5.550676e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 9.821e-007 8.962e-007 -6.008 -6.048 -0.040 OH- 1.242e-008 1.117e-008 -7.906 -7.952 -0.046 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 Fe_diCl+ 9.071e-007 8.172e-007 -6.042 -6.088 -0.045 Fe_triCl+2 1.330e-013 8.757e-014 -12.876 -13.058 -0.181 Fe_triCl2+ 3.982e-015 3.587e-015 -14.400 -14.445 -0.045 Fe_triCl3 3.282e-018 3.290e-018 -17.484 -17.483 0.001 Fe_di 9.894e-005 Fe_di+2 9.801e-005 6.455e-005 -4.009 -4.190 -0.181 Fe_diCl+ 9.071e-007 8.172e-007 -6.042 -6.088 -0.045 Fe_diOH+ 2.527e-008 2.277e-008 -7.597 -7.643 -0.045 Fe_tri 1.058e-006 Fe_tri(OH)2+ 9.336e-007 8.410e-007 -6.030 -6.075 -0.045 Fe_tri(OH)3 1.206e-007 1.209e-007 -6.919 -6.918 0.001 Fe_triOH+2 3.457e-009 2.277e-009 -8.461 -8.643 -0.181 Fe_tri(OH)4- 1.365e-010 1.229e-010 -9.865 -9.910 -0.045 Fe_tri+3 8.092e-013 3.162e-013 -12.092 -12.500 -0.408 Fe_triCl+2 1.330e-013 8.757e-014 -12.876 -13.058 -0.181 Fe_triCl2+ 3.982e-015 3.587e-015 -14.400 -14.445 -0.045 Fe_tri2(OH)2+4 7.418e-016 1.396e-016 -15.130 -15.855 -0.726 Fe_triCl3 3.282e-018 3.290e-018 -17.484 -17.483 0.001 Fe_tri3(OH)4+5 3.336e-019 2.452e-020 -18.477 -19.610 -1.134 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 NaOH 6.631e-011 6.647e-011 -10.178 -10.177 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-007 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -1.841e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 9.821e-005 9.821e-005 Fe_tri 1.794e-006 1.794e-006 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 5.810 Charge balance pe = 14.820 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1199 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.030e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 2.025e-006 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 8.480e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 27 Total H = 1.110124e+002 Total O = 5.550676e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.699e-006 1.550e-006 -5.770 -5.810 -0.040 OH- 7.183e-009 6.457e-009 -8.144 -8.190 -0.046 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 Fe_diCl+ 9.005e-007 8.112e-007 -6.046 -6.091 -0.045 Fe_triCl+2 7.069e-013 4.656e-013 -12.151 -12.332 -0.181 Fe_triCl2+ 2.117e-014 1.907e-014 -13.674 -13.720 -0.045 Fe_triCl3 1.745e-017 1.749e-017 -16.758 -16.757 0.001 Fe_di 9.821e-005 Fe_di+2 9.729e-005 6.408e-005 -4.012 -4.193 -0.181 Fe_diCl+ 9.005e-007 8.112e-007 -6.046 -6.091 -0.045 Fe_diOH+ 1.451e-008 1.307e-008 -7.838 -7.884 -0.045 Fe_tri 1.794e-006 Fe_tri(OH)2+ 1.660e-006 1.495e-006 -5.780 -5.825 -0.045 Fe_tri(OH)3 1.239e-007 1.242e-007 -6.907 -6.906 0.001 Fe_triOH+2 1.063e-008 7.000e-009 -7.974 -8.155 -0.181 Fe_tri(OH)4- 8.110e-011 7.306e-011 -10.091 -10.136 -0.045 Fe_tri+3 4.302e-012 1.681e-012 -11.366 -11.774 -0.408 Fe_triCl+2 7.069e-013 4.656e-013 -12.151 -12.332 -0.181 Fe_triCl2+ 2.117e-014 1.907e-014 -13.674 -13.720 -0.045 Fe_tri2(OH)2+4 7.010e-015 1.319e-015 -14.154 -14.880 -0.726 Fe_triCl3 1.745e-017 1.749e-017 -16.758 -16.757 0.001 Fe_tri3(OH)4+5 5.604e-018 4.120e-019 -17.252 -18.385 -1.134 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 NaOH 3.834e-011 3.843e-011 -10.416 -10.415 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.036e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 9.659e-005 9.659e-005 Fe_tri 3.408e-006 3.408e-006 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 5.525 Charge balance pe = 15.105 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1200 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.029e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 3.639e-006 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 9.325e-016 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 67 Total H = 1.110124e+002 Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 3.274e-006 2.988e-006 -5.485 -5.525 -0.040 OH- 3.726e-009 3.349e-009 -8.429 -8.475 -0.046 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 Fe_diCl+ 8.857e-007 7.979e-007 -6.053 -6.098 -0.045 Fe_triCl+2 5.132e-012 3.380e-012 -11.290 -11.471 -0.181 Fe_triCl2+ 1.537e-013 1.385e-013 -12.813 -12.859 -0.045 Fe_triCl3 1.267e-016 1.270e-016 -15.897 -15.896 0.001 Fe_di 9.659e-005 Fe_di+2 9.570e-005 6.303e-005 -4.019 -4.200 -0.181 Fe_diCl+ 8.857e-007 7.979e-007 -6.053 -6.098 -0.045 Fe_diOH+ 7.403e-009 6.669e-009 -8.131 -8.176 -0.045 Fe_tri 3.408e-006 Fe_tri(OH)2+ 3.242e-006 2.921e-006 -5.489 -5.534 -0.045 Fe_tri(OH)3 1.256e-007 1.259e-007 -6.901 -6.900 0.001 Fe_triOH+2 4.003e-008 2.636e-008 -7.398 -7.579 -0.181 Fe_tri(OH)4- 4.265e-011 3.842e-011 -10.370 -10.415 -0.045 Fe_tri+3 3.123e-011 1.220e-011 -10.505 -10.913 -0.408 Fe_triCl+2 5.132e-012 3.380e-012 -11.290 -11.471 -0.181 Fe_triCl2+ 1.537e-013 1.385e-013 -12.813 -12.859 -0.045 Fe_tri2(OH)2+4 9.943e-014 1.871e-014 -13.002 -13.728 -0.725 Fe_tri3(OH)4+5 1.553e-016 1.142e-017 -15.809 -16.942 -1.134 Fe_triCl3 1.267e-016 1.270e-016 -15.897 -15.896 0.001 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 NaOH 1.989e-011 1.994e-011 -10.701 -10.700 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.883e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 9.464e-005 9.464e-005 Fe_tri 5.361e-006 5.361e-006 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 5.327 Charge balance pe = 15.303 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1200 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.029e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 5.592e-006 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 6.869e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 26 Total H = 1.110124e+002 Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 5.163e-006 4.711e-006 -5.287 -5.327 -0.040 OH- 2.363e-009 2.124e-009 -8.627 -8.673 -0.046 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 Fe_diCl+ 8.679e-007 7.819e-007 -6.062 -6.107 -0.045 Fe_triCl+2 2.021e-011 1.331e-011 -10.694 -10.876 -0.181 Fe_triCl2+ 6.053e-013 5.453e-013 -12.218 -12.263 -0.045 Fe_triCl3 4.990e-016 5.001e-016 -15.302 -15.301 0.001 Fe_di 9.464e-005 Fe_di+2 9.377e-005 6.176e-005 -4.028 -4.209 -0.181 Fe_diCl+ 8.679e-007 7.819e-007 -6.062 -6.107 -0.045 Fe_diOH+ 4.600e-009 4.144e-009 -8.337 -8.383 -0.045 Fe_tri 5.361e-006 Fe_tri(OH)2+ 5.135e-006 4.626e-006 -5.289 -5.335 -0.045 Fe_tri(OH)3 1.261e-007 1.264e-007 -6.899 -6.898 0.001 Fe_triOH+2 9.996e-008 6.584e-008 -7.000 -7.182 -0.181 Fe_tri+3 1.230e-010 4.806e-011 -9.910 -10.318 -0.408 Fe_tri(OH)4- 2.716e-011 2.447e-011 -10.566 -10.611 -0.045 Fe_triCl+2 2.021e-011 1.331e-011 -10.694 -10.876 -0.181 Fe_tri2(OH)2+4 6.200e-013 1.167e-013 -12.208 -12.933 -0.725 Fe_triCl2+ 6.053e-013 5.453e-013 -12.218 -12.263 -0.045 Fe_tri3(OH)4+5 1.533e-015 1.128e-016 -14.814 -15.948 -1.133 Fe_triCl3 4.990e-016 5.001e-016 -15.302 -15.301 0.001 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 NaOH 1.261e-011 1.264e-011 -10.899 -10.898 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.689e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 9.276e-005 9.276e-005 Fe_tri 7.236e-006 7.236e-006 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 5.197 Charge balance pe = 15.432 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1201 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.029e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 7.467e-006 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 6.872e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+002 Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 6.954e-006 6.346e-006 -5.158 -5.197 -0.040 OH- 1.754e-009 1.577e-009 -8.756 -8.802 -0.046 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.171e-003 -1.991 -2.038 -0.046 Fe_diCl+ 8.507e-007 7.664e-007 -6.070 -6.116 -0.045 Fe_triCl+2 4.947e-011 3.258e-011 -10.306 -10.487 -0.181 Fe_triCl2+ 1.482e-012 1.335e-012 -11.829 -11.875 -0.045 Fe_triCl3 1.221e-015 1.224e-015 -14.913 -14.912 0.001 Fe_di 9.276e-005 Fe_di+2 9.191e-005 6.054e-005 -4.037 -4.218 -0.181 Fe_diCl+ 8.507e-007 7.664e-007 -6.070 -6.116 -0.045 Fe_diOH+ 3.347e-009 3.016e-009 -8.475 -8.521 -0.045 Fe_tri 7.236e-006 Fe_tri(OH)2+ 6.928e-006 6.241e-006 -5.159 -5.205 -0.045 Fe_triOH+2 1.817e-007 1.196e-007 -6.741 -6.922 -0.181 Fe_tri(OH)3 1.263e-007 1.266e-007 -6.898 -6.897 0.001 Fe_tri+3 3.010e-010 1.176e-010 -9.521 -9.929 -0.408 Fe_triCl+2 4.947e-011 3.258e-011 -10.306 -10.487 -0.181 Fe_tri(OH)4- 2.020e-011 1.819e-011 -10.695 -10.740 -0.045 Fe_tri2(OH)2+4 2.047e-012 3.853e-013 -11.689 -12.414 -0.725 Fe_triCl2+ 1.482e-012 1.335e-012 -11.829 -11.875 -0.045 Fe_tri3(OH)4+5 6.830e-015 5.024e-016 -14.166 -15.299 -1.133 Fe_triCl3 1.221e-015 1.224e-015 -14.913 -14.912 0.001 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.019e-003 -2.000 -2.045 -0.045 NaOH 9.365e-012 9.387e-012 -11.029 -11.027 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.017e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 9.036e-005 9.036e-005 Fe_tri 9.642e-006 9.642e-006 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 5.075 Charge balance pe = 15.554 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1202 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.029e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 9.873e-006 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 6.865e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 24 Total H = 1.110124e+002 Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 9.220e-006 8.414e-006 -5.035 -5.075 -0.040 OH- 1.323e-009 1.189e-009 -8.878 -8.925 -0.046 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 Fe_diCl+ 8.287e-007 7.466e-007 -6.082 -6.127 -0.045 Fe_triCl+2 1.154e-010 7.603e-011 -9.938 -10.119 -0.181 Fe_triCl2+ 3.457e-012 3.115e-012 -11.461 -11.507 -0.045 Fe_triCl3 2.850e-015 2.857e-015 -14.545 -14.544 0.001 Fe_di 9.036e-005 Fe_di+2 8.953e-005 5.897e-005 -4.048 -4.229 -0.181 Fe_diCl+ 8.287e-007 7.466e-007 -6.082 -6.127 -0.045 Fe_diOH+ 2.459e-009 2.216e-009 -8.609 -8.655 -0.045 Fe_tri 9.642e-006 Fe_tri(OH)2+ 9.195e-006 8.284e-006 -5.036 -5.082 -0.045 Fe_triOH+2 3.197e-007 2.106e-007 -6.495 -6.677 -0.181 Fe_tri(OH)3 1.265e-007 1.268e-007 -6.898 -6.897 0.001 Fe_tri+3 7.023e-010 2.745e-010 -9.153 -9.561 -0.408 Fe_triCl+2 1.154e-010 7.603e-011 -9.938 -10.119 -0.181 Fe_tri(OH)4- 1.525e-011 1.374e-011 -10.817 -10.862 -0.045 Fe_tri2(OH)2+4 6.340e-012 1.193e-012 -11.198 -11.923 -0.725 Fe_triCl2+ 3.457e-012 3.115e-012 -11.461 -11.507 -0.045 Fe_tri3(OH)4+5 2.807e-014 2.065e-015 -13.552 -14.685 -1.133 Fe_triCl3 2.850e-015 2.857e-015 -14.545 -14.544 0.001 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 NaOH 7.063e-012 7.080e-012 -11.151 -11.150 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -6.156e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 8.790e-005 8.790e-005 Fe_tri 1.210e-005 1.210e-005 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 4.979 Charge balance pe = 15.651 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1202 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.029e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.233e-005 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 6.867e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+002 Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.150e-005 1.050e-005 -4.939 -4.979 -0.040 OH- 1.061e-009 9.534e-010 -8.974 -9.021 -0.046 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 Fe_diCl+ 8.062e-007 7.263e-007 -6.094 -6.139 -0.045 Fe_triCl+2 2.242e-010 1.477e-010 -9.649 -9.831 -0.181 Fe_triCl2+ 6.716e-012 6.050e-012 -11.173 -11.218 -0.045 Fe_triCl3 5.536e-015 5.549e-015 -14.257 -14.256 0.001 Fe_di 8.790e-005 Fe_di+2 8.709e-005 5.737e-005 -4.060 -4.241 -0.181 Fe_diCl+ 8.062e-007 7.263e-007 -6.094 -6.139 -0.045 Fe_diOH+ 1.918e-009 1.728e-009 -8.717 -8.763 -0.045 Fe_tri 1.210e-005 Fe_tri(OH)2+ 1.148e-005 1.034e-005 -4.940 -4.985 -0.045 Fe_triOH+2 4.978e-007 3.279e-007 -6.303 -6.484 -0.181 Fe_tri(OH)3 1.266e-007 1.269e-007 -6.898 -6.897 0.001 Fe_tri+3 1.364e-009 5.332e-010 -8.865 -9.273 -0.408 Fe_triCl+2 2.242e-010 1.477e-010 -9.649 -9.831 -0.181 Fe_tri2(OH)2+4 1.537e-011 2.894e-012 -10.813 -11.539 -0.725 Fe_tri(OH)4- 1.223e-011 1.102e-011 -10.912 -10.958 -0.045 Fe_triCl2+ 6.716e-012 6.050e-012 -11.173 -11.218 -0.045 Fe_tri3(OH)4+5 8.494e-014 6.251e-015 -13.071 -14.204 -1.133 Fe_triCl3 5.536e-015 5.549e-015 -14.257 -14.256 0.001 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 NaOH 5.662e-012 5.676e-012 -11.247 -11.246 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -7.722e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 8.481e-005 8.481e-005 Fe_tri 1.519e-005 1.519e-005 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 4.884 Charge balance pe = 15.745 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1203 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.028e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.542e-005 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 6.885e-015 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 23 Total H = 1.110124e+002 Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.431e-005 1.306e-005 -4.844 -4.884 -0.040 OH- 8.523e-010 7.662e-010 -9.069 -9.116 -0.046 H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 Fe_diCl+ 7.779e-007 7.008e-007 -6.109 -6.154 -0.045 Fe_triCl+2 4.323e-010 2.848e-010 -9.364 -9.546 -0.181 Fe_triCl2+ 1.295e-011 1.167e-011 -10.888 -10.933 -0.045 Fe_triCl3 1.068e-014 1.070e-014 -13.972 -13.971 0.001 Fe_di 8.481e-005 Fe_di+2 8.403e-005 5.535e-005 -4.076 -4.257 -0.181 Fe_diCl+ 7.779e-007 7.008e-007 -6.109 -6.154 -0.045 Fe_diOH+ 1.487e-009 1.340e-009 -8.828 -8.873 -0.045 Fe_tri 1.519e-005 Fe_tri(OH)2+ 1.429e-005 1.288e-005 -4.845 -4.890 -0.045 Fe_triOH+2 7.712e-007 5.080e-007 -6.113 -6.294 -0.181 Fe_tri(OH)3 1.266e-007 1.269e-007 -6.897 -6.896 0.001 Fe_tri+3 2.630e-009 1.028e-009 -8.580 -8.988 -0.408 Fe_triCl+2 4.323e-010 2.848e-010 -9.364 -9.546 -0.181 Fe_tri2(OH)2+4 3.689e-011 6.947e-012 -10.433 -11.158 -0.725 Fe_triCl2+ 1.295e-011 1.167e-011 -10.888 -10.933 -0.045 Fe_tri(OH)4- 9.835e-012 8.861e-012 -11.007 -11.053 -0.045 Fe_tri3(OH)4+5 2.539e-013 1.869e-014 -12.595 -13.728 -1.133 Fe_triCl3 1.068e-014 1.070e-014 -13.972 -13.971 0.001 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 NaOH 4.550e-012 4.561e-012 -11.342 -11.341 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -5.394e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 8.265e-005 8.265e-005 Fe_tri 1.735e-005 1.735e-005 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 4.829 Charge balance pe = 15.800 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1204 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.028e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.758e-005 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.284e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+002 Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.624e-005 1.482e-005 -4.789 -4.829 -0.040 OH- 7.509e-010 6.751e-010 -9.124 -9.171 -0.046 H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 Fe_diCl+ 7.581e-007 6.830e-007 -6.120 -6.166 -0.045 Fe_triCl+2 6.322e-010 4.164e-010 -9.199 -9.380 -0.181 Fe_triCl2+ 1.894e-011 1.706e-011 -10.723 -10.768 -0.045 Fe_triCl3 1.561e-014 1.565e-014 -13.807 -13.806 0.001 Fe_di 8.265e-005 Fe_di+2 8.189e-005 5.395e-005 -4.087 -4.268 -0.181 Fe_diCl+ 7.581e-007 6.830e-007 -6.120 -6.166 -0.045 Fe_diOH+ 1.277e-009 1.150e-009 -8.894 -8.939 -0.045 Fe_tri 1.735e-005 Fe_tri(OH)2+ 1.622e-005 1.462e-005 -4.790 -4.835 -0.045 Fe_triOH+2 9.937e-007 6.546e-007 -6.003 -6.184 -0.181 Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 Fe_tri+3 3.845e-009 1.503e-009 -8.415 -8.823 -0.408 Fe_triCl+2 6.322e-010 4.164e-010 -9.199 -9.380 -0.181 Fe_tri2(OH)2+4 6.124e-011 1.153e-011 -10.213 -10.938 -0.725 Fe_triCl2+ 1.894e-011 1.706e-011 -10.723 -10.768 -0.045 Fe_tri(OH)4- 8.668e-012 7.809e-012 -11.062 -11.107 -0.045 Fe_tri3(OH)4+5 4.783e-013 3.522e-014 -12.320 -13.453 -1.133 Fe_triCl3 1.561e-014 1.565e-014 -13.807 -13.806 0.001 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 NaOH 4.009e-012 4.019e-012 -11.397 -11.396 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -4.279e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 8.094e-005 8.094e-005 Fe_tri 1.906e-005 1.906e-005 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 4.790 Charge balance pe = 15.839 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1205 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.028e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 1.929e-005 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.593e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+002 Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.776e-005 1.621e-005 -4.751 -4.790 -0.040 OH- 6.869e-010 6.175e-010 -9.163 -9.209 -0.046 H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 Fe_diCl+ 7.425e-007 6.689e-007 -6.129 -6.175 -0.045 Fe_triCl+2 8.261e-010 5.442e-010 -9.083 -9.264 -0.181 Fe_triCl2+ 2.475e-011 2.230e-011 -10.606 -10.652 -0.045 Fe_triCl3 2.040e-014 2.045e-014 -13.690 -13.689 0.001 Fe_di 8.094e-005 Fe_di+2 8.020e-005 5.283e-005 -4.096 -4.277 -0.181 Fe_diCl+ 7.425e-007 6.689e-007 -6.129 -6.175 -0.045 Fe_diOH+ 1.144e-009 1.031e-009 -8.942 -8.987 -0.045 Fe_tri 1.906e-005 Fe_tri(OH)2+ 1.774e-005 1.598e-005 -4.751 -4.796 -0.045 Fe_triOH+2 1.188e-006 7.825e-007 -5.925 -6.107 -0.181 Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 Fe_tri+3 5.025e-009 1.965e-009 -8.299 -8.707 -0.408 Fe_triCl+2 8.261e-010 5.442e-010 -9.083 -9.264 -0.181 Fe_tri2(OH)2+4 8.749e-011 1.648e-011 -10.058 -10.783 -0.725 Fe_triCl2+ 2.475e-011 2.230e-011 -10.606 -10.652 -0.045 Fe_tri(OH)4- 7.930e-012 7.145e-012 -11.101 -11.146 -0.045 Fe_tri3(OH)4+5 7.472e-013 5.503e-014 -12.127 -13.259 -1.133 Fe_triCl3 2.040e-014 2.045e-014 -13.690 -13.689 0.001 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 NaOH 3.667e-012 3.676e-012 -11.436 -11.435 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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-006 1.000e+000 Fe_di -1 Fe_tri 1 -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta O2(g) -0.67 -3.56 -2.89 1.000e+001 1.000e+001 -3.603e-007 -----------------------------Solution composition------------------------------ Elements Molality Moles Cl 1.020e-002 1.020e-002 Fe_di 7.950e-005 7.950e-005 Fe_tri 2.050e-005 2.050e-005 Na 1.000e-002 1.000e-002 ----------------------------Description of solution---------------------------- pH = 4.760 Charge balance pe = 15.869 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 1205 Density (g/cm3) = 0.99748 Activity of water = 1.000 Ionic strength = 1.028e-002 Mass of water (kg) = 1.000e+000 Total alkalinity (eq/kg) = 2.073e-005 Total carbon (mol/kg) = 0.000e+000 Total CO2 (mol/kg) = 0.000e+000 Temperature (deg C) = 25.00 Electrical balance (eq) = 5.636e-014 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 20 Total H = 1.110124e+002 Total O = 5.550677e+001 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma H+ 1.902e-005 1.736e-005 -4.721 -4.760 -0.040 OH- 6.413e-010 5.765e-010 -9.193 -9.239 -0.046 H2O 5.551e+001 9.996e-001 1.744 -0.000 0.000 Cl 1.020e-002 Cl- 1.020e-002 9.172e-003 -1.991 -2.038 -0.046 Fe_diCl+ 7.293e-007 6.570e-007 -6.137 -6.182 -0.045 Fe_triCl+2 1.015e-009 6.689e-010 -8.993 -9.175 -0.181 Fe_triCl2+ 3.042e-011 2.740e-011 -10.517 -10.562 -0.045 Fe_triCl3 2.508e-014 2.513e-014 -13.601 -13.600 0.001 Fe_di 7.950e-005 Fe_di+2 7.877e-005 5.189e-005 -4.104 -4.285 -0.181 Fe_diCl+ 7.293e-007 6.570e-007 -6.137 -6.182 -0.045 Fe_diOH+ 1.049e-009 9.450e-010 -8.979 -9.025 -0.045 Fe_tri 2.050e-005 Fe_tri(OH)2+ 1.900e-005 1.712e-005 -4.721 -4.766 -0.045 Fe_triOH+2 1.363e-006 8.979e-007 -5.866 -6.047 -0.181 Fe_tri(OH)3 1.267e-007 1.270e-007 -6.897 -6.896 0.001 Fe_tri+3 6.176e-009 2.415e-009 -8.209 -8.617 -0.408 Fe_triCl+2 1.015e-009 6.689e-010 -8.993 -9.175 -0.181 Fe_tri2(OH)2+4 1.152e-010 2.170e-011 -9.939 -10.664 -0.725 Fe_triCl2+ 3.042e-011 2.740e-011 -10.517 -10.562 -0.045 Fe_tri(OH)4- 7.405e-012 6.671e-012 -11.130 -11.176 -0.045 Fe_tri3(OH)4+5 1.054e-012 7.762e-014 -11.977 -13.110 -1.133 Fe_triCl3 2.508e-014 2.513e-014 -13.601 -13.600 0.001 H(0) 0.000e+000 H2 0.000e+000 0.000e+000 -44.410 -44.409 0.001 Na 1.000e-002 Na+ 1.000e-002 9.020e-003 -2.000 -2.045 -0.045 NaOH 3.424e-012 3.432e-012 -11.465 -11.464 0.001 O(0) 5.466e-004 O2 2.733e-004 2.739e-004 -3.563 -3.562 0.001 ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) 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. -----------