Input file: ../examples/ex8 Output file: ex8.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 8.--Sorption of zinc on hydrous iron oxides. SURFACE_SPECIES Hfo_sOH + H+ = Hfo_sOH2+ log_k 7.18 Hfo_sOH = Hfo_sO- + H+ log_k -8.82 Hfo_sOH + Zn+2 = Hfo_sOZn+ + H+ log_k 0.66 Hfo_wOH + H+ = Hfo_wOH2+ log_k 7.18 Hfo_wOH = Hfo_wO- + H+ log_k -8.82 Hfo_wOH + Zn+2 = Hfo_wOZn+ + H+ log_k -2.32 SURFACE 1 Hfo_sOH 5e-6 600. 0.09 Hfo_wOH 2e-4 END ----- TITLE ----- Example 8.--Sorption of zinc on hydrous iron oxides. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ SOLUTION 1 units mmol/kgw pH 8.0 Zn 0.0001 Na 100. charge N(5) 100. SELECTED_OUTPUT file Zn1e_7 reset false USER_PUNCH 10 FOR i = 5.0 to 8 STEP 0.25 20 a$ = EOL$ + "USE solution 1" + CHR$(59) + " USE surface 1" + EOL$ 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ 50 a$ = a$ + "END" + EOL$ 60 PUNCH a$ 70 NEXT i END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. -----------------------------Solution composition------------------------------ Elements Molality Moles N(5) 1.000e-01 1.000e-01 Na 1.000e-01 1.000e-01 Charge balance Zn 1.000e-07 1.000e-07 ----------------------------Description of solution---------------------------- pH = 8.000 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.330e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 7.496e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 Total O = 5.580622e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.329e-06 1.012e-06 -5.877 -5.995 -0.118 -3.37 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 1.384e-27 H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 20.00 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 1.000e-01 Na+ 1.000e-01 7.826e-02 -1.000 -1.106 -0.106 -1.23 NaOH 7.740e-18 7.921e-18 -17.111 -17.101 0.010 (0) O(0) 1.615e-38 O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 35.00 Zn 1.000e-07 Zn+2 9.102e-08 3.424e-08 -7.041 -7.465 -0.425 -23.83 ZnOH+ 4.790e-09 3.742e-09 -8.320 -8.427 -0.107 (0) Zn(OH)2 4.184e-09 4.282e-09 -8.378 -8.368 0.010 (0) Zn(OH)3- 1.727e-12 1.349e-12 -11.763 -11.870 -0.107 (0) Zn(OH)4-2 5.722e-17 2.131e-17 -16.242 -16.671 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) H2(g) -24.05 -27.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -35.19 -38.08 -2.89 O2 Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 3. ------------------------------------ SOLUTION 2 units mmol/kgw pH 8.0 Zn 0.1 Na 100. charge N(5) 100. SELECTED_OUTPUT file Zn1e_4 reset false USER_PUNCH 10 FOR i = 5 to 8 STEP 0.25 20 a$ = EOL$ + "USE solution 2" + CHR$(59) + " USE surface 1" + EOL$ 30 a$ = a$ + "EQUILIBRIUM_PHASES 1" + EOL$ 40 a$ = a$ + " Fix_H+ " + STR$(-i) + " NaOH 10.0" + EOL$ 50 a$ = a$ + "END" + EOL$ 60 PUNCH a$ 70 NEXT i END ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 2. -----------------------------Solution composition------------------------------ Elements Molality Moles N(5) 1.000e-01 1.000e-01 Na 9.981e-02 9.981e-02 Charge balance Zn 1.000e-04 1.000e-04 ----------------------------Description of solution---------------------------- pH = 8.000 pe = 4.000 Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.448e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = 7.898e-16 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 Iterations = 9 Total H = 1.110124e+02 Total O = 5.580623e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.329e-06 1.012e-06 -5.876 -5.995 -0.118 -3.37 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 1.384e-27 H2 6.918e-28 7.079e-28 -27.160 -27.150 0.010 20.00 N(5) 1.000e-01 NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.22 Na 9.981e-02 Na+ 9.981e-02 7.811e-02 -1.001 -1.107 -0.106 -1.23 NaOH 7.725e-18 7.905e-18 -17.112 -17.102 0.010 (0) O(0) 1.615e-38 O2 8.073e-39 8.261e-39 -38.093 -38.083 0.010 35.00 Zn 1.000e-04 Zn+2 9.103e-05 3.423e-05 -4.041 -4.466 -0.425 -23.83 ZnOH+ 4.789e-06 3.741e-06 -5.320 -5.427 -0.107 (0) Zn(OH)2 4.183e-06 4.280e-06 -5.379 -5.369 0.010 (0) Zn(OH)3- 1.727e-09 1.349e-09 -8.763 -8.870 -0.107 (0) Zn(OH)4-2 5.722e-14 2.131e-14 -13.242 -13.671 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) H2(g) -24.05 -27.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O O2(g) -35.19 -38.08 -2.89 O2 Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 4. ------------------------------------ PHASES Fix_H+ H+ = H+ log_k 0.0 END ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 5. ------------------------------------ SELECTED_OUTPUT file ex8.sel reset true molalities Zn+2 Hfo_wOZn+ Hfo_sOZn+ USER_PUNCH 10 USER_GRAPH 1 Example 8 -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_Balance -chart_title "Total Zn = 1e-7 molal" -axis_titles pH "MOLES PER KILOGRAM WATER" "CHARGE BALANCE, IN MILLIEQUIVALENTS" -axis_scale x_axis 5.0 8.0 1 0.25 -axis_scale y_axis 1e-11 1e-6 1 1 log -axis_scale sy_axis -0.15 0 0.03 -start 10 GRAPH_X -LA("H+") 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") 30 GRAPH_SY CHARGE_BALANCE * 1e3 -end USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -5 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.00 -5.00 0.00 NaOH is reactant 1.000e+01 1.000e+01 1.273e-04 ------------------------------Surface composition------------------------------ Hfo 1.123e-04 Surface charge, eq 2.007e-01 sigma, C/m**2 1.228e-01 psi, V -4.778e+00 -F*psi/RT 8.410e-03 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH2+ 2.778e-06 0.556 2.778e-06 -5.556 Hfo_sOH 2.182e-06 0.436 2.182e-06 -5.661 Hfo_sO- 3.928e-08 0.008 3.928e-08 -7.406 Hfo_sOZn+ 3.146e-10 0.000 3.146e-10 -9.502 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH2+ 1.111e-04 0.556 1.111e-04 -3.954 Hfo_wOH 8.730e-05 0.437 8.730e-05 -4.059 Hfo_wO- 1.571e-06 0.008 1.571e-06 -5.804 Hfo_wOZn+ 1.318e-11 0.000 1.318e-11 -10.880 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.987e-02 9.987e-02 Zn 9.967e-08 9.967e-08 ----------------------------Description of solution---------------------------- pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 1.00267 Activity of water = 0.997 Ionic strength = 9.994e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.211e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.123e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Iterations = 19 Total H = 1.110122e+02 Total O = 5.580609e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00 OH- 1.329e-09 1.012e-09 -8.877 -8.995 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 (0) N(0) 1.543e-06 N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 30.00 N(3) 2.412e-13 NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.22 Na 9.987e-02 Na+ 9.987e-02 7.817e-02 -1.001 -1.107 -0.106 -1.23 NaOH 7.731e-21 7.911e-21 -20.112 -20.102 0.010 (0) O(0) 3.858e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 35.00 Zn 9.967e-08 Zn+2 9.967e-08 3.750e-08 -7.001 -7.426 -0.425 -23.83 ZnOH+ 5.245e-12 4.098e-12 -11.280 -11.387 -0.107 (0) Zn(OH)2 4.582e-15 4.689e-15 -14.339 -14.329 0.010 (0) Zn(OH)3- 1.892e-21 1.478e-21 -20.723 -20.830 -0.107 (0) Zn(OH)4-2 6.266e-29 2.334e-29 -28.203 -28.632 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.00 -5.00 0.00 H+ H2(g) -40.24 -43.34 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -2.93 -6.10 -3.18 N2 NH3(g) -58.84 -57.04 1.80 NH3 O2(g) -2.81 -5.70 -2.89 O2 Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 6. ------------------------------------ USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -5.2500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.25 -5.25 0.00 NaOH is reactant 1.000e+01 1.000e+01 1.060e-04 ------------------------------Surface composition------------------------------ Hfo 9.671e-05 Surface charge, eq 1.728e-01 sigma, C/m**2 1.152e-01 psi, V -4.485e+00 -F*psi/RT 1.127e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 2.520e-06 0.504 2.520e-06 -5.599 Hfo_sOH2+ 2.419e-06 0.484 2.419e-06 -5.616 Hfo_sO- 6.017e-08 0.012 6.017e-08 -7.221 Hfo_sOZn+ 8.611e-10 0.000 8.612e-10 -9.065 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.008e-04 0.504 1.008e-04 -3.996 Hfo_wOH2+ 9.676e-05 0.484 9.676e-05 -4.014 Hfo_wO- 2.407e-06 0.012 2.407e-06 -5.618 Hfo_wOZn+ 3.608e-11 0.000 3.608e-11 -10.443 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.990e-02 9.990e-02 Zn 9.910e-08 9.910e-08 ----------------------------Description of solution---------------------------- pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 1.00267 Activity of water = 0.997 Ionic strength = 9.995e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -6.811e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -9.671e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 22 Total H = 1.110122e+02 Total O = 5.580611e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00 OH- 2.363e-09 1.800e-09 -8.627 -8.745 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 (0) N(0) 1.111e-06 N2 5.553e-07 5.682e-07 -6.255 -6.246 0.010 30.00 N(3) 2.843e-13 NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.22 Na 9.990e-02 Na+ 9.990e-02 7.818e-02 -1.000 -1.107 -0.106 -1.23 NaOH 1.375e-20 1.407e-20 -19.862 -19.852 0.010 (0) O(0) 2.776e-06 O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 35.00 Zn 9.910e-08 Zn+2 9.909e-08 3.728e-08 -7.004 -7.428 -0.425 -23.83 ZnOH+ 9.274e-12 7.245e-12 -11.033 -11.140 -0.107 (0) Zn(OH)2 1.441e-14 1.474e-14 -13.841 -13.831 0.010 (0) Zn(OH)3- 1.058e-20 8.262e-21 -19.976 -20.083 -0.107 (0) Zn(OH)4-2 6.230e-28 2.321e-28 -27.206 -27.634 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.25 -5.25 0.00 H+ H2(g) -40.17 -43.27 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.07 -6.25 -3.18 N2 NH3(g) -58.80 -57.01 1.80 NH3 O2(g) -2.96 -5.85 -2.89 O2 Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 7. ------------------------------------ USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -5.5000e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.50 -5.50 0.00 NaOH is reactant 1.000e+01 1.000e+01 8.812e-05 ------------------------------Surface composition------------------------------ Hfo 8.217e-05 Surface charge, eq 1.468e-01 sigma, C/m**2 1.071e-01 psi, V -4.168e+00 -F*psi/RT 1.549e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 2.820e-06 0.564 2.820e-06 -5.550 Hfo_sOH2+ 2.090e-06 0.418 2.090e-06 -5.680 Hfo_sO- 8.716e-08 0.017 8.716e-08 -7.060 Hfo_sOZn+ 2.317e-09 0.000 2.317e-09 -8.635 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.129e-04 0.564 1.129e-04 -3.947 Hfo_wOH2+ 8.365e-05 0.418 8.365e-05 -4.078 Hfo_wO- 3.488e-06 0.017 3.488e-06 -5.457 Hfo_wOZn+ 9.711e-11 0.000 9.711e-11 -10.013 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.991e-02 9.991e-02 Zn 9.759e-08 9.759e-08 ----------------------------Description of solution---------------------------- pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10330 Density (g/cm3) = 1.00267 Activity of water = 0.997 Ionic strength = 9.996e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.827e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -8.217e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Iterations = 20 Total H = 1.110123e+02 Total O = 5.580613e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00 OH- 4.202e-09 3.200e-09 -8.377 -8.495 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.098 -53.226 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 (0) N(0) 7.998e-07 N2 3.999e-07 4.092e-07 -6.398 -6.388 0.010 30.00 N(3) 3.352e-13 NO2- 3.352e-13 2.525e-13 -12.475 -12.598 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.22 Na 9.991e-02 Na+ 9.991e-02 7.820e-02 -1.000 -1.107 -0.106 -1.23 NaOH 2.446e-20 2.503e-20 -19.612 -19.602 0.010 (0) O(0) 1.997e-06 O2 9.987e-07 1.022e-06 -6.001 -5.991 0.010 35.00 Zn 9.759e-08 Zn+2 9.757e-08 3.671e-08 -7.011 -7.435 -0.425 -23.83 ZnOH+ 1.624e-11 1.269e-11 -10.789 -10.897 -0.107 (0) Zn(OH)2 4.486e-14 4.590e-14 -13.348 -13.338 0.010 (0) Zn(OH)3- 5.855e-20 4.574e-20 -19.232 -19.340 -0.107 (0) Zn(OH)4-2 6.134e-27 2.285e-27 -26.212 -26.641 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.50 -5.50 0.00 H+ H2(g) -40.10 -43.20 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.21 -6.39 -3.18 N2 NH3(g) -58.77 -56.97 1.80 NH3 O2(g) -3.10 -5.99 -2.89 O2 Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 8. ------------------------------------ USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -5.7500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.75 -5.75 0.00 NaOH is reactant 1.000e+01 1.000e+01 7.295e-05 ------------------------------Surface composition------------------------------ Hfo 6.891e-05 Surface charge, eq 1.231e-01 sigma, C/m**2 9.836e-02 psi, V -3.829e+00 -F*psi/RT 2.174e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.075e-06 0.615 3.075e-06 -5.512 Hfo_sOH2+ 1.799e-06 0.360 1.799e-06 -5.745 Hfo_sO- 1.204e-07 0.024 1.204e-07 -6.919 Hfo_sOZn+ 6.054e-09 0.001 6.054e-09 -8.218 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.231e-04 0.616 1.231e-04 -3.910 Hfo_wOH2+ 7.205e-05 0.360 7.205e-05 -4.142 Hfo_wO- 4.821e-06 0.024 4.821e-06 -5.317 Hfo_wOZn+ 2.539e-10 0.000 2.539e-10 -9.595 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.993e-02 9.993e-02 Zn 9.369e-08 9.369e-08 ----------------------------Description of solution---------------------------- pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10330 Density (g/cm3) = 1.00267 Activity of water = 0.997 Ionic strength = 9.997e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.147e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -6.891e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 21 Total H = 1.110123e+02 Total O = 5.580615e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00 OH- 7.472e-09 5.691e-09 -8.127 -8.245 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 (0) N(0) 5.752e-07 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 30.00 N(3) 3.950e-13 NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.993e-02 Na+ 9.993e-02 7.821e-02 -1.000 -1.107 -0.106 -1.23 NaOH 4.350e-20 4.451e-20 -19.362 -19.352 0.010 (0) O(0) 1.438e-06 O2 7.190e-07 7.357e-07 -6.143 -6.133 0.010 35.00 Zn 9.369e-08 Zn+2 9.366e-08 3.524e-08 -7.028 -7.453 -0.425 -23.83 ZnOH+ 2.772e-11 2.165e-11 -10.557 -10.664 -0.107 (0) Zn(OH)2 1.362e-13 1.393e-13 -12.866 -12.856 0.010 (0) Zn(OH)3- 3.161e-19 2.469e-19 -18.500 -18.607 -0.107 (0) Zn(OH)4-2 5.888e-26 2.193e-26 -25.230 -25.659 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.75 -5.75 0.00 H+ H2(g) -40.02 -43.12 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.36 -6.53 -3.18 N2 NH3(g) -58.73 -56.94 1.80 NH3 O2(g) -3.24 -6.13 -2.89 O2 Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 9. ------------------------------------ USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -6 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.00 -6.00 0.00 NaOH is reactant 1.000e+01 1.000e+01 5.994e-05 ------------------------------Surface composition------------------------------ Hfo 5.703e-05 Surface charge, eq 1.019e-01 sigma, C/m**2 8.913e-02 psi, V -3.469e+00 -F*psi/RT 3.114e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.280e-06 0.656 3.280e-06 -5.484 Hfo_sOH2+ 1.546e-06 0.309 1.546e-06 -5.811 Hfo_sO- 1.594e-07 0.032 1.594e-07 -6.797 Hfo_sOZn+ 1.484e-08 0.003 1.484e-08 -7.829 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.316e-04 0.658 1.316e-04 -3.881 Hfo_wOH2+ 6.202e-05 0.310 6.202e-05 -4.207 Hfo_wO- 6.395e-06 0.032 6.395e-06 -5.194 Hfo_wOZn+ 6.234e-10 0.000 6.234e-10 -9.205 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.994e-02 9.994e-02 Zn 8.454e-08 8.454e-08 ----------------------------Description of solution---------------------------- pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 1.00267 Activity of water = 0.997 Ionic strength = 9.997e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.198e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -5.703e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 21 Total H = 1.110123e+02 Total O = 5.580616e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00 OH- 1.329e-08 1.012e-08 -7.877 -7.995 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 (0) N(0) 4.140e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 30.00 N(3) 4.657e-13 NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.994e-02 Na+ 9.994e-02 7.822e-02 -1.000 -1.107 -0.106 -1.23 NaOH 7.736e-20 7.916e-20 -19.111 -19.101 0.010 (0) O(0) 1.035e-06 O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 35.00 Zn 8.454e-08 Zn+2 8.449e-08 3.179e-08 -7.073 -7.498 -0.425 -23.83 ZnOH+ 4.446e-11 3.474e-11 -10.352 -10.459 -0.107 (0) Zn(OH)2 3.884e-13 3.975e-13 -12.411 -12.401 0.010 (0) Zn(OH)3- 1.603e-18 1.253e-18 -17.795 -17.902 -0.107 (0) Zn(OH)4-2 5.312e-25 1.979e-25 -24.275 -24.704 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.00 -6.00 0.00 H+ H2(g) -39.95 -43.05 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.50 -6.67 -3.18 N2 NH3(g) -58.70 -56.90 1.80 NH3 O2(g) -3.38 -6.28 -2.89 O2 Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 10. ------------------------------------- USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -6.2500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.25 -6.25 0.00 NaOH is reactant 1.000e+01 1.000e+01 4.872e-05 ------------------------------Surface composition------------------------------ Hfo 4.650e-05 Surface charge, eq 8.309e-02 sigma, C/m**2 7.940e-02 psi, V -3.091e+00 -F*psi/RT 4.547e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.435e-06 0.687 3.435e-06 -5.464 Hfo_sOH2+ 1.330e-06 0.266 1.330e-06 -5.876 Hfo_sO- 2.033e-07 0.041 2.033e-07 -6.692 Hfo_sOZn+ 3.187e-08 0.006 3.187e-08 -7.497 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.383e-04 0.691 1.383e-04 -3.859 Hfo_wOH2+ 5.352e-05 0.268 5.352e-05 -4.271 Hfo_wO- 8.186e-06 0.041 8.186e-06 -5.087 Hfo_wOZn+ 1.344e-09 0.000 1.344e-09 -8.872 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.995e-02 9.995e-02 Zn 6.678e-08 6.678e-08 ----------------------------Description of solution---------------------------- pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 1.00267 Activity of water = 0.997 Ionic strength = 9.998e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -6.576e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.650e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 21 Total H = 1.110123e+02 Total O = 5.580617e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00 OH- 2.363e-08 1.800e-08 -7.627 -7.745 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 (0) N(0) 2.979e-07 N2 1.490e-07 1.524e-07 -6.827 -6.817 0.010 30.00 N(3) 5.489e-13 NO2- 5.489e-13 4.136e-13 -12.260 -12.383 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.995e-02 Na+ 9.995e-02 7.823e-02 -1.000 -1.107 -0.106 -1.23 NaOH 1.376e-19 1.408e-19 -18.861 -18.851 0.010 (0) O(0) 7.448e-07 O2 3.724e-07 3.811e-07 -6.429 -6.419 0.010 35.00 Zn 6.678e-08 Zn+2 6.672e-08 2.510e-08 -7.176 -7.600 -0.425 -23.83 ZnOH+ 6.244e-11 4.878e-11 -10.205 -10.312 -0.107 (0) Zn(OH)2 9.699e-13 9.925e-13 -12.013 -12.003 0.010 (0) Zn(OH)3- 7.120e-18 5.562e-18 -17.148 -17.255 -0.107 (0) Zn(OH)4-2 4.195e-24 1.562e-24 -23.377 -23.806 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.25 -6.25 0.00 H+ H2(g) -39.88 -42.98 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.64 -6.82 -3.18 N2 NH3(g) -58.66 -56.86 1.80 NH3 O2(g) -3.53 -6.42 -2.89 O2 Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 11. ------------------------------------- USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -6.5000e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.50 -6.50 0.00 NaOH is reactant 1.000e+01 1.000e+01 3.901e-05 ------------------------------Surface composition------------------------------ Hfo 3.724e-05 Surface charge, eq 6.654e-02 sigma, C/m**2 6.920e-02 psi, V -2.694e+00 -F*psi/RT 6.764e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.546e-06 0.709 3.546e-06 -5.450 Hfo_sOH2+ 1.148e-06 0.230 1.148e-06 -5.940 Hfo_sO- 2.509e-07 0.050 2.509e-07 -6.600 Hfo_sOZn+ 5.524e-08 0.011 5.524e-08 -7.258 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.434e-04 0.717 1.434e-04 -3.843 Hfo_wOH2+ 4.643e-05 0.232 4.643e-05 -4.333 Hfo_wO- 1.015e-05 0.051 1.015e-05 -4.994 Hfo_wOZn+ 2.339e-09 0.000 2.339e-09 -8.631 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.996e-02 9.996e-02 Zn 4.242e-08 4.242e-08 ----------------------------Description of solution---------------------------- pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 1.00267 Activity of water = 0.997 Ionic strength = 9.998e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.410e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.724e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 21 Total H = 1.110124e+02 Total O = 5.580618e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.831e-07 3.162e-07 -6.417 -6.500 -0.083 0.00 OH- 4.202e-08 3.200e-08 -7.377 -7.495 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.920 -42.911 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.955 -54.084 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 (0) N(0) 2.145e-07 N2 1.073e-07 1.098e-07 -6.970 -6.960 0.010 30.00 N(3) 6.471e-13 NO2- 6.471e-13 4.876e-13 -12.189 -12.312 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.996e-02 Na+ 9.996e-02 7.824e-02 -1.000 -1.107 -0.106 -1.23 NaOH 2.447e-19 2.504e-19 -18.611 -18.601 0.010 (0) O(0) 5.359e-07 O2 2.679e-07 2.742e-07 -6.572 -6.562 0.010 35.00 Zn 4.242e-08 Zn+2 4.235e-08 1.593e-08 -7.373 -7.798 -0.425 -23.83 ZnOH+ 7.048e-11 5.506e-11 -10.152 -10.259 -0.107 (0) Zn(OH)2 1.947e-12 1.992e-12 -11.711 -11.701 0.010 (0) Zn(OH)3- 2.541e-17 1.985e-17 -16.595 -16.702 -0.107 (0) Zn(OH)4-2 2.662e-23 9.917e-24 -22.575 -23.004 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.50 -6.50 0.00 H+ H2(g) -39.81 -42.91 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.78 -6.96 -3.18 N2 NH3(g) -58.62 -56.83 1.80 NH3 O2(g) -3.67 -6.56 -2.89 O2 Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 12. ------------------------------------- USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -6.7500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.75 -6.75 0.00 NaOH is reactant 1.000e+01 1.000e+01 3.060e-05 ------------------------------Surface composition------------------------------ Hfo 2.913e-05 Surface charge, eq 5.205e-02 sigma, C/m**2 5.854e-02 psi, V -2.278e+00 -F*psi/RT 1.024e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.624e-06 0.725 3.624e-06 -5.441 Hfo_sOH2+ 9.992e-07 0.200 9.992e-07 -6.000 Hfo_sO- 3.011e-07 0.060 3.011e-07 -6.521 Hfo_sOZn+ 7.565e-08 0.015 7.565e-08 -7.121 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.472e-04 0.736 1.472e-04 -3.832 Hfo_wOH2+ 4.058e-05 0.203 4.058e-05 -4.392 Hfo_wO- 1.223e-05 0.061 1.223e-05 -4.913 Hfo_wOZn+ 3.217e-09 0.000 3.217e-09 -8.493 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.997e-02 9.997e-02 Zn 2.114e-08 2.114e-08 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance pe = 13.094 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10332 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 9.999e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.407e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.913e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 21 Total H = 1.110124e+02 Total O = 5.580619e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00 OH- 7.473e-08 5.691e-08 -7.127 -7.245 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.169 -54.297 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 (0) N(0) 1.546e-07 N2 7.728e-08 7.908e-08 -7.112 -7.102 0.010 30.00 N(3) 7.630e-13 NO2- 7.630e-13 5.748e-13 -12.117 -12.240 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.997e-02 Na+ 9.997e-02 7.824e-02 -1.000 -1.107 -0.106 -1.23 NaOH 4.351e-19 4.453e-19 -18.361 -18.351 0.010 (0) O(0) 3.855e-07 O2 1.927e-07 1.972e-07 -6.715 -6.705 0.010 35.00 Zn 2.114e-08 Zn+2 2.107e-08 7.927e-09 -7.676 -8.101 -0.425 -23.83 ZnOH+ 6.235e-11 4.871e-11 -10.205 -10.312 -0.107 (0) Zn(OH)2 3.063e-12 3.134e-12 -11.514 -11.504 0.010 (0) Zn(OH)3- 7.111e-17 5.555e-17 -16.148 -16.255 -0.107 (0) Zn(OH)4-2 1.325e-22 4.934e-23 -21.878 -22.307 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.75 -6.75 0.00 H+ H2(g) -39.74 -42.84 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.93 -7.10 -3.18 N2 NH3(g) -58.59 -56.79 1.80 NH3 O2(g) -3.81 -6.71 -2.89 O2 Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 13. ------------------------------------- USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -7 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.00 -7.00 0.00 NaOH is reactant 1.000e+01 1.000e+01 2.327e-05 ------------------------------Surface composition------------------------------ Hfo 2.203e-05 Surface charge, eq 3.936e-02 sigma, C/m**2 4.744e-02 psi, V -1.847e+00 -F*psi/RT 1.578e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.681e-06 0.736 3.681e-06 -5.434 Hfo_sOH2+ 8.789e-07 0.176 8.789e-07 -6.056 Hfo_sO- 3.531e-07 0.071 3.531e-07 -6.452 Hfo_sOZn+ 8.746e-08 0.017 8.746e-08 -7.058 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.498e-04 0.749 1.498e-04 -3.824 Hfo_wOH2+ 3.578e-05 0.179 3.578e-05 -4.446 Hfo_wO- 1.437e-05 0.072 1.437e-05 -4.842 Hfo_wOZn+ 3.729e-09 0.000 3.729e-09 -8.428 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.998e-02 9.998e-02 Zn 8.809e-09 8.809e-09 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10332 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 9.999e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.178e-08 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.203e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 10 Total H = 1.110124e+02 Total O = 5.580619e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.329e-07 1.012e-07 -6.877 -6.995 -0.118 -3.37 H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 (0) N(0) 1.111e-07 N2 5.553e-08 5.682e-08 -7.256 -7.246 0.010 30.00 N(3) 8.991e-13 NO2- 8.991e-13 6.774e-13 -12.046 -12.169 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.998e-02 Na+ 9.998e-02 7.825e-02 -1.000 -1.107 -0.106 -1.23 NaOH 7.739e-19 7.919e-19 -18.111 -18.101 0.010 (0) O(0) 2.776e-07 O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 35.00 Zn 8.809e-09 Zn+2 8.759e-09 3.295e-09 -8.058 -8.482 -0.425 -23.83 ZnOH+ 4.609e-11 3.601e-11 -10.336 -10.444 -0.107 (0) Zn(OH)2 4.026e-12 4.120e-12 -11.395 -11.385 0.010 (0) Zn(OH)3- 1.662e-16 1.298e-16 -15.779 -15.887 -0.107 (0) Zn(OH)4-2 5.506e-22 2.051e-22 -21.259 -21.688 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.00 -7.00 0.00 H+ H2(g) -39.67 -42.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.07 -7.25 -3.18 N2 NH3(g) -58.55 -56.76 1.80 NH3 O2(g) -3.96 -6.85 -2.89 O2 Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 14. ------------------------------------- USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -7.2500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. WARNING: Fix_H+, Pure phase with add formula has not converged. SI may be a local minimum. Residual: 1.313823e-06 Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.25 -7.25 0.00 NaOH is reactant 1.000e+01 1.000e+01 1.681e-05 ------------------------------Surface composition------------------------------ Hfo 1.576e-05 Surface charge, eq 2.816e-02 sigma, C/m**2 3.596e-02 psi, V -1.400e+00 -F*psi/RT 2.467e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.720e-06 0.744 3.720e-06 -5.429 Hfo_sOH2+ 7.810e-07 0.156 7.810e-07 -6.107 Hfo_sO- 4.060e-07 0.081 4.060e-07 -6.392 Hfo_sOZn+ 9.270e-08 0.019 9.270e-08 -7.033 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.516e-04 0.758 1.516e-04 -3.819 Hfo_wOH2+ 3.183e-05 0.159 3.183e-05 -4.497 Hfo_wO- 1.655e-05 0.083 1.655e-05 -4.781 Hfo_wOZn+ 3.956e-09 0.000 3.956e-09 -8.403 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.998e-02 9.998e-02 Zn 3.340e-09 3.340e-09 ----------------------------Description of solution---------------------------- pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10332 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 9.999e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.682e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.576e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 10 Total H = 1.110124e+02 Total O = 5.580620e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.363e-07 1.800e-07 -6.627 -6.745 -0.118 -3.37 H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.598 -54.726 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 (0) N(0) 7.997e-08 N2 3.998e-08 4.091e-08 -7.398 -7.388 0.010 30.00 N(3) 1.060e-12 NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.998e-02 Na+ 9.998e-02 7.825e-02 -1.000 -1.107 -0.106 -1.23 NaOH 1.376e-18 1.408e-18 -17.861 -17.851 0.010 (0) O(0) 1.998e-07 O2 9.988e-08 1.022e-07 -7.001 -6.991 0.010 35.00 Zn 3.340e-09 Zn+2 3.304e-09 1.243e-09 -8.481 -8.906 -0.425 -23.83 ZnOH+ 3.092e-11 2.415e-11 -10.510 -10.617 -0.107 (0) Zn(OH)2 4.803e-12 4.914e-12 -11.319 -11.309 0.010 (0) Zn(OH)3- 3.526e-16 2.754e-16 -15.453 -15.560 -0.107 (0) Zn(OH)4-2 2.077e-21 7.736e-22 -20.683 -21.111 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.25 -7.25 0.00 H+ H2(g) -39.60 -42.70 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.21 -7.39 -3.18 N2 NH3(g) -58.52 -56.72 1.80 NH3 O2(g) -4.10 -6.99 -2.89 O2 Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 15. ------------------------------------- USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -7.5000e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.50 -7.50 0.00 NaOH is reactant 1.000e+01 1.000e+01 1.095e-05 ------------------------------Surface composition------------------------------ Hfo 1.014e-05 Surface charge, eq 1.812e-02 sigma, C/m**2 2.417e-02 psi, V -9.409e-01 -F*psi/RT 3.903e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.746e-06 0.749 3.746e-06 -5.426 Hfo_sOH2+ 6.998e-07 0.140 6.998e-07 -6.155 Hfo_sO- 4.594e-07 0.092 4.594e-07 -6.338 Hfo_sOZn+ 9.474e-08 0.019 9.474e-08 -7.023 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.527e-04 0.764 1.527e-04 -3.816 Hfo_wOH2+ 2.853e-05 0.143 2.853e-05 -4.545 Hfo_wO- 1.873e-05 0.094 1.873e-05 -4.727 Hfo_wOZn+ 4.045e-09 0.000 4.045e-09 -8.393 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.999e-02 9.999e-02 Zn 1.217e-09 1.217e-09 ----------------------------Description of solution---------------------------- pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10332 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.819e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.014e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 10 Total H = 1.110124e+02 Total O = 5.580621e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.202e-07 3.200e-07 -6.377 -6.495 -0.118 -3.37 H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010 (0) N(0) 5.753e-08 N2 2.876e-08 2.943e-08 -7.541 -7.531 0.010 30.00 N(3) 1.249e-12 NO2- 1.249e-12 9.412e-13 -11.903 -12.026 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.999e-02 Na+ 9.999e-02 7.826e-02 -1.000 -1.106 -0.106 -1.23 NaOH 2.447e-18 2.504e-18 -17.611 -17.601 0.010 (0) O(0) 1.438e-07 O2 7.189e-08 7.357e-08 -7.143 -7.133 0.010 35.00 Zn 1.217e-09 Zn+2 1.192e-09 4.483e-10 -8.924 -9.348 -0.425 -23.83 ZnOH+ 1.983e-11 1.549e-11 -10.703 -10.810 -0.107 (0) Zn(OH)2 5.478e-12 5.605e-12 -11.261 -11.251 0.010 (0) Zn(OH)3- 7.151e-16 5.586e-16 -15.146 -15.253 -0.107 (0) Zn(OH)4-2 7.492e-21 2.790e-21 -20.125 -20.554 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.50 -7.50 0.00 H+ H2(g) -39.52 -42.62 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.36 -7.53 -3.18 N2 NH3(g) -58.48 -56.69 1.80 NH3 O2(g) -4.24 -7.13 -2.89 O2 Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 16. ------------------------------------- USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -7.7500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.75 -7.75 0.00 NaOH is reactant 1.000e+01 1.000e+01 5.412e-06 ------------------------------Surface composition------------------------------ Hfo 4.965e-06 Surface charge, eq 8.872e-03 sigma, C/m**2 1.217e-02 psi, V -4.735e-01 -F*psi/RT 6.228e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.760e-06 0.752 3.760e-06 -5.425 Hfo_sOH2+ 6.303e-07 0.126 6.303e-07 -6.200 Hfo_sO- 5.139e-07 0.103 5.139e-07 -6.289 Hfo_sOZn+ 9.548e-08 0.019 9.548e-08 -7.020 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.533e-04 0.767 1.533e-04 -3.814 Hfo_wOH2+ 2.570e-05 0.129 2.570e-05 -4.590 Hfo_wO- 2.096e-05 0.105 2.096e-05 -4.679 Hfo_wOZn+ 4.077e-09 0.000 4.077e-09 -8.390 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 1.000e-01 1.000e-01 Zn 4.402e-10 4.402e-10 ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance pe = 11.952 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.257e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.965e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 Total O = 5.580621e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 7.473e-07 5.691e-07 -6.127 -6.245 -0.118 -3.37 H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010 (0) N(0) 4.139e-08 N2 2.070e-08 2.118e-08 -7.684 -7.674 0.010 30.00 N(3) 1.473e-12 NO2- 1.473e-12 1.109e-12 -11.832 -11.955 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 1.000e-01 Na+ 1.000e-01 7.826e-02 -1.000 -1.106 -0.106 -1.23 NaOH 4.353e-18 4.454e-18 -17.361 -17.351 0.010 (0) O(0) 1.035e-07 O2 5.174e-08 5.295e-08 -7.286 -7.276 0.010 35.00 Zn 4.402e-10 Zn+2 4.216e-10 1.586e-10 -9.375 -9.800 -0.425 -23.83 ZnOH+ 1.248e-11 9.747e-12 -10.904 -11.011 -0.107 (0) Zn(OH)2 6.129e-12 6.272e-12 -11.213 -11.203 0.010 (0) Zn(OH)3- 1.423e-15 1.111e-15 -14.847 -14.954 -0.107 (0) Zn(OH)4-2 2.651e-20 9.873e-21 -19.577 -20.006 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.75 -7.75 0.00 H+ H2(g) -39.45 -42.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.50 -7.67 -3.18 N2 NH3(g) -58.45 -56.65 1.80 NH3 O2(g) -4.38 -7.28 -2.89 O2 Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 17. ------------------------------------- USE solution 1 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -8 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -8.00 -8.00 0.00 NaOH is reactant 1.000e+01 1.000e+01 -1.389e-07 ------------------------------Surface composition------------------------------ Hfo 1.788e-08 Surface charge, eq 3.195e-05 sigma, C/m**2 4.422e-05 psi, V -1.721e-03 -F*psi/RT 9.983e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.765e-06 0.753 3.765e-06 -5.424 Hfo_sO- 5.708e-07 0.114 5.708e-07 -6.244 Hfo_sOH2+ 5.688e-07 0.114 5.688e-07 -6.245 Hfo_sOZn+ 9.575e-08 0.019 9.575e-08 -7.019 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.535e-04 0.768 1.535e-04 -3.814 Hfo_wO- 2.328e-05 0.116 2.328e-05 -4.633 Hfo_wOH2+ 2.320e-05 0.116 2.320e-05 -4.635 Hfo_wOZn+ 4.089e-09 0.000 4.089e-09 -8.388 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 1.000e-01 1.000e-01 Zn 1.628e-10 1.628e-10 ----------------------------Description of solution---------------------------- pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10333 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.317e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.788e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 11 Total H = 1.110124e+02 Total O = 5.580622e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.329e-06 1.012e-06 -5.877 -5.995 -0.118 -3.37 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 (0) N(0) 2.979e-08 N2 1.490e-08 1.524e-08 -7.827 -7.817 0.010 30.00 N(3) 1.736e-12 NO2- 1.736e-12 1.308e-12 -11.760 -11.883 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 1.000e-01 Na+ 1.000e-01 7.826e-02 -1.000 -1.106 -0.106 -1.23 NaOH 7.740e-18 7.921e-18 -17.111 -17.101 0.010 (0) O(0) 7.448e-08 O2 3.724e-08 3.811e-08 -7.429 -7.419 0.010 35.00 Zn 1.628e-10 Zn+2 1.482e-10 5.574e-11 -9.829 -10.254 -0.425 -23.83 ZnOH+ 7.797e-12 6.091e-12 -11.108 -11.215 -0.107 (0) Zn(OH)2 6.811e-12 6.969e-12 -11.167 -11.157 0.010 (0) Zn(OH)3- 2.812e-15 2.196e-15 -14.551 -14.658 -0.107 (0) Zn(OH)4-2 9.315e-20 3.469e-20 -19.031 -19.460 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -39.38 -42.48 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.64 -7.82 -3.18 N2 NH3(g) -58.41 -56.61 1.80 NH3 O2(g) -4.53 -7.42 -2.89 O2 Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 18. ------------------------------------- END ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 19. ------------------------------------- USER_GRAPH 1 -detach END ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 20. ------------------------------------- USER_GRAPH 2 Example 8 -chart_title "Total Zn = 1e-4 molal" -headings pH Zn_solute Zn_weak_sites Zn_strong_sites Charge_Balance -axis_titles pH "MOLES PER KILOGRAM WATER" "CHARGE BALANCE, IN MILLIEQUIVALENTS" -axis_scale x_axis 5.0 8.0 1 0.25 -axis_scale y_axis 1e-8 1e-3 1 1 log -axis_scale sy_axis -0.15 0 0.03 -start 10 GRAPH_X -LA("H+") 20 GRAPH_Y MOL("Zn+2"), MOL("Hfo_wOZn+"), MOL("Hfo_sOZn+") 30 GRAPH_SY CHARGE_BALANCE * 1e3 -end USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -5 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.00 -5.00 0.00 NaOH is reactant 1.000e+01 1.000e+01 1.399e-04 ------------------------------Surface composition------------------------------ Hfo 1.124e-04 Surface charge, eq 2.008e-01 sigma, C/m**2 1.228e-01 psi, V -4.779e+00 -F*psi/RT 8.404e-03 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH2+ 2.613e-06 0.523 2.613e-06 -5.583 Hfo_sOH 2.054e-06 0.411 2.054e-06 -5.687 Hfo_sOZn+ 2.959e-07 0.059 2.959e-07 -6.529 Hfo_sO- 3.700e-08 0.007 3.700e-08 -7.432 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH2+ 1.111e-04 0.555 1.111e-04 -3.954 Hfo_wOH 8.733e-05 0.437 8.733e-05 -4.059 Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803 Hfo_wOZn+ 1.317e-08 0.000 1.317e-08 -7.880 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.967e-02 9.967e-02 Zn 9.969e-05 9.969e-05 ----------------------------Description of solution---------------------------- pH = 5.000 Charge balance pe = 15.095 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10329 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.211e-05 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.124e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Iterations = 22 Total H = 1.110122e+02 Total O = 5.580609e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.212e-05 1.000e-05 -4.917 -5.000 -0.083 0.00 OH- 1.329e-09 1.012e-09 -8.877 -8.995 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.349 -43.339 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.670 -52.798 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.052 -57.042 0.010 (0) N(0) 1.543e-06 N2 7.715e-07 7.895e-07 -6.113 -6.103 0.010 30.00 N(3) 2.412e-13 NO2- 2.412e-13 1.817e-13 -12.618 -12.741 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.967e-02 Na+ 9.967e-02 7.801e-02 -1.001 -1.108 -0.106 -1.23 NaOH 7.715e-21 7.895e-21 -20.113 -20.103 0.010 (0) O(0) 3.857e-06 O2 1.929e-06 1.974e-06 -5.715 -5.705 0.010 35.00 Zn 9.969e-05 Zn+2 9.969e-05 3.750e-05 -4.001 -4.426 -0.425 -23.83 ZnOH+ 5.245e-09 4.097e-09 -8.280 -8.387 -0.107 (0) Zn(OH)2 4.582e-12 4.688e-12 -11.339 -11.329 0.010 (0) Zn(OH)3- 1.891e-18 1.478e-18 -17.723 -17.830 -0.107 (0) Zn(OH)4-2 6.267e-26 2.334e-26 -25.203 -25.632 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.00 -5.00 0.00 H+ H2(g) -40.24 -43.34 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -2.93 -6.10 -3.18 N2 NH3(g) -58.84 -57.04 1.80 NH3 O2(g) -2.81 -5.70 -2.89 O2 Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 21. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -5.2500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.25 -5.25 0.00 NaOH is reactant 1.000e+01 1.000e+01 1.178e-04 ------------------------------Surface composition------------------------------ Hfo 9.693e-05 Surface charge, eq 1.732e-01 sigma, C/m**2 1.153e-01 psi, V -4.489e+00 -F*psi/RT 1.124e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 2.154e-06 0.431 2.154e-06 -5.667 Hfo_sOH2+ 2.060e-06 0.412 2.060e-06 -5.686 Hfo_sOZn+ 7.342e-07 0.147 7.342e-07 -6.134 Hfo_sO- 5.160e-08 0.010 5.160e-08 -7.287 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.010e-04 0.505 1.010e-04 -3.996 Hfo_wOH2+ 9.657e-05 0.483 9.657e-05 -4.015 Hfo_wO- 2.419e-06 0.012 2.419e-06 -5.616 Hfo_wOZn+ 3.604e-08 0.000 3.604e-08 -7.443 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.970e-02 9.970e-02 Zn 9.923e-05 9.923e-05 ----------------------------Description of solution---------------------------- pH = 5.250 Charge balance pe = 14.809 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10328 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -6.802e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -9.693e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 22 Total H = 1.110122e+02 Total O = 5.580611e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.813e-06 5.623e-06 -5.167 -5.250 -0.083 0.00 OH- 2.363e-09 1.800e-09 -8.627 -8.745 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.278 -43.268 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.884 -53.012 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.017 -57.007 0.010 (0) N(0) 1.110e-06 N2 5.552e-07 5.682e-07 -6.256 -6.246 0.010 30.00 N(3) 2.843e-13 NO2- 2.843e-13 2.142e-13 -12.546 -12.669 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.970e-02 Na+ 9.970e-02 7.802e-02 -1.001 -1.108 -0.106 -1.23 NaOH 1.372e-20 1.404e-20 -19.863 -19.853 0.010 (0) O(0) 2.776e-06 O2 1.388e-06 1.420e-06 -5.858 -5.848 0.010 35.00 Zn 9.923e-05 Zn+2 9.922e-05 3.732e-05 -4.003 -4.428 -0.425 -23.83 ZnOH+ 9.283e-09 7.252e-09 -8.032 -8.140 -0.107 (0) Zn(OH)2 1.442e-11 1.476e-11 -10.841 -10.831 0.010 (0) Zn(OH)3- 1.059e-17 8.270e-18 -16.975 -17.082 -0.107 (0) Zn(OH)4-2 6.238e-25 2.323e-25 -24.205 -24.634 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.25 -5.25 0.00 H+ H2(g) -40.17 -43.27 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.07 -6.25 -3.18 N2 NH3(g) -58.80 -57.01 1.80 NH3 O2(g) -2.96 -5.85 -2.89 O2 Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 22. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -5.5000e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.50 -5.50 0.00 NaOH is reactant 1.000e+01 1.000e+01 9.835e-05 ------------------------------Surface composition------------------------------ Hfo 8.263e-05 Surface charge, eq 1.476e-01 sigma, C/m**2 1.073e-01 psi, V -4.178e+00 -F*psi/RT 1.533e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 1.934e-06 0.387 1.934e-06 -5.713 Hfo_sOZn+ 1.585e-06 0.317 1.585e-06 -5.800 Hfo_sOH2+ 1.420e-06 0.284 1.420e-06 -5.848 Hfo_sO- 6.038e-08 0.012 6.038e-08 -7.219 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.132e-04 0.566 1.132e-04 -3.946 Hfo_wOH2+ 8.312e-05 0.416 8.312e-05 -4.080 Hfo_wO- 3.535e-06 0.018 3.535e-06 -5.452 Hfo_wOZn+ 9.718e-08 0.000 9.718e-08 -7.012 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.972e-02 9.972e-02 Zn 9.832e-05 9.832e-05 ----------------------------Description of solution---------------------------- pH = 5.500 Charge balance pe = 14.523 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10328 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.811e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -8.263e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Iterations = 22 Total H = 1.110123e+02 Total O = 5.580613e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.831e-06 3.162e-06 -5.417 -5.500 -0.083 0.00 OH- 4.202e-09 3.200e-09 -8.376 -8.495 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.206 -43.196 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010 (0) N(0) 7.992e-07 N2 3.996e-07 4.089e-07 -6.398 -6.388 0.010 30.00 N(3) 3.351e-13 NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.972e-02 Na+ 9.972e-02 7.804e-02 -1.001 -1.108 -0.106 -1.23 NaOH 2.441e-20 2.498e-20 -19.612 -19.602 0.010 (0) O(0) 1.998e-06 O2 9.990e-07 1.022e-06 -6.000 -5.990 0.010 35.00 Zn 9.832e-05 Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -23.83 ZnOH+ 1.636e-08 1.278e-08 -7.786 -7.894 -0.107 (0) Zn(OH)2 4.518e-11 4.623e-11 -10.345 -10.335 0.010 (0) Zn(OH)3- 5.898e-17 4.607e-17 -16.229 -16.337 -0.107 (0) Zn(OH)4-2 6.180e-24 2.301e-24 -23.209 -23.638 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.50 -5.50 0.00 H+ H2(g) -40.10 -43.20 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.21 -6.39 -3.18 N2 NH3(g) -58.77 -56.97 1.80 NH3 O2(g) -3.10 -5.99 -2.89 O2 Zn(OH)2(e) -4.94 6.56 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 23. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -5.7500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -5.75 -5.75 0.00 NaOH is reactant 1.000e+01 1.000e+01 8.085e-05 ------------------------------Surface composition------------------------------ Hfo 6.973e-05 Surface charge, eq 1.246e-01 sigma, C/m**2 9.892e-02 psi, V -3.850e+00 -F*psi/RT 2.127e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 2.764e-06 0.553 2.764e-06 -5.558 Hfo_sOH 1.386e-06 0.277 1.386e-06 -5.858 Hfo_sOH2+ 7.938e-07 0.159 7.938e-07 -6.100 Hfo_sO- 5.546e-08 0.011 5.546e-08 -7.256 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.239e-04 0.619 1.239e-04 -3.907 Hfo_wOH2+ 7.092e-05 0.355 7.092e-05 -4.149 Hfo_wO- 4.955e-06 0.025 4.955e-06 -5.305 Hfo_wOZn+ 2.586e-07 0.001 2.586e-07 -6.587 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.973e-02 9.973e-02 Zn 9.698e-05 9.698e-05 ----------------------------Description of solution---------------------------- pH = 5.750 Charge balance pe = 14.237 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10328 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.118e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -6.973e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 22 Total H = 1.110123e+02 Total O = 5.580615e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.155e-06 1.778e-06 -5.667 -5.750 -0.083 0.00 OH- 7.473e-09 5.691e-09 -8.126 -8.245 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.135 -43.125 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010 (0) N(0) 5.751e-07 N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010 30.00 N(3) 3.950e-13 NO2- 3.950e-13 2.976e-13 -12.403 -12.526 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.973e-02 Na+ 9.973e-02 7.805e-02 -1.001 -1.108 -0.106 -1.23 NaOH 4.341e-20 4.442e-20 -19.362 -19.352 0.010 (0) O(0) 1.438e-06 O2 7.189e-07 7.357e-07 -6.143 -6.133 0.010 35.00 Zn 9.698e-05 Zn+2 9.695e-05 3.646e-05 -4.013 -4.438 -0.425 -23.83 ZnOH+ 2.868e-08 2.241e-08 -7.542 -7.650 -0.107 (0) Zn(OH)2 1.409e-10 1.442e-10 -9.851 -9.841 0.010 (0) Zn(OH)3- 3.271e-16 2.555e-16 -15.485 -15.593 -0.107 (0) Zn(OH)4-2 6.095e-23 2.270e-23 -22.215 -22.644 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -5.75 -5.75 0.00 H+ H2(g) -40.02 -43.12 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.36 -6.53 -3.18 N2 NH3(g) -58.73 -56.94 1.80 NH3 O2(g) -3.24 -6.13 -2.89 O2 Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 24. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -6 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.00 -6.00 0.00 NaOH is reactant 1.000e+01 1.000e+01 6.525e-05 ------------------------------Surface composition------------------------------ Hfo 5.823e-05 Surface charge, eq 1.041e-01 sigma, C/m**2 9.012e-02 psi, V -3.508e+00 -F*psi/RT 2.997e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 3.829e-06 0.766 3.829e-06 -5.417 Hfo_sOH 7.788e-07 0.156 7.788e-07 -6.109 Hfo_sOH2+ 3.532e-07 0.071 3.532e-07 -6.452 Hfo_sO- 3.934e-08 0.008 3.934e-08 -7.405 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.325e-04 0.663 1.325e-04 -3.878 Hfo_wOH2+ 6.010e-05 0.301 6.010e-05 -4.221 Hfo_wO- 6.694e-06 0.033 6.694e-06 -5.174 Hfo_wOZn+ 6.822e-07 0.003 6.822e-07 -6.166 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.975e-02 9.975e-02 Zn 9.549e-05 9.549e-05 ----------------------------Description of solution---------------------------- pH = 6.000 Charge balance pe = 13.952 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10329 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.147e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -5.823e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 22 Total H = 1.110123e+02 Total O = 5.580617e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 1.212e-06 1.000e-06 -5.917 -6.000 -0.083 0.00 OH- 1.329e-08 1.012e-08 -7.876 -7.995 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -43.063 -43.053 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010 (0) N(0) 4.139e-07 N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010 30.00 N(3) 4.657e-13 NO2- 4.657e-13 3.508e-13 -12.332 -12.455 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.975e-02 Na+ 9.975e-02 7.806e-02 -1.001 -1.108 -0.106 -1.23 NaOH 7.720e-20 7.900e-20 -19.112 -19.102 0.010 (0) O(0) 1.035e-06 O2 5.174e-07 5.295e-07 -6.286 -6.276 0.010 35.00 Zn 9.549e-05 Zn+2 9.544e-05 3.590e-05 -4.020 -4.445 -0.425 -23.83 ZnOH+ 5.021e-08 3.922e-08 -7.299 -7.406 -0.107 (0) Zn(OH)2 4.386e-10 4.488e-10 -9.358 -9.348 0.010 (0) Zn(OH)3- 1.811e-15 1.414e-15 -14.742 -14.849 -0.107 (0) Zn(OH)4-2 6.000e-22 2.234e-22 -21.222 -21.651 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.00 -6.00 0.00 H+ H2(g) -39.95 -43.05 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.50 -6.67 -3.18 N2 NH3(g) -58.70 -56.90 1.80 NH3 O2(g) -3.38 -6.28 -2.89 O2 Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 25. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -6.2500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.25 -6.25 0.00 NaOH is reactant 1.000e+01 1.000e+01 5.096e-05 ------------------------------Surface composition------------------------------ Hfo 4.813e-05 Surface charge, eq 8.601e-02 sigma, C/m**2 8.101e-02 psi, V -3.153e+00 -F*psi/RT 4.272e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 4.478e-06 0.896 4.478e-06 -5.349 Hfo_sOH 3.661e-07 0.073 3.661e-07 -6.436 Hfo_sOH2+ 1.331e-07 0.027 1.331e-07 -6.876 Hfo_sO- 2.307e-08 0.005 2.307e-08 -7.637 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.389e-04 0.695 1.389e-04 -3.857 Hfo_wOH2+ 5.052e-05 0.253 5.052e-05 -4.297 Hfo_wO- 8.755e-06 0.044 8.755e-06 -5.058 Hfo_wOZn+ 1.779e-06 0.009 1.779e-06 -5.750 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.976e-02 9.976e-02 Zn 9.374e-05 9.374e-05 ----------------------------Description of solution---------------------------- pH = 6.250 Charge balance pe = 13.666 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10329 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -5.674e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -4.813e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 Total H = 1.110124e+02 Total O = 5.580618e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 6.813e-07 5.623e-07 -6.167 -6.250 -0.083 0.00 OH- 2.363e-08 1.800e-08 -7.626 -7.745 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.992 -42.982 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.741 -53.869 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.874 -56.864 0.010 (0) N(0) 2.980e-07 N2 1.490e-07 1.525e-07 -6.827 -6.817 0.010 30.00 N(3) 5.490e-13 NO2- 5.490e-13 4.136e-13 -12.260 -12.383 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.976e-02 Na+ 9.976e-02 7.807e-02 -1.001 -1.107 -0.106 -1.23 NaOH 1.373e-19 1.405e-19 -18.862 -18.852 0.010 (0) O(0) 7.446e-07 O2 3.723e-07 3.810e-07 -6.429 -6.419 0.010 35.00 Zn 9.374e-05 Zn+2 9.365e-05 3.522e-05 -4.028 -4.453 -0.425 -23.83 ZnOH+ 8.762e-08 6.845e-08 -7.057 -7.165 -0.107 (0) Zn(OH)2 1.361e-09 1.393e-09 -8.866 -8.856 0.010 (0) Zn(OH)3- 9.992e-15 7.805e-15 -14.000 -14.108 -0.107 (0) Zn(OH)4-2 5.888e-21 2.192e-21 -20.230 -20.659 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.25 -6.25 0.00 H+ H2(g) -39.88 -42.98 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.64 -6.82 -3.18 N2 NH3(g) -58.66 -56.86 1.80 NH3 O2(g) -3.53 -6.42 -2.89 O2 Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 26. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -6.5000e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.50 -6.50 0.00 NaOH is reactant 1.000e+01 1.000e+01 3.595e-05 ------------------------------Surface composition------------------------------ Hfo 3.959e-05 Surface charge, eq 7.074e-02 sigma, C/m**2 7.194e-02 psi, V -2.800e+00 -F*psi/RT 6.079e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 4.781e-06 0.956 4.781e-06 -5.320 Hfo_sOH 1.597e-07 0.032 1.597e-07 -6.797 Hfo_sOH2+ 4.647e-08 0.009 4.647e-08 -7.333 Hfo_sO- 1.257e-08 0.003 1.257e-08 -7.901 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.428e-04 0.714 1.428e-04 -3.845 Hfo_wOH2+ 4.154e-05 0.208 4.154e-05 -4.382 Hfo_wO- 1.124e-05 0.056 1.124e-05 -4.949 Hfo_wOZn+ 4.475e-06 0.022 4.475e-06 -5.349 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.978e-02 9.978e-02 Zn 9.074e-05 9.074e-05 ----------------------------Description of solution---------------------------- pH = 6.500 Charge balance pe = 13.380 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10329 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.821e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.959e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 Total H = 1.110124e+02 Total O = 5.580620e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 3.832e-07 3.162e-07 -6.417 -6.500 -0.083 0.00 OH- 4.202e-08 3.200e-08 -7.376 -7.495 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.920 -42.910 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.955 -54.083 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.838 -56.828 0.010 (0) N(0) 2.146e-07 N2 1.073e-07 1.098e-07 -6.969 -6.959 0.010 30.00 N(3) 6.472e-13 NO2- 6.472e-13 4.875e-13 -12.189 -12.312 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.978e-02 Na+ 9.978e-02 7.809e-02 -1.001 -1.107 -0.106 -1.23 NaOH 2.442e-19 2.499e-19 -18.612 -18.602 0.010 (0) O(0) 5.358e-07 O2 2.679e-07 2.741e-07 -6.572 -6.562 0.010 35.00 Zn 9.074e-05 Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -23.83 ZnOH+ 1.507e-07 1.177e-07 -6.822 -6.929 -0.107 (0) Zn(OH)2 4.163e-09 4.260e-09 -8.381 -8.371 0.010 (0) Zn(OH)3- 5.435e-14 4.246e-14 -13.265 -13.372 -0.107 (0) Zn(OH)4-2 5.695e-20 2.121e-20 -19.245 -19.674 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.50 -6.50 0.00 H+ H2(g) -39.81 -42.91 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.78 -6.96 -3.18 N2 NH3(g) -58.62 -56.83 1.80 NH3 O2(g) -3.67 -6.56 -2.89 O2 Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 27. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -6.7500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -6.75 -6.75 0.00 NaOH is reactant 1.000e+01 1.000e+01 1.707e-05 ------------------------------Surface composition------------------------------ Hfo 3.289e-05 Surface charge, eq 5.878e-02 sigma, C/m**2 6.370e-02 psi, V -2.479e+00 -F*psi/RT 8.379e-02 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 4.905e-06 0.981 4.905e-06 -5.309 Hfo_sOH 7.160e-08 0.014 7.160e-08 -7.145 Hfo_sOH2+ 1.615e-08 0.003 1.615e-08 -7.792 Hfo_sO- 7.272e-09 0.001 7.272e-09 -8.138 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.430e-04 0.715 1.430e-04 -3.845 Hfo_wOH2+ 3.224e-05 0.161 3.224e-05 -4.492 Hfo_wO- 1.452e-05 0.073 1.452e-05 -4.838 Hfo_wOZn+ 1.026e-05 0.051 1.026e-05 -4.989 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.980e-02 9.980e-02 Zn 8.484e-05 8.484e-05 ----------------------------Description of solution---------------------------- pH = 6.750 Charge balance pe = 13.095 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10330 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.341e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -3.289e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 23 Total H = 1.110124e+02 Total O = 5.580621e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol H+ 2.155e-07 1.778e-07 -6.667 -6.750 -0.083 0.00 OH- 7.473e-08 5.691e-08 -7.126 -7.245 -0.118 -3.37 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.849 -42.839 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.170 -54.298 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.802 -56.792 0.010 (0) N(0) 1.543e-07 N2 7.715e-08 7.895e-08 -7.113 -7.103 0.010 30.00 N(3) 7.627e-13 NO2- 7.627e-13 5.746e-13 -12.118 -12.241 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.980e-02 Na+ 9.980e-02 7.810e-02 -1.001 -1.107 -0.106 -1.23 NaOH 4.344e-19 4.445e-19 -18.362 -18.352 0.010 (0) O(0) 3.857e-07 O2 1.929e-07 1.974e-07 -6.715 -6.705 0.010 35.00 Zn 8.484e-05 Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -23.83 ZnOH+ 2.502e-07 1.955e-07 -6.602 -6.709 -0.107 (0) Zn(OH)2 1.229e-08 1.258e-08 -7.910 -7.900 0.010 (0) Zn(OH)3- 2.853e-13 2.229e-13 -12.545 -12.652 -0.107 (0) Zn(OH)4-2 5.317e-19 1.980e-19 -18.274 -18.703 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -6.75 -6.75 0.00 H+ H2(g) -39.74 -42.84 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.93 -7.10 -3.18 N2 NH3(g) -58.59 -56.79 1.80 NH3 O2(g) -3.81 -6.70 -2.89 O2 Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 28. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -7 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.00 -7.00 0.00 NaOH is reactant 1.000e+01 1.000e+01 -7.638e-06 ------------------------------Surface composition------------------------------ Hfo 2.820e-05 Surface charge, eq 5.040e-02 sigma, C/m**2 5.718e-02 psi, V -2.226e+00 -F*psi/RT 1.080e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 4.953e-06 0.991 4.953e-06 -5.305 Hfo_sOH 3.576e-08 0.007 3.576e-08 -7.447 Hfo_sOH2+ 5.846e-09 0.001 5.846e-09 -8.233 Hfo_sO- 5.011e-09 0.001 5.011e-09 -8.300 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.381e-04 0.690 1.381e-04 -3.860 Hfo_wOH2+ 2.257e-05 0.113 2.257e-05 -4.646 Hfo_wOZn+ 2.002e-05 0.100 2.002e-05 -4.698 Hfo_wO- 1.935e-05 0.097 1.935e-05 -4.713 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.982e-02 9.982e-02 Zn 7.502e-05 7.502e-05 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 12.809 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10330 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.728e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.820e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 Total H = 1.110125e+02 Total O = 5.580624e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.329e-07 1.012e-07 -6.876 -6.995 -0.118 -3.37 H+ 1.212e-07 1.000e-07 -6.917 -7.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010 (0) N(0) 1.110e-07 N2 5.552e-08 5.682e-08 -7.256 -7.246 0.010 30.00 N(3) 8.991e-13 NO2- 8.991e-13 6.773e-13 -12.046 -12.169 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.982e-02 Na+ 9.982e-02 7.812e-02 -1.001 -1.107 -0.106 -1.23 NaOH 7.726e-19 7.906e-19 -18.112 -18.102 0.010 (0) O(0) 2.776e-07 O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010 35.00 Zn 7.502e-05 Zn+2 7.459e-05 2.806e-05 -4.127 -4.552 -0.425 -23.83 ZnOH+ 3.925e-07 3.066e-07 -6.406 -6.513 -0.107 (0) Zn(OH)2 3.428e-08 3.508e-08 -7.465 -7.455 0.010 (0) Zn(OH)3- 1.415e-12 1.106e-12 -11.849 -11.956 -0.107 (0) Zn(OH)4-2 4.689e-18 1.746e-18 -17.329 -17.758 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.00 -7.00 0.00 H+ H2(g) -39.67 -42.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.07 -7.25 -3.18 N2 NH3(g) -58.55 -56.76 1.80 NH3 O2(g) -3.96 -6.85 -2.89 O2 Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 29. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -7.2500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.25 -7.25 0.00 NaOH is reactant 1.000e+01 1.000e+01 -3.629e-05 ------------------------------Surface composition------------------------------ Hfo 2.513e-05 Surface charge, eq 4.491e-02 sigma, C/m**2 5.251e-02 psi, V -2.044e+00 -F*psi/RT 1.295e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 4.973e-06 0.995 4.973e-06 -5.303 Hfo_sOH 2.032e-08 0.004 2.032e-08 -7.692 Hfo_sO- 4.223e-09 0.001 4.223e-09 -8.374 Hfo_sOH2+ 2.240e-09 0.000 2.240e-09 -8.650 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.270e-04 0.635 1.270e-04 -3.896 Hfo_wOZn+ 3.256e-05 0.163 3.256e-05 -4.487 Hfo_wO- 2.640e-05 0.132 2.640e-05 -4.578 Hfo_wOH2+ 1.401e-05 0.070 1.401e-05 -4.854 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.985e-02 9.985e-02 Zn 6.247e-05 6.247e-05 ----------------------------Description of solution---------------------------- pH = 7.250 Charge balance pe = 12.523 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10330 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.261e-07 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.513e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 Total H = 1.110125e+02 Total O = 5.580627e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.363e-07 1.800e-07 -6.627 -6.745 -0.118 -3.37 H+ 6.813e-08 5.623e-08 -7.167 -7.250 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.598 -54.726 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010 (0) N(0) 7.994e-08 N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010 30.00 N(3) 1.060e-12 NO2- 1.060e-12 7.985e-13 -11.975 -12.098 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.985e-02 Na+ 9.985e-02 7.814e-02 -1.001 -1.107 -0.106 -1.23 NaOH 1.374e-18 1.406e-18 -17.862 -17.852 0.010 (0) O(0) 1.998e-07 O2 9.989e-08 1.022e-07 -7.000 -6.990 0.010 35.00 Zn 6.247e-05 Zn+2 6.180e-05 2.325e-05 -4.209 -4.634 -0.425 -23.83 ZnOH+ 5.782e-07 4.517e-07 -6.238 -6.345 -0.107 (0) Zn(OH)2 8.982e-08 9.191e-08 -7.047 -7.037 0.010 (0) Zn(OH)3- 6.594e-12 5.151e-12 -11.181 -11.288 -0.107 (0) Zn(OH)4-2 3.885e-17 1.447e-17 -16.411 -16.840 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.25 -7.25 0.00 H+ H2(g) -39.60 -42.70 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.21 -7.39 -3.18 N2 NH3(g) -58.52 -56.72 1.80 NH3 O2(g) -4.10 -6.99 -2.89 O2 Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 30. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -7.5000e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.50 -7.50 0.00 NaOH is reactant 1.000e+01 1.000e+01 -6.534e-05 ------------------------------Surface composition------------------------------ Hfo 2.289e-05 Surface charge, eq 4.091e-02 sigma, C/m**2 4.888e-02 psi, V -1.903e+00 -F*psi/RT 1.492e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 4.982e-06 0.996 4.982e-06 -5.303 Hfo_sOH 1.269e-08 0.003 1.269e-08 -7.896 Hfo_sO- 4.073e-09 0.001 4.073e-09 -8.390 Hfo_sOH2+ 9.061e-10 0.000 9.061e-10 -9.043 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.109e-04 0.555 1.109e-04 -3.955 Hfo_wOZn+ 4.559e-05 0.228 4.559e-05 -4.341 Hfo_wO- 3.559e-05 0.178 3.559e-05 -4.449 Hfo_wOH2+ 7.917e-06 0.040 7.917e-06 -5.101 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.988e-02 9.988e-02 Zn 4.943e-05 4.943e-05 ----------------------------Description of solution---------------------------- pH = 7.500 Charge balance pe = 12.237 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.632e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.289e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 Total H = 1.110126e+02 Total O = 5.580630e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 4.202e-07 3.200e-07 -6.377 -6.495 -0.118 -3.37 H+ 3.831e-08 3.162e-08 -7.417 -7.500 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.635 -42.625 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.812 -54.940 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.694 -56.684 0.010 (0) N(0) 5.762e-08 N2 2.881e-08 2.948e-08 -7.540 -7.530 0.010 30.00 N(3) 1.250e-12 NO2- 1.250e-12 9.415e-13 -11.903 -12.026 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.988e-02 Na+ 9.988e-02 7.817e-02 -1.001 -1.107 -0.106 -1.23 NaOH 2.445e-18 2.502e-18 -17.612 -17.602 0.010 (0) O(0) 1.437e-07 O2 7.184e-08 7.352e-08 -7.144 -7.134 0.010 35.00 Zn 4.943e-05 Zn+2 4.840e-05 1.821e-05 -4.315 -4.740 -0.425 -23.83 ZnOH+ 8.054e-07 6.292e-07 -6.094 -6.201 -0.107 (0) Zn(OH)2 2.225e-07 2.277e-07 -6.653 -6.643 0.010 (0) Zn(OH)3- 2.904e-11 2.269e-11 -10.537 -10.644 -0.107 (0) Zn(OH)4-2 3.043e-16 1.133e-16 -15.517 -15.946 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.50 -7.50 0.00 H+ H2(g) -39.52 -42.62 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.35 -7.53 -3.18 N2 NH3(g) -58.48 -56.68 1.80 NH3 O2(g) -4.24 -7.13 -2.89 O2 Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 31. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -7.7500e+00 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -7.75 -7.75 0.00 NaOH is reactant 1.000e+01 1.000e+01 -9.246e-05 ------------------------------Surface composition------------------------------ Hfo 2.082e-05 Surface charge, eq 3.720e-02 sigma, C/m**2 4.535e-02 psi, V -1.765e+00 -F*psi/RT 1.712e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 4.987e-06 0.997 4.987e-06 -5.302 Hfo_sOH 8.387e-09 0.002 8.387e-09 -8.076 Hfo_sO- 4.170e-09 0.001 4.170e-09 -8.380 Hfo_sOH2+ 3.864e-10 0.000 3.864e-10 -9.413 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 9.234e-05 0.462 9.234e-05 -4.035 Hfo_wOZn+ 5.749e-05 0.287 5.749e-05 -4.240 Hfo_wO- 4.592e-05 0.230 4.592e-05 -4.338 Hfo_wOH2+ 4.254e-06 0.021 4.254e-06 -5.371 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.991e-02 9.991e-02 Zn 3.752e-05 3.752e-05 ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance pe = 11.951 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10331 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.834e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -2.082e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 23 Total H = 1.110126e+02 Total O = 5.580632e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 7.473e-07 5.691e-07 -6.127 -6.245 -0.118 -3.37 H+ 2.155e-08 1.778e-08 -7.667 -7.750 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.563 -42.553 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.024 -55.152 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.657 -56.647 0.010 (0) N(0) 4.173e-08 N2 2.086e-08 2.135e-08 -7.681 -7.671 0.010 30.00 N(3) 1.475e-12 NO2- 1.475e-12 1.111e-12 -11.831 -11.954 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.991e-02 Na+ 9.991e-02 7.819e-02 -1.000 -1.107 -0.106 -1.23 NaOH 4.349e-18 4.450e-18 -17.362 -17.352 0.010 (0) O(0) 1.032e-07 O2 5.158e-08 5.278e-08 -7.288 -7.278 0.010 35.00 Zn 3.752e-05 Zn+2 3.593e-05 1.352e-05 -4.445 -4.869 -0.425 -23.83 ZnOH+ 1.063e-06 8.306e-07 -5.973 -6.081 -0.107 (0) Zn(OH)2 5.223e-07 5.344e-07 -6.282 -6.272 0.010 (0) Zn(OH)3- 1.212e-10 9.472e-11 -9.916 -10.024 -0.107 (0) Zn(OH)4-2 2.259e-15 8.413e-16 -14.646 -15.075 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -7.75 -7.75 0.00 H+ H2(g) -39.45 -42.55 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.49 -7.67 -3.18 N2 NH3(g) -58.44 -56.65 1.80 NH3 O2(g) -4.39 -7.28 -2.89 O2 Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 32. ------------------------------------- USE solution 2 USE surface 1 EQUILIBRIUM_PHASES 1 Fix_H+ -8 NaOH 10.0 END ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 2. Using surface 1. Using pure phase assemblage 1. -------------------------------Phase assemblage-------------------------------- Moles in assemblage Phase SI log IAP log K(T, P) Initial Final Delta Fix_H+ -8.00 -8.00 0.00 NaOH is reactant 1.000e+01 1.000e+01 -1.167e-04 ------------------------------Surface composition------------------------------ Hfo 1.855e-05 Surface charge, eq 3.315e-02 sigma, C/m**2 4.129e-02 psi, V -1.607e+00 -F*psi/RT 2.005e-01 exp(-F*psi/RT) 6.000e+02 specific area, m**2/g 5.400e+01 m**2 for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 4.990e-06 0.998 4.990e-06 -5.302 Hfo_sOH 5.758e-09 0.001 5.758e-09 -8.240 Hfo_sO- 4.348e-09 0.001 4.348e-09 -8.362 Hfo_sOH2+ 1.747e-10 0.000 1.747e-10 -9.758 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 7.427e-05 0.371 7.427e-05 -4.129 Hfo_wOZn+ 6.739e-05 0.337 6.739e-05 -4.171 Hfo_wO- 5.608e-05 0.280 5.608e-05 -4.251 Hfo_wOH2+ 2.254e-06 0.011 2.254e-06 -5.647 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.993e-02 9.993e-02 Zn 2.762e-05 2.762e-05 ----------------------------Description of solution---------------------------- pH = 8.000 Charge balance pe = 11.666 Adjusted to redox equilibrium Specific Conductance (uS/cm, 25 oC) = 10332 Density (g/cm3) = 1.00268 Activity of water = 0.997 Ionic strength = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.952e-06 Total carbon (mol/kg) = 0.000e+00 Total CO2 (mol/kg) = 0.000e+00 Temperature (deg C) = 25.00 Electrical balance (eq) = -1.855e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 24 Total H = 1.110127e+02 Total O = 5.580635e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 1.329e-06 1.012e-06 -5.877 -5.995 -0.118 -3.37 H+ 1.212e-08 1.000e-08 -7.917 -8.000 -0.083 0.00 H2O 5.551e+01 9.966e-01 1.744 -0.001 0.000 18.07 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010 20.00 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.241 -55.369 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010 (0) N(0) 2.980e-08 N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010 30.00 N(3) 1.736e-12 NO2- 1.736e-12 1.308e-12 -11.760 -11.883 -0.123 (0) N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.22 Na 9.993e-02 Na+ 9.993e-02 7.821e-02 -1.000 -1.107 -0.106 -1.23 NaOH 7.735e-18 7.915e-18 -17.112 -17.102 0.010 (0) O(0) 7.447e-08 O2 3.724e-08 3.810e-08 -7.429 -7.419 0.010 35.00 Zn 2.762e-05 Zn+2 2.514e-05 9.456e-06 -4.600 -5.024 -0.425 -23.83 ZnOH+ 1.323e-06 1.033e-06 -5.879 -5.986 -0.107 (0) Zn(OH)2 1.155e-06 1.182e-06 -5.937 -5.927 0.010 (0) Zn(OH)3- 4.770e-10 3.726e-10 -9.321 -9.429 -0.107 (0) Zn(OH)4-2 1.580e-14 5.886e-15 -13.801 -14.230 -0.429 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Fix_H+ -8.00 -8.00 0.00 H+ H2(g) -39.38 -42.48 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.64 -7.82 -3.18 N2 NH3(g) -58.41 -56.61 1.80 NH3 O2(g) -4.53 -7.42 -2.89 O2 Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 33. ------------------------------------- END ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 34. ------------------------------------- ----------- End of run. -----------