Input file: ../examples/ex8 Output file: ex8.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES GAS_BINARY_PARAMETERS EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES MEAN_GAMMAS 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 does not 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 (µS/cm, 25°C) = 9916 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.326e-06 Temperature (°C) = 25.00 Electrical balance (eq) = 6.944e-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- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 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 28.61 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 1.000e-01 Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 O(0) 1.681e-38 O2 8.404e-39 8.600e-39 -38.076 -38.066 0.010 30.40 Zn 1.000e-07 Zn+2 9.102e-08 3.424e-08 -7.041 -7.465 -0.425 -24.68 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) -35.17 -38.07 -2.89 O2 Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00266 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.447e-05 Temperature (°C) = 25.00 Electrical balance (eq) = 7.200e-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- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 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 28.61 N(5) 1.000e-01 NO3- 1.000e-01 7.533e-02 -1.000 -1.123 -0.123 29.77 Na 9.981e-02 Na+ 9.981e-02 7.836e-02 -1.001 -1.106 -0.105 -1.09 O(0) 1.681e-38 O2 8.404e-39 8.600e-39 -38.076 -38.066 0.010 30.40 Zn 1.000e-04 Zn+2 9.103e-05 3.423e-05 -4.041 -4.466 -0.425 -24.68 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) -35.17 -38.07 -2.89 O2 Zn(OH)2(e) 0.03 11.53 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 Reading data from Zn1e_7 ... 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------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 1.123e-04 Surface charge, eq 2.006e-01 sigma, C/m² 1.228e-01 psi, V -4.779e+00 -F*psi/RT 8.404e-03 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH2+ 2.777e-06 0.555 2.777e-06 -5.556 Hfo_sOH 2.183e-06 0.437 2.183e-06 -5.661 Hfo_sO- 3.932e-08 0.008 3.932e-08 -7.405 Hfo_sOZn+ 3.145e-10 0.000 3.145e-10 -9.502 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 8.734e-05 0.437 8.734e-05 -4.059 Hfo_wO- 1.573e-06 0.008 1.573e-06 -5.803 Hfo_wOZn+ 1.317e-11 0.000 1.317e-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 = 15.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.994e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.211e-05 Temperature (°C) = 25.00 Electrical balance (eq) = -1.123e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Iterations = 17 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- 1.324e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73 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 -43.347 -43.337 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.660 -52.788 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.042 -57.032 0.010 24.42 N(0) 1.588e-06 N2 7.940e-07 8.125e-07 -6.100 -6.090 0.010 29.29 N(3) 2.426e-13 NO2- 2.426e-13 1.828e-13 -12.615 -12.738 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77 Na 9.987e-02 Na+ 9.987e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 O(0) 3.970e-06 O2 1.985e-06 2.031e-06 -5.702 -5.692 0.010 30.40 Zn 9.967e-08 Zn+2 9.967e-08 3.750e-08 -7.001 -7.426 -0.425 -24.68 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) -2.91 -6.09 -3.18 N2 NH3(g) -58.83 -57.03 1.80 NH3 O2(g) -2.80 -5.69 -2.89 O2 Zn(OH)2(e) -8.93 2.57 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 9.667e-05 Surface charge, eq 1.727e-01 sigma, C/m² 1.152e-01 psi, V -4.486e+00 -F*psi/RT 1.127e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 2.521e-06 0.504 2.521e-06 -5.598 Hfo_sOH2+ 2.418e-06 0.484 2.418e-06 -5.617 Hfo_sO- 6.023e-08 0.012 6.023e-08 -7.220 Hfo_sOZn+ 8.608e-10 0.000 8.608e-10 -9.065 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.009e-04 0.504 1.009e-04 -3.996 Hfo_wOH2+ 9.673e-05 0.484 9.673e-05 -4.014 Hfo_wO- 2.410e-06 0.012 2.410e-06 -5.618 Hfo_wOZn+ 3.606e-11 0.000 3.606e-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 = 14.808 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.995e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -6.811e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -9.667e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05 Iterations = 15 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- 2.355e-09 1.794e-09 -8.628 -8.746 -0.118 -3.73 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 -43.275 -43.265 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.874 -53.002 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.007 -56.997 0.010 24.42 N(0) 1.143e-06 N2 5.714e-07 5.847e-07 -6.243 -6.233 0.010 29.29 N(3) 2.859e-13 NO2- 2.859e-13 2.154e-13 -12.544 -12.667 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.535e-02 -1.000 -1.123 -0.123 29.77 Na 9.990e-02 Na+ 9.990e-02 7.843e-02 -1.000 -1.106 -0.105 -1.09 O(0) 2.857e-06 O2 1.429e-06 1.462e-06 -5.845 -5.835 0.010 30.40 Zn 9.910e-08 Zn+2 9.909e-08 3.728e-08 -7.004 -7.428 -0.425 -24.68 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) -40.16 -43.27 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.06 -6.23 -3.18 N2 NH3(g) -58.79 -57.00 1.80 NH3 O2(g) -2.94 -5.84 -2.89 O2 Zn(OH)2(e) -8.43 3.07 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 8.811e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 8.214e-05 Surface charge, eq 1.468e-01 sigma, C/m² 1.071e-01 psi, V -4.168e+00 -F*psi/RT 1.548e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 2.821e-06 0.564 2.821e-06 -5.550 Hfo_sOH2+ 2.090e-06 0.418 2.090e-06 -5.680 Hfo_sO- 8.724e-08 0.017 8.724e-08 -7.059 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+ 8.362e-05 0.418 8.362e-05 -4.078 Hfo_wO- 3.491e-06 0.017 3.491e-06 -5.457 Hfo_wOZn+ 9.707e-11 0.000 9.707e-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 = 14.522 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.996e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.827e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -8.214e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Iterations = 15 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- 4.188e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73 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 -43.204 -43.194 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.089 -53.217 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.971 -56.961 0.010 24.42 N(0) 8.225e-07 N2 4.112e-07 4.208e-07 -6.386 -6.376 0.010 29.29 N(3) 3.371e-13 NO2- 3.371e-13 2.540e-13 -12.472 -12.595 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.991e-02 Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 O(0) 2.056e-06 O2 1.028e-06 1.052e-06 -5.988 -5.978 0.010 30.40 Zn 9.759e-08 Zn+2 9.757e-08 3.671e-08 -7.011 -7.435 -0.425 -24.68 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) -40.09 -43.19 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.20 -6.38 -3.18 N2 NH3(g) -58.76 -56.96 1.80 NH3 O2(g) -3.09 -5.98 -2.89 O2 Zn(OH)2(e) -7.94 3.56 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 7.293e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 6.888e-05 Surface charge, eq 1.231e-01 sigma, C/m² 9.838e-02 psi, V -3.829e+00 -F*psi/RT 2.173e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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+ 1.798e-06 0.360 1.798e-06 -5.745 Hfo_sO- 1.205e-07 0.024 1.205e-07 -6.919 Hfo_sOZn+ 6.052e-09 0.001 6.052e-09 -8.218 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.232e-04 0.616 1.232e-04 -3.910 Hfo_wOH2+ 7.202e-05 0.360 7.202e-05 -4.143 Hfo_wO- 4.824e-06 0.024 4.824e-06 -5.317 Hfo_wOZn+ 2.538e-10 0.000 2.538e-10 -9.596 -----------------------------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 = 14.236 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.997e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.147e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -6.888e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 16 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- 7.448e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73 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 -43.132 -43.122 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.303 -53.431 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.935 -56.925 0.010 24.42 N(0) 5.919e-07 N2 2.960e-07 3.029e-07 -6.529 -6.519 0.010 29.29 N(3) 3.973e-13 NO2- 3.973e-13 2.994e-13 -12.401 -12.524 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.993e-02 Na+ 9.993e-02 7.846e-02 -1.000 -1.105 -0.105 -1.09 O(0) 1.480e-06 O2 7.399e-07 7.571e-07 -6.131 -6.121 0.010 30.40 Zn 9.369e-08 Zn+2 9.367e-08 3.524e-08 -7.028 -7.453 -0.425 -24.68 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 5.889e-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) -3.34 -6.52 -3.18 N2 NH3(g) -58.72 -56.93 1.80 NH3 O2(g) -3.23 -6.12 -2.89 O2 Zn(OH)2(e) -7.46 4.04 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 5.992e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 5.700e-05 Surface charge, eq 1.019e-01 sigma, C/m² 8.914e-02 psi, V -3.470e+00 -F*psi/RT 3.113e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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+ 1.545e-06 0.309 1.545e-06 -5.811 Hfo_sO- 1.595e-07 0.032 1.595e-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+ 6.200e-05 0.310 6.200e-05 -4.208 Hfo_wO- 6.399e-06 0.032 6.399e-06 -5.194 Hfo_wOZn+ 6.232e-10 0.000 6.232e-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 = 13.950 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.997e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.198e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -5.700e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 14 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- 1.324e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73 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 -43.061 -43.051 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.517 -53.645 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.899 -56.889 0.010 24.42 N(0) 4.260e-07 N2 2.130e-07 2.180e-07 -6.672 -6.662 0.010 29.29 N(3) 4.683e-13 NO2- 4.683e-13 3.529e-13 -12.329 -12.452 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.994e-02 Na+ 9.994e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 O(0) 1.065e-06 O2 5.325e-07 5.449e-07 -6.274 -6.264 0.010 30.40 Zn 8.454e-08 Zn+2 8.450e-08 3.179e-08 -7.073 -7.498 -0.425 -24.68 ZnOH+ 4.447e-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) -3.49 -6.66 -3.18 N2 NH3(g) -58.69 -56.89 1.80 NH3 O2(g) -3.37 -6.26 -2.89 O2 Zn(OH)2(e) -7.00 4.50 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 4.870e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 4.647e-05 Surface charge, eq 8.304e-02 sigma, C/m² 7.941e-02 psi, V -3.091e+00 -F*psi/RT 4.545e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 3.436e-06 0.687 3.436e-06 -5.464 Hfo_sOH2+ 1.329e-06 0.266 1.329e-06 -5.876 Hfo_sO- 2.034e-07 0.041 2.034e-07 -6.692 Hfo_sOZn+ 3.186e-08 0.006 3.186e-08 -7.497 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.383e-04 0.692 1.383e-04 -3.859 Hfo_wOH2+ 5.350e-05 0.268 5.350e-05 -4.272 Hfo_wO- 8.190e-06 0.041 8.190e-06 -5.087 Hfo_wOZn+ 1.343e-09 0.000 1.343e-09 -8.872 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.995e-02 9.995e-02 Zn 6.679e-08 6.679e-08 ----------------------------Description of solution---------------------------- pH = 6.250 Charge balance pe = 13.665 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.998e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -6.577e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -4.647e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 14 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- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73 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 -42.989 -42.979 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.731 -53.859 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.864 -56.854 0.010 24.42 N(0) 3.066e-07 N2 1.533e-07 1.569e-07 -6.814 -6.804 0.010 29.29 N(3) 5.521e-13 NO2- 5.521e-13 4.159e-13 -12.258 -12.381 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.995e-02 Na+ 9.995e-02 7.847e-02 -1.000 -1.105 -0.105 -1.09 O(0) 7.665e-07 O2 3.832e-07 3.922e-07 -6.417 -6.407 0.010 30.40 Zn 6.679e-08 Zn+2 6.673e-08 2.510e-08 -7.176 -7.600 -0.425 -24.68 ZnOH+ 6.244e-11 4.878e-11 -10.205 -10.312 -0.107 (0) Zn(OH)2 9.700e-13 9.926e-13 -12.013 -12.003 0.010 (0) Zn(OH)3- 7.121e-18 5.563e-18 -17.147 -17.255 -0.107 (0) Zn(OH)4-2 4.195e-24 1.563e-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) -3.63 -6.80 -3.18 N2 NH3(g) -58.65 -56.85 1.80 NH3 O2(g) -3.51 -6.41 -2.89 O2 Zn(OH)2(e) -6.60 4.90 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 3.899e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 3.722e-05 Surface charge, eq 6.651e-02 sigma, C/m² 6.921e-02 psi, V -2.694e+00 -F*psi/RT 6.762e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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- 2.510e-07 0.050 2.510e-07 -6.600 Hfo_sOZn+ 5.523e-08 0.011 5.523e-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+ 4.642e-05 0.232 4.642e-05 -4.333 Hfo_wO- 1.015e-05 0.051 1.015e-05 -4.993 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 4.243e-08 4.243e-08 ----------------------------Description of solution---------------------------- pH = 6.500 Charge balance pe = 13.379 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.998e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.412e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -3.722e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 14 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- 4.188e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 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 -42.918 -42.908 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.946 -54.074 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.828 -56.818 0.010 24.42 N(0) 2.206e-07 N2 1.103e-07 1.129e-07 -6.957 -6.947 0.010 29.29 N(3) 6.508e-13 NO2- 6.508e-13 4.903e-13 -12.187 -12.310 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.996e-02 Na+ 9.996e-02 7.848e-02 -1.000 -1.105 -0.105 -1.09 O(0) 5.516e-07 O2 2.758e-07 2.822e-07 -6.559 -6.549 0.010 30.40 Zn 4.243e-08 Zn+2 4.236e-08 1.594e-08 -7.373 -7.798 -0.425 -24.68 ZnOH+ 7.049e-11 5.507e-11 -10.152 -10.259 -0.107 (0) Zn(OH)2 1.947e-12 1.993e-12 -11.711 -11.701 0.010 (0) Zn(OH)3- 2.542e-17 1.986e-17 -16.595 -16.702 -0.107 (0) Zn(OH)4-2 2.663e-23 9.919e-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) -3.77 -6.95 -3.18 N2 NH3(g) -58.61 -56.82 1.80 NH3 O2(g) -3.66 -6.55 -2.89 O2 Zn(OH)2(e) -6.30 5.20 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 3.058e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 2.911e-05 Surface charge, eq 5.203e-02 sigma, C/m² 5.854e-02 psi, V -2.279e+00 -F*psi/RT 1.024e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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+ 9.990e-07 0.200 9.990e-07 -6.000 Hfo_sO- 3.012e-07 0.060 3.012e-07 -6.521 Hfo_sOZn+ 7.564e-08 0.015 7.564e-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+ 4.057e-05 0.203 4.057e-05 -4.392 Hfo_wO- 1.223e-05 0.061 1.223e-05 -4.912 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 = 13.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.999e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.409e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -2.911e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 15 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- 7.448e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73 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 -42.847 -42.837 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.160 -54.288 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.792 -56.782 0.010 24.42 N(0) 1.588e-07 N2 7.940e-08 8.125e-08 -7.100 -7.090 0.010 29.29 N(3) 7.671e-13 NO2- 7.671e-13 5.779e-13 -12.115 -12.238 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.997e-02 Na+ 9.997e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 O(0) 3.970e-07 O2 1.985e-07 2.031e-07 -6.702 -6.692 0.010 30.40 Zn 2.114e-08 Zn+2 2.108e-08 7.929e-09 -7.676 -8.101 -0.425 -24.68 ZnOH+ 6.237e-11 4.872e-11 -10.205 -10.312 -0.107 (0) Zn(OH)2 3.064e-12 3.135e-12 -11.514 -11.504 0.010 (0) Zn(OH)3- 7.112e-17 5.556e-17 -16.148 -16.255 -0.107 (0) Zn(OH)4-2 1.325e-22 4.935e-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) -3.91 -7.09 -3.18 N2 NH3(g) -58.58 -56.78 1.80 NH3 O2(g) -3.80 -6.69 -2.89 O2 Zn(OH)2(e) -6.10 5.40 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 2.326e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 2.201e-05 Surface charge, eq 3.934e-02 sigma, C/m² 4.745e-02 psi, V -1.847e+00 -F*psi/RT 1.577e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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+ 8.787e-07 0.176 8.787e-07 -6.056 Hfo_sO- 3.532e-07 0.071 3.532e-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+ 3.577e-05 0.179 3.577e-05 -4.446 Hfo_wO- 1.438e-05 0.072 1.438e-05 -4.842 Hfo_wOZn+ 3.728e-09 0.000 3.728e-09 -8.428 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.998e-02 9.998e-02 Zn 8.811e-09 8.811e-09 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 12.808 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.999e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.134e-08 Temperature (°C) = 25.00 Electrical balance (eq) = -2.201e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 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- 1.324e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73 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 -42.775 -42.765 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.374 -54.502 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.757 -56.747 0.010 24.42 N(0) 1.143e-07 N2 5.714e-08 5.847e-08 -7.243 -7.233 0.010 29.29 N(3) 9.042e-13 NO2- 9.042e-13 6.813e-13 -12.044 -12.167 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.998e-02 Na+ 9.998e-02 7.849e-02 -1.000 -1.105 -0.105 -1.09 O(0) 2.857e-07 O2 1.429e-07 1.462e-07 -6.845 -6.835 0.010 30.40 Zn 8.811e-09 Zn+2 8.761e-09 3.296e-09 -8.057 -8.482 -0.425 -24.68 ZnOH+ 4.610e-11 3.601e-11 -10.336 -10.444 -0.107 (0) Zn(OH)2 4.027e-12 4.121e-12 -11.395 -11.385 0.010 (0) Zn(OH)3- 1.662e-16 1.299e-16 -15.779 -15.886 -0.107 (0) Zn(OH)4-2 5.508e-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) -39.66 -42.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.06 -7.23 -3.18 N2 NH3(g) -58.54 -56.75 1.80 NH3 O2(g) -3.94 -6.84 -2.89 O2 Zn(OH)2(e) -5.99 5.51 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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. 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 1.680e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 1.575e-05 Surface charge, eq 2.814e-02 sigma, C/m² 3.597e-02 psi, V -1.400e+00 -F*psi/RT 2.466e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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+ 7.809e-07 0.156 7.809e-07 -6.107 Hfo_sO- 4.060e-07 0.081 4.060e-07 -6.391 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 = 12.522 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 9.999e-02 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.674e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -1.575e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 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- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73 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 -42.704 -42.694 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.589 -54.717 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.721 -56.711 0.010 24.42 N(0) 8.225e-08 N2 4.112e-08 4.208e-08 -7.386 -7.376 0.010 29.29 N(3) 1.066e-12 NO2- 1.066e-12 8.031e-13 -11.972 -12.095 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.998e-02 Na+ 9.998e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 O(0) 2.056e-07 O2 1.028e-07 1.052e-07 -6.988 -6.978 0.010 30.40 Zn 3.340e-09 Zn+2 3.304e-09 1.243e-09 -8.481 -8.905 -0.425 -24.68 ZnOH+ 3.092e-11 2.416e-11 -10.510 -10.617 -0.107 (0) Zn(OH)2 4.803e-12 4.915e-12 -11.318 -11.308 0.010 (0) Zn(OH)3- 3.526e-16 2.755e-16 -15.453 -15.560 -0.107 (0) Zn(OH)4-2 2.077e-21 7.737e-22 -20.682 -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) -39.59 -42.69 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.20 -7.38 -3.18 N2 NH3(g) -58.51 -56.71 1.80 NH3 O2(g) -4.09 -6.98 -2.89 O2 Zn(OH)2(e) -5.91 5.59 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 1.094e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 1.013e-05 Surface charge, eq 1.811e-02 sigma, C/m² 2.418e-02 psi, V -9.410e-01 -F*psi/RT 3.902e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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+ 6.997e-07 0.140 6.997e-07 -6.155 Hfo_sO- 4.595e-07 0.092 4.595e-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 = 12.236 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 3.806e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -1.013e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 14 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- 4.188e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73 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 -42.632 -42.622 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.803 -54.931 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.685 -56.675 0.010 24.42 N(0) 5.919e-08 N2 2.960e-08 3.028e-08 -7.529 -7.519 0.010 29.29 N(3) 1.256e-12 NO2- 1.256e-12 9.466e-13 -11.901 -12.024 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.999e-02 Na+ 9.999e-02 7.850e-02 -1.000 -1.105 -0.105 -1.09 O(0) 1.480e-07 O2 7.399e-08 7.571e-08 -7.131 -7.121 0.010 30.40 Zn 1.217e-09 Zn+2 1.192e-09 4.484e-10 -8.924 -9.348 -0.425 -24.68 ZnOH+ 1.983e-11 1.549e-11 -10.703 -10.810 -0.107 (0) Zn(OH)2 5.479e-12 5.606e-12 -11.261 -11.251 0.010 (0) Zn(OH)3- 7.152e-16 5.587e-16 -15.146 -15.253 -0.107 (0) Zn(OH)4-2 7.493e-21 2.791e-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) -4.34 -7.52 -3.18 N2 NH3(g) -58.47 -56.68 1.80 NH3 O2(g) -4.23 -7.12 -2.89 O2 Zn(OH)2(e) -5.85 5.65 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 5.408e-06 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 4.962e-06 Surface charge, eq 8.867e-03 sigma, C/m² 1.217e-02 psi, V -4.736e-01 -F*psi/RT 6.228e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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 4.403e-10 4.403e-10 ----------------------------Description of solution---------------------------- pH = 7.750 Charge balance pe = 11.950 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9915 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 7.233e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -4.962e-06 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 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- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73 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 -42.561 -42.551 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.017 -55.145 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.649 -56.639 0.010 24.42 N(0) 4.260e-08 N2 2.130e-08 2.180e-08 -7.672 -7.662 0.010 29.29 N(3) 1.481e-12 NO2- 1.481e-12 1.116e-12 -11.829 -11.952 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 1.000e-01 Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 O(0) 1.065e-07 O2 5.325e-08 5.449e-08 -7.274 -7.264 0.010 30.40 Zn 4.403e-10 Zn+2 4.217e-10 1.586e-10 -9.375 -9.800 -0.425 -24.68 ZnOH+ 1.248e-11 9.748e-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 1.112e-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) -4.49 -7.66 -3.18 N2 NH3(g) -58.44 -56.64 1.80 NH3 O2(g) -4.37 -7.26 -2.89 O2 Zn(OH)2(e) -5.80 5.70 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 -1.380e-07 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 1.787e-08 Surface charge, eq 3.193e-05 sigma, C/m² 4.423e-05 psi, V -1.722e-03 -F*psi/RT 9.983e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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 = 11.665 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9916 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89481 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.312e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -1.787e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 14 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- 1.324e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 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 -42.489 -42.479 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.231 -55.359 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.614 -56.604 0.010 24.42 N(0) 3.066e-08 N2 1.533e-08 1.569e-08 -7.814 -7.804 0.010 29.29 N(3) 1.746e-12 NO2- 1.746e-12 1.315e-12 -11.758 -11.881 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 1.000e-01 Na+ 1.000e-01 7.851e-02 -1.000 -1.105 -0.105 -1.09 O(0) 7.665e-08 O2 3.832e-08 3.922e-08 -7.417 -7.407 0.010 30.40 Zn 1.628e-10 Zn+2 1.482e-10 5.574e-11 -9.829 -10.254 -0.425 -24.68 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) -4.63 -7.80 -3.18 N2 NH3(g) -58.40 -56.60 1.80 NH3 O2(g) -4.51 -7.41 -2.89 O2 Zn(OH)2(e) -5.76 5.74 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 Reading data from Zn1e_4 ... 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------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 1.124e-04 Surface charge, eq 2.008e-01 sigma, C/m² 1.228e-01 psi, V -4.780e+00 -F*psi/RT 8.398e-03 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH2+ 2.612e-06 0.522 2.612e-06 -5.583 Hfo_sOH 2.055e-06 0.411 2.055e-06 -5.687 Hfo_sOZn+ 2.958e-07 0.059 2.958e-07 -6.529 Hfo_sO- 3.704e-08 0.007 3.704e-08 -7.431 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH2+ 1.110e-04 0.555 1.110e-04 -3.954 Hfo_wOH 8.737e-05 0.437 8.737e-05 -4.059 Hfo_wO- 1.575e-06 0.008 1.575e-06 -5.803 Hfo_wOZn+ 1.317e-08 0.000 1.317e-08 -7.881 -----------------------------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 = 15.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.211e-05 Temperature (°C) = 25.00 Electrical balance (eq) = -1.124e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.06 Iterations = 21 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- 1.325e-09 1.009e-09 -8.878 -8.996 -0.118 -3.73 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 -43.347 -43.337 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.660 -52.788 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.042 -57.032 0.010 24.42 N(0) 1.588e-06 N2 7.940e-07 8.126e-07 -6.100 -6.090 0.010 29.29 N(3) 2.426e-13 NO2- 2.426e-13 1.828e-13 -12.615 -12.738 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.967e-02 Na+ 9.967e-02 7.825e-02 -1.001 -1.107 -0.105 -1.09 O(0) 3.969e-06 O2 1.985e-06 2.031e-06 -5.702 -5.692 0.010 30.40 Zn 9.969e-05 Zn+2 9.969e-05 3.749e-05 -4.001 -4.426 -0.425 -24.68 ZnOH+ 5.245e-09 4.097e-09 -8.280 -8.388 -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) -2.91 -6.09 -3.18 N2 NH3(g) -58.83 -57.03 1.80 NH3 O2(g) -2.80 -5.69 -2.89 O2 Zn(OH)2(e) -5.93 5.57 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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. WARNING: Fix_H+, Pure phase with add formula has not converged. SI may be a local minimum. Residual: 1.971071e-03 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 1.177e-04 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 9.684e-05 Surface charge, eq 1.730e-01 sigma, C/m² 1.153e-01 psi, V -4.488e+00 -F*psi/RT 1.124e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 2.155e-06 0.431 2.155e-06 -5.667 Hfo_sOH2+ 2.057e-06 0.411 2.057e-06 -5.687 Hfo_sOZn+ 7.361e-07 0.147 7.361e-07 -6.133 Hfo_sO- 5.170e-08 0.010 5.170e-08 -7.287 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.011e-04 0.505 1.011e-04 -3.995 Hfo_wOH2+ 9.649e-05 0.482 9.649e-05 -4.016 Hfo_wO- 2.425e-06 0.012 2.425e-06 -5.615 Hfo_wOZn+ 3.615e-08 0.000 3.615e-08 -7.442 -----------------------------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 = 5.251 Charge balance pe = 14.807 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -6.788e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -9.684e-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+ 6.800e-06 5.612e-06 -5.167 -5.251 -0.083 0.00 OH- 2.360e-09 1.797e-09 -8.627 -8.745 -0.118 -3.73 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 -43.275 -43.265 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -52.875 -53.003 -0.128 18.15 NH3 0.000e+00 0.000e+00 -57.006 -56.996 0.010 24.42 N(0) 1.141e-06 N2 5.707e-07 5.840e-07 -6.244 -6.234 0.010 29.29 N(3) 2.861e-13 NO2- 2.861e-13 2.155e-13 -12.543 -12.666 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.970e-02 Na+ 9.970e-02 7.827e-02 -1.001 -1.106 -0.105 -1.09 O(0) 2.854e-06 O2 1.427e-06 1.460e-06 -5.846 -5.836 0.010 30.40 Zn 9.923e-05 Zn+2 9.922e-05 3.732e-05 -4.003 -4.428 -0.425 -24.68 ZnOH+ 9.301e-09 7.266e-09 -8.031 -8.139 -0.107 (0) Zn(OH)2 1.448e-11 1.481e-11 -10.839 -10.829 0.010 (0) Zn(OH)3- 1.065e-17 8.319e-18 -16.973 -17.080 -0.107 (0) Zn(OH)4-2 6.287e-25 2.341e-25 -24.202 -24.631 -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) -40.16 -43.26 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.06 -6.23 -3.18 N2 NH3(g) -58.79 -57.00 1.80 NH3 O2(g) -2.94 -5.84 -2.89 O2 Zn(OH)2(e) -5.43 6.07 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 9.833e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 8.259e-05 Surface charge, eq 1.476e-01 sigma, C/m² 1.073e-01 psi, V -4.178e+00 -F*psi/RT 1.533e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOH 1.935e-06 0.387 1.935e-06 -5.713 Hfo_sOZn+ 1.585e-06 0.317 1.585e-06 -5.800 Hfo_sOH2+ 1.419e-06 0.284 1.419e-06 -5.848 Hfo_sO- 6.044e-08 0.012 6.044e-08 -7.219 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.133e-04 0.566 1.133e-04 -3.946 Hfo_wOH2+ 8.309e-05 0.415 8.309e-05 -4.080 Hfo_wO- 3.538e-06 0.018 3.538e-06 -5.451 Hfo_wOZn+ 9.715e-08 0.000 9.715e-08 -7.013 -----------------------------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 = 14.522 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.811e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -8.259e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04 Iterations = 23 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- 4.189e-09 3.190e-09 -8.378 -8.496 -0.118 -3.73 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 -43.204 -43.194 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.089 -53.217 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.971 -56.961 0.010 24.42 N(0) 8.224e-07 N2 4.112e-07 4.208e-07 -6.386 -6.376 0.010 29.29 N(3) 3.371e-13 NO2- 3.371e-13 2.539e-13 -12.472 -12.595 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.972e-02 Na+ 9.972e-02 7.828e-02 -1.001 -1.106 -0.105 -1.09 O(0) 2.056e-06 O2 1.028e-06 1.052e-06 -5.988 -5.978 0.010 30.40 Zn 9.832e-05 Zn+2 9.830e-05 3.697e-05 -4.007 -4.432 -0.425 -24.68 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) -40.09 -43.19 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -3.20 -6.38 -3.18 N2 NH3(g) -58.76 -56.96 1.80 NH3 O2(g) -3.09 -5.98 -2.89 O2 Zn(OH)2(e) -4.94 6.56 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 8.084e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 6.970e-05 Surface charge, eq 1.245e-01 sigma, C/m² 9.893e-02 psi, V -3.851e+00 -F*psi/RT 2.126e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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 1.387e-06 0.277 1.387e-06 -5.858 Hfo_sOH2+ 7.937e-07 0.159 7.937e-07 -6.100 Hfo_sO- 5.552e-08 0.011 5.552e-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+ 7.090e-05 0.354 7.090e-05 -4.149 Hfo_wO- 4.959e-06 0.025 4.959e-06 -5.305 Hfo_wOZn+ 2.585e-07 0.001 2.585e-07 -6.588 -----------------------------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 = 14.236 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -2.118e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -6.970e-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- 7.449e-09 5.672e-09 -8.128 -8.246 -0.118 -3.73 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 -43.132 -43.122 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.303 -53.431 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.935 -56.925 0.010 24.42 N(0) 5.919e-07 N2 2.959e-07 3.028e-07 -6.529 -6.519 0.010 29.29 N(3) 3.973e-13 NO2- 3.973e-13 2.993e-13 -12.401 -12.524 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.973e-02 Na+ 9.973e-02 7.830e-02 -1.001 -1.106 -0.105 -1.09 O(0) 1.480e-06 O2 7.399e-07 7.571e-07 -6.131 -6.121 0.010 30.40 Zn 9.698e-05 Zn+2 9.695e-05 3.646e-05 -4.013 -4.438 -0.425 -24.68 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) -3.34 -6.52 -3.18 N2 NH3(g) -58.72 -56.93 1.80 NH3 O2(g) -3.23 -6.12 -2.89 O2 Zn(OH)2(e) -4.44 7.06 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 6.523e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 5.821e-05 Surface charge, eq 1.040e-01 sigma, C/m² 9.013e-02 psi, V -3.508e+00 -F*psi/RT 2.995e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² for 9.000e-02 g Hfo_s 5.000e-06 moles Mole Log Species Moles Fraction Molality Molality Hfo_sOZn+ 3.828e-06 0.766 3.828e-06 -5.417 Hfo_sOH 7.791e-07 0.156 7.791e-07 -6.108 Hfo_sOH2+ 3.532e-07 0.071 3.532e-07 -6.452 Hfo_sO- 3.937e-08 0.008 3.937e-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+ 6.008e-05 0.300 6.008e-05 -4.221 Hfo_wO- 6.698e-06 0.033 6.698e-06 -5.174 Hfo_wOZn+ 6.820e-07 0.003 6.820e-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 = 13.950 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9911 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89479 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.147e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -5.821e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03 Iterations = 24 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- 1.325e-08 1.009e-08 -7.878 -7.996 -0.118 -3.73 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 -43.061 -43.051 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.517 -53.645 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.899 -56.889 0.010 24.42 N(0) 4.260e-07 N2 2.130e-07 2.179e-07 -6.672 -6.662 0.010 29.29 N(3) 4.684e-13 NO2- 4.684e-13 3.528e-13 -12.329 -12.452 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.975e-02 Na+ 9.975e-02 7.831e-02 -1.001 -1.106 -0.105 -1.09 O(0) 1.065e-06 O2 5.325e-07 5.449e-07 -6.274 -6.264 0.010 30.40 Zn 9.549e-05 Zn+2 9.544e-05 3.589e-05 -4.020 -4.445 -0.425 -24.68 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) -3.49 -6.66 -3.18 N2 NH3(g) -58.69 -56.89 1.80 NH3 O2(g) -3.37 -6.26 -2.89 O2 Zn(OH)2(e) -3.95 7.55 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 5.094e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 4.811e-05 Surface charge, eq 8.597e-02 sigma, C/m² 8.102e-02 psi, V -3.154e+00 -F*psi/RT 4.270e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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 3.663e-07 0.073 3.663e-07 -6.436 Hfo_sOH2+ 1.331e-07 0.027 1.331e-07 -6.876 Hfo_sO- 2.309e-08 0.005 2.309e-08 -7.637 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 1.390e-04 0.695 1.390e-04 -3.857 Hfo_wOH2+ 5.050e-05 0.253 5.050e-05 -4.297 Hfo_wO- 8.759e-06 0.044 8.759e-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 = 13.665 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -5.675e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -4.811e-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- 2.355e-08 1.794e-08 -7.628 -7.746 -0.118 -3.73 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 -42.989 -42.979 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.731 -53.859 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.864 -56.854 0.010 24.42 N(0) 3.066e-07 N2 1.533e-07 1.569e-07 -6.814 -6.804 0.010 29.29 N(3) 5.521e-13 NO2- 5.521e-13 4.159e-13 -12.258 -12.381 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.976e-02 Na+ 9.976e-02 7.832e-02 -1.001 -1.106 -0.105 -1.09 O(0) 7.664e-07 O2 3.832e-07 3.921e-07 -6.417 -6.407 0.010 30.40 Zn 9.374e-05 Zn+2 9.365e-05 3.522e-05 -4.028 -4.453 -0.425 -24.68 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) -3.63 -6.80 -3.18 N2 NH3(g) -58.65 -56.85 1.80 NH3 O2(g) -3.51 -6.41 -2.89 O2 Zn(OH)2(e) -3.46 8.04 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 3.593e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 3.957e-05 Surface charge, eq 7.070e-02 sigma, C/m² 7.195e-02 psi, V -2.801e+00 -F*psi/RT 6.077e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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 1.598e-07 0.032 1.598e-07 -6.797 Hfo_sOH2+ 4.647e-08 0.009 4.647e-08 -7.333 Hfo_sO- 1.258e-08 0.003 1.258e-08 -7.900 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+ 4.152e-05 0.208 4.152e-05 -4.382 Hfo_wO- 1.124e-05 0.056 1.124e-05 -4.949 Hfo_wOZn+ 4.474e-06 0.022 4.474e-06 -5.349 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.978e-02 9.978e-02 Zn 9.075e-05 9.075e-05 ----------------------------Description of solution---------------------------- pH = 6.500 Charge balance pe = 13.379 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -1.822e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -3.957e-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- 4.189e-08 3.190e-08 -7.378 -7.496 -0.118 -3.73 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 -42.918 -42.908 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -53.945 -54.073 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.828 -56.818 0.010 24.42 N(0) 2.208e-07 N2 1.104e-07 1.130e-07 -6.957 -6.947 0.010 29.29 N(3) 6.509e-13 NO2- 6.509e-13 4.903e-13 -12.187 -12.310 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.978e-02 Na+ 9.978e-02 7.833e-02 -1.001 -1.106 -0.105 -1.09 O(0) 5.514e-07 O2 2.757e-07 2.821e-07 -6.560 -6.550 0.010 30.40 Zn 9.075e-05 Zn+2 9.059e-05 3.407e-05 -4.043 -4.468 -0.425 -24.68 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) -3.77 -6.95 -3.18 N2 NH3(g) -58.61 -56.82 1.80 NH3 O2(g) -3.66 -6.55 -2.89 O2 Zn(OH)2(e) -2.97 8.53 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 1.705e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 3.287e-05 Surface charge, eq 5.874e-02 sigma, C/m² 6.371e-02 psi, V -2.480e+00 -F*psi/RT 8.376e-02 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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 7.162e-08 0.014 7.162e-08 -7.145 Hfo_sOH2+ 1.615e-08 0.003 1.615e-08 -7.792 Hfo_sO- 7.277e-09 0.001 7.277e-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- 1.453e-05 0.073 1.453e-05 -4.838 Hfo_wOZn+ 1.025e-05 0.051 1.025e-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 = 13.093 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9912 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.338e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -3.287e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02 Iterations = 22 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- 7.449e-08 5.672e-08 -7.128 -7.246 -0.118 -3.73 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 -42.846 -42.836 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.159 -54.287 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.792 -56.782 0.010 24.42 N(0) 1.591e-07 N2 7.954e-08 8.139e-08 -7.099 -7.089 0.010 29.29 N(3) 7.674e-13 NO2- 7.674e-13 5.781e-13 -12.115 -12.238 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.980e-02 Na+ 9.980e-02 7.835e-02 -1.001 -1.106 -0.105 -1.09 O(0) 3.967e-07 O2 1.983e-07 2.030e-07 -6.703 -6.693 0.010 30.40 Zn 8.484e-05 Zn+2 8.458e-05 3.181e-05 -4.073 -4.497 -0.425 -24.68 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- 2.854e-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) -3.91 -7.09 -3.18 N2 NH3(g) -58.58 -56.78 1.80 NH3 O2(g) -3.80 -6.69 -2.89 O2 Zn(OH)2(e) -2.50 9.00 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 -7.646e-06 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 2.819e-05 Surface charge, eq 5.037e-02 sigma, C/m² 5.718e-02 psi, V -2.226e+00 -F*psi/RT 1.080e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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 3.577e-08 0.007 3.577e-08 -7.447 Hfo_sOH2+ 5.846e-09 0.001 5.846e-09 -8.233 Hfo_sO- 5.014e-09 0.001 5.014e-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+ 2.256e-05 0.113 2.256e-05 -4.647 Hfo_wOZn+ 2.002e-05 0.100 2.002e-05 -4.699 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 7.503e-05 7.503e-05 ----------------------------Description of solution---------------------------- pH = 7.000 Charge balance pe = 12.808 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.001e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.724e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -2.819e-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- 1.325e-07 1.009e-07 -6.878 -6.996 -0.118 -3.73 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 -42.775 -42.765 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.374 -54.502 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.757 -56.747 0.010 24.42 N(0) 1.143e-07 N2 5.714e-08 5.847e-08 -7.243 -7.233 0.010 29.29 N(3) 9.042e-13 NO2- 9.042e-13 6.812e-13 -12.044 -12.167 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.982e-02 Na+ 9.982e-02 7.837e-02 -1.001 -1.106 -0.105 -1.09 O(0) 2.857e-07 O2 1.428e-07 1.462e-07 -6.845 -6.835 0.010 30.40 Zn 7.503e-05 Zn+2 7.460e-05 2.806e-05 -4.127 -4.552 -0.425 -24.68 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 4.690e-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) -39.66 -42.77 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.06 -7.23 -3.18 N2 NH3(g) -58.54 -56.75 1.80 NH3 O2(g) -3.94 -6.84 -2.89 O2 Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 -3.630e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 2.512e-05 Surface charge, eq 4.488e-02 sigma, C/m² 5.252e-02 psi, V -2.044e+00 -F*psi/RT 1.295e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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- 4.224e-09 0.001 4.224e-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+ 3.255e-05 0.163 3.255e-05 -4.487 Hfo_wO- 2.641e-05 0.132 2.641e-05 -4.578 Hfo_wOH2+ 1.400e-05 0.070 1.400e-05 -4.854 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.985e-02 9.985e-02 Zn 6.248e-05 6.248e-05 ----------------------------Description of solution---------------------------- pH = 7.250 Charge balance pe = 12.522 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 9.254e-07 Temperature (°C) = 25.00 Electrical balance (eq) = -2.512e-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- 2.355e-07 1.794e-07 -6.628 -6.746 -0.118 -3.73 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 -42.704 -42.694 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.589 -54.717 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.721 -56.711 0.010 24.42 N(0) 8.225e-08 N2 4.113e-08 4.209e-08 -7.386 -7.376 0.010 29.29 N(3) 1.066e-12 NO2- 1.066e-12 8.030e-13 -11.972 -12.095 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.985e-02 Na+ 9.985e-02 7.839e-02 -1.001 -1.106 -0.105 -1.09 O(0) 2.056e-07 O2 1.028e-07 1.052e-07 -6.988 -6.978 0.010 30.40 Zn 6.248e-05 Zn+2 6.181e-05 2.325e-05 -4.209 -4.634 -0.425 -24.68 ZnOH+ 5.783e-07 4.517e-07 -6.238 -6.345 -0.107 (0) Zn(OH)2 8.983e-08 9.192e-08 -7.047 -7.037 0.010 (0) Zn(OH)3- 6.595e-12 5.152e-12 -11.181 -11.288 -0.107 (0) Zn(OH)4-2 3.886e-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) -39.59 -42.69 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O N2(g) -4.20 -7.38 -3.18 N2 NH3(g) -58.51 -56.71 1.80 NH3 O2(g) -4.09 -6.98 -2.89 O2 Zn(OH)2(e) -1.64 9.86 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 -6.535e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 2.288e-05 Surface charge, eq 4.088e-02 sigma, C/m² 4.889e-02 psi, V -1.903e+00 -F*psi/RT 1.491e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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- 4.074e-09 0.001 4.074e-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+ 4.558e-05 0.228 4.558e-05 -4.341 Hfo_wO- 3.560e-05 0.178 3.560e-05 -4.449 Hfo_wOH2+ 7.916e-06 0.040 7.916e-06 -5.102 -----------------------------Solution composition------------------------------ Elements Molality Moles N 1.000e-01 1.000e-01 Na 9.988e-02 9.988e-02 Zn 4.944e-05 4.944e-05 ----------------------------Description of solution---------------------------- pH = 7.500 Charge balance pe = 12.236 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9913 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 1.631e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -2.288e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 24 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- 4.189e-07 3.190e-07 -6.378 -6.496 -0.118 -3.73 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 -42.632 -42.622 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -54.803 -54.931 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.685 -56.675 0.010 24.42 N(0) 5.919e-08 N2 2.959e-08 3.028e-08 -7.529 -7.519 0.010 29.29 N(3) 1.256e-12 NO2- 1.256e-12 9.466e-13 -11.901 -12.024 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.988e-02 Na+ 9.988e-02 7.841e-02 -1.001 -1.106 -0.105 -1.09 O(0) 1.480e-07 O2 7.399e-08 7.571e-08 -7.131 -7.121 0.010 30.40 Zn 4.944e-05 Zn+2 4.841e-05 1.821e-05 -4.315 -4.740 -0.425 -24.68 ZnOH+ 8.055e-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- 2.905e-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) -4.34 -7.52 -3.18 N2 NH3(g) -58.47 -56.68 1.80 NH3 O2(g) -4.23 -7.12 -2.89 O2 Zn(OH)2(e) -1.24 10.26 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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 -9.247e-05 ------------------------------Surface composition------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 2.080e-05 Surface charge, eq 3.717e-02 sigma, C/m² 4.535e-02 psi, V -1.765e+00 -F*psi/RT 1.711e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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- 4.171e-09 0.001 4.171e-09 -8.380 Hfo_sOH2+ 3.863e-10 0.000 3.863e-10 -9.413 Hfo_w 2.000e-04 moles Mole Log Species Moles Fraction Molality Molality Hfo_wOH 9.233e-05 0.462 9.233e-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+ 4.253e-06 0.021 4.253e-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 = 11.950 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 2.832e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -2.080e-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- 7.448e-07 5.672e-07 -6.128 -6.246 -0.118 -3.73 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 -42.560 -42.550 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.015 -55.143 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.647 -56.637 0.010 24.42 N(0) 4.285e-08 N2 2.142e-08 2.192e-08 -7.669 -7.659 0.010 29.29 N(3) 1.483e-12 NO2- 1.483e-12 1.117e-12 -11.829 -11.952 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.991e-02 Na+ 9.991e-02 7.844e-02 -1.000 -1.105 -0.105 -1.09 O(0) 1.062e-07 O2 5.312e-08 5.436e-08 -7.275 -7.265 0.010 30.40 Zn 3.752e-05 Zn+2 3.594e-05 1.352e-05 -4.444 -4.869 -0.425 -24.68 ZnOH+ 1.063e-06 8.307e-07 -5.973 -6.081 -0.107 (0) Zn(OH)2 5.223e-07 5.345e-07 -6.282 -6.272 0.010 (0) Zn(OH)3- 1.213e-10 9.473e-11 -9.916 -10.024 -0.107 (0) Zn(OH)4-2 2.259e-15 8.414e-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) -4.48 -7.66 -3.18 N2 NH3(g) -58.43 -56.64 1.80 NH3 O2(g) -4.37 -7.26 -2.89 O2 Zn(OH)2(e) -0.87 10.63 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ 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------------------------------ Diffuse Double Layer Surface-Complexation Model Hfo 1.854e-05 Surface charge, eq 3.313e-02 sigma, C/m² 4.129e-02 psi, V -1.607e+00 -F*psi/RT 2.004e-01 exp(-F*psi/RT) 6.000e+02 specific area, m²/g 5.400e+01 m² 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 5.759e-09 0.001 5.759e-09 -8.240 Hfo_sO- 4.349e-09 0.001 4.349e-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- 5.609e-05 0.280 5.609e-05 -4.251 Hfo_wOH2+ 2.253e-06 0.011 2.253e-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 = 11.665 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 9914 Density (g/cm³) = 1.00265 Volume (L) = 1.00583 Viscosity (mPa s) = 0.89480 Activity of water = 0.997 Ionic strength (mol/kgw) = 1.000e-01 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = 4.948e-06 Temperature (°C) = 25.00 Electrical balance (eq) = -1.854e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01 Iterations = 25 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- 1.325e-06 1.009e-06 -5.878 -5.996 -0.118 -3.73 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 -42.489 -42.479 0.010 28.61 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -55.231 -55.359 -0.128 18.15 NH3 0.000e+00 0.000e+00 -56.614 -56.604 0.010 24.42 N(0) 3.066e-08 N2 1.533e-08 1.569e-08 -7.814 -7.804 0.010 29.29 N(3) 1.746e-12 NO2- 1.746e-12 1.315e-12 -11.758 -11.881 -0.123 25.24 N(5) 1.000e-01 NO3- 1.000e-01 7.534e-02 -1.000 -1.123 -0.123 29.77 Na 9.993e-02 Na+ 9.993e-02 7.845e-02 -1.000 -1.105 -0.105 -1.09 O(0) 7.664e-08 O2 3.832e-08 3.921e-08 -7.417 -7.407 0.010 30.40 Zn 2.762e-05 Zn+2 2.514e-05 9.458e-06 -4.600 -5.024 -0.425 -24.68 ZnOH+ 1.323e-06 1.033e-06 -5.878 -5.986 -0.107 (0) Zn(OH)2 1.156e-06 1.183e-06 -5.937 -5.927 0.010 (0) Zn(OH)3- 4.771e-10 3.727e-10 -9.321 -9.429 -0.107 (0) Zn(OH)4-2 1.581e-14 5.887e-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) -4.63 -7.80 -3.18 N2 NH3(g) -58.40 -56.60 1.80 NH3 O2(g) -4.51 -7.41 -2.89 O2 Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 33. ------------------------------------- END ------------------ End of simulation. ------------------ ------------------------------------- Reading input data for simulation 34. -------------------------------------