Input file: ../examples/ex4 Output file: ex4.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES EXCHANGE_MASTER_SPECIES EXCHANGE_SPECIES SURFACE_MASTER_SPECIES SURFACE_SPECIES RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 4a.--Rainwater evaporation SOLUTION 1 Precipitation from Central Oklahoma units mg/L pH 4.5 # estimated temp 25.0 Ca .384 Mg .043 Na .141 K .036 Cl .236 C(4) .1 CO2(g) -3.5 S(6) 1.3 N(-3) .208 N(5) .237 REACTION 1 H2O -1.0 52.73 moles SAVE solution 2 END ----- TITLE ----- Example 4a.--Rainwater evaporation ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. Precipitation from Central Oklahoma -----------------------------Solution composition------------------------------ Elements Molality Moles C(4) 1.091e-05 1.091e-05 Equilibrium with CO2(g) Ca 9.581e-06 9.581e-06 Cl 6.657e-06 6.657e-06 K 9.207e-07 9.207e-07 Mg 1.769e-06 1.769e-06 N(-3) 1.485e-05 1.485e-05 N(5) 1.692e-05 1.692e-05 Na 6.133e-06 6.133e-06 S(6) 1.353e-05 1.353e-05 ----------------------------Description of solution---------------------------- pH = 4.500 pe = 4.000 Specific Conductance (µS/cm, 25°C) = 17 Density (g/cm³) = 0.99705 Volume (L) = 1.00297 Activity of water = 1.000 Ionic strength (mol/kgw) = 8.839e-05 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -3.185e-05 Total CO2 (mol/kg) = 1.091e-05 Temperature (°C) = 25.00 Electrical balance (eq) = 2.581e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29 Iterations = 3 Total H = 1.110125e+02 Total O = 5.550634e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) N(-3)/N(5) 9.2667 0.5482 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005 0.00 OH- 3.236e-10 3.201e-10 -9.490 -9.495 -0.005 -4.13 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(4) 1.091e-05 CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43 HCO3- 1.530e-07 1.513e-07 -6.815 -6.820 -0.005 24.66 CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46 (CO2)2 2.125e-12 2.125e-12 -11.673 -11.673 0.000 68.87 NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80 CO3-2 2.344e-13 2.244e-13 -12.630 -12.649 -0.019 -5.36 CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09 NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05 Ca 9.581e-06 Ca+2 9.560e-06 9.153e-06 -5.020 -5.038 -0.019 -18.22 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 CaHCO3+ 1.787e-11 1.767e-11 -10.748 -10.753 -0.005 9.65 CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) CaOH+ 4.856e-14 4.804e-14 -13.314 -13.318 -0.005 (0) CaCO3 3.451e-15 3.451e-15 -14.462 -14.462 0.000 -14.60 Cl 6.657e-06 Cl- 6.657e-06 6.584e-06 -5.177 -5.181 -0.005 18.05 H(0) 1.416e-20 H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000 28.61 K 9.207e-07 K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005 8.99 KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08 Mg 1.769e-06 Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019 -21.90 MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 MgHCO3+ 3.023e-12 2.990e-12 -11.520 -11.524 -0.005 5.46 MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005 (0) MgCO3 3.617e-16 3.617e-16 -15.442 -15.442 0.000 -17.09 N(-3) 1.485e-05 NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005 17.94 NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59 NH3 2.646e-10 2.646e-10 -9.577 -9.577 0.000 24.42 N(5) 1.692e-05 NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005 29.47 Na 6.133e-06 Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005 -1.51 NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56 NaHCO3 5.163e-13 5.163e-13 -12.287 -12.287 0.000 1.80 NaCO3- 2.563e-17 2.535e-17 -16.591 -16.596 -0.005 -1.05 NaOH 1.942e-25 1.942e-25 -24.712 -24.712 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000 30.40 S(6) 1.353e-05 SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019 14.43 HSO4- 4.007e-08 3.963e-08 -7.397 -7.402 -0.005 40.26 CaSO4 2.098e-08 2.098e-08 -7.678 -7.678 0.000 7.50 MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000 5.84 NH4SO4- 2.465e-09 2.439e-09 -8.608 -8.613 -0.005 37.59 NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005 13.56 KSO4- 8.338e-11 8.248e-11 -10.079 -10.084 -0.005 34.08 CaHSO4+ 4.409e-12 4.361e-12 -11.356 -11.360 -0.005 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -5.65 -9.93 -4.28 CaSO4 Aragonite -9.35 -17.69 -8.34 CaCO3 Calcite -9.21 -17.69 -8.48 CaCO3 CO2(g) -3.50 -4.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000 Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2 Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O H2(g) -17.05 -20.15 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O Halite -11.97 -10.40 1.57 NaCl NH3(g) -11.37 -9.58 1.80 NH3 O2(g) -49.19 -52.08 -2.89 O2 Sylvite -12.12 -11.22 0.90 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using solution 1. Precipitation from Central Oklahoma Using reaction 1. Reaction 1. 5.273e+01 moles of the following reaction have been added: Relative Reactant moles H2O -1.00000 Relative Element moles H -2.00000 O -1.00000 -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.182e-04 1.091e-05 Ca 1.916e-04 9.581e-06 Cl 1.331e-04 6.657e-06 K 1.841e-05 9.207e-07 Mg 3.536e-05 1.769e-06 N 6.352e-04 3.177e-05 Na 1.226e-04 6.133e-06 S 2.706e-04 1.353e-05 ----------------------------Description of solution---------------------------- pH = 3.148 Charge balance pe = 16.529 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 345 Density (g/cm³) = 0.99709 Volume (L) = 0.05017 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.531e-03 Mass of water (kg) = 5.002e-02 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 2.581e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Iterations = 32 Total H = 5.552525e+00 Total O = 2.776344e+00 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69 (CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 Ca 1.916e-04 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 Cl 1.331e-04 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 Mg 3.536e-05 Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N(3) 2.623e-15 NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0) O(0) 8.552e-08 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S(6) 2.706e-04 SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54 HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -3.21 -7.49 -4.28 CaSO4 Aragonite -9.52 -17.85 -8.34 CaCO3 Calcite -9.37 -17.85 -8.48 CaCO3 CH4(g) -133.89 -136.69 -2.80 CH4 CO2(g) -2.19 -3.66 -1.47 CO2 Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -125.76 -133.75 -7.99 H2S Halite -9.40 -7.83 1.57 NaCl N2(g) -0.45 -3.62 -3.18 N2 NH3(g) -56.35 -54.55 1.80 NH3 O2(g) -4.48 -7.37 -2.89 O2 Sulfur -92.33 -87.45 4.88 S Sylvite -9.55 -8.65 0.90 KCl **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ TITLE Example 4b.--Factor of 20 more solution MIX 2 20. SAVE solution 3 END ----- TITLE ----- Example 4b.--Factor of 20 more solution ----------------------------------------- Beginning of batch-reaction calculations. ----------------------------------------- Reaction step 1. Using mix 1. Mixture 1. 2.000e+01 Solution 2 Solution after simulation 1. -----------------------------Solution composition------------------------------ Elements Molality Moles C 2.182e-04 2.183e-04 Ca 1.916e-04 1.916e-04 Cl 1.331e-04 1.331e-04 K 1.841e-05 1.841e-05 Mg 3.536e-05 3.537e-05 N 6.352e-04 6.354e-04 Na 1.226e-04 1.227e-04 S 2.706e-04 2.707e-04 ----------------------------Description of solution---------------------------- pH = 3.148 Charge balance pe = 16.529 Adjusted to redox equilibrium Specific Conductance (µS/cm, 25°C) = 345 Density (g/cm³) = 0.99709 Volume (L) = 1.00332 Activity of water = 1.000 Ionic strength (mol/kgw) = 1.531e-03 Mass of water (kg) = 1.000e+00 Total alkalinity (eq/kg) = -7.555e-04 Total CO2 (mol/kg) = 2.182e-04 Temperature (°C) = 25.00 Electrical balance (eq) = 5.162e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28 Iterations = 0 Total H = 1.110505e+02 Total O = 5.552687e+01 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol H+ 7.406e-04 7.107e-04 -3.130 -3.148 -0.018 0.00 OH- 1.488e-11 1.424e-11 -10.827 -10.846 -0.019 -4.10 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07 C(-4) 0.000e+00 CH4 0.000e+00 0.000e+00 -136.694 -136.693 0.000 35.46 C(4) 2.182e-04 CO2 2.180e-04 2.181e-04 -3.661 -3.661 0.000 34.43 HCO3- 1.425e-07 1.365e-07 -6.846 -6.865 -0.019 24.69 (CO2)2 8.730e-10 8.733e-10 -9.059 -9.059 0.000 68.87 CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 CO3-2 1.070e-14 9.007e-15 -13.971 -14.045 -0.075 -5.24 CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 Ca 1.916e-04 Ca+2 1.857e-04 1.564e-04 -3.731 -3.806 -0.075 -18.12 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) CaHCO3+ 2.842e-10 2.723e-10 -9.546 -9.565 -0.019 9.68 CaOH+ 3.814e-14 3.651e-14 -13.419 -13.438 -0.019 (0) CaCO3 2.365e-15 2.366e-15 -14.626 -14.626 0.000 -14.60 Cl 1.331e-04 Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019 18.08 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000 28.61 K 1.841e-05 K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019 9.02 KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 Mg 3.536e-05 Mg+2 3.396e-05 2.863e-05 -4.469 -4.543 -0.074 -21.80 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 MgHCO3+ 4.776e-11 4.572e-11 -10.321 -10.340 -0.019 5.48 MgOH+ 1.526e-13 1.462e-13 -12.817 -12.835 -0.018 (0) MgCO3 2.460e-16 2.460e-16 -15.609 -15.609 0.000 -17.09 N(-3) 0.000e+00 NH4+ 0.000e+00 0.000e+00 -48.437 -48.457 -0.019 17.97 NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000 24.42 N(0) 4.751e-04 N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000 29.29 N(3) 2.623e-15 NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019 24.97 N(5) 1.601e-04 NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019 29.50 Na 1.226e-04 Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019 -1.47 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 NaHCO3 9.001e-12 9.004e-12 -11.046 -11.046 0.000 1.80 NaCO3- 2.055e-17 1.967e-17 -16.687 -16.706 -0.019 -1.02 NaOH 1.670e-25 1.670e-25 -24.777 -24.777 0.000 (0) O(0) 8.552e-08 O2 4.276e-08 4.277e-08 -7.369 -7.369 0.000 30.40 S(-2) 0.000e+00 H2S 0.000e+00 0.000e+00 -126.808 -126.808 0.000 37.16 HS- 0.000e+00 0.000e+00 -130.582 -130.601 -0.019 20.61 S-2 0.000e+00 0.000e+00 -140.296 -140.371 -0.075 (0) S(6) 2.706e-04 SO4-2 2.481e-04 2.087e-04 -3.605 -3.680 -0.075 14.54 HSO4- 1.507e-05 1.442e-05 -4.822 -4.841 -0.019 40.28 CaSO4 5.802e-06 5.804e-06 -5.236 -5.236 0.000 7.50 MgSO4 1.400e-06 1.401e-06 -5.854 -5.854 0.000 5.84 NaSO4- 1.281e-07 1.227e-07 -6.892 -6.911 -0.019 13.80 CaHSO4+ 2.832e-08 2.711e-08 -7.548 -7.567 -0.019 (0) KSO4- 2.693e-08 2.580e-08 -7.570 -7.588 -0.019 34.11 NH4SO4- 0.000e+00 0.000e+00 -51.008 -51.027 -0.019 37.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -3.21 -7.49 -4.28 CaSO4 Aragonite -9.52 -17.85 -8.34 CaCO3 Calcite -9.37 -17.85 -8.48 CaCO3 CH4(g) -133.89 -136.69 -2.80 CH4 CO2(g) -2.19 -3.66 -1.47 CO2 Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2 Gypsum -2.90 -7.49 -4.58 CaSO4:2H2O H2(g) -39.40 -42.51 -3.10 H2 H2O(g) -1.50 -0.00 1.50 H2O H2S(g) -125.76 -133.75 -7.99 H2S Halite -9.40 -7.83 1.57 NaCl N2(g) -0.45 -3.62 -3.18 N2 NH3(g) -56.35 -54.55 1.80 NH3 O2(g) -4.48 -7.37 -2.89 O2 Sulfur -92.33 -87.45 4.88 S Sylvite -9.55 -8.65 0.90 KCl **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. ------------------------------------ ------------------------------- End of Run after 0.015 Seconds. -------------------------------