Input file: ../examples/ex1 Output file: ex1.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 1.--Add uranium and speciate seawater. SOLUTION 1 SEAWATER FROM NORDSTROM ET AL. (1979) units ppm pH 8.22 pe 8.451 density 1.023 temp 25.0 redox O(0)/O(-2) Ca 412.3 Mg 1291.8 Na 10768.0 K 399.1 Fe 0.002 Mn 0.0002 pe Si 4.28 Cl 19353.0 Alkalinity 141.682 as HCO3 S(6) 2712.0 N(5) 0.29 gfw 62.0 N(-3) 0.03 as NH4 U 3.3 ppb N(5)/N(-3) O(0) 1.0 O2(g) -0.7 SOLUTION_MASTER_SPECIES U U+4 0.0 238.0290 238.0290 U(4) U+4 0.0 238.0290 U(5) UO2+ 0.0 238.0290 U(6) UO2+2 0.0 238.0290 SOLUTION_SPECIES U+4 = U+4 log_k 0.0 U+4 + 4 H2O = U(OH)4 + 4 H+ log_k -8.538 delta_h 24.760 kcal U+4 + 5 H2O = U(OH)5- + 5 H+ log_k -13.147 delta_h 27.580 kcal U+4 + 2 H2O = UO2+ + 4 H+ + e- log_k -6.432 delta_h 31.130 kcal U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e- log_k -9.217 delta_h 34.430 kcal UO2+2 + H2O = UO2OH+ + H+ log_k -5.782 delta_h 11.015 kcal 2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+ log_k -5.626 delta_h -36.04 kcal 3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+ log_k -15.641 delta_h -44.27 kcal UO2+2 + CO3-2 = UO2CO3 log_k 10.064 delta_h 0.84 kcal UO2+2 + 2CO3-2 = UO2(CO3)2-2 log_k 16.977 delta_h 3.48 kcal UO2+2 + 3CO3-2 = UO2(CO3)3-4 log_k 21.397 delta_h -8.78 kcal PHASES Uraninite UO2 + 4 H+ = U+4 + 2 H2O log_k -3.490 delta_h -18.630 kcal END ----- TITLE ----- Example 1.--Add uranium and speciate seawater. ------------------------------------------- Beginning of initial solution calculations. ------------------------------------------- Initial solution 1. SEAWATER FROM NORDSTROM ET AL. (1979) -----------------------------Solution composition------------------------------ Elements Molality Moles Alkalinity 2.406e-03 2.406e-03 Ca 1.066e-02 1.066e-02 Cl 5.657e-01 5.657e-01 Fe 3.711e-08 3.711e-08 K 1.058e-02 1.058e-02 Mg 5.507e-02 5.507e-02 Mn 3.773e-09 3.773e-09 N(-3) 1.724e-06 1.724e-06 N(5) 4.847e-06 4.847e-06 Na 4.854e-01 4.854e-01 O(0) 4.377e-04 4.377e-04 Equilibrium with O2(g) S(6) 2.926e-02 2.926e-02 Si 7.382e-05 7.382e-05 U 1.437e-08 1.437e-08 ----------------------------Description of solution---------------------------- pH = 8.220 pe = 8.451 Specific Conductance (uS/cm, 25 oC) = 52808 Density (g/cm3) = 1.02329 Activity of water = 0.981 Ionic strength = 6.748e-01 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.180e-03 Total CO2 (mol/kg) = 2.180e-03 Temperature (deg C) = 25.000 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 Total H = 1.110147e+02 Total O = 5.563054e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) N(-3)/N(5) 4.6750 0.2766 O(-2)/O(0) 12.4062 0.7339 ----------------------------Distribution of species---------------------------- Log Log Log Species Molality Activity Molality Activity Gamma OH- 2.674e-06 1.629e-06 -5.573 -5.788 -0.215 H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 C(4) 2.180e-03 HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 CO3-2 3.821e-05 7.959e-06 -4.418 -5.099 -0.681 CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025 UO2(CO3)2-2 1.814e-09 5.653e-10 -8.741 -9.248 -0.506 MnCO3 2.696e-10 3.150e-10 -9.569 -9.502 0.067 MnHCO3+ 6.077e-11 4.541e-11 -10.216 -10.343 -0.127 UO2CO3 7.429e-12 8.678e-12 -11.129 -11.062 0.067 FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067 FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127 Ca 1.066e-02 Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170 CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 Cl 5.657e-01 Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127 MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067 MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127 FeCl+2 9.557e-19 2.978e-19 -18.020 -18.526 -0.506 FeCl2+ 6.281e-19 4.693e-19 -18.202 -18.329 -0.127 FeCl+ 7.488e-20 5.595e-20 -19.126 -19.252 -0.127 FeCl3 1.417e-20 1.656e-20 -19.849 -19.781 0.067 Fe(2) 6.645e-19 Fe+2 5.006e-19 1.149e-19 -18.301 -18.940 -0.639 FeCl+ 7.488e-20 5.595e-20 -19.126 -19.252 -0.127 FeSO4 4.660e-20 5.444e-20 -19.332 -19.264 0.067 FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067 FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127 FeOH+ 7.913e-21 5.912e-21 -20.102 -20.228 -0.127 FeHSO4+ 2.886e-27 2.156e-27 -26.540 -26.666 -0.127 Fe(3) 3.711e-08 Fe(OH)3 2.841e-08 3.318e-08 -7.547 -7.479 0.067 Fe(OH)4- 6.591e-09 4.924e-09 -8.181 -8.308 -0.127 Fe(OH)2+ 2.118e-09 1.583e-09 -8.674 -8.801 -0.127 FeOH+2 9.425e-14 2.937e-14 -13.026 -13.532 -0.506 FeSO4+ 1.093e-18 8.167e-19 -17.961 -18.088 -0.127 FeCl+2 9.557e-19 2.978e-19 -18.020 -18.526 -0.506 FeCl2+ 6.281e-19 4.693e-19 -18.202 -18.329 -0.127 Fe+3 3.509e-19 2.796e-20 -18.455 -19.554 -1.099 Fe(SO4)2- 6.372e-20 4.761e-20 -19.196 -19.322 -0.127 FeCl3 1.417e-20 1.656e-20 -19.849 -19.781 0.067 Fe2(OH)2+4 2.462e-24 2.322e-26 -23.609 -25.634 -2.025 FeHSO4+2 4.228e-26 1.318e-26 -25.374 -25.880 -0.506 Fe3(OH)4+5 1.122e-29 7.679e-33 -28.950 -32.115 -3.165 H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 K 1.058e-02 K+ 1.042e-02 6.495e-03 -1.982 -2.187 -0.205 KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 Mg 5.507e-02 Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127 MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067 MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127 Mn(2) 3.773e-09 Mn+2 2.171e-09 4.982e-10 -8.663 -9.303 -0.639 MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127 MnCO3 2.696e-10 3.150e-10 -9.569 -9.502 0.067 MnSO4 2.021e-10 2.360e-10 -9.695 -9.627 0.067 MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067 MnHCO3+ 6.077e-11 4.541e-11 -10.216 -10.343 -0.127 MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127 MnOH+ 2.789e-12 2.084e-12 -11.555 -11.681 -0.127 Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067 Mn(3) 5.993e-26 Mn+3 5.993e-26 4.349e-27 -25.222 -26.362 -1.139 N(-3) 1.724e-06 NH4+ 1.609e-06 9.049e-07 -5.794 -6.043 -0.250 NH3 7.326e-08 8.558e-08 -7.135 -7.068 0.067 NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127 N(5) 4.847e-06 NO3- 4.847e-06 2.846e-06 -5.314 -5.546 -0.231 Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067 Na 4.854e-01 Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067 NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127 NaOH 3.117e-07 3.641e-07 -6.506 -6.439 0.067 O(0) 4.377e-04 O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 S(6) 2.926e-02 SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127 HSO4- 2.089e-09 1.561e-09 -8.680 -8.807 -0.127 MnSO4 2.021e-10 2.360e-10 -9.695 -9.627 0.067 CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 FeSO4+ 1.093e-18 8.167e-19 -17.961 -18.088 -0.127 Fe(SO4)2- 6.372e-20 4.761e-20 -19.196 -19.322 -0.127 FeSO4 4.660e-20 5.444e-20 -19.332 -19.264 0.067 FeHSO4+2 4.228e-26 1.318e-26 -25.374 -25.880 -0.506 FeHSO4+ 2.886e-27 2.156e-27 -26.540 -26.666 -0.127 Si 7.382e-05 H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.067 H3SiO4- 2.720e-06 2.032e-06 -5.565 -5.692 -0.127 H2SiO4-2 7.362e-11 2.294e-11 -10.133 -10.639 -0.506 U(4) 1.034e-21 U(OH)5- 1.034e-21 7.725e-22 -20.985 -21.112 -0.127 U(OH)4 1.652e-25 1.930e-25 -24.782 -24.715 0.067 U+4 0.000e+00 0.000e+00 -46.997 -49.022 -2.025 U(5) 1.622e-18 UO2+ 1.622e-18 1.212e-18 -17.790 -17.916 -0.127 U(6) 1.437e-08 UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025 UO2(CO3)2-2 1.814e-09 5.653e-10 -8.741 -9.248 -0.506 UO2CO3 7.429e-12 8.678e-12 -11.129 -11.062 0.067 UO2OH+ 3.385e-14 2.530e-14 -13.470 -13.597 -0.127 UO2+2 3.019e-16 9.409e-17 -15.520 -16.026 -0.506 (UO2)2(OH)2+2 1.780e-21 5.547e-22 -20.750 -21.256 -0.506 (UO2)3(OH)5+ 2.908e-23 2.173e-23 -22.536 -22.663 -0.127 ------------------------------Saturation indices------------------------------- Phase SI log IAP log KT Anhydrite -0.84 -5.20 -4.36 CaSO4 Aragonite 0.61 -7.72 -8.34 CaCO3 Calcite 0.76 -7.72 -8.48 CaCO3 Chalcedony -0.51 -4.06 -3.55 SiO2 Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 CO2(g) -3.38 -4.85 -1.47 CO2 Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2 Fe(OH)3(a) 0.19 5.08 4.89 Fe(OH)3 Goethite 6.09 5.09 -1.00 FeOOH Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O H2(g) -41.25 -44.40 -3.15 H2 H2O(g) -1.52 -0.01 1.51 H2O Halite -2.50 -0.92 1.58 NaCl Hausmannite 1.60 62.63 61.03 Mn3O4 Hematite 14.20 10.19 -4.01 Fe2O3 Jarosite-K -7.52 -16.73 -9.21 KFe3(SO4)2(OH)6 Manganite 2.41 27.75 25.34 MnOOH Melanterite -19.36 -21.57 -2.21 FeSO4:7H2O NH3(g) -8.84 -7.07 1.77 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pyrochroite -8.08 7.12 15.20 Mn(OH)2 Pyrolusite 6.99 48.37 41.38 MnO2 Quartz -0.08 -4.06 -3.98 SiO2 Rhodochrosite -3.27 -14.40 -11.13 MnCO3 Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O Siderite -13.15 -24.04 -10.89 FeCO3 SiO2(a) -1.35 -4.06 -2.71 SiO2 Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2 Uraninite -12.67 -16.16 -3.49 UO2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ ----------- End of run. -----------