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 MEAN_GAMMAS RATES END ------------------------------------ Reading input data for simulation 1. ------------------------------------ TITLE Example 1.--Add uranium and speciate seawater. SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (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 AND OTHERS (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) 4.381e-04 4.381e-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 (µS/cm, 25°C) = 52856 Density (g/cm³) = 1.02328 Volume (L) = 1.01278 Viscosity (mPa s) = 0.96029 Activity of water = 0.981 Ionic strength (mol/kgw) = 6.704e-01 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.238e-03 Total CO2 (mol/kg) = 2.238e-03 Temperature (°C) = 25.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 Total H = 1.110148e+02 Total O = 5.563071e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) N(-3)/N(5) 4.6747 0.2765 O(-2)/O(0) 12.4061 0.7339 ----------------------------Distribution of species---------------------------- Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07 C(4) 2.238e-03 HCO3- 1.541e-03 1.041e-03 -2.812 -2.983 -0.170 25.99 MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 CO3-2 3.888e-05 8.103e-06 -4.410 -5.091 -0.681 -0.52 CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43 KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) (CO2)2 3.254e-12 3.797e-12 -11.488 -11.421 0.067 68.87 FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) Ca 1.066e-02 Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70 CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60 CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 122.92 CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0) CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) Cl 5.657e-01 Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79 MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0) MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) Fe(2) 6.342e-19 Fe+2 4.879e-19 1.120e-19 -18.312 -18.951 -0.639 -20.72 FeCl+ 7.395e-20 5.520e-20 -19.131 -19.258 -0.127 (0) FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 FeCO3 1.866e-20 2.177e-20 -19.729 -19.662 0.067 (0) FeHCO3+ 1.562e-20 1.166e-20 -19.806 -19.933 -0.127 (0) FeOH+ 8.686e-21 5.764e-21 -20.061 -20.239 -0.178 (0) Fe(OH)2 6.842e-24 7.984e-24 -23.165 -23.098 0.067 (0) Fe(OH)3- 7.275e-26 4.828e-26 -25.138 -25.316 -0.178 (0) FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) Fe(3) 3.711e-08 Fe(OH)3 2.772e-08 3.235e-08 -7.557 -7.490 0.067 (0) Fe(OH)4- 7.107e-09 4.802e-09 -8.148 -8.319 -0.170 (0) Fe(OH)2+ 2.284e-09 1.543e-09 -8.641 -8.812 -0.170 (0) FeOH+2 1.477e-13 2.863e-14 -12.831 -13.543 -0.712 (0) FeCl+2 1.515e-18 2.938e-19 -17.820 -18.532 -0.712 (0) FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) FeCl2+ 7.061e-19 4.686e-19 -18.151 -18.329 -0.178 (0) Fe+3 3.421e-19 2.725e-20 -18.466 -19.565 -1.099 (0) Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) FeCl3 1.434e-20 1.673e-20 -19.844 -19.777 0.067 (0) Fe2(OH)2+4 2.378e-24 2.207e-26 -23.624 -25.656 -2.032 (0) FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) Fe3(OH)4+5 1.066e-29 7.114e-33 -28.972 -32.148 -3.176 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.469 -44.402 0.067 28.61 K 1.058e-02 K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66 KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 KHCO3 2.969e-06 3.013e-06 -5.527 -5.521 0.006 41.03 Mg 5.507e-02 Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42 MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 MgHCO3+ 2.782e-04 1.751e-04 -3.556 -3.757 -0.201 5.82 Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 MgCO3 9.523e-05 1.111e-04 -4.021 -3.954 0.067 -17.09 MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0) Mn(2) 3.773e-09 Mn+2 2.125e-09 4.877e-10 -8.673 -9.312 -0.639 -16.37 MnCl+ 1.069e-09 7.094e-10 -8.971 -9.149 -0.178 -2.79 MnCO3 2.690e-10 3.139e-10 -9.570 -9.503 0.067 (0) MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 MnCl2 9.474e-11 1.106e-10 -10.023 -9.956 0.067 85.89 MnHCO3+ 6.820e-11 4.526e-11 -10.166 -10.344 -0.178 (0) MnCl3- 1.638e-11 1.087e-11 -10.786 -10.964 -0.178 45.78 MnOH+ 3.075e-12 2.040e-12 -11.512 -11.690 -0.178 (0) Mn(OH)3- 5.021e-20 3.332e-20 -19.299 -19.477 -0.178 (0) Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 Mn(3) 5.345e-26 Mn+3 5.345e-26 4.258e-27 -25.272 -26.371 -1.099 (0) N(-3) 1.724e-06 NH4+ 1.618e-06 9.103e-07 -5.791 -6.041 -0.250 18.48 NH3 7.378e-08 8.610e-08 -7.132 -7.065 0.067 24.42 NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 N(5) 4.847e-06 NO3- 4.847e-06 2.847e-06 -5.314 -5.546 -0.231 30.29 Mn(NO3)2 1.349e-20 1.574e-20 -19.870 -19.803 0.067 41.04 Na 4.854e-01 Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51 NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73 NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0) O(0) 4.381e-04 O2 2.190e-04 2.556e-04 -3.659 -3.592 0.067 30.40 S(6) 2.926e-02 NaSO4- 1.396e-02 9.473e-03 -1.855 -2.024 -0.168 8.22 SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42 MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92 CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50 KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34 Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91 NH4SO4- 3.206e-08 2.000e-08 -7.494 -7.699 -0.205 18.66 HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96 MnSO4 1.279e-10 1.493e-10 -9.893 -9.826 0.067 22.54 CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -0.127 (0) FeSO4+ 7.749e-19 5.142e-19 -18.111 -18.289 -0.178 (0) FeSO4 2.937e-20 3.428e-20 -19.532 -19.465 0.067 18.97 Fe(SO4)2- 2.594e-20 1.936e-20 -19.586 -19.713 -0.127 (0) FeHSO4+2 2.673e-26 8.297e-27 -25.573 -26.081 -0.508 (0) FeHSO4+ 1.819e-27 1.358e-27 -26.740 -26.867 -0.127 (0) Si 7.382e-05 H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08 H3SiO4- 3.205e-06 2.017e-06 -5.494 -5.695 -0.201 28.72 H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0) U(4) 9.706e-22 U(OH)5- 9.704e-22 7.243e-22 -21.013 -21.140 -0.127 (0) U(OH)4 1.550e-25 1.809e-25 -24.810 -24.743 0.067 (0) U+4 0.000e+00 0.000e+00 -47.018 -49.051 -2.032 (0) U(5) 1.521e-18 UO2+ 1.521e-18 1.135e-18 -17.818 -17.945 -0.127 (0) U(6) 1.437e-08 UO2(CO3)3-4 1.259e-08 1.169e-10 -7.900 -9.932 -2.032 (0) UO2(CO3)2-2 1.767e-09 5.484e-10 -8.753 -9.261 -0.508 (0) UO2CO3 7.086e-12 8.269e-12 -11.150 -11.083 0.067 (0) UO2OH+ 3.172e-14 2.368e-14 -13.499 -13.626 -0.127 (0) UO2+2 2.837e-16 8.807e-17 -15.547 -16.055 -0.508 (0) (UO2)2(OH)2+2 1.566e-21 4.860e-22 -20.805 -21.313 -0.508 (0) (UO2)3(OH)5+ 2.388e-23 1.782e-23 -22.622 -22.749 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -1.09 -5.37 -4.28 CaSO4 Aragonite 0.64 -7.69 -8.34 CaCO3 Arcanite -5.26 -7.14 -1.88 K2SO4 Calcite 0.79 -7.69 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4 CO2(g) -3.37 -4.84 -1.47 CO2 Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2 Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3 Goethite 6.08 5.08 -1.00 FeOOH Gypsum -0.80 -5.38 -4.58 CaSO4:2H2O H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O Halite -2.49 -0.92 1.57 NaCl Hausmannite 1.57 62.60 61.03 Mn3O4 Hematite 14.17 10.17 -4.01 Fe2O3 Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O Jarosite-K -7.93 -17.14 -9.21 KFe3(SO4)2(OH)6 Kieserite -3.45 -4.62 -1.16 MgSO4:H2O Manganite 2.40 27.74 25.34 MnOOH Melanterite -19.57 -21.77 -2.21 FeSO4:7H2O Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O NH3(g) -8.86 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 Pyrochroite -8.09 7.11 15.20 Mn(OH)2 Pyrolusite 6.97 48.35 41.38 MnO2:H2O Quartz -0.09 -4.07 -3.98 SiO2 Rhodochrosite -3.27 -14.40 -11.13 MnCO3 Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O Siderite -13.15 -24.04 -10.89 FeCO3 SiO2(a) -1.36 -4.07 -2.71 SiO2 Sylvite -3.54 -2.64 0.90 KCl Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2 Thenardite -3.41 -3.71 -0.30 Na2SO4 Uraninite -12.70 -16.19 -3.49 UO2 **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. ------------------------------------