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 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) 4.376e-04 4.376e-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) = 52785 Density (g/cm3) = 1.02328 Activity of water = 0.981 Ionic strength = 6.751e-01 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.191e-03 Total CO2 (mol/kg) = 2.191e-03 Temperature (deg C) = 25.00 Electrical balance (eq) = 7.936e-04 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07 Iterations = 7 Total H = 1.110147e+02 Total O = 5.563057e+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 mole V Species Molality Activity Molality Activity Gamma cm3/mol OH- 2.679e-06 1.631e-06 -5.572 -5.788 -0.215 -2.27 H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00 H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07 C(4) 2.191e-03 HCO3- 1.436e-03 9.697e-04 -2.843 -3.013 -0.171 26.80 NaHCO3 2.809e-04 3.282e-04 -3.551 -3.484 0.068 29.13 MgHCO3+ 2.079e-04 1.553e-04 -3.682 -3.809 -0.127 6.20 MgCO3 8.438e-05 9.857e-05 -4.074 -4.006 0.068 -17.09 NaCO3- 6.368e-05 4.756e-05 -4.196 -4.323 -0.127 1.29 CaHCO3+ 4.403e-05 2.973e-05 -4.356 -4.527 -0.171 10.40 CO3-2 3.630e-05 7.547e-06 -4.440 -5.122 -0.682 -0.78 CaCO3 2.608e-05 3.047e-05 -4.584 -4.516 0.068 -14.60 CO2 1.147e-05 1.340e-05 -4.940 -4.873 0.068 30.26 UO2(CO3)3-4 1.247e-08 1.169e-10 -7.904 -9.932 -2.028 (0) UO2(CO3)2-2 1.892e-09 5.889e-10 -8.723 -9.230 -0.507 (0) MnCO3 2.566e-10 2.997e-10 -9.591 -9.523 0.068 (0) MnHCO3+ 5.785e-11 4.321e-11 -10.238 -10.364 -0.127 (0) UO2CO3 8.160e-12 9.533e-12 -11.088 -11.021 0.068 (0) FeCO3 1.781e-20 2.080e-20 -19.749 -19.682 0.068 (0) FeHCO3+ 1.492e-20 1.114e-20 -19.826 -19.953 -0.127 (0) Ca 1.066e-02 Ca+2 9.613e-03 2.403e-03 -2.017 -2.619 -0.602 -16.72 CaSO4 9.779e-04 1.142e-03 -3.010 -2.942 0.068 7.50 CaHCO3+ 4.403e-05 2.973e-05 -4.356 -4.527 -0.171 10.40 CaCO3 2.608e-05 3.047e-05 -4.584 -4.516 0.068 -14.60 CaOH+ 8.690e-08 6.490e-08 -7.061 -7.188 -0.127 (0) CaHSO4+ 6.058e-11 4.525e-11 -10.218 -10.344 -0.127 (0) Cl 5.657e-01 Cl- 5.657e-01 3.526e-01 -0.247 -0.453 -0.205 18.76 MnCl+ 9.614e-10 7.180e-10 -9.017 -9.144 -0.127 6.99 MnCl2 9.459e-11 1.105e-10 -10.024 -9.957 0.068 (0) MnCl3- 1.437e-11 1.073e-11 -10.843 -10.969 -0.127 (0) FeCl+2 9.565e-19 2.976e-19 -18.019 -18.526 -0.507 (0) FeCl2+ 6.276e-19 4.687e-19 -18.202 -18.329 -0.127 (0) FeCl+ 7.487e-20 5.592e-20 -19.126 -19.252 -0.127 (0) FeCl3 1.415e-20 1.653e-20 -19.849 -19.782 0.068 (0) Fe(2) 6.637e-19 Fe+2 5.014e-19 1.149e-19 -18.300 -18.940 -0.640 -19.26 FeCl+ 7.487e-20 5.592e-20 -19.126 -19.252 -0.127 (0) FeSO4 4.675e-20 5.461e-20 -19.330 -19.263 0.068 (0) FeCO3 1.781e-20 2.080e-20 -19.749 -19.682 0.068 (0) FeHCO3+ 1.492e-20 1.114e-20 -19.826 -19.953 -0.127 (0) FeOH+ 7.916e-21 5.912e-21 -20.101 -20.228 -0.127 (0) FeHSO4+ 2.896e-27 2.163e-27 -26.538 -26.665 -0.127 (0) Fe(3) 3.711e-08 Fe(OH)3 2.840e-08 3.318e-08 -7.547 -7.479 0.068 (0) Fe(OH)4- 6.593e-09 4.924e-09 -8.181 -8.308 -0.127 (0) Fe(OH)2+ 2.119e-09 1.583e-09 -8.674 -8.801 -0.127 (0) FeOH+2 9.439e-14 2.937e-14 -13.025 -13.532 -0.507 (0) FeSO4+ 1.097e-18 8.193e-19 -17.960 -18.087 -0.127 (0) FeCl+2 9.565e-19 2.976e-19 -18.019 -18.526 -0.507 (0) FeCl2+ 6.276e-19 4.687e-19 -18.202 -18.329 -0.127 (0) Fe+3 3.518e-19 2.795e-20 -18.454 -19.554 -1.100 (0) Fe(SO4)2- 6.415e-20 4.791e-20 -19.193 -19.320 -0.127 (0) FeCl3 1.415e-20 1.653e-20 -19.849 -19.782 0.068 (0) Fe2(OH)2+4 2.476e-24 2.322e-26 -23.606 -25.634 -2.028 (0) FeHSO4+2 4.248e-26 1.322e-26 -25.372 -25.879 -0.507 (0) Fe3(OH)4+5 1.132e-29 7.678e-33 -28.946 -32.115 -3.169 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.470 -44.402 0.068 28.61 K 1.058e-02 K+ 1.041e-02 6.490e-03 -1.982 -2.188 -0.205 9.74 KSO4- 1.632e-04 1.219e-04 -3.787 -3.914 -0.127 (0) KOH 3.135e-09 3.662e-09 -8.504 -8.436 0.068 (0) Mg 5.507e-02 Mg+2 4.742e-02 1.369e-02 -1.324 -1.864 -0.540 -20.11 MgSO4 7.342e-03 8.576e-03 -2.134 -2.067 0.068 5.84 MgHCO3+ 2.079e-04 1.553e-04 -3.682 -3.809 -0.127 6.20 MgCO3 8.438e-05 9.857e-05 -4.074 -4.006 0.068 -17.09 MgOH+ 1.083e-05 8.087e-06 -4.965 -5.092 -0.127 (0) Mn(2) 3.773e-09 Mn+2 2.182e-09 4.999e-10 -8.661 -9.301 -0.640 -14.15 MnCl+ 9.614e-10 7.180e-10 -9.017 -9.144 -0.127 6.99 MnCO3 2.566e-10 2.997e-10 -9.591 -9.523 0.068 (0) MnSO4 2.034e-10 2.376e-10 -9.692 -9.624 0.068 4.99 MnCl2 9.459e-11 1.105e-10 -10.024 -9.957 0.068 (0) MnHCO3+ 5.785e-11 4.321e-11 -10.238 -10.364 -0.127 (0) MnCl3- 1.437e-11 1.073e-11 -10.843 -10.969 -0.127 (0) MnOH+ 2.800e-12 2.091e-12 -11.553 -11.680 -0.127 (0) Mn(NO3)2 1.378e-20 1.610e-20 -19.861 -19.793 0.068 (0) Mn(3) 6.034e-26 Mn+3 6.034e-26 4.364e-27 -25.219 -26.360 -1.141 (0) N(-3) 1.724e-06 NH4+ 1.609e-06 9.042e-07 -5.794 -6.044 -0.250 18.43 NH3 7.320e-08 8.551e-08 -7.135 -7.068 0.068 24.31 NH4SO4- 4.169e-08 3.113e-08 -7.380 -7.507 -0.127 (0) N(5) 4.847e-06 NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.20 Mn(NO3)2 1.378e-20 1.610e-20 -19.861 -19.793 0.068 (0) Na 4.854e-01 Na+ 4.790e-01 3.384e-01 -0.320 -0.471 -0.151 -0.59 NaSO4- 6.070e-03 4.534e-03 -2.217 -2.344 -0.127 19.80 NaHCO3 2.809e-04 3.282e-04 -3.551 -3.484 0.068 29.13 NaCO3- 6.368e-05 4.756e-05 -4.196 -4.323 -0.127 1.29 NaOH 4.725e-17 5.519e-17 -16.326 -16.258 0.068 (0) O(0) 4.376e-04 O2 2.188e-04 2.556e-04 -3.660 -3.592 0.068 30.40 S(6) 2.926e-02 SO4-2 1.470e-02 2.673e-03 -1.833 -2.573 -0.740 18.15 MgSO4 7.342e-03 8.576e-03 -2.134 -2.067 0.068 5.84 NaSO4- 6.070e-03 4.534e-03 -2.217 -2.344 -0.127 19.80 CaSO4 9.779e-04 1.142e-03 -3.010 -2.942 0.068 7.50 KSO4- 1.632e-04 1.219e-04 -3.787 -3.914 -0.127 (0) NH4SO4- 4.169e-08 3.113e-08 -7.380 -7.507 -0.127 (0) HSO4- 2.097e-09 1.566e-09 -8.678 -8.805 -0.127 35.89 MnSO4 2.034e-10 2.376e-10 -9.692 -9.624 0.068 4.99 CaHSO4+ 6.058e-11 4.525e-11 -10.218 -10.344 -0.127 (0) FeSO4+ 1.097e-18 8.193e-19 -17.960 -18.087 -0.127 (0) Fe(SO4)2- 6.415e-20 4.791e-20 -19.193 -19.320 -0.127 (0) FeSO4 4.675e-20 5.461e-20 -19.330 -19.263 0.068 (0) FeHSO4+2 4.248e-26 1.322e-26 -25.372 -25.879 -0.507 (0) FeHSO4+ 2.896e-27 2.163e-27 -26.538 -26.665 -0.127 (0) Si 7.382e-05 H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.068 52.08 H3SiO4- 2.721e-06 2.033e-06 -5.565 -5.692 -0.127 28.70 H2SiO4-2 7.374e-11 2.295e-11 -10.132 -10.639 -0.507 (0) U(4) 1.198e-21 U(OH)5- 1.198e-21 8.949e-22 -20.921 -21.048 -0.127 (0) U(OH)4 1.913e-25 2.235e-25 -24.718 -24.651 0.068 (0) U+4 0.000e+00 0.000e+00 -46.931 -48.959 -2.028 (0) U(5) 1.880e-18 UO2+ 1.880e-18 1.404e-18 -17.726 -17.853 -0.127 (0) U(6) 1.437e-08 UO2(CO3)3-4 1.247e-08 1.169e-10 -7.904 -9.932 -2.028 (0) UO2(CO3)2-2 1.892e-09 5.889e-10 -8.723 -9.230 -0.507 (0) UO2CO3 8.160e-12 9.533e-12 -11.088 -11.021 0.068 (0) UO2OH+ 3.923e-14 2.930e-14 -13.406 -13.533 -0.127 (0) UO2+2 3.503e-16 1.090e-16 -15.456 -15.963 -0.507 (0) (UO2)2(OH)2+2 2.392e-21 7.444e-22 -20.621 -21.128 -0.507 (0) (UO2)3(OH)5+ 4.522e-23 3.378e-23 -22.345 -22.471 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI log IAP log K(298 K, 1 atm) Anhydrite -0.97 -5.19 -4.22 CaSO4 Aragonite 0.59 -7.74 -8.34 CaCO3 Calcite 0.74 -7.74 -8.48 CaCO3 Chalcedony -0.51 -4.06 -3.55 SiO2 Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4 CO2(g) -3.41 -4.87 -1.46 CO2 Dolomite 2.36 -14.73 -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) -41.30 -44.40 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O Halite -2.51 -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) -8.86 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000. Pyrochroite -8.08 7.12 15.20 Mn(OH)2 Pyrolusite 6.99 48.37 41.38 MnO2:H2O Quartz -0.08 -4.06 -3.98 SiO2 Rhodochrosite -3.29 -14.42 -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 -13.17 -24.06 -10.89 FeCO3 SiO2(a) -1.35 -4.06 -2.71 SiO2 Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2 Uraninite -12.61 -16.10 -3.49 UO2 ------------------ End of simulation. ------------------ ------------------------------------ Reading input data for simulation 2. ------------------------------------ ------------------------------ End of Run after 0.02 Seconds. ------------------------------