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) 4.377e-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 (µS/cm, 25°C) = 52731 Density (g/cm³) = 1.02327 Volume (L) = 1.01279 Viscosity (mPa s) = 0.95702 Activity of water = 0.981 Ionic strength (mol/kgw) = 6.741e-01 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.239e-03 Total CO2 (mol/kg) = 2.239e-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) 4.6754 0.2766 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- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63 H+ 7.983e-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) 2.239e-03 HCO3- 1.572e-03 1.062e-03 -2.804 -2.974 -0.170 26.61 MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 CO3-2 3.972e-05 8.263e-06 -4.401 -5.083 -0.682 -0.40 CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43 UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) (CO2)2 3.382e-12 3.949e-12 -11.471 -11.403 0.067 68.87 FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) Ca 1.066e-02 Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70 CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 CaHCO3+ 4.751e-05 3.287e-05 -4.323 -4.483 -0.160 9.96 CaCO3 2.884e-05 3.369e-05 -4.540 -4.473 0.067 -14.60 CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0) CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) Cl 5.657e-01 Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79 MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0) MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) Fe(2) 6.471e-19 Fe+2 4.889e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71 FeCl+ 7.393e-20 5.521e-20 -19.131 -19.258 -0.127 (0) FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 FeCO3 1.902e-20 2.222e-20 -19.721 -19.653 0.067 (0) FeHCO3+ 1.593e-20 1.190e-20 -19.798 -19.924 -0.127 (0) FeOH+ 8.696e-21 5.768e-21 -20.061 -20.239 -0.178 (0) Fe(OH)2 6.840e-24 7.989e-24 -23.165 -23.098 0.067 (0) Fe(OH)3- 7.282e-26 4.830e-26 -25.138 -25.316 -0.178 (0) FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) Fe(3) 3.711e-08 Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0) Fe(OH)4- 7.113e-09 4.804e-09 -8.148 -8.318 -0.170 (0) Fe(OH)2+ 2.286e-09 1.544e-09 -8.641 -8.811 -0.170 (0) FeOH+2 1.480e-13 2.865e-14 -12.830 -13.543 -0.713 (0) FeCl+2 1.518e-18 2.939e-19 -17.819 -18.532 -0.713 (0) FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) Fe+3 3.430e-19 2.727e-20 -18.465 -19.564 -1.100 (0) Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0) Fe2(OH)2+4 2.362e-24 2.210e-26 -23.627 -25.656 -2.029 (0) FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) Fe3(OH)4+5 1.055e-29 7.127e-33 -28.977 -32.147 -3.170 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61 K 1.058e-02 K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66 KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 Mg 5.507e-02 Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41 MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82 Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09 MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0) Mn(2) 3.773e-09 Mn+2 2.095e-09 4.803e-10 -8.679 -9.318 -0.640 -16.36 MnCl+ 1.053e-09 6.982e-10 -8.978 -9.156 -0.178 -2.79 MnCO3 2.699e-10 3.153e-10 -9.569 -9.501 0.067 (0) MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 MnCl2 9.313e-11 1.088e-10 -10.031 -9.964 0.067 85.89 MnHCO3+ 6.852e-11 4.545e-11 -10.164 -10.342 -0.178 (0) MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79 MnOH+ 3.029e-12 2.009e-12 -11.519 -11.697 -0.178 (0) Mn(OH)3- 4.946e-20 3.281e-20 -19.306 -19.484 -0.178 (0) Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 Mn(3) 5.274e-26 Mn+3 5.274e-26 4.193e-27 -25.278 -26.377 -1.100 (0) N(-3) 1.724e-06 NH4+ 1.597e-06 8.981e-07 -5.797 -6.047 -0.250 18.44 NH3 7.272e-08 8.494e-08 -7.138 -7.071 0.067 24.42 NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 N(5) 4.847e-06 NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29 Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04 Na 4.854e-01 Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50 NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 NaHCO3 1.700e-04 2.429e-04 -3.770 -3.615 0.155 28.00 NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0) O(0) 4.377e-04 O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40 S(6) 2.926e-02 SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77 NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67 MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83 CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50 Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54 KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21 NH4SO4- 5.343e-08 2.752e-08 -7.272 -7.560 -0.288 40.39 HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96 MnSO4 1.739e-10 2.031e-10 -9.760 -9.692 0.067 22.54 CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0) FeSO4+ 1.072e-18 7.111e-19 -17.970 -18.148 -0.178 (0) Fe(SO4)2- 4.955e-20 3.700e-20 -19.305 -19.432 -0.127 (0) FeSO4 4.059e-20 4.740e-20 -19.392 -19.324 0.067 18.97 FeHSO4+2 3.689e-26 1.147e-26 -25.433 -25.940 -0.507 (0) FeHSO4+ 2.514e-27 1.877e-27 -26.600 -26.726 -0.127 (0) Si 7.382e-05 H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08 H3SiO4- 3.209e-06 2.018e-06 -5.494 -5.695 -0.201 28.72 H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0) U(4) 9.204e-22 U(OH)5- 9.202e-22 6.872e-22 -21.036 -21.163 -0.127 (0) U(OH)4 1.470e-25 1.716e-25 -24.833 -24.765 0.067 (0) U+4 0.000e+00 0.000e+00 -47.044 -49.073 -2.029 (0) U(5) 1.445e-18 UO2+ 1.445e-18 1.079e-18 -17.840 -17.967 -0.127 (0) U(6) 1.437e-08 UO2(CO3)3-4 1.262e-08 1.180e-10 -7.899 -9.928 -2.029 (0) UO2(CO3)2-2 1.746e-09 5.430e-10 -8.758 -9.265 -0.507 (0) UO2CO3 6.874e-12 8.028e-12 -11.163 -11.095 0.067 (0) UO2OH+ 3.018e-14 2.254e-14 -13.520 -13.647 -0.127 (0) UO2+2 2.696e-16 8.384e-17 -15.569 -16.077 -0.507 (0) (UO2)2(OH)2+2 1.416e-21 4.405e-22 -20.849 -21.356 -0.507 (0) (UO2)3(OH)5+ 2.059e-23 1.538e-23 -22.686 -22.813 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.96 -5.24 -4.28 CaSO4 Aragonite 0.64 -7.70 -8.34 CaCO3 Arcanite -5.12 -7.00 -1.88 K2SO4 Calcite 0.78 -7.70 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4 CO2(g) -3.37 -4.83 -1.47 CO2 Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2 Epsomite -2.80 -4.54 -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 -0.67 -5.26 -4.58 CaSO4:2H2O H2(g) -41.30 -44.40 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O Halite -2.48 -0.91 1.57 NaCl Hausmannite 1.55 62.58 61.03 Mn3O4 Hematite 14.17 10.17 -4.01 Fe2O3 Hexahydrite -2.97 -4.53 -1.57 MgSO4:6H2O Jarosite-K -7.65 -16.86 -9.21 KFe3(SO4)2(OH)6 Kieserite -3.33 -4.49 -1.16 MgSO4:H2O Manganite 2.39 27.73 25.34 MnOOH Melanterite -19.42 -21.63 -2.21 FeSO4:7H2O Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O NH3(g) -8.87 -7.07 1.80 NH3 O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000 Pyrochroite -8.10 7.10 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 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O Siderite -13.14 -24.03 -10.89 FeCO3 SiO2(a) -1.35 -4.07 -2.71 SiO2 Sylvite -3.53 -2.63 0.90 KCl Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2 Thenardite -3.25 -3.56 -0.30 Na2SO4 Uraninite -12.72 -16.21 -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. ------------------------------------