Input file: ../examples/ex1 Output file: ex1.out Database file: ../database/phreeqc.dat ------------------ Reading data base. ------------------ SOLUTION_MASTER_SPECIES SOLUTION_SPECIES PHASES GAS_BINARY_PARAMETERS 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) 4.378e-04 4.378e-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) = 52941 Density (g/cm³) = 1.02326 Volume (L) = 1.01280 Viscosity (mPa s) = 0.95735 Activity of water = 0.981 Ionic strength (mol/kgw) = 6.736e-01 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.240e-03 Total CO2 (mol/kg) = 2.240e-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 = 5.563072e+01 ---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) N(-3)/N(5) 4.6758 0.2766 O(-2)/O(0) 12.4018 0.7336 ----------------------------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) 2.240e-03 HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99 MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82 NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73 MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09 CO3-2 3.913e-05 8.141e-06 -4.408 -5.089 -0.682 -0.51 CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60 CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96 CO2 1.305e-05 1.445e-05 -4.885 -4.840 0.044 34.43 KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03 UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0) UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0) MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0) MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0) UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0) (CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87 FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0) FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0) Ca 1.066e-02 Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70 CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22 CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60 CaHCO3+ 1.442e-05 9.980e-06 -4.841 -5.001 -0.160 9.96 CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0) CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0) Cl 5.657e-01 Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79 MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79 HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0) MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89 MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -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+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0) FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0) Fe(2) 6.509e-19 Fe+2 4.937e-19 1.132e-19 -18.307 -18.946 -0.640 -20.71 FeCl+ 7.468e-20 5.576e-20 -19.127 -19.254 -0.127 (0) FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28 FeCO3 1.893e-20 2.211e-20 -19.723 -19.655 0.067 (0) FeHCO3+ 1.586e-20 1.184e-20 -19.800 -19.927 -0.127 (0) FeOH+ 8.782e-21 5.825e-21 -20.056 -20.235 -0.178 (0) Fe(OH)2 6.910e-24 8.069e-24 -23.161 -23.093 0.067 (0) Fe(OH)3- 7.355e-26 4.879e-26 -25.133 -25.312 -0.178 (0) FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0) Fe(3) 3.711e-08 Fe(OH)3 2.772e-08 3.237e-08 -7.557 -7.490 0.067 (0) Fe(OH)4- 7.112e-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+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0) FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0) Fe+3 3.429e-19 2.727e-20 -18.465 -19.564 -1.099 (0) Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0) FeCl3 1.431e-20 1.672e-20 -19.844 -19.777 0.067 (0) Fe2(OH)2+4 2.364e-24 2.209e-26 -23.626 -25.656 -2.029 (0) FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0) Fe3(OH)4+5 1.056e-29 7.126e-33 -28.976 -32.147 -3.171 (0) H(0) 0.000e+00 H2 0.000e+00 0.000e+00 -44.461 -44.394 0.067 28.61 K 1.058e-02 K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66 KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14 KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03 Mg 5.507e-02 Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41 MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40 MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82 Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71 MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09 MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0) Mn(2) 3.773e-09 Mn+2 2.180e-09 4.998e-10 -8.662 -9.301 -0.640 -16.36 MnCl+ 1.095e-09 7.266e-10 -8.960 -9.139 -0.178 -2.79 MnCO3 2.768e-10 3.232e-10 -9.558 -9.491 0.067 (0) MnCl2 9.693e-11 1.132e-10 -10.014 -9.946 0.067 85.89 MnHCO3+ 7.025e-11 4.660e-11 -10.153 -10.332 -0.178 (0) MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15 MnCl3- 1.677e-11 1.113e-11 -10.775 -10.954 -0.178 45.79 MnOH+ 3.152e-12 2.091e-12 -11.501 -11.680 -0.178 (0) Mn(OH)3- 5.147e-20 3.414e-20 -19.288 -19.467 -0.178 (0) Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04 Mn(3) 5.486e-26 Mn+3 5.486e-26 4.363e-27 -25.261 -26.360 -1.099 (0) N(-3) 1.724e-06 NH4+ 1.585e-06 8.912e-07 -5.800 -6.050 -0.250 18.48 NH3 7.217e-08 8.428e-08 -7.142 -7.074 0.067 24.42 NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85 N(5) 4.847e-06 NO3- 4.847e-06 2.845e-06 -5.314 -5.546 -0.231 30.29 Mn(NO3)2 1.379e-20 1.611e-20 -19.860 -19.793 0.067 41.04 Na 4.854e-01 Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50 NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71 NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73 Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96 O(0) 4.378e-04 O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067 30.40 S(6) 2.926e-02 SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12 NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71 MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40 CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22 KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14 Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71 Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96 NH4SO4- 6.644e-08 3.795e-08 -7.178 -7.421 -0.243 38.85 HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96 CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0) MnSO4 3.358e-11 2.884e-11 -10.474 -10.540 -0.066 17.15 FeSO4+ 1.017e-18 6.743e-19 -17.993 -18.171 -0.178 (0) Fe(SO4)2- 4.456e-20 3.327e-20 -19.351 -19.478 -0.127 (0) FeSO4 3.888e-20 4.540e-20 -19.410 -19.343 0.067 30.28 FeHSO4+2 3.499e-26 1.088e-26 -25.456 -25.963 -0.507 (0) FeHSO4+ 2.408e-27 1.798e-27 -26.618 -26.745 -0.127 (0) Si 7.382e-05 H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08 H3SiO4- 3.208e-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) 9.579e-22 U(OH)5- 9.578e-22 7.152e-22 -21.019 -21.146 -0.127 (0) U(OH)4 1.530e-25 1.786e-25 -24.815 -24.748 0.067 (0) U+4 0.000e+00 0.000e+00 -47.027 -49.056 -2.029 (0) U(5) 1.505e-18 UO2+ 1.505e-18 1.124e-18 -17.822 -17.949 -0.127 (0) U(6) 1.437e-08 UO2(CO3)3-4 1.259e-08 1.177e-10 -7.900 -9.929 -2.029 (0) UO2(CO3)2-2 1.768e-09 5.496e-10 -8.753 -9.260 -0.507 (0) UO2CO3 7.063e-12 8.248e-12 -11.151 -11.084 0.067 (0) UO2OH+ 3.147e-14 2.350e-14 -13.502 -13.629 -0.127 (0) UO2+2 2.812e-16 8.742e-17 -15.551 -16.058 -0.507 (0) (UO2)2(OH)2+2 1.540e-21 4.789e-22 -20.812 -21.320 -0.507 (0) (UO2)3(OH)5+ 2.334e-23 1.743e-23 -22.632 -22.759 -0.127 (0) ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(298 K, 1 atm) Anhydrite -0.94 -5.25 -4.31 CaSO4 Aragonite 0.64 -7.70 -8.34 CaCO3 Arcanite -5.15 -7.03 -1.88 K2SO4 Calcite 0.78 -7.70 -8.48 CaCO3 Chalcedony -0.52 -4.07 -3.55 SiO2 Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4 CO2(g) -3.37 -4.84 -1.47 CO2 Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2 Epsomite -2.82 -4.56 -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 -0.72 -5.27 -4.55 CaSO4:2H2O H2(g) -41.29 -44.39 -3.10 H2 H2O(g) -1.51 -0.01 1.50 H2O Halite -2.48 -0.91 1.57 NaCl Hausmannite 1.60 62.63 61.03 Mn3O4 Hematite 14.17 10.17 -4.01 Fe2O3 Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O Jarosite-K -7.70 -16.91 -9.21 KFe3(SO4)2(OH)6 Kieserite -3.35 -4.51 -1.16 MgSO4:H2O Manganite 2.40 27.74 25.34 MnOOH Melanterite -19.44 -21.65 -2.21 FeSO4:7H2O Mirabilite -2.96 -3.67 -0.71 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 -8.08 7.12 15.20 Mn(OH)2 Pyrolusite 6.98 48.36 41.38 MnO2:H2O Quartz -0.09 -4.07 -3.98 SiO2 Rhodochrosite -3.26 -14.39 -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 -4.07 -2.71 SiO2 Sylvite -3.54 -2.64 0.90 KCl Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2 Thenardite -4.23 -3.58 0.65 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. ------------------------------------