phreeqc实例练习(2)

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.

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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) 3.746e-04 3.746e-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 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 = 5.563047e+01

---------------------------------Redox couples--------------------------------- Redox couple pe Eh (volts) N(-3)/N(5) 4.6737 0.2765 O(-2)/O(0) 12.3893 0.7329

----------------------------Distribution of species---------------------------- Log Log Species Molality Activity Molality Activity OH- 2.674e-06 1.629e-06 -5.573 -5.788 H+ 7.981e-09 6.026e-09 -8.098 -8.220 H2O 5.551e+01 9.806e-01 -0.009 -0.009 C(4) 2.180e-03 HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 Log Gamma -0.215 -0.122 0.000 -0.170 -0.127 0.067 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 1.183e-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 FeCO3 FeHCO3+ Ca Ca+2 CaSO4 CaHCO3+ CaCO3 CaOH+ Cl Cl- MnCl+ MnCl2 MnCl3- FeCl+2 FeCl2+ FeCl+ FeCl3 Fe(2) Fe+2 FeCl+ FeSO4 FeCO3 FeHCO3+ FeOH+ FeHSO4+ Fe(3) Fe(OH)3 Fe(OH)4- Fe(OH)2+ FeOH+2 FeSO4+ FeCl+2 FeCl2+ Fe+3 7.429e-12 8.678e-12 -11.129 -11.062 1.952e-20 2.281e-20 -19.709 -19.642 1.635e-20 1.222e-20 -19.786 -19.913 1.066e-02 9.504e-03 2.380e-03 -2.022 -2.623 1.083e-03 1.265e-03 -2.965 -2.898 4.597e-05 3.106e-05 -4.337 -4.508 2.725e-05 3.183e-05 -4.565 -4.497 8.604e-08 6.429e-08 -7.065 -7.192 5.657e-01 5.657e-01 3.528e-01 -0.247 -0.452 9.582e-10 7.160e-10 -9.019 -9.145 9.439e-11 1.103e-10 -10.025 -9.958 1.434e-11 1.071e-11 -10.844 -10.970 9.557e-19 2.978e-19 -18.020 -18.526 6.281e-19 4.693e-19 -18.202 -18.329 7.786e-20 5.817e-20 -19.109 -19.235 1.417e-20 1.656e-20 -19.849 -19.781 6.909e-19 5.205e-19 1.195e-19 -18.284 -18.923 7.786e-20 5.817e-20 -19.109 -19.235 4.845e-20 5.660e-20 -19.315 -19.247 1.952e-20 2.281e-20 -19.709 -19.642 1.635e-20 1.222e-20 -19.786 -19.913 8.227e-21 6.147e-21 -20.085 -20.211 3.000e-27 2.242e-27 -26.523 -26.649 3.711e-08 2.841e-08 3.318e-08 -7.547 -7.479 6.591e-09 4.924e-09 -8.181 -8.308 2.118e-09 1.583e-09 -8.674 -8.801 9.425e-14 2.937e-14 -13.026 -13.532 1.093e-18 8.167e-19 -17.961 -18.088 9.557e-19 2.978e-19 -18.020 -18.526 6.281e-19 4.693e-19 -18.202 -18.329 3.509e-19 2.796e-20 -18.455 -19.554 0.067 0.067 -0.127 -0.601 0.067 -0.170 0.067 -0.127 -0.205 -0.127 0.067 -0.127 -0.506 -0.127 -0.127 0.067 -0.639 -0.127 0.067 0.067 -0.127 -0.127 -0.127 0.067 -0.127 -0.127 -0.506 -0.127 -0.506 -0.127 -1.099

Fe(SO4)2- 6.371e-20 4.760e-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 -44.436 -44.369 0.067 K 1.058e-02 K+ 1.041e-02 6.494e-03 -1.982 -2.187 -0.205 KSO4- KOH Mg Mg+2 MgSO4 MgHCO3+ MgCO3 MgOH+ Mn(2) Mn+2 MnCl+ MnCO3 MnSO4 MnCl2 MnHCO3+ MnCl3- MnOH+ Mn(NO3)2 Mn(3) Mn+3 N(-3) NH4+ NH3 N(5) NO3- Mn(NO3)2 Na Na+ NaSO4- NaHCO3 NaCO3- NaOH O(0) O2 S(6) 1.639e-04 1.225e-04 -3.785 -3.912 3.137e-09 3.664e-09 -8.504 -8.436 5.507e-02 4.742e-02 1.371e-02 -1.324 -1.863 7.330e-03 8.562e-03 -2.135 -2.067 2.195e-04 1.640e-04 -3.658 -3.785 8.913e-05 1.041e-04 -4.050 -3.982 1.084e-05 8.100e-06 -4.965 -5.092 3.773e-09 2.171e-09 4.982e-10 -8.663 -9.303 9.582e-10 7.160e-10 -9.019 -9.145 2.696e-10 3.150e-10 -9.569 -9.502 2.021e-10 2.360e-10 -9.695 -9.627 9.439e-11 1.103e-10 -10.025 -9.958 6.077e-11 4.541e-11 -10.216 -10.343 1.434e-11 1.071e-11 -10.844 -10.970 2.789e-12 2.084e-12 -11.555 -11.681 1.375e-20 1.606e-20 -19.862 -19.794 5.993e-26 5.993e-26 4.349e-27 -25.222 -26.362 1.724e-06 1.648e-06 9.272e-07 -5.783 -6.033 7.507e-08 8.769e-08 -7.125 -7.057 4.847e-06 4.847e-06 2.846e-06 -5.315 -5.546 1.375e-20 1.606e-20 -19.862 -19.794 4.854e-01 4.791e-01 3.387e-01 -0.320 -0.470 6.053e-03 4.522e-03 -2.218 -2.345 1.667e-04 1.948e-04 -3.778 -3.710 6.718e-05 5.020e-05 -4.173 -4.299 3.117e-07 3.641e-07 -6.506 -6.439 3.746e-04 1.873e-04 2.188e-04 -3.727 -3.660 2.926e-02

-0.127 0.067 -0.539 0.067 -0.127 0.067 -0.127 -0.639 -0.127 0.067 0.067 0.067 -0.127 -0.127 -0.127 0.067 -1.139 -0.250 0.067 -0.231 0.067 -0.151 -0.127 0.067 -0.127 0.067 0.067 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 4.522e-03 -2.218 -2.345 -0.127 CaSO4 1.083e-03 1.265e-03 -2.965 -2.898 0.067 KSO4- 1.639e-04 1.225e-04 -3.785 -3.912 -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 FeSO4+ 1.093e-18 8.167e-19 -17.961 -18.088 -0.127 Fe(SO4)2- 6.371e-20 4.760e-20 -19.196 -19.322 -0.127 FeSO4 4.845e-20 5.660e-20 -19.315 -19.247 FeHSO4+2 4.228e-26 1.318e-26 -25.374 -25.880 FeHSO4+ 3.000e-27 2.242e-27 -26.523 -26.649 Si 7.382e-05 H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 H3SiO4- 2.720e-06 2.032e-06 -5.565 -5.692 H2SiO4-2 7.362e-11 2.294e-11 -10.133 -10.639 U(4) 1.040e-21 U(OH)5- 1.040e-21 7.773e-22 -20.983 -21.109 U(OH)4 1.662e-25 1.941e-25 -24.779 -24.712 U+4 0.000e+00 0.000e+00 -46.994 -49.020 U(5) 1.627e-18 UO2+ 1.627e-18 1.216e-18 -17.789 -17.915 U(6) 1.437e-08 UO2(CO3)3-4 1.255e-08 1.183e-10 -7.901 -9.927 UO2(CO3)2-2 1.814e-09 5.653e-10 -8.741 -9.248 UO2CO3 7.429e-12 8.678e-12 -11.129 -11.062 UO2OH+ 3.386e-14 2.530e-14 -13.470 -13.597 UO2+2 3.019e-16 9.410e-17 -15.520 -16.026 (UO2)2(OH)2+2 1.780e-21 5.547e-22 -20.750 -21.256 (UO2)3(OH)5+ 2.908e-23 2.173e-23 -22.536 -22.663

------------------------------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 -21.53 -18.15 CO2 Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2 Fe(OH)3(a) 0.19 -3.42 -3.61 Fe(OH)3 Goethite 6.09 -3.41 -9.50 FeOOH

0.067 -0.506 -0.127 0.067 -0.127 -0.506 -0.127 0.067 -2.025 -0.127 -2.025 -0.506 0.067 -0.127 -0.506 -0.506 -0.127

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