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335 lines
17 KiB
Plaintext
335 lines
17 KiB
Plaintext
Input file: ../examples/ex1
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Output file: ex1.out
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Database file: ../database/phreeqc.dat
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------------------
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Reading data base.
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------------------
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SOLUTION_MASTER_SPECIES
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SOLUTION_SPECIES
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PHASES
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EXCHANGE_MASTER_SPECIES
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EXCHANGE_SPECIES
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SURFACE_MASTER_SPECIES
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SURFACE_SPECIES
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RATES
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END
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------------------------------------
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Reading input data for simulation 1.
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------------------------------------
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TITLE Example 1.--Add uranium and speciate seawater.
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SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979)
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units ppm
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pH 8.22
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pe 8.451
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density 1.023
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temp 25.0
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redox O(0)/O(-2)
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Ca 412.3
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Mg 1291.8
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Na 10768.0
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K 399.1
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Fe 0.002
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Mn 0.0002 pe
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Si 4.28
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Cl 19353.0
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Alkalinity 141.682 as HCO3
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S(6) 2712.0
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N(5) 0.29 gfw 62.0
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N(-3) 0.03 as NH4
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U 3.3 ppb N(5)/N(-3)
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O(0) 1.0 O2(g) -0.7
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SOLUTION_MASTER_SPECIES
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U U+4 0.0 238.0290 238.0290
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U(4) U+4 0.0 238.0290
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U(5) UO2+ 0.0 238.0290
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U(6) UO2+2 0.0 238.0290
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SOLUTION_SPECIES
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U+4 = U+4
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log_k 0.0
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U+4 + 4 H2O = U(OH)4 + 4 H+
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log_k -8.538
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delta_h 24.760 kcal
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U+4 + 5 H2O = U(OH)5- + 5 H+
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log_k -13.147
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delta_h 27.580 kcal
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U+4 + 2 H2O = UO2+ + 4 H+ + e-
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log_k -6.432
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delta_h 31.130 kcal
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U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
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log_k -9.217
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delta_h 34.430 kcal
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UO2+2 + H2O = UO2OH+ + H+
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log_k -5.782
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delta_h 11.015 kcal
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2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
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log_k -5.626
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delta_h -36.04 kcal
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3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
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log_k -15.641
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delta_h -44.27 kcal
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UO2+2 + CO3-2 = UO2CO3
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log_k 10.064
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delta_h 0.84 kcal
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UO2+2 + 2CO3-2 = UO2(CO3)2-2
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log_k 16.977
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delta_h 3.48 kcal
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UO2+2 + 3CO3-2 = UO2(CO3)3-4
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log_k 21.397
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delta_h -8.78 kcal
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PHASES
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Uraninite
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UO2 + 4 H+ = U+4 + 2 H2O
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log_k -3.490
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delta_h -18.630 kcal
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END
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-----
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TITLE
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-----
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Example 1.--Add uranium and speciate seawater.
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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Alkalinity 2.406e-03 2.406e-03
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Ca 1.066e-02 1.066e-02
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Cl 5.657e-01 5.657e-01
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Fe 3.711e-08 3.711e-08
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K 1.058e-02 1.058e-02
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Mg 5.507e-02 5.507e-02
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Mn 3.773e-09 3.773e-09
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N(-3) 1.724e-06 1.724e-06
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N(5) 4.847e-06 4.847e-06
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Na 4.854e-01 4.854e-01
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O(0) 4.376e-04 4.376e-04 Equilibrium with O2(g)
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S(6) 2.926e-02 2.926e-02
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Si 7.382e-05 7.382e-05
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U 1.437e-08 1.437e-08
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----------------------------Description of solution----------------------------
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pH = 8.220
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pe = 8.451
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Specific Conductance (<28>S/cm, 25<32>C) = 52630
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Density (g/cm<63>) = 1.02323
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Volume (L) = 1.01282
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Activity of water = 0.981
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Ionic strength (mol/kgw) = 6.747e-01
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Mass of water (kg) = 1.000e+00
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Total carbon (mol/kg) = 2.182e-03
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Total CO2 (mol/kg) = 2.182e-03
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Temperature (<28>C) = 25.00
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Electrical balance (eq) = 7.936e-04
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
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Iterations = 7
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Total H = 1.110147e+02
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Total O = 5.563054e+01
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---------------------------------Redox couples---------------------------------
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Redox couple pe Eh (volts)
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N(-3)/N(5) 4.6750 0.2766
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O(-2)/O(0) 12.4062 0.7339
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----------------------------Distribution of species----------------------------
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Log Log Log mole V
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Species Molality Activity Molality Activity Gamma cm<63>/mol
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OH- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
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H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
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H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
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C(4) 2.182e-03
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HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98
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MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
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NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80
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MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
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NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88
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CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
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CO3-2 3.752e-05 7.803e-06 -4.426 -5.108 -0.682 -1.97
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CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
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CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43
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UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0)
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UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0)
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MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0)
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MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0)
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UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0)
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(CO2)2 3.015e-12 3.522e-12 -11.521 -11.453 0.067 68.87
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FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0)
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FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0)
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Ca 1.066e-02
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Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69
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CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
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CaHCO3+ 4.453e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
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CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
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CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0)
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CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
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Cl 5.657e-01
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Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
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MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79
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MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89
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MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
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FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0)
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FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
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FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
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FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
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Fe(2) 6.492e-19
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Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -20.71
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FeCl+ 7.392e-20 5.521e-20 -19.131 -19.258 -0.127 (0)
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FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97
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FeCO3 1.796e-20 2.098e-20 -19.746 -19.678 0.067 (0)
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FeHCO3+ 1.505e-20 1.124e-20 -19.823 -19.949 -0.127 (0)
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FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0)
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Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0)
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Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0)
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FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0)
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Fe(3) 3.711e-08
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Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0)
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Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0)
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Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0)
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FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0)
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FeCl+2 1.519e-18 2.939e-19 -17.818 -18.532 -0.713 (0)
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FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0)
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FeCl2+ 7.062e-19 4.684e-19 -18.151 -18.329 -0.178 (0)
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Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (0)
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Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0)
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FeCl3 1.431e-20 1.671e-20 -19.844 -19.777 0.067 (0)
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Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0)
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FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0)
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Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (0)
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H(0) 0.000e+00
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H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61
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K 1.058e-02
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K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66
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KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85
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Mg 5.507e-02
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Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41
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MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
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MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
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MgCO3 8.747e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
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MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0)
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Mn(2) 3.773e-09
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Mn+2 2.097e-09 4.806e-10 -8.678 -9.318 -0.640 -16.36
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MnCl+ 1.053e-09 6.985e-10 -8.977 -9.156 -0.178 -2.79
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MnCO3 2.550e-10 2.979e-10 -9.593 -9.526 0.067 (0)
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MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54
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MnCl2 9.314e-11 1.088e-10 -10.031 -9.963 0.067 85.89
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MnHCO3+ 6.475e-11 4.294e-11 -10.189 -10.367 -0.178 (0)
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MnCl3- 1.612e-11 1.069e-11 -10.793 -10.971 -0.178 45.79
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MnOH+ 3.031e-12 2.010e-12 -11.518 -11.697 -0.178 (0)
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Mn(OH)3- 4.949e-20 3.282e-20 -19.305 -19.484 -0.178 (0)
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Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
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Mn(3) 5.279e-26
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Mn+3 5.279e-26 4.195e-27 -25.277 -26.377 -1.100 (0)
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N(-3) 1.724e-06
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NH4+ 1.610e-06 9.048e-07 -5.793 -6.043 -0.250 18.44
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NH3 7.326e-08 8.557e-08 -7.135 -7.068 0.067 24.42
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NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98
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N(5) 4.847e-06
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NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.29
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Mn(NO3)2 1.325e-20 1.548e-20 -19.878 -19.810 0.067 41.04
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Na 4.854e-01
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Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50
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NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21
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NaHCO3 1.658e-04 1.936e-04 -3.781 -3.713 0.067 1.80
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NaCO3- 6.682e-05 4.990e-05 -4.175 -4.302 -0.127 2.88
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NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0)
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O(0) 4.376e-04
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O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40
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S(6) 2.926e-02
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SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49
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MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
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NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21
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CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
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KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85
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NH4SO4- 4.064e-08 3.035e-08 -7.391 -7.518 -0.127 39.98
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HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96
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MnSO4 1.905e-10 2.225e-10 -9.720 -9.653 0.067 22.54
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CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
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FeSO4+ 1.174e-18 7.786e-19 -17.930 -18.109 -0.178 (0)
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Fe(SO4)2- 5.939e-20 4.436e-20 -19.226 -19.353 -0.127 (0)
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FeSO4 4.443e-20 5.190e-20 -19.352 -19.285 0.067 18.97
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FeHSO4+2 4.038e-26 1.256e-26 -25.394 -25.901 -0.507 (0)
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FeHSO4+ 2.753e-27 2.056e-27 -26.560 -26.687 -0.127 (0)
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Si 7.382e-05
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H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08
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H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
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H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0)
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U(4) 1.088e-21
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U(OH)5- 1.088e-21 8.128e-22 -20.963 -21.090 -0.127 (0)
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U(OH)4 1.738e-25 2.030e-25 -24.760 -24.692 0.067 (0)
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U+4 0.000e+00 0.000e+00 -46.972 -49.000 -2.028 (0)
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U(5) 1.707e-18
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UO2+ 1.707e-18 1.275e-18 -17.768 -17.894 -0.127 (0)
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U(6) 1.437e-08
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UO2(CO3)3-4 1.252e-08 1.173e-10 -7.902 -9.931 -2.028 (0)
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UO2(CO3)2-2 1.837e-09 5.716e-10 -8.736 -9.243 -0.507 (0)
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UO2CO3 7.662e-12 8.950e-12 -11.116 -11.048 0.067 (0)
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UO2OH+ 3.563e-14 2.661e-14 -13.448 -13.575 -0.127 (0)
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UO2+2 3.182e-16 9.898e-17 -15.497 -16.004 -0.507 (0)
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(UO2)2(OH)2+2 1.973e-21 6.139e-22 -20.705 -21.212 -0.507 (0)
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(UO2)3(OH)5+ 3.387e-23 2.530e-23 -22.470 -22.597 -0.127 (0)
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------------------------------Saturation indices-------------------------------
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Phase SI** log IAP log K(298 K, 1 atm)
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Anhydrite -0.93 -5.20 -4.28 CaSO4
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Aragonite 0.61 -7.73 -8.34 CaCO3
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Calcite 0.75 -7.73 -8.48 CaCO3
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Chalcedony -0.52 -4.07 -3.55 SiO2
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Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
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CO2(g) -3.39 -4.86 -1.47 CO2
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Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2
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Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
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Goethite 6.08 5.08 -1.00 FeOOH
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Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
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H2(g) -41.30 -44.40 -3.10 H2
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H2O(g) -1.51 -0.01 1.50 H2O
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Halite -2.48 -0.91 1.57 NaCl
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Hausmannite 1.55 62.58 61.03 Mn3O4
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Hematite 14.17 10.17 -4.01 Fe2O3
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Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6
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Manganite 2.39 27.73 25.34 MnOOH
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Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O
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NH3(g) -8.86 -7.07 1.80 NH3
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O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
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Pyrochroite -8.10 7.10 15.20 Mn(OH)2
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Pyrolusite 6.97 48.35 41.38 MnO2:H2O
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Quartz -0.09 -4.07 -3.98 SiO2
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Rhodochrosite -3.30 -14.43 -11.13 MnCO3
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Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
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Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
|
||
Siderite -13.17 -24.06 -10.89 FeCO3
|
||
SiO2(a) -1.35 -4.07 -2.71 SiO2
|
||
Sylvite -3.54 -2.64 0.90 KCl
|
||
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
|
||
Uraninite -12.65 -16.14 -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.
|
||
------------------------------------
|
||
|
||
-------------------------------
|
||
End of Run after 0.015 Seconds.
|
||
-------------------------------
|
||
|