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Linux version of mytest with new gas.dat from Tony. Updated Makefile for compiling on Linux. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5861 1feff8c3-07ed-0310-ac33-dd36852eb9cd
328 lines
16 KiB
Plaintext
328 lines
16 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) 4.377e-04 4.377e-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 (uS/cm, 25 oC) = 52808
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Density (g/cm3) = 1.02329
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Activity of water = 0.981
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Ionic strength = 6.748e-01
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Mass of water (kg) = 1.000e+00
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Total carbon (mol/kg) = 2.180e-03
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Total CO2 (mol/kg) = 2.180e-03
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Temperature (deg 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
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Species Molality Activity Molality Activity Gamma
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OH- 2.674e-06 1.629e-06 -5.573 -5.788 -0.215
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H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122
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H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000
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C(4) 2.180e-03
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HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170
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MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127
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NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067
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MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067
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NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127
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CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170
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CO3-2 3.821e-05 7.959e-06 -4.418 -5.099 -0.681
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CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067
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CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067
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UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025
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UO2(CO3)2-2 1.814e-09 5.653e-10 -8.741 -9.248 -0.506
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MnCO3 2.696e-10 3.150e-10 -9.569 -9.502 0.067
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MnHCO3+ 6.077e-11 4.541e-11 -10.216 -10.343 -0.127
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UO2CO3 7.429e-12 8.678e-12 -11.129 -11.062 0.067
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FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067
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FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127
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Ca 1.066e-02
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Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601
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CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067
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CaHCO3+ 4.597e-05 3.106e-05 -4.337 -4.508 -0.170
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CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067
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CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127
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CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127
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Cl 5.657e-01
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Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205
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MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127
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MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067
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MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127
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FeCl+2 9.557e-19 2.978e-19 -18.020 -18.526 -0.506
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FeCl2+ 6.281e-19 4.693e-19 -18.202 -18.329 -0.127
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FeCl+ 7.488e-20 5.595e-20 -19.126 -19.252 -0.127
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FeCl3 1.417e-20 1.656e-20 -19.849 -19.781 0.067
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Fe(2) 6.645e-19
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Fe+2 5.006e-19 1.149e-19 -18.301 -18.940 -0.639
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FeCl+ 7.488e-20 5.595e-20 -19.126 -19.252 -0.127
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FeSO4 4.660e-20 5.444e-20 -19.332 -19.264 0.067
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FeCO3 1.878e-20 2.194e-20 -19.726 -19.659 0.067
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FeHCO3+ 1.573e-20 1.175e-20 -19.803 -19.930 -0.127
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FeOH+ 7.913e-21 5.912e-21 -20.102 -20.228 -0.127
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FeHSO4+ 2.886e-27 2.156e-27 -26.540 -26.666 -0.127
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Fe(3) 3.711e-08
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Fe(OH)3 2.841e-08 3.318e-08 -7.547 -7.479 0.067
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Fe(OH)4- 6.591e-09 4.924e-09 -8.181 -8.308 -0.127
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Fe(OH)2+ 2.118e-09 1.583e-09 -8.674 -8.801 -0.127
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FeOH+2 9.425e-14 2.937e-14 -13.026 -13.532 -0.506
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FeSO4+ 1.093e-18 8.167e-19 -17.961 -18.088 -0.127
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FeCl+2 9.557e-19 2.978e-19 -18.020 -18.526 -0.506
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FeCl2+ 6.281e-19 4.693e-19 -18.202 -18.329 -0.127
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Fe+3 3.509e-19 2.796e-20 -18.455 -19.554 -1.099
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Fe(SO4)2- 6.372e-20 4.761e-20 -19.196 -19.322 -0.127
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FeCl3 1.417e-20 1.656e-20 -19.849 -19.781 0.067
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Fe2(OH)2+4 2.462e-24 2.322e-26 -23.609 -25.634 -2.025
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FeHSO4+2 4.228e-26 1.318e-26 -25.374 -25.880 -0.506
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Fe3(OH)4+5 1.122e-29 7.679e-33 -28.950 -32.115 -3.165
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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
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K 1.058e-02
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K+ 1.042e-02 6.495e-03 -1.982 -2.187 -0.205
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KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127
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KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067
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Mg 5.507e-02
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Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539
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MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067
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MgHCO3+ 2.195e-04 1.640e-04 -3.658 -3.785 -0.127
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MgCO3 8.913e-05 1.041e-04 -4.050 -3.982 0.067
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MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127
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Mn(2) 3.773e-09
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Mn+2 2.171e-09 4.982e-10 -8.663 -9.303 -0.639
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MnCl+ 9.582e-10 7.160e-10 -9.019 -9.145 -0.127
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MnCO3 2.696e-10 3.150e-10 -9.569 -9.502 0.067
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MnSO4 2.021e-10 2.360e-10 -9.695 -9.627 0.067
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MnCl2 9.439e-11 1.103e-10 -10.025 -9.958 0.067
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MnHCO3+ 6.077e-11 4.541e-11 -10.216 -10.343 -0.127
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MnCl3- 1.434e-11 1.071e-11 -10.844 -10.970 -0.127
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MnOH+ 2.789e-12 2.084e-12 -11.555 -11.681 -0.127
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Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067
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Mn(3) 5.993e-26
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Mn+3 5.993e-26 4.349e-27 -25.222 -26.362 -1.139
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N(-3) 1.724e-06
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NH4+ 1.609e-06 9.049e-07 -5.794 -6.043 -0.250
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NH3 7.326e-08 8.558e-08 -7.135 -7.068 0.067
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NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127
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N(5) 4.847e-06
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NO3- 4.847e-06 2.846e-06 -5.314 -5.546 -0.231
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Mn(NO3)2 1.375e-20 1.607e-20 -19.862 -19.794 0.067
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Na 4.854e-01
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Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151
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NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127
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NaHCO3 1.667e-04 1.948e-04 -3.778 -3.710 0.067
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NaCO3- 6.718e-05 5.020e-05 -4.173 -4.299 -0.127
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NaOH 3.117e-07 3.641e-07 -6.506 -6.439 0.067
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O(0) 4.377e-04
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O2 2.189e-04 2.556e-04 -3.660 -3.592 0.067
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S(6) 2.926e-02
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SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740
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MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067
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NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127
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CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067
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KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127
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NH4SO4- 4.157e-08 3.106e-08 -7.381 -7.508 -0.127
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HSO4- 2.089e-09 1.561e-09 -8.680 -8.807 -0.127
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MnSO4 2.021e-10 2.360e-10 -9.695 -9.627 0.067
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CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127
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FeSO4+ 1.093e-18 8.167e-19 -17.961 -18.088 -0.127
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Fe(SO4)2- 6.372e-20 4.761e-20 -19.196 -19.322 -0.127
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FeSO4 4.660e-20 5.444e-20 -19.332 -19.264 0.067
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FeHSO4+2 4.228e-26 1.318e-26 -25.374 -25.880 -0.506
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FeHSO4+ 2.886e-27 2.156e-27 -26.540 -26.666 -0.127
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Si 7.382e-05
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H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.067
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H3SiO4- 2.720e-06 2.032e-06 -5.565 -5.692 -0.127
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H2SiO4-2 7.362e-11 2.294e-11 -10.133 -10.639 -0.506
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U(4) 1.034e-21
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U(OH)5- 1.034e-21 7.725e-22 -20.985 -21.112 -0.127
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U(OH)4 1.652e-25 1.930e-25 -24.782 -24.715 0.067
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U+4 0.000e+00 0.000e+00 -46.997 -49.022 -2.025
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U(5) 1.622e-18
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UO2+ 1.622e-18 1.212e-18 -17.790 -17.916 -0.127
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U(6) 1.437e-08
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UO2(CO3)3-4 1.255e-08 1.184e-10 -7.901 -9.927 -2.025
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UO2(CO3)2-2 1.814e-09 5.653e-10 -8.741 -9.248 -0.506
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UO2CO3 7.429e-12 8.678e-12 -11.129 -11.062 0.067
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UO2OH+ 3.385e-14 2.530e-14 -13.470 -13.597 -0.127
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UO2+2 3.019e-16 9.409e-17 -15.520 -16.026 -0.506
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(UO2)2(OH)2+2 1.780e-21 5.547e-22 -20.750 -21.256 -0.506
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(UO2)3(OH)5+ 2.908e-23 2.173e-23 -22.536 -22.663 -0.127
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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 -0.84 -5.20 -4.36 CaSO4
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Aragonite 0.61 -7.72 -8.34 CaCO3
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Calcite 0.76 -7.72 -8.48 CaCO3
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Chalcedony -0.51 -4.06 -3.55 SiO2
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Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
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CO2(g) -3.38 -4.85 -1.47 CO2
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Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2
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Fe(OH)3(a) 0.19 5.08 4.89 Fe(OH)3
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Goethite 6.09 5.09 -1.00 FeOOH
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Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
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H2(g) -41.25 -44.40 -3.15 H2
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H2O(g) -1.52 -0.01 1.51 H2O
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Halite -2.50 -0.92 1.58 NaCl
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Hausmannite 1.60 62.63 61.03 Mn3O4
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Hematite 14.20 10.19 -4.01 Fe2O3
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Jarosite-K -7.52 -16.73 -9.21 KFe3(SO4)2(OH)6
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Manganite 2.41 27.75 25.34 MnOOH
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Melanterite -19.36 -21.57 -2.21 FeSO4:7H2O
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NH3(g) -8.84 -7.07 1.77 NH3
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O2(g) -0.70 -3.59 -2.89 O2
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Pyrochroite -8.08 7.12 15.20 Mn(OH)2
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Pyrolusite 6.99 48.37 41.38 MnO2
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Quartz -0.08 -4.06 -3.98 SiO2
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Rhodochrosite -3.27 -14.40 -11.13 MnCO3
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Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
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Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
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Siderite -13.15 -24.04 -10.89 FeCO3
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SiO2(a) -1.35 -4.06 -2.71 SiO2
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Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2
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Uraninite -12.67 -16.16 -3.49 UO2
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------------------
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End of simulation.
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------------------
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------------------------------------
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Reading input data for simulation 2.
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------------------------------------
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-----------
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End of run.
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-----------
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