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1080 lines
55 KiB
Plaintext
1080 lines
55 KiB
Plaintext
Input file: ../examples/ex14
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Output file: ex14.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 14.--Transport with equilibrium_phases, exchange, and surface reactions
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SURFACE_MASTER_SPECIES
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Surf SurfOH
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SURFACE_SPECIES
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SurfOH = SurfOH
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log_k 0.0
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SurfOH + H+ = SurfOH2+
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log_k 7.29
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SurfOH = SurfO- + H+
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log_k -8.93
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SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O
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log_k 29.31
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SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O
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log_k 23.51
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SurfOH + AsO4-3 = SurfOHAsO4-3
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log_k 10.58
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SOLUTION_MASTER_SPECIES
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As H3AsO4 -1.0 74.9216 74.9216
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SOLUTION_SPECIES
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H3AsO4 = H3AsO4
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log_k 0.0
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H3AsO4 = AsO4-3 + 3H+
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log_k -20.7
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H+ + AsO4-3 = HAsO4-2
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log_k 11.50
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2H+ + AsO4-3 = H2AsO4-
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log_k 18.46
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SOLUTION 1 Brine
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pH 5.713
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pe 4.0 O2(g) -0.7
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temp 25.
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units mol/kgw
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Ca .4655
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Mg .1609
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Na 5.402
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Cl 6.642 charge
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C .00396
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S .004725
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As .025 umol/kgw
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END
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-----
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TITLE
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-----
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Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
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-------------------------------------------
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Beginning of initial solution calculations.
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-------------------------------------------
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Initial solution 1. Brine
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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As 2.500e-08 2.500e-08
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C 3.960e-03 3.960e-03
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Ca 4.655e-01 4.655e-01
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Cl 6.642e+00 6.642e+00 Charge balance
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Mg 1.609e-01 1.609e-01
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Na 5.402e+00 5.402e+00
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S 4.725e-03 4.725e-03
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----------------------------Description of solution----------------------------
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pH = 5.713
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pe = 14.962 Equilibrium with O2(g)
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Specific Conductance (<28>S/cm, 25<32>C) = 264030
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Density (g/cm<63>) = 1.21643
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Volume (L) = 1.13687
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Activity of water = 0.785
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Ionic strength (mol/kgw) = 7.268e+00
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 3.827e-03
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Total CO2 (mol/kg) = 3.960e-03
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Temperature (<28>C) = 25.00
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Electrical balance (eq) = -2.444e-14
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
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Iterations = 12
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Total H = 1.110163e+02
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Total O = 5.553696e+01
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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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H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00
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OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33
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H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
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As 2.500e-08
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H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
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H3AsO4 8.667e-12 4.620e-11 -11.062 -10.335 0.727 (0)
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HAsO4-2 8.524e-12 7.774e-09 -11.069 -8.109 2.960 (0)
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AsO4-3 2.777e-21 1.270e-14 -20.556 -13.896 6.660 (0)
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C(-4) 0.000e+00
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CH4 0.000e+00 0.000e+00 -144.673 -143.947 0.727 35.46
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C(4) 3.960e-03
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CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08
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MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01
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HCO3- 2.200e-04 1.272e-04 -3.658 -3.895 -0.238 43.93
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NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 1.80
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CO2 1.325e-04 7.061e-04 -3.878 -3.151 0.727 34.43
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CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60
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MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09
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NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 35.65
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CO3-2 2.754e-08 3.082e-09 -7.560 -8.511 -0.951 8.23
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(CO2)2 1.717e-09 9.151e-09 -8.765 -8.039 0.727 68.87
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Ca 4.655e-01
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Ca+2 4.629e-01 7.102e-01 -0.335 -0.149 0.186 -13.79
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CaHCO3+ 1.904e-03 1.153e-03 -2.720 -2.938 -0.218 10.08
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CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50
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CaCO3 6.898e-07 3.677e-06 -6.161 -5.435 0.727 -14.60
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CaOH+ 8.691e-09 4.776e-08 -8.061 -7.321 0.740 (0)
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CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0)
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Cl 6.642e+00
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Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
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H(0) 0.000e+00
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H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
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Mg 1.609e-01
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Mg+2 1.587e-01 5.214e-01 -0.800 -0.283 0.517 -17.22
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MgHCO3+ 1.559e-03 7.763e-04 -2.807 -3.110 -0.303 6.01
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MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84
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MgOH+ 1.226e-06 7.671e-07 -5.912 -6.115 -0.204 (0)
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MgCO3 2.876e-07 1.533e-06 -6.541 -5.814 0.727 -17.09
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Na 5.402e+00
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Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.52
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NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 40.51
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NaHCO3 1.439e-04 7.671e-04 -3.842 -3.115 0.727 1.80
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NaCO3- 1.119e-07 6.152e-07 -6.951 -6.211 0.740 35.65
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NaOH 8.248e-19 4.397e-18 -18.084 -17.357 0.727 (0)
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O(0) 9.590e-05
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O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40
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S(-2) 0.000e+00
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H2S 0.000e+00 0.000e+00 -141.065 -140.338 0.727 37.16
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HS- 0.000e+00 0.000e+00 -141.232 -141.567 -0.335 23.12
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S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0)
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S(6) 4.725e-03
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NaSO4- 2.749e-03 1.590e-03 -2.561 -2.799 -0.238 40.51
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CaSO4 7.012e-04 3.738e-03 -3.154 -2.427 0.727 7.50
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MgSO4 6.786e-04 3.617e-03 -3.168 -2.442 0.727 5.84
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SO4-2 5.959e-04 2.959e-05 -3.225 -4.529 -1.304 24.57
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CaHSO4+ 8.657e-09 4.758e-08 -8.063 -7.323 0.740 (0)
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HSO4- 1.014e-09 5.572e-09 -8.994 -8.254 0.740 42.16
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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 -0.40 -4.68 -4.28 CaSO4
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Aragonite -0.32 -8.66 -8.34 CaCO3
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Calcite -0.18 -8.66 -8.48 CaCO3
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CH4(g) -141.14 -143.95 -2.80 CH4
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CO2(g) -1.68 -3.15 -1.47 CO2
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Dolomite -0.36 -17.45 -17.09 CaMg(CO3)2
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Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O
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H2(g) -41.40 -44.50 -3.10 H2
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H2O(g) -1.61 -0.11 1.50 H2O
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H2S(g) -139.29 -147.28 -7.99 H2S
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Halite 0.08 1.65 1.57 NaCl
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O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
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Sulfur -103.87 -98.99 4.88 S
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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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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USE solution 1
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EQUILIBRIUM_PHASES 1
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Dolomite 0.0 1.6
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Calcite 0.0 0.1
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SAVE solution 1
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SELECTED_OUTPUT
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file ex14.sel
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reset false
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step
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USER_PUNCH
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heading m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
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10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000
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END
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-----------------------------------------
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Beginning of batch-reaction calculations.
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-----------------------------------------
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Reaction step 1.
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Using solution 1. Brine
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Using pure phase assemblage 1.
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-------------------------------Phase assemblage--------------------------------
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Moles in assemblage
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Phase SI log IAP log K(T, P) Initial Final Delta
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Calcite 0.00 -8.48 -8.48 1.000e-01 1.021e-01 2.144e-03
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Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.094e-03
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-----------------------------Solution composition------------------------------
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Elements Molality Moles
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As 2.500e-08 2.500e-08
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C 4.004e-03 4.004e-03
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Ca 4.644e-01 4.644e-01
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Cl 6.642e+00 6.642e+00
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Mg 1.620e-01 1.620e-01
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Na 5.402e+00 5.402e+00
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S 4.725e-03 4.725e-03
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----------------------------Description of solution----------------------------
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pH = 5.885 Charge balance
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pe = 14.789 Adjusted to redox equilibrium
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Specific Conductance (<28>S/cm, 25<32>C) = 264025
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Density (g/cm<63>) = 1.21642
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Volume (L) = 1.13687
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Activity of water = 0.785
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Ionic strength (mol/kgw) = 7.268e+00
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 3.914e-03
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Total CO2 (mol/kg) = 4.004e-03
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Temperature (<28>C) = 25.00
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Electrical balance (eq) = 1.056e-13
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 3
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Total H = 1.110163e+02
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Total O = 5.553709e+01
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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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H+ 1.854e-06 1.303e-06 -5.732 -5.885 -0.153 0.00
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OH- 1.320e-08 6.096e-09 -7.880 -8.215 -0.335 6.33
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H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
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As 2.500e-08
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H2AsO4- 2.498e-08 1.373e-07 -7.602 -6.862 0.740 (0)
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HAsO4-2 1.267e-11 1.156e-08 -10.897 -7.937 2.960 (0)
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H3AsO4 5.830e-12 3.108e-11 -11.234 -10.508 0.727 (0)
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AsO4-3 6.137e-21 2.805e-14 -20.212 -13.552 6.660 (0)
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C(-4) 0.000e+00
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CH4 0.000e+00 0.000e+00 -144.837 -144.110 0.727 35.46
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C(4) 4.004e-03
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CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08
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MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01
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HCO3- 2.245e-04 1.299e-04 -3.649 -3.887 -0.238 43.93
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NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 1.80
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CO2 9.094e-05 4.848e-04 -4.041 -3.314 0.727 34.43
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CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60
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MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09
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NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 35.65
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CO3-2 4.178e-08 4.675e-09 -7.379 -8.330 -0.951 8.24
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(CO2)2 8.092e-10 4.313e-09 -9.092 -8.365 0.727 68.87
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Ca 4.644e-01
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Ca+2 4.618e-01 7.086e-01 -0.336 -0.150 0.186 -13.79
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CaHCO3+ 1.938e-03 1.174e-03 -2.713 -2.930 -0.218 10.08
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CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50
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CaCO3 1.044e-06 5.565e-06 -5.981 -5.255 0.727 -14.60
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CaOH+ 1.289e-08 7.083e-08 -7.890 -7.150 0.740 (0)
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CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0)
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Cl 6.642e+00
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Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
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H(0) 0.000e+00
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H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
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Mg 1.620e-01
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Mg+2 1.597e-01 5.249e-01 -0.797 -0.280 0.517 -17.22
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MgHCO3+ 1.601e-03 7.975e-04 -2.796 -3.098 -0.303 6.01
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MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84
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MgOH+ 1.834e-06 1.148e-06 -5.737 -5.940 -0.204 (0)
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MgCO3 4.392e-07 2.341e-06 -6.357 -5.631 0.727 -17.09
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Na 5.402e+00
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Na+ 5.399e+00 1.072e+01 0.732 1.030 0.298 1.52
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NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 40.52
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NaHCO3 1.469e-04 7.829e-04 -3.833 -3.106 0.727 1.80
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NaCO3- 1.698e-07 9.333e-07 -6.770 -6.030 0.740 35.65
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NaOH 1.226e-18 6.536e-18 -17.911 -17.185 0.727 (0)
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O(0) 9.590e-05
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O2 4.795e-05 2.556e-04 -4.319 -3.592 0.727 30.40
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S(-2) 0.000e+00
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HS- 0.000e+00 0.000e+00 -141.404 -141.739 -0.335 23.12
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H2S 0.000e+00 0.000e+00 -141.410 -140.683 0.727 37.16
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S-2 0.000e+00 0.000e+00 -147.759 -148.772 -1.013 (0)
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S(6) 4.725e-03
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NaSO4- 2.748e-03 1.589e-03 -2.561 -2.799 -0.238 40.52
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CaSO4 6.991e-04 3.727e-03 -3.155 -2.429 0.727 7.50
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MgSO4 6.827e-04 3.639e-03 -3.166 -2.439 0.727 5.84
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SO4-2 5.956e-04 2.958e-05 -3.225 -4.529 -1.304 24.57
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CaHSO4+ 5.807e-09 3.191e-08 -8.236 -7.496 0.740 (0)
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HSO4- 6.816e-10 3.746e-09 -9.166 -8.426 0.740 42.16
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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 -0.40 -4.68 -4.28 CaSO4
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Aragonite -0.14 -8.48 -8.34 CaCO3
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Calcite 0.00 -8.48 -8.48 CaCO3
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CH4(g) -141.31 -144.11 -2.80 CH4
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CO2(g) -1.85 -3.31 -1.47 CO2
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Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
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Gypsum -0.31 -4.89 -4.58 CaSO4:2H2O
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H2(g) -41.40 -44.50 -3.10 H2
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H2O(g) -1.61 -0.11 1.50 H2O
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H2S(g) -139.63 -147.62 -7.99 H2S
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Halite 0.08 1.65 1.57 NaCl
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O2(g) -0.70 -3.59 -2.89 O2
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Sulfur -104.22 -99.33 4.88 S
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**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
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For ideal gases, phi = 1.
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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 3.
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------------------------------------
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PRINT
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selected_output false
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EXCHANGE 1
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equilibrate with solution 1
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X 1.0
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SURFACE 1
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equilibrate solution 1
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SurfOH 0.07 600. 30.
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END
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-------------------------------------------------------
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Beginning of initial exchange-composition calculations.
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-------------------------------------------------------
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Exchange 1.
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X 1.000e+00 mol
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Equiv- Equivalent Log
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Species Moles alents Fraction Gamma
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NaX 9.011e-01 9.011e-01 9.011e-01 0.298
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CaX2 4.058e-02 8.117e-02 8.117e-02 0.186
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||
MgX2 8.856e-03 1.771e-02 1.771e-02 0.517
|
||
|
||
------------------------------------------------------
|
||
Beginning of initial surface-composition calculations.
|
||
------------------------------------------------------
|
||
|
||
Surface 1.
|
||
|
||
Diffuse Double Layer Surface-Complexation Model
|
||
|
||
Surf
|
||
5.159e-02 Surface charge, eq
|
||
2.765e-01 sigma, C/m<>
|
||
4.058e-02 psi, V
|
||
-1.579e+00 -F*psi/RT
|
||
2.061e-01 exp(-F*psi/RT)
|
||
6.000e+02 specific area, m<>/g
|
||
1.800e+04 m<> for 3.000e+01 g
|
||
|
||
|
||
Surf
|
||
7.000e-02 moles
|
||
Mole Log
|
||
Species Moles Fraction Molality Molality
|
||
|
||
SurfOH2+ 5.662e-02 0.809 5.662e-02 -1.247
|
||
SurfOH 1.081e-02 0.154 1.081e-02 -1.966
|
||
SurfOHAsO4-3 1.317e-03 0.019 1.317e-03 -2.880
|
||
SurfHAsO4- 1.030e-03 0.015 1.030e-03 -2.987
|
||
SurfH2AsO4 1.745e-04 0.002 1.745e-04 -3.758
|
||
SurfO- 4.732e-05 0.001 4.732e-05 -4.325
|
||
|
||
------------------
|
||
End of simulation.
|
||
------------------
|
||
|
||
------------------------------------
|
||
Reading input data for simulation 4.
|
||
------------------------------------
|
||
|
||
SOLUTION 0 20 x precipitation
|
||
pH 4.6
|
||
pe 4.0 O2(g) -0.7
|
||
temp 25.
|
||
units mmol/kgw
|
||
Ca .191625
|
||
Mg .035797
|
||
Na .122668
|
||
Cl .133704
|
||
C .01096
|
||
S .235153 charge
|
||
EQUILIBRIUM_PHASES 0
|
||
Dolomite 0.0 1.6
|
||
Calcite 0.0 0.1
|
||
CO2(g) -1.5 10.
|
||
SAVE solution 0
|
||
END
|
||
-------------------------------------------
|
||
Beginning of initial solution calculations.
|
||
-------------------------------------------
|
||
|
||
Initial solution 0. 20 x precipitation
|
||
|
||
-----------------------------Solution composition------------------------------
|
||
|
||
Elements Molality Moles
|
||
|
||
C 1.096e-05 1.096e-05
|
||
Ca 1.916e-04 1.916e-04
|
||
Cl 1.337e-04 1.337e-04
|
||
Mg 3.580e-05 3.580e-05
|
||
Na 1.227e-04 1.227e-04
|
||
S 2.351e-04 2.351e-04 Charge balance
|
||
|
||
----------------------------Description of solution----------------------------
|
||
|
||
pH = 4.600
|
||
pe = 16.022 Equilibrium with O2(g)
|
||
Specific Conductance (<28>S/cm, 25<32>C) = 83
|
||
Density (g/cm<63>) = 0.99708
|
||
Volume (L) = 1.00298
|
||
Activity of water = 1.000
|
||
Ionic strength (mol/kgw) = 1.037e-03
|
||
Mass of water (kg) = 1.000e+00
|
||
Total alkalinity (eq/kg) = -2.630e-05
|
||
Total CO2 (mol/kg) = 1.096e-05
|
||
Temperature (<28>C) = 25.00
|
||
Electrical balance (eq) = 7.536e-16
|
||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||
Iterations = 9
|
||
Total H = 1.110125e+02
|
||
Total O = 5.550769e+01
|
||
|
||
----------------------------Distribution of species----------------------------
|
||
|
||
Log Log Log mole V
|
||
Species Molality Activity Molality Activity Gamma cm<63>/mol
|
||
|
||
H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00
|
||
OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11
|
||
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
|
||
C(-4) 0.000e+00
|
||
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46
|
||
C(4) 1.096e-05
|
||
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
|
||
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.68
|
||
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67
|
||
MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48
|
||
NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 1.80
|
||
(CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87
|
||
CO3-2 4.106e-13 3.559e-13 -12.387 -12.449 -0.062 -5.27
|
||
CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
|
||
MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09
|
||
NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -1.03
|
||
Ca 1.916e-04
|
||
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14
|
||
CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50
|
||
CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0)
|
||
CaHCO3+ 4.061e-10 3.919e-10 -9.391 -9.407 -0.015 9.67
|
||
CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0)
|
||
CaCO3 9.631e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
|
||
Cl 1.337e-04
|
||
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
|
||
H(0) 0.000e+00
|
||
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
|
||
Mg 3.580e-05
|
||
Mg+2 3.442e-05 2.985e-05 -4.463 -4.525 -0.062 -21.82
|
||
MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84
|
||
MgHCO3+ 6.903e-11 6.657e-11 -10.161 -10.177 -0.016 5.48
|
||
MgOH+ 4.470e-12 4.314e-12 -11.350 -11.365 -0.015 (0)
|
||
MgCO3 1.013e-14 1.014e-14 -13.994 -13.994 0.000 -17.09
|
||
Na 1.227e-04
|
||
Na+ 1.225e-04 1.182e-04 -3.912 -3.927 -0.016 -1.48
|
||
NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 13.74
|
||
NaHCO3 1.267e-11 1.267e-11 -10.897 -10.897 0.000 1.80
|
||
NaCO3- 8.122e-16 7.833e-16 -15.090 -15.106 -0.016 -1.03
|
||
NaOH 4.762e-24 4.763e-24 -23.322 -23.322 0.000 (0)
|
||
O(0) 5.111e-04
|
||
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
|
||
S(-2) 0.000e+00
|
||
H2S 0.000e+00 0.000e+00 -137.289 -137.289 0.000 37.16
|
||
HS- 0.000e+00 0.000e+00 -139.615 -139.631 -0.016 20.60
|
||
S-2 0.000e+00 0.000e+00 -147.886 -147.949 -0.062 (0)
|
||
S(6) 2.351e-04
|
||
SO4-2 2.274e-04 1.970e-04 -3.643 -3.706 -0.062 14.51
|
||
CaSO4 5.643e-06 5.644e-06 -5.248 -5.248 0.000 7.50
|
||
MgSO4 1.378e-06 1.378e-06 -5.861 -5.861 0.000 5.84
|
||
HSO4- 4.988e-07 4.810e-07 -6.302 -6.318 -0.016 40.28
|
||
NaSO4- 1.209e-07 1.167e-07 -6.917 -6.933 -0.016 13.74
|
||
CaHSO4+ 9.664e-10 9.319e-10 -9.015 -9.031 -0.016 (0)
|
||
|
||
------------------------------Saturation indices-------------------------------
|
||
|
||
Phase SI** log IAP log K(298 K, 1 atm)
|
||
|
||
Anhydrite -3.22 -7.50 -4.28 CaSO4
|
||
Aragonite -7.91 -16.24 -8.34 CaCO3
|
||
Calcite -7.76 -16.24 -8.48 CaCO3
|
||
CH4(g) -142.75 -145.55 -2.80 CH4
|
||
CO2(g) -3.50 -4.97 -1.47 CO2
|
||
Dolomite -16.13 -33.22 -17.09 CaMg(CO3)2
|
||
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
|
||
H2(g) -41.29 -44.39 -3.10 H2
|
||
H2O(g) -1.50 -0.00 1.50 H2O
|
||
H2S(g) -136.24 -144.23 -7.99 H2S
|
||
Halite -9.39 -7.82 1.57 NaCl
|
||
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
|
||
Sulfur -100.93 -96.05 4.88 S
|
||
|
||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||
For ideal gases, phi = 1.
|
||
|
||
-----------------------------------------
|
||
Beginning of batch-reaction calculations.
|
||
-----------------------------------------
|
||
|
||
Reaction step 1.
|
||
|
||
Using solution 0. 20 x precipitation
|
||
Using pure phase assemblage 0.
|
||
|
||
-------------------------------Phase assemblage--------------------------------
|
||
|
||
Moles in assemblage
|
||
Phase SI log IAP log K(T, P) Initial Final Delta
|
||
|
||
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.065e-03
|
||
Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.411e-04
|
||
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.350e-03
|
||
|
||
-----------------------------Solution composition------------------------------
|
||
|
||
Elements Molality Moles
|
||
|
||
C 7.117e-03 7.117e-03
|
||
Ca 1.883e-03 1.883e-03
|
||
Cl 1.337e-04 1.337e-04
|
||
Mg 1.386e-03 1.386e-03
|
||
Na 1.227e-04 1.227e-04
|
||
S 2.351e-04 2.351e-04
|
||
|
||
----------------------------Description of solution----------------------------
|
||
|
||
pH = 7.047 Charge balance
|
||
pe = 13.575 Adjusted to redox equilibrium
|
||
Specific Conductance (<28>S/cm, 25<32>C) = 575
|
||
Density (g/cm<63>) = 0.99747
|
||
Volume (L) = 1.00305
|
||
Activity of water = 1.000
|
||
Ionic strength (mol/kgw) = 9.638e-03
|
||
Mass of water (kg) = 9.999e-01
|
||
Total alkalinity (eq/kg) = 6.056e-03
|
||
Total CO2 (mol/kg) = 7.117e-03
|
||
Temperature (<28>C) = 25.00
|
||
Electrical balance (eq) = 2.056e-15
|
||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||
Iterations = 9
|
||
Total H = 1.110125e+02
|
||
Total O = 5.552494e+01
|
||
|
||
----------------------------Distribution of species----------------------------
|
||
|
||
Log Log Log mole V
|
||
Species Molality Activity Molality Activity Gamma cm<63>/mol
|
||
|
||
OH- 1.251e-07 1.128e-07 -6.903 -6.948 -0.045 -4.04
|
||
H+ 9.812e-08 8.974e-08 -7.008 -7.047 -0.039 0.00
|
||
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
|
||
C(-4) 0.000e+00
|
||
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
|
||
C(4) 7.117e-03
|
||
HCO3- 5.881e-03 5.331e-03 -2.231 -2.273 -0.043 24.77
|
||
CO2 1.073e-03 1.076e-03 -2.969 -2.968 0.001 34.43
|
||
CaHCO3+ 8.907e-05 8.087e-05 -4.050 -4.092 -0.042 9.72
|
||
MgHCO3+ 6.084e-05 5.494e-05 -4.216 -4.260 -0.044 5.53
|
||
CaCO3 5.553e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
|
||
CO3-2 4.127e-06 2.786e-06 -5.384 -5.555 -0.171 -5.02
|
||
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09
|
||
NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80
|
||
(CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87
|
||
NaCO3- 6.353e-09 5.739e-09 -8.197 -8.241 -0.044 -0.93
|
||
Ca 1.883e-03
|
||
Ca+2 1.762e-03 1.189e-03 -2.754 -2.925 -0.171 -17.93
|
||
CaHCO3+ 8.907e-05 8.087e-05 -4.050 -4.092 -0.042 9.72
|
||
CaSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 7.50
|
||
CaCO3 5.553e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
|
||
CaOH+ 2.433e-09 2.198e-09 -8.614 -8.658 -0.044 (0)
|
||
CaHSO4+ 1.702e-11 1.538e-11 -10.769 -10.813 -0.044 (0)
|
||
Cl 1.337e-04
|
||
Cl- 1.337e-04 1.206e-04 -3.874 -3.918 -0.045 18.14
|
||
H(0) 0.000e+00
|
||
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
|
||
Mg 1.386e-03
|
||
Mg+2 1.297e-03 8.807e-04 -2.887 -3.055 -0.168 -21.62
|
||
MgHCO3+ 6.084e-05 5.494e-05 -4.216 -4.260 -0.044 5.53
|
||
MgSO4 2.540e-05 2.546e-05 -4.595 -4.594 0.001 5.84
|
||
MgCO3 2.336e-06 2.341e-06 -5.631 -5.631 0.001 -17.09
|
||
MgOH+ 3.919e-08 3.563e-08 -7.407 -7.448 -0.041 (0)
|
||
Na 1.227e-04
|
||
Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38
|
||
NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80
|
||
NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31
|
||
NaCO3- 6.353e-09 5.739e-09 -8.197 -8.241 -0.044 -0.93
|
||
NaOH 1.245e-21 1.247e-21 -20.905 -20.904 0.001 (0)
|
||
O(0) 5.111e-04
|
||
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
|
||
S(-2) 0.000e+00
|
||
HS- 0.000e+00 0.000e+00 -142.238 -142.283 -0.045 20.67
|
||
H2S 0.000e+00 0.000e+00 -142.389 -142.388 0.001 37.16
|
||
S-2 0.000e+00 0.000e+00 -147.981 -148.154 -0.172 (0)
|
||
S(6) 2.351e-04
|
||
SO4-2 1.836e-04 1.233e-04 -3.736 -3.909 -0.173 14.76
|
||
CaSO4 2.601e-05 2.607e-05 -4.585 -4.584 0.001 7.50
|
||
MgSO4 2.540e-05 2.546e-05 -4.595 -4.594 0.001 5.84
|
||
NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31
|
||
HSO4- 1.191e-09 1.076e-09 -8.924 -8.968 -0.044 40.34
|
||
CaHSO4+ 1.702e-11 1.538e-11 -10.769 -10.813 -0.044 (0)
|
||
|
||
------------------------------Saturation indices-------------------------------
|
||
|
||
Phase SI** log IAP log K(298 K, 1 atm)
|
||
|
||
Anhydrite -2.56 -6.83 -4.28 CaSO4
|
||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||
CH4(g) -140.75 -143.56 -2.80 CH4
|
||
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
|
||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||
Gypsum -2.25 -6.83 -4.58 CaSO4:2H2O
|
||
H2(g) -41.29 -44.39 -3.10 H2
|
||
H2O(g) -1.50 -0.00 1.50 H2O
|
||
H2S(g) -141.34 -149.33 -7.99 H2S
|
||
Halite -9.44 -7.87 1.57 NaCl
|
||
O2(g) -0.70 -3.59 -2.89 O2
|
||
Sulfur -106.03 -101.14 4.88 S
|
||
|
||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||
For ideal gases, phi = 1.
|
||
|
||
------------------
|
||
End of simulation.
|
||
------------------
|
||
|
||
------------------------------------
|
||
Reading input data for simulation 5.
|
||
------------------------------------
|
||
|
||
PRINT
|
||
selected_output true
|
||
status false
|
||
ADVECTION
|
||
cells 1
|
||
shifts 200
|
||
print_frequency 200
|
||
USER_GRAPH 1 Example 14
|
||
-headings PV As(ppb) Ca(M) Mg(M) Na(M) pH
|
||
-chart_title "Chemical Evolution of the Central Oklahoma Aquifer"
|
||
-axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH"
|
||
-axis_scale x_axis 0 200
|
||
-axis_scale y_axis 1e-6 100 auto auto Log
|
||
10 GRAPH_X STEP_NO
|
||
20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na")
|
||
30 GRAPH_SY -LA("H+")
|
||
END
|
||
------------------------------------
|
||
Beginning of advection calculations.
|
||
------------------------------------
|
||
|
||
Beginning of advection time step 1, cumulative pore volumes 1.000000.
|
||
Beginning of advection time step 2, cumulative pore volumes 2.000000.
|
||
Beginning of advection time step 3, cumulative pore volumes 3.000000.
|
||
Beginning of advection time step 4, cumulative pore volumes 4.000000.
|
||
Beginning of advection time step 5, cumulative pore volumes 5.000000.
|
||
Beginning of advection time step 6, cumulative pore volumes 6.000000.
|
||
Beginning of advection time step 7, cumulative pore volumes 7.000000.
|
||
Beginning of advection time step 8, cumulative pore volumes 8.000000.
|
||
Beginning of advection time step 9, cumulative pore volumes 9.000000.
|
||
Beginning of advection time step 10, cumulative pore volumes 10.000000.
|
||
Beginning of advection time step 11, cumulative pore volumes 11.000000.
|
||
Beginning of advection time step 12, cumulative pore volumes 12.000000.
|
||
Beginning of advection time step 13, cumulative pore volumes 13.000000.
|
||
Beginning of advection time step 14, cumulative pore volumes 14.000000.
|
||
Beginning of advection time step 15, cumulative pore volumes 15.000000.
|
||
Beginning of advection time step 16, cumulative pore volumes 16.000000.
|
||
Beginning of advection time step 17, cumulative pore volumes 17.000000.
|
||
Beginning of advection time step 18, cumulative pore volumes 18.000000.
|
||
Beginning of advection time step 19, cumulative pore volumes 19.000000.
|
||
Beginning of advection time step 20, cumulative pore volumes 20.000000.
|
||
Beginning of advection time step 21, cumulative pore volumes 21.000000.
|
||
Beginning of advection time step 22, cumulative pore volumes 22.000000.
|
||
Beginning of advection time step 23, cumulative pore volumes 23.000000.
|
||
Beginning of advection time step 24, cumulative pore volumes 24.000000.
|
||
Beginning of advection time step 25, cumulative pore volumes 25.000000.
|
||
Beginning of advection time step 26, cumulative pore volumes 26.000000.
|
||
Beginning of advection time step 27, cumulative pore volumes 27.000000.
|
||
Beginning of advection time step 28, cumulative pore volumes 28.000000.
|
||
Beginning of advection time step 29, cumulative pore volumes 29.000000.
|
||
Beginning of advection time step 30, cumulative pore volumes 30.000000.
|
||
Beginning of advection time step 31, cumulative pore volumes 31.000000.
|
||
Beginning of advection time step 32, cumulative pore volumes 32.000000.
|
||
Beginning of advection time step 33, cumulative pore volumes 33.000000.
|
||
Beginning of advection time step 34, cumulative pore volumes 34.000000.
|
||
Beginning of advection time step 35, cumulative pore volumes 35.000000.
|
||
Beginning of advection time step 36, cumulative pore volumes 36.000000.
|
||
Beginning of advection time step 37, cumulative pore volumes 37.000000.
|
||
Beginning of advection time step 38, cumulative pore volumes 38.000000.
|
||
Beginning of advection time step 39, cumulative pore volumes 39.000000.
|
||
Beginning of advection time step 40, cumulative pore volumes 40.000000.
|
||
Beginning of advection time step 41, cumulative pore volumes 41.000000.
|
||
Beginning of advection time step 42, cumulative pore volumes 42.000000.
|
||
Beginning of advection time step 43, cumulative pore volumes 43.000000.
|
||
Beginning of advection time step 44, cumulative pore volumes 44.000000.
|
||
Beginning of advection time step 45, cumulative pore volumes 45.000000.
|
||
Beginning of advection time step 46, cumulative pore volumes 46.000000.
|
||
Beginning of advection time step 47, cumulative pore volumes 47.000000.
|
||
Beginning of advection time step 48, cumulative pore volumes 48.000000.
|
||
Beginning of advection time step 49, cumulative pore volumes 49.000000.
|
||
Beginning of advection time step 50, cumulative pore volumes 50.000000.
|
||
Beginning of advection time step 51, cumulative pore volumes 51.000000.
|
||
Beginning of advection time step 52, cumulative pore volumes 52.000000.
|
||
Beginning of advection time step 53, cumulative pore volumes 53.000000.
|
||
Beginning of advection time step 54, cumulative pore volumes 54.000000.
|
||
Beginning of advection time step 55, cumulative pore volumes 55.000000.
|
||
Beginning of advection time step 56, cumulative pore volumes 56.000000.
|
||
Beginning of advection time step 57, cumulative pore volumes 57.000000.
|
||
Beginning of advection time step 58, cumulative pore volumes 58.000000.
|
||
Beginning of advection time step 59, cumulative pore volumes 59.000000.
|
||
Beginning of advection time step 60, cumulative pore volumes 60.000000.
|
||
Beginning of advection time step 61, cumulative pore volumes 61.000000.
|
||
Beginning of advection time step 62, cumulative pore volumes 62.000000.
|
||
Beginning of advection time step 63, cumulative pore volumes 63.000000.
|
||
Beginning of advection time step 64, cumulative pore volumes 64.000000.
|
||
Beginning of advection time step 65, cumulative pore volumes 65.000000.
|
||
Beginning of advection time step 66, cumulative pore volumes 66.000000.
|
||
Beginning of advection time step 67, cumulative pore volumes 67.000000.
|
||
Beginning of advection time step 68, cumulative pore volumes 68.000000.
|
||
Beginning of advection time step 69, cumulative pore volumes 69.000000.
|
||
Beginning of advection time step 70, cumulative pore volumes 70.000000.
|
||
Beginning of advection time step 71, cumulative pore volumes 71.000000.
|
||
Beginning of advection time step 72, cumulative pore volumes 72.000000.
|
||
Beginning of advection time step 73, cumulative pore volumes 73.000000.
|
||
Beginning of advection time step 74, cumulative pore volumes 74.000000.
|
||
Beginning of advection time step 75, cumulative pore volumes 75.000000.
|
||
Beginning of advection time step 76, cumulative pore volumes 76.000000.
|
||
Beginning of advection time step 77, cumulative pore volumes 77.000000.
|
||
Beginning of advection time step 78, cumulative pore volumes 78.000000.
|
||
Beginning of advection time step 79, cumulative pore volumes 79.000000.
|
||
Beginning of advection time step 80, cumulative pore volumes 80.000000.
|
||
Beginning of advection time step 81, cumulative pore volumes 81.000000.
|
||
Beginning of advection time step 82, cumulative pore volumes 82.000000.
|
||
Beginning of advection time step 83, cumulative pore volumes 83.000000.
|
||
Beginning of advection time step 84, cumulative pore volumes 84.000000.
|
||
Beginning of advection time step 85, cumulative pore volumes 85.000000.
|
||
Beginning of advection time step 86, cumulative pore volumes 86.000000.
|
||
Beginning of advection time step 87, cumulative pore volumes 87.000000.
|
||
Beginning of advection time step 88, cumulative pore volumes 88.000000.
|
||
Beginning of advection time step 89, cumulative pore volumes 89.000000.
|
||
Beginning of advection time step 90, cumulative pore volumes 90.000000.
|
||
Beginning of advection time step 91, cumulative pore volumes 91.000000.
|
||
Beginning of advection time step 92, cumulative pore volumes 92.000000.
|
||
Beginning of advection time step 93, cumulative pore volumes 93.000000.
|
||
Beginning of advection time step 94, cumulative pore volumes 94.000000.
|
||
Beginning of advection time step 95, cumulative pore volumes 95.000000.
|
||
Beginning of advection time step 96, cumulative pore volumes 96.000000.
|
||
Beginning of advection time step 97, cumulative pore volumes 97.000000.
|
||
Beginning of advection time step 98, cumulative pore volumes 98.000000.
|
||
Beginning of advection time step 99, cumulative pore volumes 99.000000.
|
||
Beginning of advection time step 100, cumulative pore volumes 100.000000.
|
||
Beginning of advection time step 101, cumulative pore volumes 101.000000.
|
||
Beginning of advection time step 102, cumulative pore volumes 102.000000.
|
||
Beginning of advection time step 103, cumulative pore volumes 103.000000.
|
||
Beginning of advection time step 104, cumulative pore volumes 104.000000.
|
||
Beginning of advection time step 105, cumulative pore volumes 105.000000.
|
||
Beginning of advection time step 106, cumulative pore volumes 106.000000.
|
||
Beginning of advection time step 107, cumulative pore volumes 107.000000.
|
||
Beginning of advection time step 108, cumulative pore volumes 108.000000.
|
||
Beginning of advection time step 109, cumulative pore volumes 109.000000.
|
||
Beginning of advection time step 110, cumulative pore volumes 110.000000.
|
||
Beginning of advection time step 111, cumulative pore volumes 111.000000.
|
||
Beginning of advection time step 112, cumulative pore volumes 112.000000.
|
||
Beginning of advection time step 113, cumulative pore volumes 113.000000.
|
||
Beginning of advection time step 114, cumulative pore volumes 114.000000.
|
||
Beginning of advection time step 115, cumulative pore volumes 115.000000.
|
||
Beginning of advection time step 116, cumulative pore volumes 116.000000.
|
||
Beginning of advection time step 117, cumulative pore volumes 117.000000.
|
||
Beginning of advection time step 118, cumulative pore volumes 118.000000.
|
||
Beginning of advection time step 119, cumulative pore volumes 119.000000.
|
||
Beginning of advection time step 120, cumulative pore volumes 120.000000.
|
||
Beginning of advection time step 121, cumulative pore volumes 121.000000.
|
||
Beginning of advection time step 122, cumulative pore volumes 122.000000.
|
||
Beginning of advection time step 123, cumulative pore volumes 123.000000.
|
||
Beginning of advection time step 124, cumulative pore volumes 124.000000.
|
||
Beginning of advection time step 125, cumulative pore volumes 125.000000.
|
||
Beginning of advection time step 126, cumulative pore volumes 126.000000.
|
||
Beginning of advection time step 127, cumulative pore volumes 127.000000.
|
||
Beginning of advection time step 128, cumulative pore volumes 128.000000.
|
||
Beginning of advection time step 129, cumulative pore volumes 129.000000.
|
||
Beginning of advection time step 130, cumulative pore volumes 130.000000.
|
||
Beginning of advection time step 131, cumulative pore volumes 131.000000.
|
||
Beginning of advection time step 132, cumulative pore volumes 132.000000.
|
||
Beginning of advection time step 133, cumulative pore volumes 133.000000.
|
||
Beginning of advection time step 134, cumulative pore volumes 134.000000.
|
||
Beginning of advection time step 135, cumulative pore volumes 135.000000.
|
||
Beginning of advection time step 136, cumulative pore volumes 136.000000.
|
||
Beginning of advection time step 137, cumulative pore volumes 137.000000.
|
||
Beginning of advection time step 138, cumulative pore volumes 138.000000.
|
||
Beginning of advection time step 139, cumulative pore volumes 139.000000.
|
||
Beginning of advection time step 140, cumulative pore volumes 140.000000.
|
||
Beginning of advection time step 141, cumulative pore volumes 141.000000.
|
||
Beginning of advection time step 142, cumulative pore volumes 142.000000.
|
||
Beginning of advection time step 143, cumulative pore volumes 143.000000.
|
||
Beginning of advection time step 144, cumulative pore volumes 144.000000.
|
||
Beginning of advection time step 145, cumulative pore volumes 145.000000.
|
||
Beginning of advection time step 146, cumulative pore volumes 146.000000.
|
||
Beginning of advection time step 147, cumulative pore volumes 147.000000.
|
||
Beginning of advection time step 148, cumulative pore volumes 148.000000.
|
||
Beginning of advection time step 149, cumulative pore volumes 149.000000.
|
||
Beginning of advection time step 150, cumulative pore volumes 150.000000.
|
||
Beginning of advection time step 151, cumulative pore volumes 151.000000.
|
||
Beginning of advection time step 152, cumulative pore volumes 152.000000.
|
||
Beginning of advection time step 153, cumulative pore volumes 153.000000.
|
||
Beginning of advection time step 154, cumulative pore volumes 154.000000.
|
||
Beginning of advection time step 155, cumulative pore volumes 155.000000.
|
||
Beginning of advection time step 156, cumulative pore volumes 156.000000.
|
||
Beginning of advection time step 157, cumulative pore volumes 157.000000.
|
||
Beginning of advection time step 158, cumulative pore volumes 158.000000.
|
||
Beginning of advection time step 159, cumulative pore volumes 159.000000.
|
||
Beginning of advection time step 160, cumulative pore volumes 160.000000.
|
||
Beginning of advection time step 161, cumulative pore volumes 161.000000.
|
||
Beginning of advection time step 162, cumulative pore volumes 162.000000.
|
||
Beginning of advection time step 163, cumulative pore volumes 163.000000.
|
||
Beginning of advection time step 164, cumulative pore volumes 164.000000.
|
||
Beginning of advection time step 165, cumulative pore volumes 165.000000.
|
||
Beginning of advection time step 166, cumulative pore volumes 166.000000.
|
||
Beginning of advection time step 167, cumulative pore volumes 167.000000.
|
||
Beginning of advection time step 168, cumulative pore volumes 168.000000.
|
||
Beginning of advection time step 169, cumulative pore volumes 169.000000.
|
||
Beginning of advection time step 170, cumulative pore volumes 170.000000.
|
||
Beginning of advection time step 171, cumulative pore volumes 171.000000.
|
||
Beginning of advection time step 172, cumulative pore volumes 172.000000.
|
||
Beginning of advection time step 173, cumulative pore volumes 173.000000.
|
||
Beginning of advection time step 174, cumulative pore volumes 174.000000.
|
||
Beginning of advection time step 175, cumulative pore volumes 175.000000.
|
||
Beginning of advection time step 176, cumulative pore volumes 176.000000.
|
||
Beginning of advection time step 177, cumulative pore volumes 177.000000.
|
||
Beginning of advection time step 178, cumulative pore volumes 178.000000.
|
||
Beginning of advection time step 179, cumulative pore volumes 179.000000.
|
||
Beginning of advection time step 180, cumulative pore volumes 180.000000.
|
||
Beginning of advection time step 181, cumulative pore volumes 181.000000.
|
||
Beginning of advection time step 182, cumulative pore volumes 182.000000.
|
||
Beginning of advection time step 183, cumulative pore volumes 183.000000.
|
||
Beginning of advection time step 184, cumulative pore volumes 184.000000.
|
||
Beginning of advection time step 185, cumulative pore volumes 185.000000.
|
||
Beginning of advection time step 186, cumulative pore volumes 186.000000.
|
||
Beginning of advection time step 187, cumulative pore volumes 187.000000.
|
||
Beginning of advection time step 188, cumulative pore volumes 188.000000.
|
||
Beginning of advection time step 189, cumulative pore volumes 189.000000.
|
||
Beginning of advection time step 190, cumulative pore volumes 190.000000.
|
||
Beginning of advection time step 191, cumulative pore volumes 191.000000.
|
||
Beginning of advection time step 192, cumulative pore volumes 192.000000.
|
||
Beginning of advection time step 193, cumulative pore volumes 193.000000.
|
||
Beginning of advection time step 194, cumulative pore volumes 194.000000.
|
||
Beginning of advection time step 195, cumulative pore volumes 195.000000.
|
||
Beginning of advection time step 196, cumulative pore volumes 196.000000.
|
||
Beginning of advection time step 197, cumulative pore volumes 197.000000.
|
||
Beginning of advection time step 198, cumulative pore volumes 198.000000.
|
||
Beginning of advection time step 199, cumulative pore volumes 199.000000.
|
||
Beginning of advection time step 200, cumulative pore volumes 200.000000.
|
||
|
||
Cell 1.
|
||
|
||
Using solution 1. Solution after simulation 4.
|
||
Using exchange 1. Exchange assemblage after simulation 5.
|
||
Using surface 1.
|
||
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
|
||
|
||
-------------------------------Phase assemblage--------------------------------
|
||
|
||
Moles in assemblage
|
||
Phase SI log IAP log K(T, P) Initial Final Delta
|
||
|
||
Calcite -0.00 -8.48 -8.48 0.000e+00 0 0.000e+00
|
||
Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 3.623e-07
|
||
|
||
------------------------------Surface composition------------------------------
|
||
|
||
Diffuse Double Layer Surface-Complexation Model
|
||
|
||
Surf
|
||
2.268e-03 Surface charge, eq
|
||
1.216e-02 sigma, C/m<>
|
||
4.728e-02 psi, V
|
||
-1.840e+00 -F*psi/RT
|
||
1.587e-01 exp(-F*psi/RT)
|
||
6.000e+02 specific area, m<>/g
|
||
1.800e+04 m<> for 3.000e+01 g
|
||
|
||
|
||
Surf
|
||
7.000e-02 moles
|
||
Mole Log
|
||
Species Moles Fraction Molality Molality
|
||
|
||
SurfOH 4.963e-02 0.709 4.963e-02 -1.304
|
||
SurfOH2+ 1.380e-02 0.197 1.380e-02 -1.860
|
||
SurfO- 4.090e-03 0.058 4.090e-03 -2.388
|
||
SurfOHAsO4-3 2.478e-03 0.035 2.478e-03 -2.606
|
||
SurfHAsO4- 4.289e-06 0.000 4.289e-06 -5.368
|
||
SurfH2AsO4 3.858e-08 0.000 3.858e-08 -7.414
|
||
|
||
-----------------------------Exchange composition------------------------------
|
||
|
||
X 1.000e+00 mol
|
||
|
||
Equiv- Equivalent Log
|
||
Species Moles alents Fraction Gamma
|
||
|
||
CaX2 3.393e-01 6.785e-01 6.785e-01 -0.171
|
||
MgX2 1.603e-01 3.205e-01 3.205e-01 -0.168
|
||
NaX 9.588e-04 9.588e-04 9.588e-04 -0.043
|
||
|
||
-----------------------------Solution composition------------------------------
|
||
|
||
Elements Molality Moles
|
||
|
||
As 3.594e-10 3.593e-10
|
||
C 7.117e-03 7.116e-03
|
||
Ca 1.869e-03 1.869e-03
|
||
Cl 1.337e-04 1.337e-04
|
||
Mg 1.399e-03 1.399e-03
|
||
Na 1.227e-04 1.227e-04
|
||
S 2.351e-04 2.351e-04
|
||
|
||
----------------------------Description of solution----------------------------
|
||
|
||
pH = 7.047 Charge balance
|
||
pe = 13.575 Adjusted to redox equilibrium
|
||
Specific Conductance (<28>S/cm, 25<32>C) = 575
|
||
Density (g/cm<63>) = 0.99747
|
||
Volume (L) = 1.00305
|
||
Activity of water = 1.000
|
||
Ionic strength (mol/kgw) = 9.636e-03
|
||
Mass of water (kg) = 9.999e-01
|
||
Total alkalinity (eq/kg) = 6.054e-03
|
||
Total CO2 (mol/kg) = 7.117e-03
|
||
Temperature (<28>C) = 25.00
|
||
Electrical balance (eq) = 6.817e-09
|
||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||
Iterations = 13
|
||
Total H = 1.110125e+02
|
||
Total O = 5.552494e+01
|
||
|
||
----------------------------Distribution of species----------------------------
|
||
|
||
Log Log Log mole V
|
||
Species Molality Activity Molality Activity Gamma cm<63>/mol
|
||
|
||
OH- 1.250e-07 1.127e-07 -6.903 -6.948 -0.045 -4.04
|
||
H+ 9.821e-08 8.981e-08 -7.008 -7.047 -0.039 0.00
|
||
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
|
||
As 3.594e-10
|
||
HAsO4-2 2.240e-10 1.492e-10 -9.650 -9.826 -0.176 (0)
|
||
H2AsO4- 1.353e-10 1.222e-10 -9.869 -9.913 -0.044 (0)
|
||
AsO4-3 1.311e-14 5.254e-15 -13.882 -14.279 -0.397 (0)
|
||
H3AsO4 1.904e-15 1.908e-15 -14.720 -14.719 0.001 (0)
|
||
C(-4) 0.000e+00
|
||
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
|
||
C(4) 7.117e-03
|
||
HCO3- 5.880e-03 5.330e-03 -2.231 -2.273 -0.043 24.77
|
||
CO2 1.074e-03 1.077e-03 -2.969 -2.968 0.001 34.43
|
||
CaHCO3+ 8.840e-05 8.026e-05 -4.054 -4.096 -0.042 9.72
|
||
MgHCO3+ 6.141e-05 5.545e-05 -4.212 -4.256 -0.044 5.53
|
||
CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60
|
||
CO3-2 4.122e-06 2.783e-06 -5.385 -5.555 -0.171 -5.02
|
||
MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09
|
||
NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80
|
||
(CO2)2 2.123e-08 2.127e-08 -7.673 -7.672 0.001 68.87
|
||
NaCO3- 6.347e-09 5.734e-09 -8.197 -8.242 -0.044 -0.93
|
||
Ca 1.869e-03
|
||
Ca+2 1.749e-03 1.180e-03 -2.757 -2.928 -0.171 -17.93
|
||
CaHCO3+ 8.840e-05 8.026e-05 -4.054 -4.096 -0.042 9.72
|
||
CaSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 7.50
|
||
CaCO3 5.506e-06 5.518e-06 -5.259 -5.258 0.001 -14.60
|
||
CaOH+ 2.413e-09 2.180e-09 -8.617 -8.661 -0.044 (0)
|
||
CaHSO4+ 1.691e-11 1.527e-11 -10.772 -10.816 -0.044 (0)
|
||
Cl 1.337e-04
|
||
Cl- 1.337e-04 1.206e-04 -3.874 -3.918 -0.045 18.14
|
||
H(0) 0.000e+00
|
||
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
|
||
Mg 1.399e-03
|
||
Mg+2 1.310e-03 8.891e-04 -2.883 -3.051 -0.168 -21.62
|
||
MgHCO3+ 6.141e-05 5.545e-05 -4.212 -4.256 -0.044 5.53
|
||
MgSO4 2.564e-05 2.569e-05 -4.591 -4.590 0.001 5.84
|
||
MgCO3 2.356e-06 2.361e-06 -5.628 -5.627 0.001 -17.09
|
||
MgOH+ 3.953e-08 3.593e-08 -7.403 -7.444 -0.041 (0)
|
||
Na 1.227e-04
|
||
Na+ 1.223e-04 1.106e-04 -3.913 -3.956 -0.043 -1.38
|
||
NaHCO3 3.309e-07 3.316e-07 -6.480 -6.479 0.001 1.80
|
||
NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31
|
||
NaCO3- 6.347e-09 5.734e-09 -8.197 -8.242 -0.044 -0.93
|
||
NaOH 1.244e-21 1.247e-21 -20.905 -20.904 0.001 (0)
|
||
O(0) 5.111e-04
|
||
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
|
||
S(-2) 0.000e+00
|
||
HS- 0.000e+00 0.000e+00 -142.238 -142.283 -0.045 20.67
|
||
H2S 0.000e+00 0.000e+00 -142.389 -142.388 0.001 37.16
|
||
S-2 0.000e+00 0.000e+00 -147.982 -148.154 -0.172 (0)
|
||
S(6) 2.351e-04
|
||
SO4-2 1.835e-04 1.233e-04 -3.736 -3.909 -0.173 14.76
|
||
CaSO4 2.582e-05 2.587e-05 -4.588 -4.587 0.001 7.50
|
||
MgSO4 2.564e-05 2.569e-05 -4.591 -4.590 0.001 5.84
|
||
NaSO4- 7.541e-08 6.836e-08 -7.123 -7.165 -0.043 14.31
|
||
HSO4- 1.192e-09 1.076e-09 -8.924 -8.968 -0.044 40.34
|
||
CaHSO4+ 1.691e-11 1.527e-11 -10.772 -10.816 -0.044 (0)
|
||
|
||
------------------------------Saturation indices-------------------------------
|
||
|
||
Phase SI** log IAP log K(298 K, 1 atm)
|
||
|
||
Anhydrite -2.56 -6.84 -4.28 CaSO4
|
||
Aragonite -0.15 -8.48 -8.34 CaCO3
|
||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||
CH4(g) -140.75 -143.55 -2.80 CH4
|
||
CO2(g) -1.50 -2.97 -1.47 CO2
|
||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||
Gypsum -2.25 -6.84 -4.58 CaSO4:2H2O
|
||
H2(g) -41.29 -44.39 -3.10 H2
|
||
H2O(g) -1.50 -0.00 1.50 H2O
|
||
H2S(g) -141.34 -149.33 -7.99 H2S
|
||
Halite -9.44 -7.87 1.57 NaCl
|
||
O2(g) -0.70 -3.59 -2.89 O2
|
||
Sulfur -106.03 -101.14 4.88 S
|
||
|
||
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
|
||
For ideal gases, phi = 1.
|
||
|
||
------------------
|
||
End of simulation.
|
||
------------------
|
||
|
||
------------------------------------
|
||
Reading input data for simulation 6.
|
||
------------------------------------
|
||
|
||
-------------------------------
|
||
End of Run after 0.106 Seconds.
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