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iphreeqc/ex5.out
David L Parkhurst 436985c42a 2012-05-17, latest code, databases. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6570 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-05-18 17:03:03 +00:00

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Input file: ../examples/ex5
Output file: ex5.out
Database file: ../database/phreeqc.dat
------------------
Reading data base.
------------------
SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
------------------------------------
Reading input data for simulation 1.
------------------------------------
TITLE Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
SOLUTION 1 PURE WATER
pH 7.0
temp 25.0
EQUILIBRIUM_PHASES 1
Pyrite 0.0
Goethite 0.0
Calcite 0.0
CO2(g) -3.5
Gypsum 0.0 0.0
REACTION 1
O2 1.0
NaCl 0.5
0.0 0.001 0.005 0.01 0.03 0.05
SELECTED_OUTPUT
file ex5.sel
totals Cl
si Gypsum
equilibrium_phases pyrite goethite calcite CO2(g) gypsum
USER_GRAPH Example 5
-headings Pyrite Goethite Calcite CO2(g) Gypsum SI_Gypsum
-chart_title "Pyrite Oxidation"
-axis_titles "O2 ADDED, IN MILLIMOLES" "MILLIMOLES DISSOLVED" "SATURATION INDEX"
10 x = RXN * 1e3
20 PLOT_XY x, 1e3 * (10 - EQUI("Pyrite")), symbol = Plus
30 PLOT_XY x, 1e3 * (10 - EQUI("Goethite")), symbol = Plus
40 PLOT_XY x, 1e3 * (10 - EQUI("Calcite")), symbol = Plus
50 PLOT_XY x, 1e3 * (10 - EQUI("CO2(g)")), symbol = Plus
60 PLOT_XY x, 1e3 * (-EQUI("Gypsum")), symbol = Plus, color = Magenta
70 PLOT_XY x, SI("Gypsum"), y-axis = 2, line_width = 2, symbol = Circle, symbol_size = 8, color = Magenta
END
-----
TITLE
-----
Example 5.--Add oxygen, equilibrate with pyrite, calcite, and goethite.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. PURE WATER
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99704
Activity of water = 1.000
Ionic strength = 1.002e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.208e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
0.000e+00 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
Relative
Element moles
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 -4.902e-04
Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.964e-04
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.044e-08
Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00
Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -3.134e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.867e-04 9.867e-04
Ca 4.964e-04 4.964e-04
Fe 2.090e-08 2.090e-08
S 6.269e-08 6.269e-08
----------------------------Description of solution----------------------------
pH = 8.274 Charge balance
pe = -4.936 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 97
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.472e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 9.928e-04
Total CO2 (mol/kg) = 9.866e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.184e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 13
Total H = 1.110124e+02
Total O = 5.550869e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.966e-06 1.883e-06 -5.706 -5.725 -0.019 -4.07
H+ 5.541e-09 5.321e-09 -8.256 -8.274 -0.018 0.00
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 5.365e-08
CH4 5.365e-08 5.367e-08 -7.270 -7.270 0.000 32.22
C(4) 9.866e-04
HCO3- 9.555e-04 9.161e-04 -3.020 -3.038 -0.018 24.60
CO2 1.096e-05 1.096e-05 -4.960 -4.960 0.000 30.26
CO3-2 9.558e-06 8.074e-06 -5.020 -5.093 -0.073 -3.96
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 5.002e-06 4.795e-06 -5.301 -5.319 -0.018 9.68
FeCO3 2.639e-09 2.640e-09 -8.579 -8.578 0.000 (0)
FeHCO3+ 1.303e-09 1.249e-09 -8.885 -8.904 -0.019 (0)
Ca 4.964e-04
Ca+2 4.858e-04 4.103e-04 -3.314 -3.387 -0.073 -18.21
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 5.002e-06 4.795e-06 -5.301 -5.319 -0.018 9.68
CaOH+ 1.336e-08 1.280e-08 -7.874 -7.893 -0.019 (0)
CaSO4 3.492e-09 3.493e-09 -8.457 -8.457 0.000 7.50
CaHSO4+ 1.275e-16 1.222e-16 -15.894 -15.913 -0.019 (0)
Fe(2) 2.090e-08
Fe+2 1.612e-08 1.363e-08 -7.793 -7.866 -0.073 -22.14
FeCO3 2.639e-09 2.640e-09 -8.579 -8.578 0.000 (0)
FeHCO3+ 1.303e-09 1.249e-09 -8.885 -8.904 -0.019 (0)
FeOH+ 8.454e-10 8.100e-10 -9.073 -9.092 -0.019 (0)
FeSO4 1.160e-13 1.160e-13 -12.936 -12.935 0.000 (0)
Fe(HS)2 6.248e-17 6.250e-17 -16.204 -16.204 0.000 (0)
FeHSO4+ 4.236e-21 4.058e-21 -20.373 -20.392 -0.019 (0)
Fe(HS)3- 1.612e-23 1.544e-23 -22.793 -22.811 -0.019 (0)
Fe(3) 3.365e-14
Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 4.927e-15 4.720e-15 -14.307 -14.326 -0.019 (0)
Fe(OH)2+ 1.187e-15 1.138e-15 -14.925 -14.944 -0.019 (0)
FeOH+2 2.170e-20 1.828e-20 -19.664 -19.738 -0.074 (0)
Fe+3 2.169e-26 1.507e-26 -25.664 -25.822 -0.158 (0)
FeSO4+ 8.255e-30 7.909e-30 -29.083 -29.102 -0.019 (0)
Fe(SO4)2- 8.646e-36 8.283e-36 -35.063 -35.082 -0.019 (0)
FeHSO4+2 1.338e-37 1.127e-37 -36.874 -36.948 -0.074 (0)
Fe2(OH)2+4 1.786e-38 8.995e-39 -37.748 -38.046 -0.298 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -50.204 -50.670 -0.466 (0)
H(0) 2.991e-10
H2 1.495e-10 1.496e-10 -9.825 -9.825 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.730 -72.730 0.000 30.40
S(-2) 2.474e-09
HS- 2.368e-09 2.268e-09 -8.626 -8.644 -0.019 20.61
H2S 1.055e-10 1.055e-10 -9.977 -9.977 0.000 37.16
S-2 6.100e-14 5.149e-14 -13.215 -13.288 -0.074 (0)
Fe(HS)2 6.248e-17 6.250e-17 -16.204 -16.204 0.000 (0)
Fe(HS)3- 1.612e-23 1.544e-23 -22.793 -22.811 -0.019 (0)
S(6) 6.022e-08
SO4-2 5.672e-08 4.787e-08 -7.246 -7.320 -0.074 14.91
CaSO4 3.492e-09 3.493e-09 -8.457 -8.457 0.000 7.50
FeSO4 1.160e-13 1.160e-13 -12.936 -12.935 0.000 (0)
HSO4- 2.585e-14 2.477e-14 -13.588 -13.606 -0.019 35.17
CaHSO4+ 1.275e-16 1.222e-16 -15.894 -15.913 -0.019 (0)
FeHSO4+ 4.236e-21 4.058e-21 -20.373 -20.392 -0.019 (0)
FeSO4+ 8.255e-30 7.909e-30 -29.083 -29.102 -0.019 (0)
Fe(SO4)2- 8.646e-36 8.283e-36 -35.063 -35.082 -0.019 (0)
FeHSO4+2 1.338e-37 1.127e-37 -36.874 -36.948 -0.074 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -6.49 -10.71 -4.22 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -4.43 -7.27 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -4.32 -8.24 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O
H2(g) -6.72 -9.83 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -8.93 -16.92 -7.99 H2S
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -3.59 -8.24 -4.65 FeS
Melanterite -12.98 -15.19 -2.21 FeSO4:7H2O
O2(g) -69.84 -72.73 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.07 -12.96 -10.89 FeCO3
Sulfur -8.18 -3.30 4.88 S
Reaction step 2.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
1.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
Relative
Element moles
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 1.393e-04
Calcite -0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.299e-04
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04
Gypsum -2.01 -6.59 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.906e-04 7.906e-04
Ca 9.299e-04 9.299e-04
Cl 5.000e-04 5.000e-04
Fe 1.015e-08 1.015e-08
Na 5.000e-04 5.000e-04
S 5.333e-04 5.333e-04
----------------------------Description of solution----------------------------
pH = 8.166 Charge balance
pe = -4.280 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 257
Density (g/cm3) = 0.99719
Activity of water = 1.000
Ionic strength = 3.617e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.932e-04
Total CO2 (mol/kg) = 7.906e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110122e+02
Total O = 5.551019e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.568e-06 1.468e-06 -5.805 -5.833 -0.029 -4.05
H+ 7.250e-09 6.828e-09 -8.140 -8.166 -0.026 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 2.201e-12
CH4 2.201e-12 2.203e-12 -11.657 -11.657 0.000 32.22
C(4) 7.906e-04
HCO3- 7.609e-04 7.138e-04 -3.119 -3.146 -0.028 24.62
CO2 1.095e-05 1.096e-05 -4.961 -4.960 0.000 30.26
CaHCO3+ 6.559e-06 6.154e-06 -5.183 -5.211 -0.028 9.70
CO3-2 6.328e-06 4.903e-06 -5.199 -5.310 -0.111 -3.88
CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
NaHCO3 3.334e-07 3.336e-07 -6.477 -6.477 0.000 29.13
NaCO3- 4.555e-08 4.267e-08 -7.342 -7.370 -0.028 -2.83
FeCO3 7.462e-10 7.468e-10 -9.127 -9.127 0.000 (0)
FeHCO3+ 4.839e-10 4.533e-10 -9.315 -9.344 -0.028 (0)
Ca 9.299e-04
Ca+2 8.726e-04 6.757e-04 -3.059 -3.170 -0.111 -18.14
CaSO4 4.521e-05 4.525e-05 -4.345 -4.344 0.000 7.50
CaHCO3+ 6.559e-06 6.154e-06 -5.183 -5.211 -0.028 9.70
CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 1.753e-08 1.642e-08 -7.756 -7.785 -0.028 (0)
CaHSO4+ 2.168e-12 2.031e-12 -11.664 -11.692 -0.028 (0)
Cl 5.000e-04
Cl- 5.000e-04 4.681e-04 -3.301 -3.330 -0.029 18.09
FeCl+ 4.380e-12 4.103e-12 -11.358 -11.387 -0.028 (0)
FeCl+2 5.846e-28 4.501e-28 -27.233 -27.347 -0.114 (0)
FeCl2+ 1.005e-30 9.412e-31 -29.998 -30.026 -0.028 (0)
FeCl3 4.402e-35 4.406e-35 -34.356 -34.356 0.000 (0)
Fe(2) 1.015e-08
Fe+2 8.175e-09 6.350e-09 -8.088 -8.197 -0.110 -22.06
FeCO3 7.462e-10 7.468e-10 -9.127 -9.127 0.000 (0)
FeHCO3+ 4.839e-10 4.533e-10 -9.315 -9.344 -0.028 (0)
FeSO4 4.249e-10 4.253e-10 -9.372 -9.371 0.000 (0)
FeOH+ 3.139e-10 2.941e-10 -9.503 -9.532 -0.028 (0)
FeCl+ 4.380e-12 4.103e-12 -11.358 -11.387 -0.028 (0)
FeHSO4+ 2.038e-17 1.909e-17 -16.691 -16.719 -0.028 (0)
Fe(HS)2 4.999e-18 5.003e-18 -17.301 -17.301 0.000 (0)
Fe(HS)3- 5.468e-25 5.122e-25 -24.262 -24.291 -0.028 (0)
Fe(3) 3.300e-14
Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 3.927e-15 3.678e-15 -14.406 -14.434 -0.028 (0)
Fe(OH)2+ 1.558e-15 1.460e-15 -14.807 -14.836 -0.028 (0)
FeOH+2 3.910e-20 3.011e-20 -19.408 -19.521 -0.114 (0)
FeSO4+ 1.404e-25 1.315e-25 -24.853 -24.881 -0.028 (0)
Fe+3 5.462e-26 3.184e-26 -25.263 -25.497 -0.234 (0)
Fe(SO4)2- 1.157e-27 1.083e-27 -26.937 -26.965 -0.028 (0)
FeCl+2 5.846e-28 4.501e-28 -27.233 -27.347 -0.114 (0)
FeCl2+ 1.005e-30 9.412e-31 -29.998 -30.026 -0.028 (0)
FeHSO4+2 3.122e-33 2.404e-33 -32.506 -32.619 -0.114 (0)
FeCl3 4.402e-35 4.406e-35 -34.356 -34.356 0.000 (0)
Fe2(OH)2+4 6.940e-38 2.440e-38 -37.159 -37.613 -0.454 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -49.419 -50.128 -0.709 (0)
H(0) 2.393e-11
H2 1.196e-11 1.197e-11 -10.922 -10.922 0.000 28.61
Na 5.000e-04
Na+ 4.987e-04 4.674e-04 -3.302 -3.330 -0.028 -1.17
NaSO4- 9.418e-07 8.822e-07 -6.026 -6.054 -0.028 16.71
NaHCO3 3.334e-07 3.336e-07 -6.477 -6.477 0.000 29.13
NaCO3- 4.555e-08 4.267e-08 -7.342 -7.370 -0.028 -2.83
NaOH 6.854e-20 6.859e-20 -19.164 -19.164 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.537 -70.537 0.000 30.40
S(-2) 1.061e-09
HS- 1.004e-09 9.402e-10 -8.998 -9.027 -0.029 20.63
H2S 5.609e-11 5.613e-11 -10.251 -10.251 0.000 37.16
S-2 2.151e-14 1.663e-14 -13.667 -13.779 -0.112 (0)
Fe(HS)2 4.999e-18 5.003e-18 -17.301 -17.301 0.000 (0)
Fe(HS)3- 5.468e-25 5.122e-25 -24.262 -24.291 -0.028 (0)
S(6) 5.333e-04
SO4-2 4.872e-04 3.766e-04 -3.312 -3.424 -0.112 14.99
CaSO4 4.521e-05 4.525e-05 -4.345 -4.344 0.000 7.50
NaSO4- 9.418e-07 8.822e-07 -6.026 -6.054 -0.028 16.71
FeSO4 4.249e-10 4.253e-10 -9.372 -9.371 0.000 (0)
HSO4- 2.669e-10 2.500e-10 -9.574 -9.602 -0.028 35.19
CaHSO4+ 2.168e-12 2.031e-12 -11.664 -11.692 -0.028 (0)
FeHSO4+ 2.038e-17 1.909e-17 -16.691 -16.719 -0.028 (0)
FeSO4+ 1.404e-25 1.315e-25 -24.853 -24.881 -0.028 (0)
Fe(SO4)2- 1.157e-27 1.083e-27 -26.937 -26.965 -0.028 (0)
FeHSO4+2 3.122e-33 2.404e-33 -32.506 -32.619 -0.114 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -2.37 -6.59 -4.22 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -8.81 -11.66 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.14 -9.06 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -2.01 -6.59 -4.58 CaSO4:2H2O
H2(g) -7.82 -10.92 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.20 -17.19 -7.99 H2S
Halite -8.24 -6.66 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.41 -9.06 -4.65 FeS
Melanterite -9.41 -11.62 -2.21 FeSO4:7H2O
O2(g) -67.64 -70.54 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.62 -13.51 -10.89 FeCO3
Sulfur -7.36 -2.48 4.88 S
Reaction step 3.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
5.000e-03 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
Relative
Element moles
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.000e+01 2.394e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.939e-03
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
Gypsum -1.05 -5.63 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.448e-04 5.448e-04
Ca 2.939e-03 2.939e-03
Cl 2.500e-03 2.500e-03
Fe 2.185e-08 2.185e-08
Na 2.500e-03 2.500e-03
S 2.667e-03 2.667e-03
----------------------------Description of solution----------------------------
pH = 7.975 Charge balance
pe = -3.961 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 863
Density (g/cm3) = 0.99755
Activity of water = 1.000
Ionic strength = 1.226e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.437e-04
Total CO2 (mol/kg) = 5.448e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 29
Total H = 1.110111e+02
Total O = 5.551758e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.063e-06 9.469e-07 -5.974 -6.024 -0.050 -3.99
H+ 1.167e-08 1.058e-08 -7.933 -7.975 -0.043 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 2.066e-13
CH4 2.066e-13 2.072e-13 -12.685 -12.684 0.001 32.22
C(4) 5.448e-04
HCO3- 5.134e-04 4.605e-04 -3.290 -3.337 -0.047 24.69
CO2 1.093e-05 1.096e-05 -4.961 -4.960 0.001 30.26
CaHCO3+ 1.063e-05 9.537e-06 -4.973 -5.021 -0.047 9.75
CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
CO3-2 3.152e-06 2.041e-06 -5.501 -5.690 -0.189 -3.69
NaHCO3 1.019e-06 1.022e-06 -5.992 -5.990 0.001 29.13
NaCO3- 9.442e-08 8.435e-08 -7.025 -7.074 -0.049 -2.74
FeHCO3+ 5.852e-10 5.228e-10 -9.233 -9.282 -0.049 (0)
FeCO3 5.542e-10 5.558e-10 -9.256 -9.255 0.001 (0)
Ca 2.939e-03
Ca+2 2.509e-03 1.623e-03 -2.601 -2.790 -0.189 -17.99
CaSO4 4.138e-04 4.150e-04 -3.383 -3.382 0.001 7.50
CaHCO3+ 1.063e-05 9.537e-06 -4.973 -5.021 -0.047 9.75
CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.849e-08 2.545e-08 -7.545 -7.594 -0.049 (0)
CaHSO4+ 3.231e-11 2.887e-11 -10.491 -10.540 -0.049 (0)
Cl 2.500e-03
Cl- 2.500e-03 2.229e-03 -2.602 -2.652 -0.050 18.14
FeCl+ 3.909e-11 3.493e-11 -10.408 -10.457 -0.049 (0)
FeCl+2 1.253e-26 7.979e-27 -25.902 -26.098 -0.196 (0)
FeCl2+ 8.891e-29 7.943e-29 -28.051 -28.100 -0.049 (0)
FeCl3 1.765e-32 1.770e-32 -31.753 -31.752 0.001 (0)
Fe(2) 2.185e-08
Fe+2 1.740e-08 1.135e-08 -7.760 -7.945 -0.185 -21.87
FeSO4 2.894e-09 2.903e-09 -8.538 -8.537 0.001 (0)
FeHCO3+ 5.852e-10 5.228e-10 -9.233 -9.282 -0.049 (0)
FeCO3 5.542e-10 5.558e-10 -9.256 -9.255 0.001 (0)
FeOH+ 3.797e-10 3.392e-10 -9.421 -9.470 -0.049 (0)
FeCl+ 3.909e-11 3.493e-11 -10.408 -10.457 -0.049 (0)
FeHSO4+ 2.260e-16 2.019e-16 -15.646 -15.695 -0.049 (0)
Fe(HS)2 2.763e-18 2.770e-18 -17.559 -17.557 0.001 (0)
Fe(HS)3- 1.767e-25 1.579e-25 -24.753 -24.802 -0.049 (0)
Fe(3) 3.265e-14
Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 (0)
Fe(OH)4- 2.656e-15 2.373e-15 -14.576 -14.625 -0.049 (0)
Fe(OH)2+ 2.532e-15 2.262e-15 -14.596 -14.645 -0.049 (0)
FeOH+2 1.135e-19 7.232e-20 -18.945 -19.141 -0.196 (0)
FeSO4+ 2.092e-24 1.869e-24 -23.679 -23.728 -0.049 (0)
Fe+3 2.863e-25 1.186e-25 -24.543 -24.926 -0.383 (0)
Fe(SO4)2- 6.580e-26 5.879e-26 -25.182 -25.231 -0.049 (0)
FeCl+2 1.253e-26 7.979e-27 -25.902 -26.098 -0.196 (0)
FeCl2+ 8.891e-29 7.943e-29 -28.051 -28.100 -0.049 (0)
FeHSO4+2 8.314e-32 5.296e-32 -31.080 -31.276 -0.196 (0)
FeCl3 1.765e-32 1.770e-32 -31.753 -31.752 0.001 (0)
Fe2(OH)2+4 8.548e-37 1.408e-37 -36.068 -36.851 -0.783 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.953 -49.177 -1.224 (0)
H(0) 1.322e-11
H2 6.612e-12 6.630e-12 -11.180 -11.178 0.001 28.61
Na 2.500e-03
Na+ 2.481e-03 2.220e-03 -2.605 -2.654 -0.048 -1.13
NaSO4- 1.790e-05 1.599e-05 -4.747 -4.796 -0.049 16.78
NaHCO3 1.019e-06 1.022e-06 -5.992 -5.990 0.001 29.13
NaCO3- 9.442e-08 8.435e-08 -7.025 -7.074 -0.049 -2.74
NaOH 2.096e-19 2.102e-19 -18.679 -18.677 0.001 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.024 -70.023 0.001 30.40
S(-2) 6.355e-10
HS- 5.872e-10 5.233e-10 -9.231 -9.281 -0.050 20.68
H2S 4.828e-11 4.842e-11 -10.316 -10.315 0.001 37.16
S-2 9.273e-15 5.972e-15 -14.033 -14.224 -0.191 (0)
Fe(HS)2 2.763e-18 2.770e-18 -17.559 -17.557 0.001 (0)
Fe(HS)3- 1.767e-25 1.579e-25 -24.753 -24.802 -0.049 (0)
S(6) 2.667e-03
SO4-2 2.235e-03 1.438e-03 -2.651 -2.842 -0.192 15.19
CaSO4 4.138e-04 4.150e-04 -3.383 -3.382 0.001 7.50
NaSO4- 1.790e-05 1.599e-05 -4.747 -4.796 -0.049 16.78
FeSO4 2.894e-09 2.903e-09 -8.538 -8.537 0.001 (0)
HSO4- 1.656e-09 1.479e-09 -8.781 -8.830 -0.049 35.24
CaHSO4+ 3.231e-11 2.887e-11 -10.491 -10.540 -0.049 (0)
FeHSO4+ 2.260e-16 2.019e-16 -15.646 -15.695 -0.049 (0)
FeSO4+ 2.092e-24 1.869e-24 -23.679 -23.728 -0.049 (0)
Fe(SO4)2- 6.580e-26 5.879e-26 -25.182 -25.231 -0.049 (0)
FeHSO4+2 8.314e-32 5.296e-32 -31.080 -31.276 -0.196 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.41 -5.63 -4.22 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -9.84 -12.68 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.34 -9.25 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -1.05 -5.63 -4.58 CaSO4:2H2O
H2(g) -8.08 -11.18 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.26 -17.26 -7.99 H2S
Halite -6.89 -5.31 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.60 -9.25 -4.65 FeS
Melanterite -8.58 -10.79 -2.21 FeSO4:7H2O
O2(g) -67.13 -70.02 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.75 -13.64 -10.89 FeCO3
Sulfur -7.17 -2.29 4.88 S
Reaction step 4.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
1.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
Relative
Element moles
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.001e+01 5.104e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.560e-03
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03
Gypsum -0.64 -5.22 -4.58 0.000e+00 0 0.000e+00
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.558e-04 4.558e-04
Ca 5.560e-03 5.560e-03
Cl 5.000e-03 5.000e-03
Fe 3.545e-08 3.545e-08
Na 5.000e-03 5.000e-03
S 5.333e-03 5.333e-03
----------------------------Description of solution----------------------------
pH = 7.877 Charge balance
pe = -3.807 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1545
Density (g/cm3) = 0.99801
Activity of water = 1.000
Ionic strength = 2.255e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.537e-04
Total CO2 (mol/kg) = 4.558e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.203e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110098e+02
Total O = 5.552736e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 8.767e-07 7.543e-07 -6.057 -6.122 -0.065 -3.93
H+ 1.501e-08 1.328e-08 -7.824 -7.877 -0.053 0.00
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.07
C(-4) 7.414e-14
CH4 7.414e-14 7.452e-14 -13.130 -13.128 0.002 32.22
C(4) 4.558e-04
HCO3- 4.217e-04 3.669e-04 -3.375 -3.435 -0.060 24.74
CaHCO3+ 1.376e-05 1.197e-05 -4.861 -4.922 -0.060 9.78
CO2 1.090e-05 1.096e-05 -4.962 -4.960 0.002 30.26
CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60
CO3-2 2.261e-06 1.295e-06 -5.646 -5.888 -0.242 -3.54
NaHCO3 1.562e-06 1.570e-06 -5.806 -5.804 0.002 29.13
NaCO3- 1.194e-07 1.032e-07 -6.923 -6.986 -0.063 -2.65
FeHCO3+ 6.679e-10 5.776e-10 -9.175 -9.238 -0.063 (0)
FeCO3 4.866e-10 4.892e-10 -9.313 -9.311 0.002 (0)
Ca 5.560e-03
Ca+2 4.465e-03 2.557e-03 -2.350 -2.592 -0.242 -17.89
CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50
CaHCO3+ 1.376e-05 1.197e-05 -4.861 -4.922 -0.060 9.78
CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60
CaOH+ 3.694e-08 3.194e-08 -7.433 -7.496 -0.063 (0)
CaHSO4+ 1.092e-10 9.446e-11 -9.962 -10.025 -0.063 (0)
Cl 5.000e-03
Cl- 5.000e-03 4.305e-03 -2.301 -2.366 -0.065 18.17
FeCl+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0)
FeCl+2 5.453e-26 3.049e-26 -25.263 -25.516 -0.253 (0)
FeCl2+ 6.780e-28 5.863e-28 -27.169 -27.232 -0.063 (0)
FeCl3 2.511e-31 2.524e-31 -30.600 -30.598 0.002 (0)
Fe(2) 3.545e-08
Fe+2 2.713e-08 1.574e-08 -7.567 -7.803 -0.236 -21.72
FeSO4 6.626e-09 6.660e-09 -8.179 -8.177 0.002 (0)
FeHCO3+ 6.679e-10 5.776e-10 -9.175 -9.238 -0.063 (0)
FeCO3 4.866e-10 4.892e-10 -9.313 -9.311 0.002 (0)
FeOH+ 4.333e-10 3.747e-10 -9.363 -9.426 -0.063 (0)
FeCl+ 1.082e-10 9.356e-11 -9.966 -10.029 -0.063 (0)
FeHSO4+ 6.725e-16 5.815e-16 -15.172 -15.235 -0.063 (0)
Fe(HS)2 2.134e-18 2.145e-18 -17.671 -17.669 0.002 (0)
Fe(HS)3- 1.056e-25 9.134e-26 -24.976 -25.039 -0.063 (0)
Fe(3) 3.286e-14
Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0)
Fe(OH)2+ 3.284e-15 2.840e-15 -14.484 -14.547 -0.063 (0)
Fe(OH)4- 2.186e-15 1.890e-15 -14.660 -14.724 -0.063 (0)
FeOH+2 2.038e-19 1.139e-19 -18.691 -18.943 -0.253 (0)
FeSO4+ 7.074e-24 6.117e-24 -23.150 -23.213 -0.063 (0)
Fe+3 7.038e-25 2.345e-25 -24.153 -24.630 -0.477 (0)
Fe(SO4)2- 3.682e-25 3.184e-25 -24.434 -24.497 -0.063 (0)
FeCl+2 5.453e-26 3.049e-26 -25.263 -25.516 -0.253 (0)
FeCl2+ 6.780e-28 5.863e-28 -27.169 -27.232 -0.063 (0)
FeHSO4+2 3.891e-31 2.176e-31 -30.410 -30.662 -0.253 (0)
FeCl3 2.511e-31 2.524e-31 -30.600 -30.598 0.002 (0)
Fe2(OH)2+4 3.577e-36 3.494e-37 -35.446 -36.457 -1.010 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.105 -48.683 -1.578 (0)
H(0) 1.022e-11
H2 5.108e-12 5.134e-12 -11.292 -11.290 0.002 28.61
Na 5.000e-03
Na+ 4.939e-03 4.280e-03 -2.306 -2.369 -0.062 -1.10
NaSO4- 5.901e-05 5.103e-05 -4.229 -4.292 -0.063 16.86
NaHCO3 1.562e-06 1.570e-06 -5.806 -5.804 0.002 29.13
NaCO3- 1.194e-07 1.032e-07 -6.923 -6.986 -0.063 -2.65
NaOH 3.211e-19 3.228e-19 -18.493 -18.491 0.002 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.804 -69.801 0.002 30.40
S(-2) 4.997e-10
HS- 4.545e-10 3.910e-10 -9.342 -9.408 -0.065 20.71
H2S 4.517e-11 4.541e-11 -10.345 -10.343 0.002 37.16
S-2 6.261e-15 3.556e-15 -14.203 -14.449 -0.246 (0)
Fe(HS)2 2.134e-18 2.145e-18 -17.671 -17.669 0.002 (0)
Fe(HS)3- 1.056e-25 9.134e-26 -24.976 -25.039 -0.063 (0)
S(6) 5.333e-03
SO4-2 4.198e-03 2.379e-03 -2.377 -2.624 -0.247 15.34
CaSO4 1.076e-03 1.082e-03 -2.968 -2.966 0.002 7.50
NaSO4- 5.901e-05 5.103e-05 -4.229 -4.292 -0.063 16.86
FeSO4 6.626e-09 6.660e-09 -8.179 -8.177 0.002 (0)
HSO4- 3.553e-09 3.072e-09 -8.449 -8.513 -0.063 35.28
CaHSO4+ 1.092e-10 9.446e-11 -9.962 -10.025 -0.063 (0)
FeHSO4+ 6.725e-16 5.815e-16 -15.172 -15.235 -0.063 (0)
FeSO4+ 7.074e-24 6.117e-24 -23.150 -23.213 -0.063 (0)
Fe(SO4)2- 3.682e-25 3.184e-25 -24.434 -24.497 -0.063 (0)
FeHSO4+2 3.891e-31 2.176e-31 -30.410 -30.662 -0.253 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.00 -5.22 -4.22 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.28 -13.13 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.42 -9.33 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -8.19 -11.29 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.29 -17.28 -7.99 H2S
Halite -6.32 -4.73 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.69 -9.33 -4.65 FeS
Melanterite -8.22 -10.43 -2.21 FeSO4:7H2O
O2(g) -66.91 -69.80 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.80 -13.69 -10.89 FeCO3
Sulfur -7.09 -2.20 4.88 S
Reaction step 5.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
3.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
Relative
Element moles
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.002e+01 1.582e-02
Calcite -0.00 -8.48 -8.48 1.000e+01 9.984e+00 -1.618e-02
Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 8.000e-03
Gypsum -0.01 -4.59 -4.58 0.000e+00 0 0.000e+00
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.992e+00 -8.000e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.553e-04 3.553e-04
Ca 1.618e-02 1.618e-02
Cl 1.500e-02 1.500e-02
Fe 8.320e-08 8.320e-08
Na 1.500e-02 1.500e-02
S 1.600e-02 1.600e-02
----------------------------Description of solution----------------------------
pH = 7.721 Charge balance
pe = -3.568 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 3926
Density (g/cm3) = 0.99984
Activity of water = 0.999
Ionic strength = 6.087e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 3.522e-04
Total CO2 (mol/kg) = 3.553e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32
Total H = 1.110044e+02
Total O = 5.556710e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.602e-07 5.268e-07 -6.180 -6.278 -0.098 -3.78
H+ 2.247e-08 1.900e-08 -7.648 -7.721 -0.073 0.00
H2O 5.551e+01 9.990e-01 1.744 -0.000 0.000 18.07
C(-4) 1.591e-14
CH4 1.591e-14 1.613e-14 -13.798 -13.792 0.006 32.22
C(4) 3.553e-04
HCO3- 3.135e-04 2.562e-04 -3.504 -3.591 -0.088 24.92
CaHCO3+ 2.095e-05 1.713e-05 -4.679 -4.766 -0.088 9.87
CO2 1.081e-05 1.096e-05 -4.966 -4.960 0.006 30.26
CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60
NaHCO3 3.004e-06 3.046e-06 -5.522 -5.516 0.006 29.13
CO3-2 1.416e-06 6.323e-07 -5.849 -6.199 -0.350 -3.16
NaCO3- 1.728e-07 1.400e-07 -6.762 -6.854 -0.092 -2.37
FeHCO3+ 8.432e-10 6.828e-10 -9.074 -9.166 -0.092 (0)
FeCO3 3.986e-10 4.042e-10 -9.399 -9.393 0.006 (0)
Ca 1.618e-02
Ca+2 1.168e-02 5.239e-03 -1.933 -2.281 -0.348 -17.67
CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50
CaHCO3+ 2.095e-05 1.713e-05 -4.679 -4.766 -0.088 9.87
CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60
CaOH+ 5.644e-08 4.570e-08 -7.248 -7.340 -0.092 (0)
CaHSO4+ 6.997e-10 5.666e-10 -9.155 -9.247 -0.092 (0)
Cl 1.500e-02
Cl- 1.500e-02 1.200e-02 -1.824 -1.921 -0.097 18.26
FeCl+ 5.449e-10 4.412e-10 -9.264 -9.355 -0.092 (0)
FeCl+2 5.793e-25 2.491e-25 -24.237 -24.604 -0.366 (0)
FeCl2+ 1.648e-26 1.335e-26 -25.783 -25.875 -0.092 (0)
FeCl3 1.579e-29 1.601e-29 -28.802 -28.796 0.006 (0)
Fe(2) 8.320e-08
Fe+2 5.812e-08 2.665e-08 -7.236 -7.574 -0.339 -21.37
FeSO4 2.275e-08 2.307e-08 -7.643 -7.637 0.006 (0)
FeHCO3+ 8.432e-10 6.828e-10 -9.074 -9.166 -0.092 (0)
FeOH+ 5.470e-10 4.430e-10 -9.262 -9.354 -0.092 (0)
FeCl+ 5.449e-10 4.412e-10 -9.264 -9.355 -0.092 (0)
FeCO3 3.986e-10 4.042e-10 -9.399 -9.393 0.006 (0)
FeHSO4+ 3.559e-15 2.882e-15 -14.449 -14.540 -0.092 (0)
Fe(HS)2 1.442e-18 1.463e-18 -17.841 -17.835 0.006 (0)
Fe(HS)3- 4.882e-26 3.953e-26 -25.311 -25.403 -0.092 (0)
Fe(3) 3.378e-14
Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0)
Fe(OH)2+ 5.017e-15 4.063e-15 -14.300 -14.391 -0.092 (0)
Fe(OH)4- 1.629e-15 1.319e-15 -14.788 -14.880 -0.092 (0)
FeOH+2 5.428e-19 2.334e-19 -18.265 -18.632 -0.366 (0)
FeSO4+ 4.534e-23 3.672e-23 -22.344 -22.435 -0.092 (0)
Fe(SO4)2- 4.830e-24 3.911e-24 -23.316 -23.408 -0.092 (0)
Fe+3 3.106e-24 6.877e-25 -23.508 -24.163 -0.655 (0)
FeCl+2 5.793e-25 2.491e-25 -24.237 -24.604 -0.366 (0)
FeCl2+ 1.648e-26 1.335e-26 -25.783 -25.875 -0.092 (0)
FeCl3 1.579e-29 1.601e-29 -28.802 -28.796 0.006 (0)
FeHSO4+2 4.345e-30 1.869e-30 -29.362 -29.728 -0.366 (0)
Fe2(OH)2+4 4.287e-35 1.466e-36 -34.368 -35.834 -1.466 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.614 -47.905 -2.290 (0)
H(0) 6.905e-12
H2 3.452e-12 3.501e-12 -11.462 -11.456 0.006 28.61
Na 1.500e-02
Na+ 1.464e-02 1.189e-02 -1.834 -1.925 -0.090 -1.03
NaSO4- 3.582e-04 2.901e-04 -3.446 -3.537 -0.092 17.08
NaHCO3 3.004e-06 3.046e-06 -5.522 -5.516 0.006 29.13
NaCO3- 1.728e-07 1.400e-07 -6.762 -6.854 -0.092 -2.37
NaOH 6.175e-19 6.263e-19 -18.209 -18.203 0.006 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.475 -69.469 0.006 30.40
S(-2) 3.517e-10
HS- 3.110e-10 2.482e-10 -9.507 -9.605 -0.098 20.80
H2S 4.066e-11 4.124e-11 -10.391 -10.385 0.006 37.16
S-2 3.598e-15 1.577e-15 -14.444 -14.802 -0.358 (0)
Fe(HS)2 1.442e-18 1.463e-18 -17.841 -17.835 0.006 (0)
Fe(HS)3- 4.882e-26 3.953e-26 -25.311 -25.403 -0.092 (0)
S(6) 1.600e-02
SO4-2 1.117e-02 4.869e-03 -1.952 -2.313 -0.361 15.72
CaSO4 4.473e-03 4.536e-03 -2.349 -2.343 0.006 7.50
NaSO4- 3.582e-04 2.901e-04 -3.446 -3.537 -0.092 17.08
FeSO4 2.275e-08 2.307e-08 -7.643 -7.637 0.006 (0)
HSO4- 1.111e-08 8.997e-09 -7.954 -8.046 -0.092 35.37
CaHSO4+ 6.997e-10 5.666e-10 -9.155 -9.247 -0.092 (0)
FeHSO4+ 3.559e-15 2.882e-15 -14.449 -14.540 -0.092 (0)
FeSO4+ 4.534e-23 3.672e-23 -22.344 -22.435 -0.092 (0)
Fe(SO4)2- 4.830e-24 3.911e-24 -23.316 -23.408 -0.092 (0)
FeHSO4+2 4.345e-30 1.869e-30 -29.362 -29.728 -0.366 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.37 -4.59 -4.22 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -10.95 -13.79 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.54 -9.46 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -0.01 -4.59 -4.58 CaSO4:2H2O
H2(g) -8.35 -11.46 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.33 -17.33 -7.99 H2S
Halite -5.43 -3.85 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.81 -9.46 -4.65 FeS
Melanterite -7.68 -9.89 -2.21 FeSO4:7H2O
O2(g) -66.58 -69.47 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.88 -13.77 -10.89 FeCO3
Sulfur -6.96 -2.08 4.88 S
Reaction step 6.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1.
5.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
NaCl 0.50000
O2 1.00000
Relative
Element moles
Cl 0.50000
Na 0.50000
O 2.00000
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -3.50 -4.96 -1.46 1.000e+01 1.003e+01 2.649e-02
Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02
Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02
Gypsum -0.00 -4.58 -4.58 0.000e+00 9.548e-03 9.548e-03
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.580e-04 3.579e-04
Ca 1.730e-02 1.730e-02
Cl 2.501e-02 2.500e-02
Fe 8.880e-08 8.876e-08
Na 2.501e-02 2.500e-02
S 1.713e-02 1.712e-02
----------------------------Description of solution----------------------------
pH = 7.715 Charge balance
pe = -3.561 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 5117
Density (g/cm3) = 1.00040
Activity of water = 0.999
Ionic strength = 7.439e-02
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 3.551e-04
Total CO2 (mol/kg) = 3.580e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.893e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.109609e+02
Total O = 5.554982e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.631e-07 5.196e-07 -6.178 -6.284 -0.106 -3.74
H+ 2.300e-08 1.926e-08 -7.638 -7.715 -0.077 0.00
H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000 18.07
C(-4) 1.532e-14
CH4 1.532e-14 1.559e-14 -13.815 -13.807 0.007 32.22
C(4) 3.580e-04
HCO3- 3.136e-04 2.527e-04 -3.504 -3.597 -0.094 24.97
CaHCO3+ 2.154e-05 1.736e-05 -4.667 -4.761 -0.094 9.90
CO2 1.077e-05 1.096e-05 -4.968 -4.960 0.007 30.26
CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60
NaHCO3 4.852e-06 4.936e-06 -5.314 -5.307 0.007 29.13
CO3-2 1.459e-06 6.154e-07 -5.836 -6.211 -0.375 -3.06
NaCO3- 2.804e-07 2.238e-07 -6.552 -6.650 -0.098 -2.27
FeHCO3+ 8.636e-10 6.893e-10 -9.064 -9.162 -0.098 (0)
FeCO3 3.958e-10 4.026e-10 -9.403 -9.395 0.007 (0)
Ca 1.730e-02
Ca+2 1.268e-02 5.383e-03 -1.897 -2.269 -0.372 -17.62
CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50
CaHCO3+ 2.154e-05 1.736e-05 -4.667 -4.761 -0.094 9.90
CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007 -14.60
CaOH+ 5.803e-08 4.632e-08 -7.236 -7.334 -0.098 (0)
CaHSO4+ 7.424e-10 5.925e-10 -9.129 -9.227 -0.098 (0)
Cl 2.501e-02
Cl- 2.501e-02 1.965e-02 -1.602 -1.707 -0.105 18.28
FeCl+ 9.268e-10 7.397e-10 -9.033 -9.131 -0.098 (0)
FeCl+2 1.048e-24 4.251e-25 -23.980 -24.371 -0.392 (0)
FeCl2+ 4.675e-26 3.731e-26 -25.330 -25.428 -0.098 (0)
FeCl3 7.208e-29 7.332e-29 -28.142 -28.135 0.007 (0)
Fe(2) 8.880e-08
Fe+2 6.274e-08 2.727e-08 -7.202 -7.564 -0.362 -21.27
FeSO4 2.331e-08 2.371e-08 -7.632 -7.625 0.007 (0)
FeCl+ 9.268e-10 7.397e-10 -9.033 -9.131 -0.098 (0)
FeHCO3+ 8.636e-10 6.893e-10 -9.064 -9.162 -0.098 (0)
FeOH+ 5.602e-10 4.471e-10 -9.252 -9.350 -0.098 (0)
FeCO3 3.958e-10 4.026e-10 -9.403 -9.395 0.007 (0)
FeHSO4+ 3.761e-15 3.002e-15 -14.425 -14.523 -0.098 (0)
Fe(HS)2 1.425e-18 1.450e-18 -17.846 -17.839 0.007 (0)
Fe(HS)3- 4.832e-26 3.857e-26 -25.316 -25.414 -0.098 (0)
Fe(3) 3.383e-14
Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0)
Fe(OH)2+ 5.159e-15 4.118e-15 -14.287 -14.385 -0.098 (0)
Fe(OH)4- 1.630e-15 1.301e-15 -14.788 -14.886 -0.098 (0)
FeOH+2 5.910e-19 2.398e-19 -18.228 -18.620 -0.392 (0)
FeSO4+ 4.812e-23 3.841e-23 -22.318 -22.416 -0.098 (0)
Fe(SO4)2- 5.147e-24 4.108e-24 -23.288 -23.386 -0.098 (0)
Fe+3 3.534e-24 7.164e-25 -23.452 -24.145 -0.693 (0)
FeCl+2 1.048e-24 4.251e-25 -23.980 -24.371 -0.392 (0)
FeCl2+ 4.675e-26 3.731e-26 -25.330 -25.428 -0.098 (0)
FeCl3 7.208e-29 7.332e-29 -28.142 -28.135 0.007 (0)
FeHSO4+2 4.881e-30 1.981e-30 -29.311 -29.703 -0.392 (0)
Fe2(OH)2+4 5.707e-35 1.548e-36 -34.244 -35.810 -1.567 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.428 -47.876 -2.448 (0)
H(0) 6.823e-12
H2 3.412e-12 3.471e-12 -11.467 -11.460 0.007 28.61
Na 2.501e-02
Na+ 2.441e-02 1.953e-02 -1.612 -1.709 -0.097 -1.01
NaSO4- 5.996e-04 4.786e-04 -3.222 -3.320 -0.098 17.16
NaHCO3 4.852e-06 4.936e-06 -5.314 -5.307 0.007 29.13
NaCO3- 2.804e-07 2.238e-07 -6.552 -6.650 -0.098 -2.27
NaOH 9.976e-19 1.015e-18 -18.001 -17.994 0.007 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.469 -69.462 0.007 30.40
S(-2) 3.521e-10
HS- 3.117e-10 2.443e-10 -9.506 -9.612 -0.106 20.83
H2S 4.043e-11 4.113e-11 -10.393 -10.386 0.007 37.16
S-2 3.711e-15 1.532e-15 -14.431 -14.815 -0.384 (0)
Fe(HS)2 1.425e-18 1.450e-18 -17.846 -17.839 0.007 (0)
Fe(HS)3- 4.832e-26 3.857e-26 -25.316 -25.414 -0.098 (0)
S(6) 1.713e-02
SO4-2 1.193e-02 4.889e-03 -1.923 -2.311 -0.387 15.82
CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50
NaSO4- 5.996e-04 4.786e-04 -3.222 -3.320 -0.098 17.16
FeSO4 2.331e-08 2.371e-08 -7.632 -7.625 0.007 (0)
HSO4- 1.147e-08 9.156e-09 -7.940 -8.038 -0.098 35.39
CaHSO4+ 7.424e-10 5.925e-10 -9.129 -9.227 -0.098 (0)
FeHSO4+ 3.761e-15 3.002e-15 -14.425 -14.523 -0.098 (0)
FeSO4+ 4.812e-23 3.841e-23 -22.318 -22.416 -0.098 (0)
Fe(SO4)2- 5.147e-24 4.108e-24 -23.288 -23.386 -0.098 (0)
FeHSO4+2 4.881e-30 1.981e-30 -29.311 -29.703 -0.392 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.36 -4.58 -4.22 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -10.96 -13.81 -2.84 CH4
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.55 -9.46 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -8.36 -11.46 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -9.34 -17.33 -7.99 H2S
Halite -5.00 -3.42 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.81 -9.46 -4.65 FeS
Melanterite -7.67 -9.88 -2.21 FeSO4:7H2O
O2(g) -66.57 -69.46 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.89 -13.78 -10.89 FeCO3
Sulfur -6.96 -2.08 4.88 S
------------------
End of simulation.
------------------
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Reading input data for simulation 2.
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------------------------------
End of Run after 0.04 Seconds.
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