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iphreeqc/ex5.out
David L Parkhurst bbe1a44b39 new def removed for raw Gas Phase and Surface. 
Latest examples run on Parkplace




git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7084 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-11-15 17:13:43 +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
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
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- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
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
Volume (L) = 1.00302
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) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
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- 1.986e-06 1.902e-06 -5.702 -5.721 -0.019 -4.10
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 -4.35
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 5.001e-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 -18.12
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaHCO3+ 5.001e-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 -22.11
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+ 8.450e-10 8.100e-10 -9.073 -9.092 -0.018 (0)
Fe(OH)2 1.295e-12 1.296e-12 -11.888 -11.888 0.000 (0)
FeSO4 1.160e-13 1.160e-13 -12.936 -12.935 0.000 (0)
Fe(OH)3- 9.437e-15 9.046e-15 -14.025 -14.044 -0.018 (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) 3.364e-14
Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 4.924e-15 4.720e-15 -14.308 -14.326 -0.018 (0)
Fe(OH)2+ 1.187e-15 1.138e-15 -14.926 -14.944 -0.018 (0)
FeOH+2 2.166e-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+ 8.251e-30 7.909e-30 -29.083 -29.102 -0.018 (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 8.996e-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 14.04
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 40.28
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+ 8.251e-30 7.909e-30 -29.083 -29.102 -0.018 (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 -6.43 -10.71 -4.28 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 1.391e-04
Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.301e-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 7.910e-04 7.910e-04
Ca 9.301e-04 9.301e-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
Volume (L) = 1.00305
Activity of water = 1.000
Ionic strength = 3.617e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.936e-04
Total CO2 (mol/kg) = 7.910e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110122e+02
Total O = 5.551020e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.583e-06 1.482e-06 -5.800 -5.829 -0.029 -4.08
H+ 7.251e-09 6.829e-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) 7.910e-04
HCO3- 7.608e-04 7.138e-04 -3.119 -3.146 -0.028 24.63
CO2 1.095e-05 1.096e-05 -4.961 -4.960 0.000 30.26
CaHCO3+ 6.555e-06 6.154e-06 -5.183 -5.211 -0.027 9.70
CO3-2 6.327e-06 4.902e-06 -5.199 -5.310 -0.111 -4.26
CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
NaHCO3 8.366e-07 8.373e-07 -6.077 -6.077 0.000 19.41
NaCO3- 1.090e-08 1.023e-08 -7.963 -7.990 -0.028 -0.63
FeCO3 7.462e-10 7.468e-10 -9.127 -9.127 0.000 (0)
FeHCO3+ 4.840e-10 4.533e-10 -9.315 -9.344 -0.028 (0)
Ca 9.301e-04
Ca+2 8.728e-04 6.758e-04 -3.059 -3.170 -0.111 -18.05
CaSO4 4.522e-05 4.526e-05 -4.345 -4.344 0.000 7.50
CaHCO3+ 6.555e-06 6.154e-06 -5.183 -5.211 -0.027 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+ 2.169e-12 2.032e-12 -11.664 -11.692 -0.028 (0)
Cl 5.000e-04
Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029 18.10
FeCl+ 4.382e-12 4.105e-12 -11.358 -11.387 -0.028 (0)
FeCl+2 5.824e-28 4.503e-28 -27.235 -27.346 -0.112 (0)
FeCl2+ 1.004e-30 9.418e-31 -29.998 -30.026 -0.028 (0)
FeCl3 4.406e-35 4.409e-35 -34.356 -34.356 0.000 (0)
Fe(2) 1.015e-08
Fe+2 8.176e-09 6.351e-09 -8.087 -8.197 -0.110 -22.04
FeCO3 7.462e-10 7.468e-10 -9.127 -9.127 0.000 (0)
FeHCO3+ 4.840e-10 4.533e-10 -9.315 -9.344 -0.028 (0)
FeSO4 4.250e-10 4.254e-10 -9.372 -9.371 0.000 (0)
FeOH+ 3.136e-10 2.941e-10 -9.504 -9.532 -0.028 (0)
FeCl+ 4.382e-12 4.105e-12 -11.358 -11.387 -0.028 (0)
Fe(OH)2 3.662e-13 3.665e-13 -12.436 -12.436 0.000 (0)
Fe(OH)3- 2.126e-15 1.994e-15 -14.672 -14.700 -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- 5.467e-25 5.121e-25 -24.262 -24.291 -0.028 (0)
Fe(3) 3.299e-14
Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000 (0)
Fe(OH)4- 3.920e-15 3.678e-15 -14.407 -14.434 -0.028 (0)
Fe(OH)2+ 1.556e-15 1.460e-15 -14.808 -14.836 -0.028 (0)
FeOH+2 3.894e-20 3.011e-20 -19.410 -19.521 -0.112 (0)
FeSO4+ 1.403e-25 1.315e-25 -24.853 -24.881 -0.028 (0)
Fe+3 5.464e-26 3.185e-26 -25.262 -25.497 -0.234 (0)
Fe(SO4)2- 1.157e-27 1.084e-27 -26.937 -26.965 -0.028 (0)
FeCl+2 5.824e-28 4.503e-28 -27.235 -27.346 -0.112 (0)
FeCl2+ 1.004e-30 9.418e-31 -29.998 -30.026 -0.028 (0)
FeHSO4+2 3.124e-33 2.405e-33 -32.505 -32.619 -0.114 (0)
FeCl3 4.406e-35 4.409e-35 -34.356 -34.356 0.000 (0)
Fe2(OH)2+4 6.943e-38 2.441e-38 -37.158 -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+ 4.982e-04 4.670e-04 -3.303 -3.331 -0.028 -1.36
NaSO4- 9.396e-07 8.815e-07 -6.027 -6.055 -0.028 18.50
NaHCO3 8.366e-07 8.373e-07 -6.077 -6.077 0.000 19.41
NaCO3- 1.090e-08 1.023e-08 -7.963 -7.990 -0.028 -0.63
NaOH 6.916e-20 6.921e-20 -19.160 -19.160 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.537 -70.536 0.000 30.40
S(-2) 1.060e-09
HS- 1.004e-09 9.401e-10 -8.998 -9.027 -0.029 20.63
H2S 5.608e-11 5.613e-11 -10.251 -10.251 0.000 37.16
S-2 2.150e-14 1.663e-14 -13.668 -13.779 -0.112 (0)
Fe(HS)2 4.999e-18 5.003e-18 -17.301 -17.301 0.000 (0)
Fe(HS)3- 5.467e-25 5.121e-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 14.12
CaSO4 4.522e-05 4.526e-05 -4.345 -4.344 0.000 7.50
NaSO4- 9.396e-07 8.815e-07 -6.027 -6.055 -0.028 18.50
FeSO4 4.250e-10 4.254e-10 -9.372 -9.371 0.000 (0)
HSO4- 2.669e-10 2.500e-10 -9.574 -9.602 -0.028 40.30
CaHSO4+ 2.169e-12 2.032e-12 -11.664 -11.692 -0.028 (0)
FeHSO4+ 2.038e-17 1.909e-17 -16.691 -16.719 -0.028 (0)
FeSO4+ 1.403e-25 1.315e-25 -24.853 -24.881 -0.028 (0)
Fe(SO4)2- 1.157e-27 1.084e-27 -26.937 -26.965 -0.028 (0)
FeHSO4+2 3.124e-33 2.405e-33 -32.505 -32.619 -0.114 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -2.32 -6.59 -4.28 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 -8.23 -6.66 1.57 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 2.393e-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 5.462e-04 5.462e-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
Volume (L) = 1.00319
Activity of water = 1.000
Ionic strength = 1.226e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 5.451e-04
Total CO2 (mol/kg) = 5.462e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
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- 1.073e-06 9.562e-07 -5.969 -6.019 -0.050 -4.02
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 2.071e-13 -12.685 -12.684 0.001 32.22
C(4) 5.462e-04
HCO3- 5.134e-04 4.605e-04 -3.290 -3.337 -0.047 24.71
CO2 1.093e-05 1.096e-05 -4.961 -4.960 0.001 30.26
CaHCO3+ 1.061e-05 9.538e-06 -4.974 -5.021 -0.046 9.73
CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001 -14.60
CO3-2 3.151e-06 2.040e-06 -5.501 -5.690 -0.189 -4.06
NaHCO3 2.560e-06 2.567e-06 -5.592 -5.591 0.001 19.41
NaCO3- 2.255e-08 2.023e-08 -7.647 -7.694 -0.047 -0.56
FeHCO3+ 5.853e-10 5.229e-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 -2.600 -2.790 -0.189 -17.90
CaSO4 4.139e-04 4.151e-04 -3.383 -3.382 0.001 7.50
CaHCO3+ 1.061e-05 9.538e-06 -4.974 -5.021 -0.046 9.73
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+ 3.232e-11 2.888e-11 -10.491 -10.539 -0.049 (0)
Cl 2.500e-03
Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050 18.15
FeCl+ 3.912e-11 3.495e-11 -10.408 -10.457 -0.049 (0)
FeCl+2 1.240e-26 7.986e-27 -25.907 -26.098 -0.191 (0)
FeCl2+ 8.880e-29 7.955e-29 -28.052 -28.099 -0.048 (0)
FeCl3 1.769e-32 1.774e-32 -31.752 -31.751 0.001 (0)
Fe(2) 2.185e-08
Fe+2 1.740e-08 1.135e-08 -7.759 -7.945 -0.185 -21.89
FeSO4 2.895e-09 2.903e-09 -8.538 -8.537 0.001 (0)
FeHCO3+ 5.853e-10 5.229e-10 -9.233 -9.282 -0.049 (0)
FeCO3 5.542e-10 5.558e-10 -9.256 -9.255 0.001 (0)
FeOH+ 3.787e-10 3.392e-10 -9.422 -9.470 -0.048 (0)
FeCl+ 3.912e-11 3.495e-11 -10.408 -10.457 -0.049 (0)
Fe(OH)2 2.720e-13 2.727e-13 -12.565 -12.564 0.001 (0)
Fe(OH)3- 1.069e-15 9.573e-16 -14.971 -15.019 -0.048 (0)
FeHSO4+ 2.261e-16 2.020e-16 -15.646 -15.695 -0.049 (0)
Fe(HS)2 2.762e-18 2.770e-18 -17.559 -17.557 0.001 (0)
Fe(HS)3- 1.767e-25 1.578e-25 -24.753 -24.802 -0.049 (0)
Fe(3) 3.263e-14
Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001 (0)
Fe(OH)4- 2.645e-15 2.372e-15 -14.578 -14.625 -0.047 (0)
Fe(OH)2+ 2.523e-15 2.263e-15 -14.598 -14.645 -0.047 (0)
FeOH+2 1.123e-19 7.234e-20 -18.950 -19.141 -0.191 (0)
FeSO4+ 2.087e-24 1.870e-24 -23.680 -23.728 -0.048 (0)
Fe+3 2.864e-25 1.186e-25 -24.543 -24.926 -0.383 (0)
Fe(SO4)2- 6.582e-26 5.881e-26 -25.182 -25.231 -0.049 (0)
FeCl+2 1.240e-26 7.986e-27 -25.907 -26.098 -0.191 (0)
FeCl2+ 8.880e-29 7.955e-29 -28.052 -28.099 -0.048 (0)
FeHSO4+2 8.318e-32 5.299e-32 -31.080 -31.276 -0.196 (0)
FeCl3 1.769e-32 1.774e-32 -31.752 -31.751 0.001 (0)
Fe2(OH)2+4 8.552e-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 6.611e-12 6.630e-12 -11.180 -11.178 0.001 28.61
Na 2.500e-03
Na+ 2.480e-03 2.219e-03 -2.606 -2.654 -0.048 -1.30
NaSO4- 1.783e-05 1.599e-05 -4.749 -4.796 -0.047 18.64
NaHCO3 2.560e-06 2.567e-06 -5.592 -5.591 0.001 19.41
NaCO3- 2.255e-08 2.023e-08 -7.647 -7.694 -0.047 -0.56
NaOH 2.116e-19 2.122e-19 -18.674 -18.673 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) 6.354e-10
HS- 5.871e-10 5.232e-10 -9.231 -9.281 -0.050 20.68
H2S 4.828e-11 4.841e-11 -10.316 -10.315 0.001 37.16
S-2 9.271e-15 5.971e-15 -14.033 -14.224 -0.191 (0)
Fe(HS)2 2.762e-18 2.770e-18 -17.559 -17.557 0.001 (0)
Fe(HS)3- 1.767e-25 1.578e-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 14.31
CaSO4 4.139e-04 4.151e-04 -3.383 -3.382 0.001 7.50
NaSO4- 1.783e-05 1.599e-05 -4.749 -4.796 -0.047 18.64
FeSO4 2.895e-09 2.903e-09 -8.538 -8.537 0.001 (0)
HSO4- 1.656e-09 1.479e-09 -8.781 -8.830 -0.049 40.35
CaHSO4+ 3.232e-11 2.888e-11 -10.491 -10.539 -0.049 (0)
FeHSO4+ 2.261e-16 2.020e-16 -15.646 -15.695 -0.049 (0)
FeSO4+ 2.087e-24 1.870e-24 -23.680 -23.728 -0.048 (0)
Fe(SO4)2- 6.582e-26 5.881e-26 -25.182 -25.231 -0.049 (0)
FeHSO4+2 8.318e-32 5.299e-32 -31.080 -31.276 -0.196 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.35 -5.63 -4.28 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 -6.88 -5.31 1.57 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 5.103e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.561e-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 4.580e-04 4.580e-04
Ca 5.561e-03 5.561e-03
Cl 5.000e-03 5.000e-03
Fe 3.546e-08 3.546e-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) = 1546
Density (g/cm3) = 0.99801
Volume (L) = 1.00339
Activity of water = 1.000
Ionic strength = 2.255e-02
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 4.558e-04
Total CO2 (mol/kg) = 4.580e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.217e-09
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- 8.853e-07 7.617e-07 -6.053 -6.118 -0.065 -3.97
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) 7.412e-14
CH4 7.412e-14 7.451e-14 -13.130 -13.128 0.002 32.22
C(4) 4.580e-04
HCO3- 4.217e-04 3.668e-04 -3.375 -3.436 -0.060 24.78
CaHCO3+ 1.372e-05 1.197e-05 -4.863 -4.922 -0.059 9.76
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
NaHCO3 3.925e-06 3.945e-06 -5.406 -5.404 0.002 19.41
CO3-2 2.261e-06 1.295e-06 -5.646 -5.888 -0.242 -3.89
NaCO3- 2.847e-08 2.477e-08 -7.546 -7.606 -0.060 -0.49
FeHCO3+ 6.680e-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 5.561e-03
Ca+2 4.466e-03 2.558e-03 -2.350 -2.592 -0.242 -17.79
CaSO4 1.077e-03 1.082e-03 -2.968 -2.966 0.002 7.50
CaHCO3+ 1.372e-05 1.197e-05 -4.863 -4.922 -0.059 9.76
CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002 -14.60
CaOH+ 3.694e-08 3.194e-08 -7.432 -7.496 -0.063 (0)
CaHSO4+ 1.093e-10 9.449e-11 -9.961 -10.025 -0.063 (0)
Cl 5.000e-03
Cl- 5.000e-03 4.309e-03 -2.301 -2.366 -0.065 18.19
FeCl+ 1.083e-10 9.366e-11 -9.965 -10.028 -0.063 (0)
FeCl+2 5.375e-26 3.052e-26 -25.270 -25.515 -0.246 (0)
FeCl2+ 6.768e-28 5.876e-28 -27.170 -27.231 -0.061 (0)
FeCl3 2.519e-31 2.532e-31 -30.599 -30.597 0.002 (0)
Fe(2) 3.546e-08
Fe+2 2.713e-08 1.575e-08 -7.566 -7.803 -0.236 -21.79
FeSO4 6.627e-09 6.662e-09 -8.179 -8.176 0.002 (0)
FeHCO3+ 6.680e-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+ 4.316e-10 3.747e-10 -9.365 -9.426 -0.061 (0)
FeCl+ 1.083e-10 9.366e-11 -9.965 -10.028 -0.063 (0)
Fe(OH)2 2.388e-13 2.400e-13 -12.622 -12.620 0.002 (0)
Fe(OH)3- 7.730e-16 6.711e-16 -15.112 -15.173 -0.061 (0)
FeHSO4+ 6.727e-16 5.816e-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 9.133e-26 -24.976 -25.039 -0.063 (0)
Fe(3) 3.283e-14
Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002 (0)
Fe(OH)2+ 3.264e-15 2.840e-15 -14.486 -14.547 -0.060 (0)
Fe(OH)4- 2.172e-15 1.890e-15 -14.663 -14.724 -0.060 (0)
FeOH+2 2.007e-19 1.140e-19 -18.697 -18.943 -0.246 (0)
FeSO4+ 7.048e-24 6.119e-24 -23.152 -23.213 -0.061 (0)
Fe+3 7.040e-25 2.345e-25 -24.152 -24.630 -0.477 (0)
Fe(SO4)2- 3.683e-25 3.185e-25 -24.434 -24.497 -0.063 (0)
FeCl+2 5.375e-26 3.052e-26 -25.270 -25.515 -0.246 (0)
FeCl2+ 6.768e-28 5.876e-28 -27.170 -27.231 -0.061 (0)
FeHSO4+2 3.893e-31 2.176e-31 -30.410 -30.662 -0.253 (0)
FeCl3 2.519e-31 2.532e-31 -30.599 -30.597 0.002 (0)
Fe2(OH)2+4 3.579e-36 3.496e-37 -35.446 -36.456 -1.010 (0)
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.105 -48.683 -1.578 (0)
H(0) 1.021e-11
H2 5.107e-12 5.134e-12 -11.292 -11.290 0.002 28.61
Na 5.000e-03
Na+ 4.938e-03 4.282e-03 -2.306 -2.368 -0.062 -1.26
NaSO4- 5.868e-05 5.105e-05 -4.231 -4.292 -0.060 18.77
NaHCO3 3.925e-06 3.945e-06 -5.406 -5.404 0.002 19.41
NaCO3- 2.847e-08 2.477e-08 -7.546 -7.606 -0.060 -0.49
NaOH 3.244e-19 3.261e-19 -18.489 -18.487 0.002 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.803 -69.801 0.002 30.40
S(-2) 4.996e-10
HS- 4.544e-10 3.910e-10 -9.343 -9.408 -0.065 20.71
H2S 4.517e-11 4.541e-11 -10.345 -10.343 0.002 37.16
S-2 6.260e-15 3.555e-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 9.133e-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 14.46
CaSO4 1.077e-03 1.082e-03 -2.968 -2.966 0.002 7.50
NaSO4- 5.868e-05 5.105e-05 -4.231 -4.292 -0.060 18.77
FeSO4 6.627e-09 6.662e-09 -8.179 -8.176 0.002 (0)
HSO4- 3.553e-09 3.073e-09 -8.449 -8.512 -0.063 40.39
CaHSO4+ 1.093e-10 9.449e-11 -9.961 -10.025 -0.063 (0)
FeHSO4+ 6.727e-16 5.816e-16 -15.172 -15.235 -0.063 (0)
FeSO4+ 7.048e-24 6.119e-24 -23.152 -23.213 -0.061 (0)
Fe(SO4)2- 3.683e-25 3.185e-25 -24.434 -24.497 -0.063 (0)
FeHSO4+2 3.893e-31 2.176e-31 -30.410 -30.662 -0.253 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.94 -5.22 -4.28 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 -6.30 -4.73 1.57 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 3.596e-04 3.595e-04
Ca 1.618e-02 1.618e-02
Cl 1.500e-02 1.500e-02
Fe 8.321e-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) = 3928
Density (g/cm3) = 0.99985
Volume (L) = 1.00420
Activity of water = 0.999
Ionic strength = 6.087e-02
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 3.564e-04
Total CO2 (mol/kg) = 3.596e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.391e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.110044e+02
Total O = 5.556711e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.668e-07 5.320e-07 -6.176 -6.274 -0.098 -3.84
H+ 2.247e-08 1.901e-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) 1.590e-14
CH4 1.590e-14 1.613e-14 -13.798 -13.792 0.006 32.22
C(4) 3.596e-04
HCO3- 3.134e-04 2.562e-04 -3.504 -3.591 -0.088 25.02
CaHCO3+ 2.081e-05 1.713e-05 -4.682 -4.766 -0.085 9.81
CO2 1.081e-05 1.096e-05 -4.966 -4.960 0.006 30.26
NaHCO3 7.559e-06 7.665e-06 -5.122 -5.115 0.006 19.41
CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60
CO3-2 1.416e-06 6.323e-07 -5.849 -6.199 -0.350 -3.47
NaCO3- 4.115e-08 3.364e-08 -7.386 -7.473 -0.088 -0.31
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 -17.57
CaSO4 4.474e-03 4.537e-03 -2.349 -2.343 0.006 7.50
CaHCO3+ 2.081e-05 1.713e-05 -4.682 -4.766 -0.085 9.81
CaCO3 5.487e-06 5.565e-06 -5.261 -5.255 0.006 -14.60
CaOH+ 5.644e-08 4.571e-08 -7.248 -7.340 -0.092 (0)
CaHSO4+ 6.999e-10 5.668e-10 -9.155 -9.247 -0.092 (0)
Cl 1.500e-02
Cl- 1.500e-02 1.202e-02 -1.824 -1.920 -0.096 18.27
FeCl+ 5.461e-10 4.422e-10 -9.263 -9.354 -0.092 (0)
FeCl+2 5.696e-25 2.497e-25 -24.244 -24.603 -0.358 (0)
FeCl2+ 1.648e-26 1.341e-26 -25.783 -25.873 -0.090 (0)
FeCl3 1.589e-29 1.612e-29 -28.799 -28.793 0.006 (0)
Fe(2) 8.321e-08
Fe+2 5.812e-08 2.665e-08 -7.236 -7.574 -0.339 -21.57
FeSO4 2.276e-08 2.308e-08 -7.643 -7.637 0.006 (0)
FeHCO3+ 8.432e-10 6.828e-10 -9.074 -9.166 -0.092 (0)
FeCl+ 5.461e-10 4.422e-10 -9.263 -9.354 -0.092 (0)
FeOH+ 5.444e-10 4.430e-10 -9.264 -9.354 -0.090 (0)
FeCO3 3.986e-10 4.042e-10 -9.399 -9.393 0.006 (0)
Fe(OH)2 1.954e-13 1.982e-13 -12.709 -12.703 0.006 (0)
FeHSO4+ 3.560e-15 2.883e-15 -14.449 -14.540 -0.092 (0)
Fe(OH)3- 4.757e-16 3.871e-16 -15.323 -15.412 -0.090 (0)
Fe(HS)2 1.442e-18 1.463e-18 -17.841 -17.835 0.006 (0)
Fe(HS)3- 4.881e-26 3.953e-26 -25.311 -25.403 -0.092 (0)
Fe(3) 3.372e-14
Fe(OH)3 2.713e-14 2.752e-14 -13.567 -13.560 0.006 (0)
Fe(OH)2+ 4.971e-15 4.063e-15 -14.304 -14.391 -0.088 (0)
Fe(OH)4- 1.614e-15 1.319e-15 -14.792 -14.880 -0.088 (0)
FeOH+2 5.326e-19 2.334e-19 -18.274 -18.632 -0.358 (0)
FeSO4+ 4.514e-23 3.673e-23 -22.345 -22.435 -0.090 (0)
Fe(SO4)2- 4.832e-24 3.913e-24 -23.316 -23.408 -0.092 (0)
Fe+3 3.107e-24 6.878e-25 -23.508 -24.163 -0.655 (0)
FeCl+2 5.696e-25 2.497e-25 -24.244 -24.603 -0.358 (0)
FeCl2+ 1.648e-26 1.341e-26 -25.783 -25.873 -0.090 (0)
FeCl3 1.589e-29 1.612e-29 -28.799 -28.793 0.006 (0)
FeHSO4+2 4.346e-30 1.869e-30 -29.362 -29.728 -0.366 (0)
Fe2(OH)2+4 4.288e-35 1.467e-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) 6.904e-12
H2 3.452e-12 3.501e-12 -11.462 -11.456 0.006 28.61
Na 1.500e-02
Na+ 1.464e-02 1.191e-02 -1.835 -1.924 -0.090 -1.16
NaSO4- 3.556e-04 2.907e-04 -3.449 -3.537 -0.088 19.16
NaHCO3 7.559e-06 7.665e-06 -5.122 -5.115 0.006 19.41
NaCO3- 4.115e-08 3.364e-08 -7.386 -7.473 -0.088 -0.31
NaOH 6.248e-19 6.337e-19 -18.204 -18.198 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 20.81
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- 4.881e-26 3.953e-26 -25.311 -25.403 -0.092 (0)
S(6) 1.600e-02
SO4-2 1.117e-02 4.870e-03 -1.952 -2.312 -0.361 14.82
CaSO4 4.474e-03 4.537e-03 -2.349 -2.343 0.006 7.50
NaSO4- 3.556e-04 2.907e-04 -3.449 -3.537 -0.088 19.16
FeSO4 2.276e-08 2.308e-08 -7.643 -7.637 0.006 (0)
HSO4- 1.111e-08 8.998e-09 -7.954 -8.046 -0.092 40.47
CaHSO4+ 6.999e-10 5.668e-10 -9.155 -9.247 -0.092 (0)
FeHSO4+ 3.560e-15 2.883e-15 -14.449 -14.540 -0.092 (0)
FeSO4+ 4.514e-23 3.673e-23 -22.345 -22.435 -0.090 (0)
Fe(SO4)2- 4.832e-24 3.913e-24 -23.316 -23.408 -0.092 (0)
FeHSO4+2 4.346e-30 1.869e-30 -29.362 -29.728 -0.366 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.32 -4.59 -4.28 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 -5.41 -3.84 1.57 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 2.648e-02
Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.685e-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 9.552e-03 9.552e-03
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.650e-04 3.648e-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 1.712e-02 1.711e-02
----------------------------Description of solution----------------------------
pH = 7.715 Charge balance
pe = -3.561 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 5121
Density (g/cm3) = 1.00041
Volume (L) = 1.00405
Activity of water = 0.999
Ionic strength = 7.438e-02
Mass of water (kg) = 9.995e-01
Total alkalinity (eq/kg) = 3.619e-04
Total CO2 (mol/kg) = 3.650e-04
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.190e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27
Total H = 1.109609e+02
Total O = 5.554981e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 6.697e-07 5.248e-07 -6.174 -6.280 -0.106 -3.80
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) 3.650e-04
HCO3- 3.136e-04 2.528e-04 -3.504 -3.597 -0.094 25.09
CaHCO3+ 2.138e-05 1.736e-05 -4.670 -4.761 -0.090 9.82
NaHCO3 1.222e-05 1.243e-05 -4.913 -4.906 0.007 19.41
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
CO3-2 1.459e-06 6.154e-07 -5.836 -6.211 -0.375 -3.35
NaCO3- 6.678e-08 5.381e-08 -7.175 -7.269 -0.094 -0.25
FeHCO3+ 8.635e-10 6.892e-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 -17.52
CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50
CaHCO3+ 2.138e-05 1.736e-05 -4.670 -4.761 -0.090 9.82
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+ 7.423e-10 5.925e-10 -9.129 -9.227 -0.098 (0)
Cl 2.501e-02
Cl- 2.501e-02 1.970e-02 -1.602 -1.706 -0.104 18.30
FeCl+ 9.290e-10 7.415e-10 -9.032 -9.130 -0.098 (0)
FeCl+2 1.032e-24 4.262e-25 -23.986 -24.370 -0.384 (0)
FeCl2+ 4.678e-26 3.750e-26 -25.330 -25.426 -0.096 (0)
FeCl3 7.262e-29 7.387e-29 -28.139 -28.132 0.007 (0)
Fe(2) 8.880e-08
Fe+2 6.274e-08 2.727e-08 -7.202 -7.564 -0.362 -21.52
FeSO4 2.331e-08 2.371e-08 -7.632 -7.625 0.007 (0)
FeCl+ 9.290e-10 7.415e-10 -9.032 -9.130 -0.098 (0)
FeHCO3+ 8.635e-10 6.892e-10 -9.064 -9.162 -0.098 (0)
FeOH+ 5.578e-10 4.471e-10 -9.253 -9.350 -0.096 (0)
FeCO3 3.958e-10 4.026e-10 -9.403 -9.395 0.007 (0)
Fe(OH)2 1.940e-13 1.973e-13 -12.712 -12.705 0.007 (0)
FeHSO4+ 3.761e-15 3.002e-15 -14.425 -14.523 -0.098 (0)
Fe(OH)3- 4.743e-16 3.801e-16 -15.324 -15.420 -0.096 (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) 3.376e-14
Fe(OH)3 2.704e-14 2.751e-14 -13.568 -13.561 0.007 (0)
Fe(OH)2+ 5.110e-15 4.118e-15 -14.292 -14.385 -0.094 (0)
Fe(OH)4- 1.614e-15 1.301e-15 -14.792 -14.886 -0.094 (0)
FeOH+2 5.810e-19 2.398e-19 -18.236 -18.620 -0.384 (0)
FeSO4+ 4.792e-23 3.841e-23 -22.320 -22.416 -0.096 (0)
Fe(SO4)2- 5.148e-24 4.109e-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 1.032e-24 4.262e-25 -23.986 -24.370 -0.384 (0)
FeCl2+ 4.678e-26 3.750e-26 -25.330 -25.426 -0.096 (0)
FeCl3 7.262e-29 7.387e-29 -28.139 -28.132 0.007 (0)
FeHSO4+2 4.881e-30 1.981e-30 -29.312 -29.703 -0.392 (0)
Fe2(OH)2+4 5.706e-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+ 2.440e-02 1.957e-02 -1.613 -1.708 -0.096 -1.14
NaSO4- 5.953e-04 4.797e-04 -3.225 -3.319 -0.094 19.27
NaHCO3 1.222e-05 1.243e-05 -4.913 -4.906 0.007 19.41
NaCO3- 6.678e-08 5.381e-08 -7.175 -7.269 -0.094 -0.25
NaOH 1.010e-18 1.027e-18 -17.996 -17.988 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) 1.712e-02
SO4-2 1.193e-02 4.890e-03 -1.923 -2.311 -0.387 14.92
CaSO4 4.601e-03 4.680e-03 -2.337 -2.330 0.007 7.50
NaSO4- 5.953e-04 4.797e-04 -3.225 -3.319 -0.094 19.27
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 40.50
CaHSO4+ 7.423e-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+ 4.792e-23 3.841e-23 -22.320 -22.416 -0.096 (0)
Fe(SO4)2- 5.148e-24 4.109e-24 -23.288 -23.386 -0.098 (0)
FeHSO4+2 4.881e-30 1.981e-30 -29.312 -29.703 -0.392 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.30 -4.58 -4.28 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 -4.98 -3.41 1.57 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.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
------------------------------
End of Run after 0.04 Seconds.
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