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iphreeqc/ex5.out
David L Parkhurst 384ebda905 Updated to latest examples. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5853 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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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) = 0.99705
Activity of water = 1.000
Ionic strength = 1.001e-007
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 1.082e-010
Total carbon (mol/kg) = 0.000e+000
Total CO2 (mol/kg) = 0.000e+000
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 0
Total H = 1.110124e+002
Total O = 5.550622e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.002e-007 1.001e-007 -6.999 -6.999 -0.000
H+ 1.001e-007 1.000e-007 -7.000 -7.000 -0.000
H2O 5.551e+001 1.000e+000 1.744 0.000 0.000
H(0) 1.416e-025
H2 7.079e-026 7.079e-026 -25.150 -25.150 0.000
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -42.080 -42.080 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -22.00 -25.15 -3.15 H2
H2O(g) -1.51 0.00 1.51 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. Irreversible reaction defined in simulation 1.
0.000e+000 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00000
NaCl 0.50000
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
Calcite 0.00 -8.48 -8.48 1.000e+001 1.000e+001 -4.934e-004
CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 -4.870e-004
Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.105e-008
Gypsum -6.13 -10.71 -4.58 0.000e+000 0 0.000e+000
Pyrite 0.00 -18.48 -18.48 1.000e+001 1.000e+001 -3.154e-008
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.804e-004 9.804e-004
Ca 4.934e-004 4.934e-004
Fe 2.049e-008 2.049e-008
S 6.308e-008 6.308e-008
----------------------------Description of solution----------------------------
pH = 8.279 Charge balance
pe = -4.943 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 96
Density (g/cm3) = 0.99711
Activity of water = 1.000
Ionic strength = 1.463e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 9.867e-004
Total CO2 (mol/kg) = 9.803e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+002
Total O = 5.550867e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.987e-006 1.903e-006 -5.702 -5.720 -0.019
H+ 5.476e-009 5.260e-009 -8.262 -8.279 -0.018
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000
C(-4) 5.403e-008
CH4 5.403e-008 5.405e-008 -7.267 -7.267 0.000
C(4) 9.803e-004
HCO3- 9.494e-004 9.104e-004 -3.023 -3.041 -0.018
CO2 1.076e-005 1.077e-005 -4.968 -4.968 0.000
CO3-2 9.603e-006 8.117e-006 -5.018 -5.091 -0.073
CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000
CaHCO3+ 4.943e-006 4.740e-006 -5.306 -5.324 -0.018
FeCO3 2.600e-009 2.601e-009 -8.585 -8.585 0.000
FeHCO3+ 1.269e-009 1.216e-009 -8.896 -8.915 -0.019
Ca 4.934e-004
Ca+2 4.829e-004 4.081e-004 -3.316 -3.389 -0.073
CaCO3 5.563e-006 5.565e-006 -5.255 -5.255 0.000
CaHCO3+ 4.943e-006 4.740e-006 -5.306 -5.324 -0.018
CaOH+ 1.344e-008 1.288e-008 -7.872 -7.890 -0.019
CaSO4 3.896e-009 3.897e-009 -8.409 -8.409 0.000
CaHSO4+ 1.253e-016 1.201e-016 -15.902 -15.920 -0.019
Fe(2) 2.049e-008
Fe+2 1.578e-008 1.336e-008 -7.802 -7.874 -0.072
FeCO3 2.600e-009 2.601e-009 -8.585 -8.585 0.000
FeHCO3+ 1.269e-009 1.216e-009 -8.896 -8.915 -0.019
FeOH+ 8.381e-010 8.031e-010 -9.077 -9.095 -0.019
FeSO4 1.137e-013 1.137e-013 -12.944 -12.944 0.000
Fe(HS)2 6.287e-017 6.289e-017 -16.202 -16.201 0.000
FeHSO4+ 4.102e-021 3.931e-021 -20.387 -20.406 -0.019
Fe(HS)3- 1.643e-023 1.574e-023 -22.784 -22.803 -0.019
Fe(3) 3.369e-014
Fe(OH)3 2.753e-014 2.754e-014 -13.560 -13.560 0.000
Fe(OH)4- 4.984e-015 4.776e-015 -14.302 -14.321 -0.019
Fe(OH)2+ 1.174e-015 1.124e-015 -14.931 -14.949 -0.019
FeOH+2 2.119e-020 1.786e-020 -19.674 -19.748 -0.074
Fe+3 2.091e-026 1.455e-026 -25.680 -25.837 -0.158
FeSO4+ 7.970e-030 7.637e-030 -29.099 -29.117 -0.019
Fe(SO4)2- 8.346e-036 7.997e-036 -35.079 -35.097 -0.019
FeHSO4+2 1.276e-037 1.076e-037 -36.894 -36.968 -0.074
Fe2(OH)2+4 1.700e-038 8.587e-039 -37.769 -38.066 -0.297
Fe3(OH)4+5 0.000e+000 0.000e+000 -50.232 -50.695 -0.464
H(0) 3.009e-010
H2 1.505e-010 1.505e-010 -9.823 -9.822 0.000
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -72.735 -72.735 0.000
S(-2) 2.505e-009
HS- 2.399e-009 2.298e-009 -8.620 -8.639 -0.019
H2S 1.057e-010 1.057e-010 -9.976 -9.976 0.000
S-2 6.249e-014 5.278e-014 -13.204 -13.278 -0.073
Fe(HS)2 6.287e-017 6.289e-017 -16.202 -16.201 0.000
Fe(HS)3- 1.643e-023 1.574e-023 -22.784 -22.803 -0.019
S(6) 6.057e-008
SO4-2 5.668e-008 4.786e-008 -7.247 -7.320 -0.073
CaSO4 3.896e-009 3.897e-009 -8.409 -8.409 0.000
FeSO4 1.137e-013 1.137e-013 -12.944 -12.944 0.000
HSO4- 2.554e-014 2.448e-014 -13.593 -13.611 -0.019
CaHSO4+ 1.253e-016 1.201e-016 -15.902 -15.920 -0.019
FeHSO4+ 4.102e-021 3.931e-021 -20.387 -20.406 -0.019
FeSO4+ 7.970e-030 7.637e-030 -29.099 -29.117 -0.019
Fe(SO4)2- 8.346e-036 7.997e-036 -35.079 -35.097 -0.019
FeHSO4+2 1.276e-037 1.076e-037 -36.894 -36.968 -0.074
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -6.35 -10.71 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -4.41 -7.27 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -4.32 -8.23 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -6.13 -10.71 -4.58 CaSO4:2H2O
H2(g) -6.67 -9.82 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -8.98 -9.98 -1.00 H2S
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -3.59 -8.23 -4.65 FeS
Melanterite -12.99 -15.19 -2.21 FeSO4:7H2O
O2(g) -69.84 -72.74 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.07 -12.96 -10.89 FeCO3
Sulfur -8.19 -3.30 4.88 S
Reaction step 2.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 1.
1.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00000
NaCl 0.50000
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
Calcite 0.00 -8.48 -8.48 1.000e+001 9.999e+000 -9.277e-004
CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 1.418e-004
Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-004
Gypsum -2.02 -6.60 -4.58 0.000e+000 0 0.000e+000
Pyrite -0.00 -18.48 -18.48 1.000e+001 1.000e+001 -2.667e-004
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.859e-004 7.859e-004
Ca 9.277e-004 9.277e-004
Cl 5.000e-004 5.000e-004
Fe 9.939e-009 9.939e-009
Na 5.000e-004 5.000e-004
S 5.333e-004 5.333e-004
----------------------------Description of solution----------------------------
pH = 8.171 Charge balance
pe = -4.287 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 256
Density (g/cm3) = 0.99719
Activity of water = 1.000
Ionic strength = 3.591e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 7.887e-004
Total CO2 (mol/kg) = 7.859e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110122e+002
Total O = 5.551018e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.585e-006 1.484e-006 -5.800 -5.829 -0.029
H+ 7.160e-009 6.745e-009 -8.145 -8.171 -0.026
H2O 5.551e+001 9.999e-001 1.744 -0.000 0.000
C(-4) 2.240e-012
CH4 2.240e-012 2.242e-012 -11.650 -11.649 0.000
C(4) 7.859e-004
HCO3- 7.565e-004 7.099e-004 -3.121 -3.149 -0.028
CO2 1.076e-005 1.077e-005 -4.968 -4.968 0.000
CaHCO3+ 6.477e-006 6.078e-006 -5.189 -5.216 -0.028
CO3-2 6.364e-006 4.936e-006 -5.196 -5.307 -0.110
CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000
NaHCO3 1.865e-007 1.867e-007 -6.729 -6.729 0.000
NaCO3- 4.587e-008 4.298e-008 -7.338 -7.367 -0.028
FeCO3 7.363e-010 7.369e-010 -9.133 -9.133 0.000
FeHCO3+ 4.715e-010 4.418e-010 -9.327 -9.355 -0.028
Ca 9.277e-004
Ca+2 8.657e-004 6.711e-004 -3.063 -3.173 -0.111
CaSO4 4.996e-005 5.000e-005 -4.301 -4.301 0.000
CaHCO3+ 6.477e-006 6.078e-006 -5.189 -5.216 -0.028
CaCO3 5.560e-006 5.565e-006 -5.255 -5.255 0.000
CaOH+ 1.762e-008 1.651e-008 -7.754 -7.782 -0.028
CaHSO4+ 2.108e-012 1.976e-012 -11.676 -11.704 -0.028
Cl 5.000e-004
Cl- 5.000e-004 4.682e-004 -3.301 -3.330 -0.029
FeCl+ 4.293e-012 4.023e-012 -11.367 -11.396 -0.028
FeCl+2 5.629e-028 4.339e-028 -27.250 -27.363 -0.113
FeCl2+ 9.686e-031 9.076e-031 -30.014 -30.042 -0.028
FeCl3 4.246e-035 4.250e-035 -34.372 -34.372 0.000
Fe(2) 9.939e-009
Fe+2 8.002e-009 6.223e-009 -8.097 -8.206 -0.109
FeCO3 7.363e-010 7.369e-010 -9.133 -9.133 0.000
FeHCO3+ 4.715e-010 4.418e-010 -9.327 -9.355 -0.028
FeSO4 4.129e-010 4.132e-010 -9.384 -9.384 0.000
FeOH+ 3.114e-010 2.918e-010 -9.507 -9.535 -0.028
FeCl+ 4.293e-012 4.023e-012 -11.367 -11.396 -0.028
FeHSO4+ 1.955e-017 1.832e-017 -16.709 -16.737 -0.028
Fe(HS)2 5.043e-018 5.047e-018 -17.297 -17.297 0.000
Fe(HS)3- 5.596e-025 5.243e-025 -24.252 -24.280 -0.028
Fe(3) 3.303e-014
Fe(OH)3 2.752e-014 2.754e-014 -13.560 -13.560 0.000
Fe(OH)4- 3.974e-015 3.724e-015 -14.401 -14.429 -0.028
Fe(OH)2+ 1.539e-015 1.442e-015 -14.813 -14.841 -0.028
FeOH+2 3.810e-020 2.937e-020 -19.419 -19.532 -0.113
FeSO4+ 1.341e-025 1.256e-025 -24.873 -24.901 -0.028
Fe+3 5.252e-026 3.069e-026 -25.280 -25.513 -0.233
Fe(SO4)2- 1.095e-027 1.026e-027 -26.960 -26.989 -0.028
FeCl+2 5.629e-028 4.339e-028 -27.250 -27.363 -0.113
FeCl2+ 9.686e-031 9.076e-031 -30.014 -30.042 -0.028
FeHSO4+2 2.943e-033 2.269e-033 -32.531 -32.644 -0.113
FeCl3 4.246e-035 4.250e-035 -34.372 -34.372 0.000
Fe2(OH)2+4 6.575e-038 2.322e-038 -37.182 -37.634 -0.452
Fe3(OH)4+5 0.000e+000 0.000e+000 -49.449 -50.155 -0.706
H(0) 2.414e-011
H2 1.207e-011 1.208e-011 -10.918 -10.918 0.000
Na 5.000e-004
Na+ 4.988e-004 4.677e-004 -3.302 -3.330 -0.028
NaSO4- 9.340e-007 8.752e-007 -6.030 -6.058 -0.028
NaHCO3 1.865e-007 1.867e-007 -6.729 -6.729 0.000
NaCO3- 4.587e-008 4.298e-008 -7.338 -7.367 -0.028
NaOH 4.577e-010 4.581e-010 -9.339 -9.339 0.000
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -70.545 -70.544 0.000
S(-2) 1.075e-009
HS- 1.019e-009 9.540e-010 -8.992 -9.020 -0.029
H2S 5.621e-011 5.626e-011 -10.250 -10.250 0.000
S-2 2.207e-014 1.708e-014 -13.656 -13.767 -0.111
Fe(HS)2 5.043e-018 5.047e-018 -17.297 -17.297 0.000
Fe(HS)3- 5.596e-025 5.243e-025 -24.252 -24.280 -0.028
S(6) 5.333e-004
SO4-2 4.824e-004 3.734e-004 -3.317 -3.428 -0.111
CaSO4 4.996e-005 5.000e-005 -4.301 -4.301 0.000
NaSO4- 9.340e-007 8.752e-007 -6.030 -6.058 -0.028
FeSO4 4.129e-010 4.132e-010 -9.384 -9.384 0.000
HSO4- 2.613e-010 2.449e-010 -9.583 -9.611 -0.028
CaHSO4+ 2.108e-012 1.976e-012 -11.676 -11.704 -0.028
FeHSO4+ 1.955e-017 1.832e-017 -16.709 -16.737 -0.028
FeSO4+ 1.341e-025 1.256e-025 -24.873 -24.901 -0.028
Fe(SO4)2- 1.095e-027 1.026e-027 -26.960 -26.989 -0.028
FeHSO4+2 2.943e-033 2.269e-033 -32.531 -32.644 -0.113
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -2.24 -6.60 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -8.79 -11.65 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
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 -2.02 -6.60 -4.58 CaSO4:2H2O
H2(g) -7.77 -10.92 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.25 -10.25 -1.00 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 -9.42 -11.63 -2.21 FeSO4:7H2O
O2(g) -67.65 -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. Irreversible reaction defined in simulation 1.
5.000e-003 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00000
NaCl 0.50000
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
Calcite 0.00 -8.48 -8.48 1.000e+001 9.997e+000 -2.937e-003
CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.000e+001 2.395e-003
Goethite 0.00 -1.00 -1.00 1.000e+001 1.000e+001 1.333e-003
Gypsum -1.06 -5.64 -4.58 0.000e+000 0 0.000e+000
Pyrite -0.00 -18.48 -18.48 1.000e+001 9.999e+000 -1.333e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 5.424e-004 5.424e-004
Ca 2.937e-003 2.937e-003
Cl 2.500e-003 2.500e-003
Fe 2.124e-008 2.124e-008
Na 2.500e-003 2.500e-003
S 2.667e-003 2.667e-003
----------------------------Description of solution----------------------------
pH = 7.982 Charge balance
pe = -3.970 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 855
Density (g/cm3) = 0.99756
Activity of water = 1.000
Ionic strength = 1.210e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 5.415e-004
Total CO2 (mol/kg) = 5.424e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110111e+002
Total O = 5.551757e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.077e-006 9.604e-007 -5.968 -6.018 -0.050
H+ 1.149e-008 1.042e-008 -7.940 -7.982 -0.042
H2O 5.551e+001 9.998e-001 1.744 -0.000 0.000
C(-4) 2.129e-013
CH4 2.129e-013 2.135e-013 -12.672 -12.671 0.001
C(4) 5.424e-004
HCO3- 5.118e-004 4.594e-004 -3.291 -3.338 -0.047
CO2 1.074e-005 1.077e-005 -4.969 -4.968 0.001
CaHCO3+ 1.046e-005 9.392e-006 -4.980 -5.027 -0.047
CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001
CO3-2 3.184e-006 2.067e-006 -5.497 -5.685 -0.188
NaHCO3 5.724e-007 5.740e-007 -6.242 -6.241 0.001
NaCO3- 9.566e-008 8.553e-008 -7.019 -7.068 -0.049
FeHCO3+ 5.691e-010 5.088e-010 -9.245 -9.293 -0.049
FeCO3 5.477e-010 5.493e-010 -9.261 -9.260 0.001
Ca 2.937e-003
Ca+2 2.469e-003 1.602e-003 -2.607 -2.795 -0.188
CaSO4 4.520e-004 4.532e-004 -3.345 -3.344 0.001
CaHCO3+ 1.046e-005 9.392e-006 -4.980 -5.027 -0.047
CaCO3 5.549e-006 5.565e-006 -5.256 -5.255 0.001
CaOH+ 2.854e-008 2.551e-008 -7.545 -7.593 -0.049
CaHSO4+ 3.095e-011 2.767e-011 -10.509 -10.558 -0.049
Cl 2.500e-003
Cl- 2.500e-003 2.230e-003 -2.602 -2.652 -0.050
FeCl+ 3.814e-011 3.410e-011 -10.419 -10.467 -0.049
FeCl+2 1.194e-026 7.627e-027 -25.923 -26.118 -0.194
FeCl2+ 8.499e-029 7.599e-029 -28.071 -28.119 -0.049
FeCl3 1.690e-032 1.695e-032 -31.772 -31.771 0.001
Fe(2) 2.124e-008
Fe+2 1.693e-008 1.108e-008 -7.771 -7.956 -0.184
FeSO4 2.784e-009 2.792e-009 -8.555 -8.554 0.001
FeHCO3+ 5.691e-010 5.088e-010 -9.245 -9.293 -0.049
FeCO3 5.477e-010 5.493e-010 -9.261 -9.260 0.001
FeOH+ 3.758e-010 3.360e-010 -9.425 -9.474 -0.049
FeCl+ 3.814e-011 3.410e-011 -10.419 -10.467 -0.049
FeHSO4+ 2.139e-016 1.913e-016 -15.670 -15.718 -0.049
Fe(HS)2 2.796e-018 2.804e-018 -17.553 -17.552 0.001
Fe(HS)3- 1.820e-025 1.627e-025 -24.740 -24.789 -0.049
Fe(3) 3.265e-014
Fe(OH)3 2.746e-014 2.754e-014 -13.561 -13.560 0.001
Fe(OH)4- 2.695e-015 2.409e-015 -14.569 -14.618 -0.049
Fe(OH)2+ 2.492e-015 2.228e-015 -14.603 -14.652 -0.049
FeOH+2 1.098e-019 7.014e-020 -18.960 -19.154 -0.194
FeSO4+ 1.968e-024 1.760e-024 -23.706 -23.755 -0.049
Fe+3 2.720e-025 1.132e-025 -24.566 -24.946 -0.381
Fe(SO4)2- 6.105e-026 5.458e-026 -25.214 -25.263 -0.049
FeCl+2 1.194e-026 7.627e-027 -25.923 -26.118 -0.194
FeCl2+ 8.499e-029 7.599e-029 -28.071 -28.119 -0.049
FeHSO4+2 7.686e-032 4.911e-032 -31.114 -31.309 -0.194
FeCl3 1.690e-032 1.695e-032 -31.772 -31.771 0.001
Fe2(OH)2+4 7.941e-037 1.324e-037 -36.100 -36.878 -0.778
Fe3(OH)4+5 0.000e+000 0.000e+000 -47.995 -49.210 -1.216
H(0) 1.338e-011
H2 6.691e-012 6.710e-012 -11.174 -11.173 0.001
Na 2.500e-003
Na+ 2.482e-003 2.222e-003 -2.605 -2.653 -0.048
NaSO4- 1.766e-005 1.579e-005 -4.753 -4.802 -0.049
NaHCO3 5.724e-007 5.740e-007 -6.242 -6.241 0.001
NaCO3- 9.566e-008 8.553e-008 -7.019 -7.068 -0.049
NaOH 1.404e-009 1.408e-009 -8.853 -8.851 0.001
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -70.035 -70.034 0.001
S(-2) 6.460e-010
HS- 5.976e-010 5.329e-010 -9.224 -9.273 -0.050
H2S 4.843e-011 4.856e-011 -10.315 -10.314 0.001
S-2 9.562e-015 6.176e-015 -14.019 -14.209 -0.190
Fe(HS)2 2.796e-018 2.804e-018 -17.553 -17.552 0.001
Fe(HS)3- 1.820e-025 1.627e-025 -24.740 -24.789 -0.049
S(6) 2.667e-003
SO4-2 2.197e-003 1.418e-003 -2.658 -2.848 -0.190
CaSO4 4.520e-004 4.532e-004 -3.345 -3.344 0.001
NaSO4- 1.766e-005 1.579e-005 -4.753 -4.802 -0.049
FeSO4 2.784e-009 2.792e-009 -8.555 -8.554 0.001
HSO4- 1.606e-009 1.436e-009 -8.794 -8.843 -0.049
CaHSO4+ 3.095e-011 2.767e-011 -10.509 -10.558 -0.049
FeHSO4+ 2.139e-016 1.913e-016 -15.670 -15.718 -0.049
FeSO4+ 1.968e-024 1.760e-024 -23.706 -23.755 -0.049
Fe(SO4)2- 6.105e-026 5.458e-026 -25.214 -25.263 -0.049
FeHSO4+2 7.686e-032 4.911e-032 -31.114 -31.309 -0.194
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.28 -5.64 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -9.81 -12.67 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.33 -9.25 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -1.06 -5.64 -4.58 CaSO4:2H2O
H2(g) -8.02 -11.17 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.32 -10.31 -1.00 H2S
Halite -6.89 -5.30 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.60 -9.25 -4.65 FeS
Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O
O2(g) -67.14 -70.03 -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. Irreversible reaction defined in simulation 1.
1.000e-002 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00000
NaCl 0.50000
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
Calcite 0.00 -8.48 -8.48 1.000e+001 9.994e+000 -5.559e-003
CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.001e+001 5.105e-003
Goethite -0.00 -1.00 -1.00 1.000e+001 1.000e+001 2.667e-003
Gypsum -0.65 -5.23 -4.58 0.000e+000 0 0.000e+000
Pyrite 0.00 -18.48 -18.48 1.000e+001 9.997e+000 -2.667e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 4.540e-004 4.540e-004
Ca 5.560e-003 5.559e-003
Cl 5.000e-003 5.000e-003
Fe 3.429e-008 3.429e-008
Na 5.000e-003 5.000e-003
S 5.333e-003 5.333e-003
----------------------------Description of solution----------------------------
pH = 7.884 Charge balance
pe = -3.817 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 1527
Density (g/cm3) = 0.99802
Activity of water = 1.000
Ionic strength = 2.218e-002
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = 4.522e-004
Total CO2 (mol/kg) = 4.540e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110098e+002
Total O = 5.552735e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 8.898e-007 7.665e-007 -6.051 -6.115 -0.065
H+ 1.474e-008 1.306e-008 -7.832 -7.884 -0.053
H2O 5.551e+001 9.997e-001 1.744 -0.000 0.000
C(-4) 7.696e-014
CH4 7.696e-014 7.735e-014 -13.114 -13.112 0.002
C(4) 4.540e-004
HCO3- 4.210e-004 3.666e-004 -3.376 -3.436 -0.060
CaHCO3+ 1.351e-005 1.177e-005 -4.869 -4.929 -0.060
CO2 1.071e-005 1.077e-005 -4.970 -4.968 0.002
CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002
CO3-2 2.289e-006 1.317e-006 -5.640 -5.880 -0.240
NaHCO3 8.791e-007 8.836e-007 -6.056 -6.054 0.002
NaCO3- 1.214e-007 1.051e-007 -6.916 -6.978 -0.063
FeHCO3+ 6.487e-010 5.616e-010 -9.188 -9.251 -0.063
FeCO3 4.814e-010 4.839e-010 -9.317 -9.315 0.002
Ca 5.560e-003
Ca+2 4.373e-003 2.515e-003 -2.359 -2.599 -0.240
CaSO4 1.168e-003 1.174e-003 -2.933 -2.930 0.002
CaHCO3+ 1.351e-005 1.177e-005 -4.869 -4.929 -0.060
CaCO3 5.536e-006 5.565e-006 -5.257 -5.255 0.002
CaOH+ 3.692e-008 3.196e-008 -7.433 -7.495 -0.063
CaHSO4+ 1.037e-010 8.977e-011 -9.984 -10.047 -0.063
Cl 5.000e-003
Cl- 5.000e-003 4.311e-003 -2.301 -2.365 -0.064
FeCl+ 1.053e-010 9.114e-011 -9.978 -10.040 -0.063
FeCl+2 5.162e-026 2.899e-026 -25.287 -25.538 -0.251
FeCl2+ 6.449e-028 5.583e-028 -27.191 -27.253 -0.063
FeCl3 2.394e-031 2.406e-031 -30.621 -30.619 0.002
Fe(2) 3.429e-008
Fe+2 2.629e-008 1.532e-008 -7.580 -7.815 -0.235
FeSO4 6.337e-009 6.369e-009 -8.198 -8.196 0.002
FeHCO3+ 6.487e-010 5.616e-010 -9.188 -9.251 -0.063
FeCO3 4.814e-010 4.839e-010 -9.317 -9.315 0.002
FeOH+ 4.284e-010 3.708e-010 -9.368 -9.431 -0.063
FeCl+ 1.053e-010 9.114e-011 -9.978 -10.040 -0.063
FeHSO4+ 6.314e-016 5.466e-016 -15.200 -15.262 -0.063
Fe(HS)2 2.164e-018 2.175e-018 -17.665 -17.663 0.002
Fe(HS)3- 1.092e-025 9.454e-026 -24.962 -25.024 -0.063
Fe(3) 3.284e-014
Fe(OH)3 2.739e-014 2.753e-014 -13.562 -13.560 0.002
Fe(OH)2+ 3.224e-015 2.791e-015 -14.492 -14.554 -0.063
Fe(OH)4- 2.221e-015 1.923e-015 -14.653 -14.716 -0.063
FeOH+2 1.960e-019 1.101e-019 -18.708 -18.958 -0.251
FeSO4+ 6.596e-024 5.710e-024 -23.181 -23.243 -0.063
Fe+3 6.635e-025 2.227e-025 -24.178 -24.652 -0.474
Fe(SO4)2- 3.374e-025 2.921e-025 -24.472 -24.534 -0.063
FeCl+2 5.162e-026 2.899e-026 -25.287 -25.538 -0.251
FeCl2+ 6.449e-028 5.583e-028 -27.191 -27.253 -0.063
FeHSO4+2 3.555e-031 1.996e-031 -30.449 -30.700 -0.251
FeCl3 2.394e-031 2.406e-031 -30.621 -30.619 0.002
Fe2(OH)2+4 3.279e-036 3.263e-037 -35.484 -36.486 -1.002
Fe3(OH)4+5 0.000e+000 0.000e+000 -47.155 -48.721 -1.566
H(0) 1.036e-011
H2 5.179e-012 5.205e-012 -11.286 -11.284 0.002
Na 5.000e-003
Na+ 4.941e-003 4.286e-003 -2.306 -2.368 -0.062
NaSO4- 5.802e-005 5.023e-005 -4.236 -4.299 -0.063
NaHCO3 8.791e-007 8.836e-007 -6.056 -6.054 0.002
NaCO3- 1.214e-007 1.051e-007 -6.916 -6.978 -0.063
NaOH 2.157e-009 2.168e-009 -8.666 -8.664 0.002
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -69.815 -69.813 0.002
S(-2) 5.087e-010
HS- 4.634e-010 3.992e-010 -9.334 -9.399 -0.065
H2S 4.533e-011 4.557e-011 -10.344 -10.341 0.002
S-2 6.474e-015 3.693e-015 -14.189 -14.433 -0.244
Fe(HS)2 2.164e-018 2.175e-018 -17.665 -17.663 0.002
Fe(HS)3- 1.092e-025 9.454e-026 -24.962 -25.024 -0.063
S(6) 5.333e-003
SO4-2 4.108e-003 2.338e-003 -2.386 -2.631 -0.245
CaSO4 1.168e-003 1.174e-003 -2.933 -2.930 0.002
NaSO4- 5.802e-005 5.023e-005 -4.236 -4.299 -0.063
FeSO4 6.337e-009 6.369e-009 -8.198 -8.196 0.002
HSO4- 3.429e-009 2.968e-009 -8.465 -8.527 -0.063
CaHSO4+ 1.037e-010 8.977e-011 -9.984 -10.047 -0.063
FeHSO4+ 6.314e-016 5.466e-016 -15.200 -15.262 -0.063
FeSO4+ 6.596e-024 5.710e-024 -23.181 -23.243 -0.063
Fe(SO4)2- 3.374e-025 2.921e-025 -24.472 -24.534 -0.063
FeHSO4+2 3.555e-031 1.996e-031 -30.449 -30.700 -0.251
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.87 -5.23 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.25 -13.11 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.41 -9.33 -3.92 FeS
Goethite -0.00 -1.00 -1.00 FeOOH
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O
H2(g) -8.13 -11.28 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.34 -10.34 -1.00 H2S
Halite -6.32 -4.73 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.68 -9.33 -4.65 FeS
Melanterite -8.24 -10.45 -2.21 FeSO4:7H2O
O2(g) -66.92 -69.81 -2.89 O2
Pyrite 0.00 -18.48 -18.48 FeS2
Siderite -2.81 -13.70 -10.89 FeCO3
Sulfur -7.09 -2.21 4.88 S
Reaction step 5.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 1.
3.000e-002 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00000
NaCl 0.50000
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
Calcite 0.00 -8.48 -8.48 1.000e+001 9.984e+000 -1.618e-002
CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.002e+001 1.582e-002
Goethite 0.00 -1.00 -1.00 1.000e+001 1.001e+001 8.000e-003
Gypsum -0.03 -4.61 -4.58 0.000e+000 0 0.000e+000
Pyrite -0.00 -18.48 -18.48 1.000e+001 9.992e+000 -8.000e-003
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.535e-004 3.534e-004
Ca 1.618e-002 1.618e-002
Cl 1.500e-002 1.500e-002
Fe 7.979e-008 7.979e-008
Na 1.500e-002 1.500e-002
S 1.600e-002 1.600e-002
----------------------------Description of solution----------------------------
pH = 7.730 Charge balance
pe = -3.580 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 3870
Density (g/cm3) = 0.99989
Activity of water = 0.999
Ionic strength = 5.955e-002
Mass of water (kg) = 9.999e-001
Total alkalinity (eq/kg) = 3.507e-004
Total CO2 (mol/kg) = 3.535e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.016e-010
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110044e+002
Total O = 5.556710e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 6.713e-007 5.368e-007 -6.173 -6.270 -0.097
H+ 2.200e-008 1.863e-008 -7.658 -7.730 -0.072
H2O 5.551e+001 9.990e-001 1.744 -0.000 0.000
C(-4) 1.669e-014
CH4 1.669e-014 1.693e-014 -13.777 -13.771 0.006
C(4) 3.535e-004
HCO3- 3.135e-004 2.568e-004 -3.504 -3.590 -0.087
CaHCO3+ 2.050e-005 1.679e-005 -4.688 -4.775 -0.087
CO2 1.062e-005 1.077e-005 -4.974 -4.968 0.006
CaCO3 5.489e-006 5.565e-006 -5.261 -5.255 0.006
NaHCO3 1.697e-006 1.721e-006 -5.770 -5.764 0.006
CO3-2 1.437e-006 6.464e-007 -5.843 -6.190 -0.347
NaCO3- 1.768e-007 1.434e-007 -6.753 -6.843 -0.091
FeHCO3+ 8.172e-010 6.630e-010 -9.088 -9.178 -0.091
FeCO3 3.949e-010 4.003e-010 -9.404 -9.398 0.006
Ca 1.618e-002
Ca+2 1.135e-002 5.125e-003 -1.945 -2.290 -0.345
CaSO4 4.805e-003 4.871e-003 -2.318 -2.312 0.006
CaHCO3+ 2.050e-005 1.679e-005 -4.688 -4.775 -0.087
CaCO3 5.489e-006 5.565e-006 -5.261 -5.255 0.006
CaOH+ 5.622e-008 4.561e-008 -7.250 -7.341 -0.091
CaHSO4+ 6.553e-010 5.316e-010 -9.184 -9.274 -0.091
Cl 1.500e-002
Cl- 1.500e-002 1.202e-002 -1.824 -1.920 -0.096
FeCl+ 5.281e-010 4.285e-010 -9.277 -9.368 -0.091
FeCl+2 5.429e-025 2.352e-025 -24.265 -24.629 -0.363
FeCl2+ 1.557e-026 1.263e-026 -25.808 -25.899 -0.091
FeCl3 1.498e-029 1.518e-029 -28.825 -28.819 0.006
Fe(2) 7.979e-008
Fe+2 5.594e-008 2.582e-008 -7.252 -7.588 -0.336
FeSO4 2.157e-008 2.187e-008 -7.666 -7.660 0.006
FeHCO3+ 8.172e-010 6.630e-010 -9.088 -9.178 -0.091
FeOH+ 5.397e-010 4.378e-010 -9.268 -9.359 -0.091
FeCl+ 5.281e-010 4.285e-010 -9.277 -9.368 -0.091
FeCO3 3.949e-010 4.003e-010 -9.404 -9.398 0.006
FeHSO4+ 3.301e-015 2.678e-015 -14.481 -14.572 -0.091
Fe(HS)2 1.467e-018 1.487e-018 -17.834 -17.828 0.006
Fe(HS)3- 5.074e-026 4.116e-026 -25.295 -25.385 -0.091
Fe(3) 3.371e-014
Fe(OH)3 2.714e-014 2.752e-014 -13.566 -13.560 0.006
Fe(OH)2+ 4.909e-015 3.983e-015 -14.309 -14.400 -0.091
Fe(OH)4- 1.659e-015 1.346e-015 -14.780 -14.871 -0.091
FeOH+2 5.177e-019 2.243e-019 -18.286 -18.649 -0.363
FeSO4+ 4.171e-023 3.384e-023 -22.380 -22.471 -0.091
Fe(SO4)2- 4.347e-024 3.527e-024 -23.362 -23.453 -0.091
Fe+3 2.894e-024 6.479e-025 -23.539 -24.188 -0.650
FeCl+2 5.429e-025 2.352e-025 -24.265 -24.629 -0.363
FeCl2+ 1.557e-026 1.263e-026 -25.808 -25.899 -0.091
FeCl3 1.498e-029 1.518e-029 -28.825 -28.819 0.006
FeHSO4+2 3.896e-030 1.688e-030 -29.409 -29.773 -0.363
Fe2(OH)2+4 3.843e-035 1.354e-036 -34.415 -35.868 -1.453
Fe3(OH)4+5 0.000e+000 0.000e+000 -45.678 -47.948 -2.270
H(0) 7.021e-012
H2 3.511e-012 3.559e-012 -11.455 -11.449 0.006
Na 1.500e-002
Na+ 1.465e-002 1.192e-002 -1.834 -1.924 -0.090
NaSO4- 3.506e-004 2.845e-004 -3.455 -3.546 -0.091
NaHCO3 1.697e-006 1.721e-006 -5.770 -5.764 0.006
NaCO3- 1.768e-007 1.434e-007 -6.753 -6.843 -0.091
NaOH 4.164e-009 4.222e-009 -8.380 -8.375 0.006
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -69.489 -69.484 0.006
S(-2) 3.587e-010
HS- 3.179e-010 2.542e-010 -9.498 -9.595 -0.097
H2S 4.084e-011 4.141e-011 -10.389 -10.383 0.006
S-2 3.732e-015 1.648e-015 -14.428 -14.783 -0.355
Fe(HS)2 1.467e-018 1.487e-018 -17.834 -17.828 0.006
Fe(HS)3- 5.074e-026 4.116e-026 -25.295 -25.385 -0.091
S(6) 1.600e-002
SO4-2 1.085e-002 4.763e-003 -1.965 -2.322 -0.357
CaSO4 4.805e-003 4.871e-003 -2.318 -2.312 0.006
NaSO4- 3.506e-004 2.845e-004 -3.455 -3.546 -0.091
FeSO4 2.157e-008 2.187e-008 -7.666 -7.660 0.006
HSO4- 1.063e-008 8.628e-009 -7.973 -8.064 -0.091
CaHSO4+ 6.553e-010 5.316e-010 -9.184 -9.274 -0.091
FeHSO4+ 3.301e-015 2.678e-015 -14.481 -14.572 -0.091
FeSO4+ 4.171e-023 3.384e-023 -22.380 -22.471 -0.091
Fe(SO4)2- 4.347e-024 3.527e-024 -23.362 -23.453 -0.091
FeHSO4+2 3.896e-030 1.688e-030 -29.409 -29.773 -0.363
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.25 -4.61 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.91 -13.77 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
FeS(ppt) -5.54 -9.45 -3.92 FeS
Goethite 0.00 -1.00 -1.00 FeOOH
Gypsum -0.03 -4.61 -4.58 CaSO4:2H2O
H2(g) -8.30 -11.45 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.39 -10.38 -1.00 H2S
Halite -5.43 -3.84 1.58 NaCl
Hematite 2.01 -2.00 -4.01 Fe2O3
Mackinawite -4.81 -9.45 -4.65 FeS
Melanterite -7.70 -9.91 -2.21 FeSO4:7H2O
O2(g) -66.59 -69.48 -2.89 O2
Pyrite -0.00 -18.48 -18.48 FeS2
Siderite -2.89 -13.78 -10.89 FeCO3
Sulfur -6.97 -2.08 4.88 S
Reaction step 6.
Using solution 1. PURE WATER
Using pure phase assemblage 1.
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 1.
5.000e-002 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00000
NaCl 0.50000
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
Calcite 0.00 -8.48 -8.48 1.000e+001 9.973e+000 -2.684e-002
CO2(g) -3.50 -4.97 -1.47 1.000e+001 1.003e+001 2.649e-002
Goethite 0.00 -1.00 -1.00 1.000e+001 1.001e+001 1.333e-002
Gypsum 0.00 -4.58 -4.58 0.000e+000 9.002e-003 9.002e-003
Pyrite -0.00 -18.48 -18.48 1.000e+001 9.987e+000 -1.333e-002
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.526e-004 3.524e-004
Ca 1.785e-002 1.784e-002
Cl 2.501e-002 2.500e-002
Fe 8.735e-008 8.732e-008
Na 2.501e-002 2.500e-002
S 1.767e-002 1.766e-002
----------------------------Description of solution----------------------------
pH = 7.719 Charge balance
pe = -3.565 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 5116
Density (g/cm3) = 1.00052
Activity of water = 0.999
Ionic strength = 7.432e-002
Mass of water (kg) = 9.996e-001
Total alkalinity (eq/kg) = 3.499e-004
Total CO2 (mol/kg) = 3.526e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = -4.778e-011
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109631e+002
Total O = 5.555309e+001
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 6.681e-007 5.237e-007 -6.175 -6.281 -0.106
H+ 2.279e-008 1.909e-008 -7.642 -7.719 -0.077
H2O 5.551e+001 9.986e-001 1.744 -0.001 0.000
C(-4) 1.534e-014
CH4 1.534e-014 1.561e-014 -13.814 -13.807 0.007
C(4) 3.526e-004
HCO3- 3.108e-004 2.505e-004 -3.508 -3.601 -0.094
CaHCO3+ 2.134e-005 1.720e-005 -4.671 -4.764 -0.094
CO2 1.058e-005 1.077e-005 -4.975 -4.968 0.007
CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007
NaHCO3 2.706e-006 2.752e-006 -5.568 -5.560 0.007
CO3-2 1.458e-006 6.155e-007 -5.836 -6.211 -0.374
NaCO3- 2.804e-007 2.239e-007 -6.552 -6.650 -0.098
FeHCO3+ 8.424e-010 6.727e-010 -9.074 -9.172 -0.098
FeCO3 3.897e-010 3.964e-010 -9.409 -9.402 0.007
Ca 1.785e-002
Ca+2 1.266e-002 5.382e-003 -1.898 -2.269 -0.371
CaSO4 5.162e-003 5.251e-003 -2.287 -2.280 0.007
CaHCO3+ 2.134e-005 1.720e-005 -4.671 -4.764 -0.094
CaCO3 5.470e-006 5.565e-006 -5.262 -5.255 0.007
CaOH+ 5.853e-008 4.673e-008 -7.233 -7.330 -0.098
CaHSO4+ 7.355e-010 5.872e-010 -9.133 -9.231 -0.098
Cl 2.501e-002
Cl- 2.501e-002 1.966e-002 -1.602 -1.706 -0.105
FeCl+ 9.125e-010 7.286e-010 -9.040 -9.138 -0.098
FeCl+2 1.019e-024 4.140e-025 -23.992 -24.383 -0.391
FeCl2+ 4.553e-026 3.635e-026 -25.342 -25.439 -0.098
FeCl3 7.025e-029 7.146e-029 -28.153 -28.146 0.007
Fe(2) 8.735e-008
Fe+2 6.170e-008 2.685e-008 -7.210 -7.571 -0.361
FeSO4 2.295e-008 2.335e-008 -7.639 -7.632 0.007
FeCl+ 9.125e-010 7.286e-010 -9.040 -9.138 -0.098
FeHCO3+ 8.424e-010 6.727e-010 -9.074 -9.172 -0.098
FeOH+ 5.563e-010 4.442e-010 -9.255 -9.352 -0.098
FeCO3 3.897e-010 3.964e-010 -9.409 -9.402 0.007
FeHSO4+ 3.669e-015 2.930e-015 -14.435 -14.533 -0.098
Fe(HS)2 1.432e-018 1.457e-018 -17.844 -17.837 0.007
Fe(HS)3- 4.903e-026 3.915e-026 -25.310 -25.407 -0.098
Fe(3) 3.379e-014
Fe(OH)3 2.704e-014 2.750e-014 -13.568 -13.561 0.007
Fe(OH)2+ 5.111e-015 4.081e-015 -14.291 -14.389 -0.098
Fe(OH)4- 1.644e-015 1.312e-015 -14.784 -14.882 -0.098
FeOH+2 5.796e-019 2.356e-019 -18.237 -18.628 -0.391
FeSO4+ 4.683e-023 3.739e-023 -22.329 -22.427 -0.098
Fe(SO4)2- 5.010e-024 4.000e-024 -23.300 -23.398 -0.098
Fe+3 3.432e-024 6.974e-025 -23.464 -24.156 -0.692
FeCl+2 1.019e-024 4.140e-025 -23.992 -24.383 -0.391
FeCl2+ 4.553e-026 3.635e-026 -25.342 -25.439 -0.098
FeCl3 7.025e-029 7.146e-029 -28.153 -28.146 0.007
FeHSO4+2 4.703e-030 1.911e-030 -29.328 -29.719 -0.391
Fe2(OH)2+4 5.473e-035 1.494e-036 -34.262 -35.826 -1.564
Fe3(OH)4+5 0.000e+000 0.000e+000 -45.451 -47.895 -2.444
H(0) 6.856e-012
H2 3.428e-012 3.487e-012 -11.465 -11.458 0.007
Na 2.501e-002
Na+ 2.441e-002 1.954e-002 -1.612 -1.709 -0.097
NaSO4- 5.997e-004 4.788e-004 -3.222 -3.320 -0.098
NaHCO3 2.706e-006 2.752e-006 -5.568 -5.560 0.007
NaCO3- 2.804e-007 2.239e-007 -6.552 -6.650 -0.098
NaOH 6.639e-009 6.753e-009 -8.178 -8.170 0.007
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -69.474 -69.466 0.007
S(-2) 3.552e-010
HS- 3.148e-010 2.467e-010 -9.502 -9.608 -0.106
H2S 4.048e-011 4.118e-011 -10.393 -10.385 0.007
S-2 3.777e-015 1.561e-015 -14.423 -14.807 -0.384
Fe(HS)2 1.432e-018 1.457e-018 -17.844 -17.837 0.007
Fe(HS)3- 4.903e-026 3.915e-026 -25.310 -25.407 -0.098
S(6) 1.767e-002
SO4-2 1.191e-002 4.890e-003 -1.924 -2.311 -0.387
CaSO4 5.162e-003 5.251e-003 -2.287 -2.280 0.007
NaSO4- 5.997e-004 4.788e-004 -3.222 -3.320 -0.098
FeSO4 2.295e-008 2.335e-008 -7.639 -7.632 0.007
HSO4- 1.137e-008 9.075e-009 -7.944 -8.042 -0.098
CaHSO4+ 7.355e-010 5.872e-010 -9.133 -9.231 -0.098
FeHSO4+ 3.669e-015 2.930e-015 -14.435 -14.533 -0.098
FeSO4+ 4.683e-023 3.739e-023 -22.329 -22.427 -0.098
Fe(SO4)2- 5.010e-024 4.000e-024 -23.300 -23.398 -0.098
FeHSO4+2 4.703e-030 1.911e-030 -29.328 -29.719 -0.391
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.22 -4.58 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -10.95 -13.81 -2.86 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
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 0.00 -4.58 -4.58 CaSO4:2H2O
H2(g) -8.31 -11.46 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -9.39 -10.39 -1.00 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 -7.68 -9.89 -2.21 FeSO4:7H2O
O2(g) -66.57 -69.47 -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.
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End of run.
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