max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-16 08:38:23 +01:00
Code Issues Packages Projects Releases Wiki Activity
iphreeqc/ex5.out
David L Parkhurst faed814e2f New project phreeqcpp 
has test files only now.

Will copy cpp branch here as src

Phreeqc src will be subdirectory of src, like phast




git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@784 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2006-02-16 00:19:14 +00:00

943 lines
44 KiB
Plaintext
Raw Blame History

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 0.05
SELECTED_OUTPUT
file ex5.sel
totals Cl
si Gypsum
equilibrium_phases pyrite goethite calcite CO2(g) gypsum
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
Activity of water = 1.000
Ionic strength = 1.001e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.082e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
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+00 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00
NaCl 0.50
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-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 -3.154e-08
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 9.804e-04 9.804e-04
Ca 4.934e-04 4.934e-04
Fe 2.049e-08 2.049e-08
S 6.308e-08 6.308e-08
----------------------------Description of solution----------------------------
pH = 8.279 Charge balance
pe = -4.943 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.463e-03
Mass of water (kg) = 1.000e-00
Total alkalinity (eq/kg) = 9.867e-04
Total CO2 (mol/kg) = 9.803e-04
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110124e+02
Total O = 5.550867e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.987e-06 1.903e-06 -5.702 -5.720 -0.019
H+ 5.476e-09 5.260e-09 -8.262 -8.279 -0.018
H2O 5.551e+01 1.000e-00 1.744 -0.000 0.000
C(-4) 5.403e-08
CH4 5.403e-08 5.405e-08 -7.267 -7.267 0.000
C(4) 9.803e-04
HCO3- 9.494e-04 9.104e-04 -3.023 -3.041 -0.018
CO2 1.076e-05 1.077e-05 -4.968 -4.968 0.000
CO3-2 9.603e-06 8.117e-06 -5.018 -5.091 -0.073
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000
CaHCO3+ 4.943e-06 4.740e-06 -5.306 -5.324 -0.018
FeCO3 2.600e-09 2.601e-09 -8.585 -8.585 0.000
FeHCO3+ 1.269e-09 1.216e-09 -8.896 -8.915 -0.019
Ca 4.934e-04
Ca+2 4.829e-04 4.081e-04 -3.316 -3.389 -0.073
CaCO3 5.563e-06 5.565e-06 -5.255 -5.255 0.000
CaHCO3+ 4.943e-06 4.740e-06 -5.306 -5.324 -0.018
CaOH+ 1.344e-08 1.288e-08 -7.872 -7.890 -0.019
CaSO4 3.896e-09 3.897e-09 -8.409 -8.409 0.000
CaHSO4+ 1.253e-16 1.201e-16 -15.902 -15.920 -0.019
Fe(2) 2.049e-08
Fe+2 1.578e-08 1.336e-08 -7.802 -7.874 -0.072
FeCO3 2.600e-09 2.601e-09 -8.585 -8.585 0.000
FeHCO3+ 1.269e-09 1.216e-09 -8.896 -8.915 -0.019
FeOH+ 8.381e-10 8.031e-10 -9.077 -9.095 -0.019
FeSO4 1.137e-13 1.137e-13 -12.944 -12.944 0.000
Fe(HS)2 6.287e-17 6.289e-17 -16.202 -16.201 0.000
FeHSO4+ 4.102e-21 3.931e-21 -20.387 -20.406 -0.019
Fe(HS)3- 1.643e-23 1.574e-23 -22.784 -22.803 -0.019
Fe(3) 3.369e-14
Fe(OH)3 2.753e-14 2.754e-14 -13.560 -13.560 0.000
Fe(OH)4- 4.984e-15 4.776e-15 -14.302 -14.321 -0.019
Fe(OH)2+ 1.174e-15 1.124e-15 -14.931 -14.949 -0.019
FeOH+2 2.119e-20 1.786e-20 -19.674 -19.748 -0.074
Fe+3 2.091e-26 1.455e-26 -25.680 -25.837 -0.158
FeSO4+ 7.970e-30 7.637e-30 -29.099 -29.117 -0.019
Fe(SO4)2- 8.346e-36 7.997e-36 -35.079 -35.097 -0.019
FeHSO4+2 1.276e-37 1.076e-37 -36.894 -36.968 -0.074
Fe2(OH)2+4 1.700e-38 8.587e-39 -37.769 -38.066 -0.297
Fe3(OH)4+5 0.000e+00 0.000e+00 -50.232 -50.695 -0.464
H(0) 3.009e-10
H2 1.505e-10 1.505e-10 -9.823 -9.822 0.000
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -72.735 -72.735 0.000
S(-2) 2.505e-09
HS- 2.399e-09 2.298e-09 -8.620 -8.639 -0.019
H2S 1.057e-10 1.057e-10 -9.976 -9.976 0.000
S-2 6.249e-14 5.278e-14 -13.204 -13.278 -0.073
Fe(HS)2 6.287e-17 6.289e-17 -16.202 -16.201 0.000
Fe(HS)3- 1.643e-23 1.574e-23 -22.784 -22.803 -0.019
S(6) 6.057e-08
SO4-2 5.668e-08 4.786e-08 -7.247 -7.320 -0.073
CaSO4 3.896e-09 3.897e-09 -8.409 -8.409 0.000
FeSO4 1.137e-13 1.137e-13 -12.944 -12.944 0.000
HSO4- 2.554e-14 2.448e-14 -13.593 -13.611 -0.019
CaHSO4+ 1.253e-16 1.201e-16 -15.902 -15.920 -0.019
FeHSO4+ 4.102e-21 3.931e-21 -20.387 -20.406 -0.019
FeSO4+ 7.970e-30 7.637e-30 -29.099 -29.117 -0.019
Fe(SO4)2- 8.346e-36 7.997e-36 -35.079 -35.097 -0.019
FeHSO4+2 1.276e-37 1.076e-37 -36.894 -36.968 -0.074
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
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-03 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00
NaCl 0.50
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04
Gypsum -2.02 -6.60 -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 7.859e-04 7.859e-04
Ca 9.277e-04 9.277e-04
Cl 5.000e-04 5.000e-04
Fe 9.939e-09 9.939e-09
Na 5.000e-04 5.000e-04
S 5.333e-04 5.333e-04
----------------------------Description of solution----------------------------
pH = 8.171 Charge balance
pe = -4.287 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 3.591e-03
Mass of water (kg) = 1.000e-00
Total alkalinity (eq/kg) = 7.887e-04
Total CO2 (mol/kg) = 7.859e-04
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 24
Total H = 1.110122e+02
Total O = 5.551018e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.585e-06 1.484e-06 -5.800 -5.829 -0.029
H+ 7.160e-09 6.745e-09 -8.145 -8.171 -0.026
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000
C(-4) 2.240e-12
CH4 2.240e-12 2.242e-12 -11.650 -11.649 0.000
C(4) 7.859e-04
HCO3- 7.565e-04 7.099e-04 -3.121 -3.149 -0.028
CO2 1.076e-05 1.077e-05 -4.968 -4.968 0.000
CaHCO3+ 6.477e-06 6.078e-06 -5.189 -5.216 -0.028
CO3-2 6.364e-06 4.936e-06 -5.196 -5.307 -0.110
CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000
NaHCO3 1.865e-07 1.867e-07 -6.729 -6.729 0.000
NaCO3- 4.587e-08 4.298e-08 -7.338 -7.367 -0.028
FeCO3 7.363e-10 7.369e-10 -9.133 -9.133 0.000
FeHCO3+ 4.715e-10 4.418e-10 -9.327 -9.355 -0.028
Ca 9.277e-04
Ca+2 8.657e-04 6.711e-04 -3.063 -3.173 -0.111
CaSO4 4.996e-05 5.000e-05 -4.301 -4.301 0.000
CaHCO3+ 6.477e-06 6.078e-06 -5.189 -5.216 -0.028
CaCO3 5.560e-06 5.565e-06 -5.255 -5.255 0.000
CaOH+ 1.762e-08 1.651e-08 -7.754 -7.782 -0.028
CaHSO4+ 2.108e-12 1.976e-12 -11.676 -11.704 -0.028
Cl 5.000e-04
Cl- 5.000e-04 4.682e-04 -3.301 -3.330 -0.029
FeCl+ 4.293e-12 4.023e-12 -11.367 -11.396 -0.028
FeCl+2 5.629e-28 4.339e-28 -27.250 -27.363 -0.113
FeCl2+ 9.686e-31 9.076e-31 -30.014 -30.042 -0.028
FeCl3 4.246e-35 4.250e-35 -34.372 -34.372 0.000
Fe(2) 9.939e-09
Fe+2 8.002e-09 6.223e-09 -8.097 -8.206 -0.109
FeCO3 7.363e-10 7.369e-10 -9.133 -9.133 0.000
FeHCO3+ 4.715e-10 4.418e-10 -9.327 -9.355 -0.028
FeSO4 4.129e-10 4.132e-10 -9.384 -9.384 0.000
FeOH+ 3.114e-10 2.918e-10 -9.507 -9.535 -0.028
FeCl+ 4.293e-12 4.023e-12 -11.367 -11.396 -0.028
FeHSO4+ 1.955e-17 1.832e-17 -16.709 -16.737 -0.028
Fe(HS)2 5.043e-18 5.047e-18 -17.297 -17.297 0.000
Fe(HS)3- 5.596e-25 5.243e-25 -24.252 -24.280 -0.028
Fe(3) 3.303e-14
Fe(OH)3 2.752e-14 2.754e-14 -13.560 -13.560 0.000
Fe(OH)4- 3.974e-15 3.724e-15 -14.401 -14.429 -0.028
Fe(OH)2+ 1.539e-15 1.442e-15 -14.813 -14.841 -0.028
FeOH+2 3.810e-20 2.937e-20 -19.419 -19.532 -0.113
FeSO4+ 1.341e-25 1.256e-25 -24.873 -24.901 -0.028
Fe+3 5.252e-26 3.069e-26 -25.280 -25.513 -0.233
Fe(SO4)2- 1.095e-27 1.026e-27 -26.960 -26.989 -0.028
FeCl+2 5.629e-28 4.339e-28 -27.250 -27.363 -0.113
FeCl2+ 9.686e-31 9.076e-31 -30.014 -30.042 -0.028
FeHSO4+2 2.943e-33 2.269e-33 -32.531 -32.644 -0.113
FeCl3 4.246e-35 4.250e-35 -34.372 -34.372 0.000
Fe2(OH)2+4 6.575e-38 2.322e-38 -37.182 -37.634 -0.452
Fe3(OH)4+5 0.000e+00 0.000e+00 -49.449 -50.155 -0.706
H(0) 2.414e-11
H2 1.207e-11 1.208e-11 -10.918 -10.918 0.000
Na 5.000e-04
Na+ 4.988e-04 4.677e-04 -3.302 -3.330 -0.028
NaSO4- 9.340e-07 8.752e-07 -6.030 -6.058 -0.028
NaHCO3 1.865e-07 1.867e-07 -6.729 -6.729 0.000
NaCO3- 4.587e-08 4.298e-08 -7.338 -7.367 -0.028
NaOH 4.577e-10 4.581e-10 -9.339 -9.339 0.000
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.545 -70.544 0.000
S(-2) 1.075e-09
HS- 1.019e-09 9.540e-10 -8.992 -9.020 -0.029
H2S 5.621e-11 5.626e-11 -10.250 -10.250 0.000
S-2 2.207e-14 1.708e-14 -13.656 -13.767 -0.111
Fe(HS)2 5.043e-18 5.047e-18 -17.297 -17.297 0.000
Fe(HS)3- 5.596e-25 5.243e-25 -24.252 -24.280 -0.028
S(6) 5.333e-04
SO4-2 4.824e-04 3.734e-04 -3.317 -3.428 -0.111
CaSO4 4.996e-05 5.000e-05 -4.301 -4.301 0.000
NaSO4- 9.340e-07 8.752e-07 -6.030 -6.058 -0.028
FeSO4 4.129e-10 4.132e-10 -9.384 -9.384 0.000
HSO4- 2.613e-10 2.449e-10 -9.583 -9.611 -0.028
CaHSO4+ 2.108e-12 1.976e-12 -11.676 -11.704 -0.028
FeHSO4+ 1.955e-17 1.832e-17 -16.709 -16.737 -0.028
FeSO4+ 1.341e-25 1.256e-25 -24.873 -24.901 -0.028
Fe(SO4)2- 1.095e-27 1.026e-27 -26.960 -26.989 -0.028
FeHSO4+2 2.943e-33 2.269e-33 -32.531 -32.644 -0.113
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
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-03 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00
NaCl 0.50
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-03
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
Gypsum -1.06 -5.64 -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 5.424e-04 5.424e-04
Ca 2.937e-03 2.937e-03
Cl 2.500e-03 2.500e-03
Fe 2.124e-08 2.124e-08
Na 2.500e-03 2.500e-03
S 2.667e-03 2.667e-03
----------------------------Description of solution----------------------------
pH = 7.982 Charge balance
pe = -3.970 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.210e-02
Mass of water (kg) = 1.000e-00
Total alkalinity (eq/kg) = 5.415e-04
Total CO2 (mol/kg) = 5.424e-04
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26
Total H = 1.110111e+02
Total O = 5.551757e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 1.077e-06 9.604e-07 -5.968 -6.018 -0.050
H+ 1.149e-08 1.042e-08 -7.940 -7.982 -0.042
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000
C(-4) 2.129e-13
CH4 2.129e-13 2.135e-13 -12.672 -12.671 0.001
C(4) 5.424e-04
HCO3- 5.118e-04 4.594e-04 -3.291 -3.338 -0.047
CO2 1.074e-05 1.077e-05 -4.969 -4.968 0.001
CaHCO3+ 1.046e-05 9.392e-06 -4.980 -5.027 -0.047
CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001
CO3-2 3.184e-06 2.067e-06 -5.497 -5.685 -0.188
NaHCO3 5.724e-07 5.740e-07 -6.242 -6.241 0.001
NaCO3- 9.566e-08 8.553e-08 -7.019 -7.068 -0.049
FeHCO3+ 5.691e-10 5.088e-10 -9.245 -9.293 -0.049
FeCO3 5.477e-10 5.493e-10 -9.261 -9.260 0.001
Ca 2.937e-03
Ca+2 2.469e-03 1.602e-03 -2.607 -2.795 -0.188
CaSO4 4.520e-04 4.532e-04 -3.345 -3.344 0.001
CaHCO3+ 1.046e-05 9.392e-06 -4.980 -5.027 -0.047
CaCO3 5.549e-06 5.565e-06 -5.256 -5.255 0.001
CaOH+ 2.854e-08 2.551e-08 -7.545 -7.593 -0.049
CaHSO4+ 3.095e-11 2.767e-11 -10.509 -10.558 -0.049
Cl 2.500e-03
Cl- 2.500e-03 2.230e-03 -2.602 -2.652 -0.050
FeCl+ 3.814e-11 3.410e-11 -10.419 -10.467 -0.049
FeCl+2 1.194e-26 7.627e-27 -25.923 -26.118 -0.194
FeCl2+ 8.499e-29 7.599e-29 -28.071 -28.119 -0.049
FeCl3 1.690e-32 1.695e-32 -31.772 -31.771 0.001
Fe(2) 2.124e-08
Fe+2 1.693e-08 1.108e-08 -7.771 -7.956 -0.184
FeSO4 2.784e-09 2.792e-09 -8.555 -8.554 0.001
FeHCO3+ 5.691e-10 5.088e-10 -9.245 -9.293 -0.049
FeCO3 5.477e-10 5.493e-10 -9.261 -9.260 0.001
FeOH+ 3.758e-10 3.360e-10 -9.425 -9.474 -0.049
FeCl+ 3.814e-11 3.410e-11 -10.419 -10.467 -0.049
FeHSO4+ 2.139e-16 1.913e-16 -15.670 -15.718 -0.049
Fe(HS)2 2.796e-18 2.804e-18 -17.553 -17.552 0.001
Fe(HS)3- 1.820e-25 1.627e-25 -24.740 -24.789 -0.049
Fe(3) 3.265e-14
Fe(OH)3 2.746e-14 2.754e-14 -13.561 -13.560 0.001
Fe(OH)4- 2.695e-15 2.409e-15 -14.569 -14.618 -0.049
Fe(OH)2+ 2.492e-15 2.228e-15 -14.603 -14.652 -0.049
FeOH+2 1.098e-19 7.014e-20 -18.960 -19.154 -0.194
FeSO4+ 1.968e-24 1.760e-24 -23.706 -23.755 -0.049
Fe+3 2.720e-25 1.132e-25 -24.566 -24.946 -0.381
Fe(SO4)2- 6.105e-26 5.458e-26 -25.214 -25.263 -0.049
FeCl+2 1.194e-26 7.627e-27 -25.923 -26.118 -0.194
FeCl2+ 8.499e-29 7.599e-29 -28.071 -28.119 -0.049
FeHSO4+2 7.686e-32 4.911e-32 -31.114 -31.309 -0.194
FeCl3 1.690e-32 1.695e-32 -31.772 -31.771 0.001
Fe2(OH)2+4 7.941e-37 1.324e-37 -36.100 -36.878 -0.778
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.995 -49.210 -1.216
H(0) 1.338e-11
H2 6.691e-12 6.710e-12 -11.174 -11.173 0.001
Na 2.500e-03
Na+ 2.482e-03 2.222e-03 -2.605 -2.653 -0.048
NaSO4- 1.766e-05 1.579e-05 -4.753 -4.802 -0.049
NaHCO3 5.724e-07 5.740e-07 -6.242 -6.241 0.001
NaCO3- 9.566e-08 8.553e-08 -7.019 -7.068 -0.049
NaOH 1.404e-09 1.408e-09 -8.853 -8.851 0.001
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -70.035 -70.034 0.001
S(-2) 6.460e-10
HS- 5.976e-10 5.329e-10 -9.224 -9.273 -0.050
H2S 4.843e-11 4.856e-11 -10.315 -10.314 0.001
S-2 9.562e-15 6.176e-15 -14.019 -14.209 -0.190
Fe(HS)2 2.796e-18 2.804e-18 -17.553 -17.552 0.001
Fe(HS)3- 1.820e-25 1.627e-25 -24.740 -24.789 -0.049
S(6) 2.667e-03
SO4-2 2.197e-03 1.418e-03 -2.658 -2.848 -0.190
CaSO4 4.520e-04 4.532e-04 -3.345 -3.344 0.001
NaSO4- 1.766e-05 1.579e-05 -4.753 -4.802 -0.049
FeSO4 2.784e-09 2.792e-09 -8.555 -8.554 0.001
HSO4- 1.606e-09 1.436e-09 -8.794 -8.843 -0.049
CaHSO4+ 3.095e-11 2.767e-11 -10.509 -10.558 -0.049
FeHSO4+ 2.139e-16 1.913e-16 -15.670 -15.718 -0.049
FeSO4+ 1.968e-24 1.760e-24 -23.706 -23.755 -0.049
Fe(SO4)2- 6.105e-26 5.458e-26 -25.214 -25.263 -0.049
FeHSO4+2 7.686e-32 4.911e-32 -31.114 -31.309 -0.194
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
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-02 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00
NaCl 0.50
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.00 -8.48 -8.48 1.000e+01 9.994e+00 -5.559e-03
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.001e+01 5.105e-03
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-03
Gypsum -0.65 -5.23 -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 4.540e-04 4.540e-04
Ca 5.560e-03 5.559e-03
Cl 5.000e-03 5.000e-03
Fe 3.429e-08 3.429e-08
Na 5.000e-03 5.000e-03
S 5.333e-03 5.333e-03
----------------------------Description of solution----------------------------
pH = 7.884 Charge balance
pe = -3.817 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 2.218e-02
Mass of water (kg) = 1.000e-00
Total alkalinity (eq/kg) = 4.522e-04
Total CO2 (mol/kg) = 4.540e-04
Temperature (deg C) = 25.000
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.110098e+02
Total O = 5.552735e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 8.898e-07 7.665e-07 -6.051 -6.115 -0.065
H+ 1.474e-08 1.306e-08 -7.832 -7.884 -0.053
H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000
C(-4) 7.696e-14
CH4 7.696e-14 7.735e-14 -13.114 -13.112 0.002
C(4) 4.540e-04
HCO3- 4.210e-04 3.666e-04 -3.376 -3.436 -0.060
CaHCO3+ 1.351e-05 1.177e-05 -4.869 -4.929 -0.060
CO2 1.071e-05 1.077e-05 -4.970 -4.968 0.002
CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002
CO3-2 2.289e-06 1.317e-06 -5.640 -5.880 -0.240
NaHCO3 8.791e-07 8.836e-07 -6.056 -6.054 0.002
NaCO3- 1.214e-07 1.051e-07 -6.916 -6.978 -0.063
FeHCO3+ 6.487e-10 5.616e-10 -9.188 -9.251 -0.063
FeCO3 4.814e-10 4.839e-10 -9.317 -9.315 0.002
Ca 5.560e-03
Ca+2 4.373e-03 2.515e-03 -2.359 -2.599 -0.240
CaSO4 1.168e-03 1.174e-03 -2.933 -2.930 0.002
CaHCO3+ 1.351e-05 1.177e-05 -4.869 -4.929 -0.060
CaCO3 5.536e-06 5.565e-06 -5.257 -5.255 0.002
CaOH+ 3.692e-08 3.196e-08 -7.433 -7.495 -0.063
CaHSO4+ 1.037e-10 8.977e-11 -9.984 -10.047 -0.063
Cl 5.000e-03
Cl- 5.000e-03 4.311e-03 -2.301 -2.365 -0.064
FeCl+ 1.053e-10 9.114e-11 -9.978 -10.040 -0.063
FeCl+2 5.162e-26 2.899e-26 -25.287 -25.538 -0.251
FeCl2+ 6.449e-28 5.583e-28 -27.191 -27.253 -0.063
FeCl3 2.394e-31 2.406e-31 -30.621 -30.619 0.002
Fe(2) 3.429e-08
Fe+2 2.629e-08 1.532e-08 -7.580 -7.815 -0.235
FeSO4 6.337e-09 6.369e-09 -8.198 -8.196 0.002
FeHCO3+ 6.487e-10 5.616e-10 -9.188 -9.251 -0.063
FeCO3 4.814e-10 4.839e-10 -9.317 -9.315 0.002
FeOH+ 4.284e-10 3.708e-10 -9.368 -9.431 -0.063
FeCl+ 1.053e-10 9.114e-11 -9.978 -10.040 -0.063
FeHSO4+ 6.314e-16 5.466e-16 -15.200 -15.262 -0.063
Fe(HS)2 2.164e-18 2.175e-18 -17.665 -17.663 0.002
Fe(HS)3- 1.092e-25 9.454e-26 -24.962 -25.024 -0.063
Fe(3) 3.284e-14
Fe(OH)3 2.739e-14 2.753e-14 -13.562 -13.560 0.002
Fe(OH)2+ 3.224e-15 2.791e-15 -14.492 -14.554 -0.063
Fe(OH)4- 2.221e-15 1.923e-15 -14.653 -14.716 -0.063
FeOH+2 1.960e-19 1.101e-19 -18.708 -18.958 -0.251
FeSO4+ 6.596e-24 5.710e-24 -23.181 -23.243 -0.063
Fe+3 6.635e-25 2.227e-25 -24.178 -24.652 -0.474
Fe(SO4)2- 3.374e-25 2.921e-25 -24.472 -24.534 -0.063
FeCl+2 5.162e-26 2.899e-26 -25.287 -25.538 -0.251
FeCl2+ 6.449e-28 5.583e-28 -27.191 -27.253 -0.063
FeHSO4+2 3.555e-31 1.996e-31 -30.449 -30.700 -0.251
FeCl3 2.394e-31 2.406e-31 -30.621 -30.619 0.002
Fe2(OH)2+4 3.279e-36 3.263e-37 -35.484 -36.486 -1.002
Fe3(OH)4+5 0.000e+00 0.000e+00 -47.155 -48.721 -1.566
H(0) 1.036e-11
H2 5.179e-12 5.205e-12 -11.286 -11.284 0.002
Na 5.000e-03
Na+ 4.941e-03 4.286e-03 -2.306 -2.368 -0.062
NaSO4- 5.802e-05 5.023e-05 -4.236 -4.299 -0.063
NaHCO3 8.791e-07 8.836e-07 -6.056 -6.054 0.002
NaCO3- 1.214e-07 1.051e-07 -6.916 -6.978 -0.063
NaOH 2.157e-09 2.168e-09 -8.666 -8.664 0.002
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.815 -69.813 0.002
S(-2) 5.087e-10
HS- 4.634e-10 3.992e-10 -9.334 -9.399 -0.065
H2S 4.533e-11 4.557e-11 -10.344 -10.341 0.002
S-2 6.474e-15 3.693e-15 -14.189 -14.433 -0.244
Fe(HS)2 2.164e-18 2.175e-18 -17.665 -17.663 0.002
Fe(HS)3- 1.092e-25 9.454e-26 -24.962 -25.024 -0.063
S(6) 5.333e-03
SO4-2 4.108e-03 2.338e-03 -2.386 -2.631 -0.245
CaSO4 1.168e-03 1.174e-03 -2.933 -2.930 0.002
NaSO4- 5.802e-05 5.023e-05 -4.236 -4.299 -0.063
FeSO4 6.337e-09 6.369e-09 -8.198 -8.196 0.002
HSO4- 3.429e-09 2.968e-09 -8.465 -8.527 -0.063
CaHSO4+ 1.037e-10 8.977e-11 -9.984 -10.047 -0.063
FeHSO4+ 6.314e-16 5.466e-16 -15.200 -15.262 -0.063
FeSO4+ 6.596e-24 5.710e-24 -23.181 -23.243 -0.063
Fe(SO4)2- 3.374e-25 2.921e-25 -24.472 -24.534 -0.063
FeHSO4+2 3.555e-31 1.996e-31 -30.449 -30.700 -0.251
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
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.
5.000e-02 moles of the following reaction have been added:
Relative
Reactant moles
O2 1.00
NaCl 0.50
Relative
Element moles
Cl 0.50
Na 0.50
O 2.00
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log KT Initial Final Delta
Calcite -0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-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 9.002e-03 9.002e-03
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.526e-04 3.524e-04
Ca 1.785e-02 1.784e-02
Cl 2.501e-02 2.500e-02
Fe 8.735e-08 8.732e-08
Na 2.501e-02 2.500e-02
S 1.767e-02 1.766e-02
----------------------------Description of solution----------------------------
pH = 7.719 Charge balance
pe = -3.565 Adjusted to redox equilibrium
Activity of water = 0.999
Ionic strength = 7.432e-02
Mass of water (kg) = 9.996e-01
Total alkalinity (eq/kg) = 3.499e-04
Total CO2 (mol/kg) = 3.526e-04
Temperature (deg C) = 25.000
Electrical balance (eq) = -4.778e-11
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25
Total H = 1.109631e+02
Total O = 5.555309e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 6.681e-07 5.237e-07 -6.175 -6.281 -0.106
H+ 2.279e-08 1.909e-08 -7.642 -7.719 -0.077
H2O 5.551e+01 9.986e-01 1.744 -0.001 0.000
C(-4) 1.534e-14
CH4 1.534e-14 1.561e-14 -13.814 -13.807 0.007
C(4) 3.526e-04
HCO3- 3.108e-04 2.505e-04 -3.508 -3.601 -0.094
CaHCO3+ 2.134e-05 1.720e-05 -4.671 -4.764 -0.094
CO2 1.058e-05 1.077e-05 -4.975 -4.968 0.007
CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007
NaHCO3 2.706e-06 2.752e-06 -5.568 -5.560 0.007
CO3-2 1.458e-06 6.155e-07 -5.836 -6.211 -0.374
NaCO3- 2.804e-07 2.239e-07 -6.552 -6.650 -0.098
FeHCO3+ 8.424e-10 6.727e-10 -9.074 -9.172 -0.098
FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007
Ca 1.785e-02
Ca+2 1.266e-02 5.382e-03 -1.898 -2.269 -0.371
CaSO4 5.162e-03 5.251e-03 -2.287 -2.280 0.007
CaHCO3+ 2.134e-05 1.720e-05 -4.671 -4.764 -0.094
CaCO3 5.470e-06 5.565e-06 -5.262 -5.255 0.007
CaOH+ 5.853e-08 4.673e-08 -7.233 -7.330 -0.098
CaHSO4+ 7.355e-10 5.872e-10 -9.133 -9.231 -0.098
Cl 2.501e-02
Cl- 2.501e-02 1.966e-02 -1.602 -1.706 -0.105
FeCl+ 9.125e-10 7.286e-10 -9.040 -9.138 -0.098
FeCl+2 1.019e-24 4.140e-25 -23.992 -24.383 -0.391
FeCl2+ 4.553e-26 3.635e-26 -25.342 -25.439 -0.098
FeCl3 7.025e-29 7.146e-29 -28.153 -28.146 0.007
Fe(2) 8.735e-08
Fe+2 6.170e-08 2.685e-08 -7.210 -7.571 -0.361
FeSO4 2.295e-08 2.335e-08 -7.639 -7.632 0.007
FeCl+ 9.125e-10 7.286e-10 -9.040 -9.138 -0.098
FeHCO3+ 8.424e-10 6.727e-10 -9.074 -9.172 -0.098
FeOH+ 5.563e-10 4.442e-10 -9.255 -9.352 -0.098
FeCO3 3.897e-10 3.964e-10 -9.409 -9.402 0.007
FeHSO4+ 3.669e-15 2.930e-15 -14.435 -14.533 -0.098
Fe(HS)2 1.432e-18 1.457e-18 -17.844 -17.837 0.007
Fe(HS)3- 4.903e-26 3.915e-26 -25.310 -25.407 -0.098
Fe(3) 3.379e-14
Fe(OH)3 2.704e-14 2.750e-14 -13.568 -13.561 0.007
Fe(OH)2+ 5.111e-15 4.081e-15 -14.291 -14.389 -0.098
Fe(OH)4- 1.644e-15 1.312e-15 -14.784 -14.882 -0.098
FeOH+2 5.796e-19 2.356e-19 -18.237 -18.628 -0.391
FeSO4+ 4.683e-23 3.739e-23 -22.329 -22.427 -0.098
Fe(SO4)2- 5.010e-24 4.000e-24 -23.300 -23.398 -0.098
Fe+3 3.432e-24 6.974e-25 -23.464 -24.156 -0.692
FeCl+2 1.019e-24 4.140e-25 -23.992 -24.383 -0.391
FeCl2+ 4.553e-26 3.635e-26 -25.342 -25.439 -0.098
FeCl3 7.025e-29 7.146e-29 -28.153 -28.146 0.007
FeHSO4+2 4.703e-30 1.911e-30 -29.328 -29.719 -0.391
Fe2(OH)2+4 5.473e-35 1.494e-36 -34.262 -35.826 -1.564
Fe3(OH)4+5 0.000e+00 0.000e+00 -45.451 -47.895 -2.444
H(0) 6.856e-12
H2 3.428e-12 3.487e-12 -11.465 -11.458 0.007
Na 2.501e-02
Na+ 2.441e-02 1.954e-02 -1.612 -1.709 -0.097
NaSO4- 5.997e-04 4.788e-04 -3.222 -3.320 -0.098
NaHCO3 2.706e-06 2.752e-06 -5.568 -5.560 0.007
NaCO3- 2.804e-07 2.239e-07 -6.552 -6.650 -0.098
NaOH 6.639e-09 6.753e-09 -8.178 -8.170 0.007
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -69.474 -69.466 0.007
S(-2) 3.552e-10
HS- 3.148e-10 2.467e-10 -9.502 -9.608 -0.106
H2S 4.048e-11 4.118e-11 -10.393 -10.385 0.007
S-2 3.777e-15 1.561e-15 -14.423 -14.807 -0.384
Fe(HS)2 1.432e-18 1.457e-18 -17.844 -17.837 0.007
Fe(HS)3- 4.903e-26 3.915e-26 -25.310 -25.407 -0.098
S(6) 1.767e-02
SO4-2 1.191e-02 4.890e-03 -1.924 -2.311 -0.387
CaSO4 5.162e-03 5.251e-03 -2.287 -2.280 0.007
NaSO4- 5.997e-04 4.788e-04 -3.222 -3.320 -0.098
FeSO4 2.295e-08 2.335e-08 -7.639 -7.632 0.007
HSO4- 1.137e-08 9.075e-09 -7.944 -8.042 -0.098
CaHSO4+ 7.355e-10 5.872e-10 -9.133 -9.231 -0.098
FeHSO4+ 3.669e-15 2.930e-15 -14.435 -14.533 -0.098
FeSO4+ 4.683e-23 3.739e-23 -22.329 -22.427 -0.098
Fe(SO4)2- 5.010e-24 4.000e-24 -23.300 -23.398 -0.098
FeHSO4+2 4.703e-30 1.911e-30 -29.328 -29.719 -0.391
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
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.
------------------------------------
-----------
End of run.
-----------
No memory leaks
Reference in New Issue View Git Blame Copy Permalink