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iphreeqc/ex3.out
David L Parkhurst 436985c42a 2012-05-17, latest code, databases. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@6570 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-05-18 17:03:03 +00:00

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Input file: ../examples/ex3
Output file: ex3.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 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
SOLUTION 1 Pure water
pH 7.0
temp 25.0
EQUILIBRIUM_PHASES
CO2(g) -2.0
Calcite 0.0
SAVE solution 1
END
-----
TITLE
-----
Example 3, part A.--Calcite equilibrium at log Pco2 = -2.0 and 25C.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Pure water
-----------------------------Solution composition------------------------------
Elements Molality Moles
Pure water
----------------------------Description of solution----------------------------
pH = 7.000
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99704
Activity of water = 1.000
Ionic strength = 1.002e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.208e-10
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.11
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.003e-07 1.002e-07 -6.999 -6.999 -0.000 -4.11
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Pure water
Using pure phase assemblage 1.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -2.00 -3.46 -1.46 1.000e+01 9.998e+00 -1.993e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.657e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.650e-03 3.650e-03
Ca 1.657e-03 1.657e-03
----------------------------Description of solution----------------------------
pH = 7.292 Charge balance
pe = -1.809 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 308
Density (g/cm3) = 0.99726
Activity of water = 1.000
Ionic strength = 4.858e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.313e-03
Total CO2 (mol/kg) = 3.650e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = -2.208e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110124e+02
Total O = 5.551517e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.116e-07 1.962e-07 -6.674 -6.707 -0.033 -4.04
H+ 5.467e-08 5.109e-08 -7.262 -7.292 -0.029 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.165e-23
CH4 1.165e-23 1.167e-23 -22.933 -22.933 0.000 32.22
C(4) 3.650e-03
HCO3- 3.245e-03 3.017e-03 -2.489 -2.520 -0.032 24.63
CO2 3.462e-04 3.466e-04 -3.461 -3.460 0.000 30.26
CaHCO3+ 4.952e-05 4.604e-05 -4.305 -4.337 -0.032 9.71
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.707e-06 2.770e-06 -5.431 -5.558 -0.127 -3.84
Ca 1.657e-03
Ca+2 1.602e-03 1.196e-03 -2.795 -2.922 -0.127 -18.11
CaHCO3+ 4.952e-05 4.604e-05 -4.305 -4.337 -0.032 9.71
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.187e-09 3.885e-09 -8.378 -8.411 -0.032 (0)
H(0) 1.530e-14
H2 7.651e-15 7.660e-15 -14.116 -14.116 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.149 -64.149 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -20.09 -22.93 -2.84 CH4
CO2(g) -2.00 -3.46 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
H2(g) -11.01 -14.12 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -61.26 -64.15 -2.89 O2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
TITLE Example 3, part B.--Definition of seawater.
SOLUTION 2 Seawater
units ppm
pH 8.22
pe 8.451
density 1.023
temp 25.0
Ca 412.3
Mg 1291.8
Na 10768.0
K 399.1
Si 4.28
Cl 19353.0
Alkalinity 141.682 as HCO3
S(6) 2712.0
END
-----
TITLE
-----
Example 3, part B.--Definition of seawater.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 2. Seawater
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 2.406e-03 2.406e-03
Ca 1.066e-02 1.066e-02
Cl 5.657e-01 5.657e-01
K 1.058e-02 1.058e-02
Mg 5.507e-02 5.507e-02
Na 4.854e-01 4.854e-01
S(6) 2.926e-02 2.926e-02
Si 7.382e-05 7.382e-05
----------------------------Description of solution----------------------------
pH = 8.220
pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 52785
Density (g/cm3) = 1.02327
Activity of water = 0.981
Ionic strength = 6.751e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.191e-03
Total CO2 (mol/kg) = 2.191e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.967e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110147e+02
Total O = 5.563012e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.679e-06 1.631e-06 -5.572 -5.788 -0.215 -2.26
H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.191e-03
HCO3- 1.436e-03 9.698e-04 -2.843 -3.013 -0.171 26.81
NaHCO3 2.810e-04 3.282e-04 -3.551 -3.484 0.068 29.13
MgHCO3+ 2.079e-04 1.553e-04 -3.682 -3.809 -0.127 6.21
MgCO3 8.439e-05 9.858e-05 -4.074 -4.006 0.068 -17.09
NaCO3- 6.368e-05 4.756e-05 -4.196 -4.323 -0.127 1.30
CaHCO3+ 4.404e-05 2.974e-05 -4.356 -4.527 -0.171 10.40
CO3-2 3.630e-05 7.548e-06 -4.440 -5.122 -0.682 -0.76
CaCO3 2.609e-05 3.047e-05 -4.584 -4.516 0.068 -14.60
CO2 1.147e-05 1.340e-05 -4.940 -4.873 0.068 30.26
Ca 1.066e-02
Ca+2 9.613e-03 2.403e-03 -2.017 -2.619 -0.602 -16.71
CaSO4 9.779e-04 1.142e-03 -3.010 -2.942 0.068 7.50
CaHCO3+ 4.404e-05 2.974e-05 -4.356 -4.527 -0.171 10.40
CaCO3 2.609e-05 3.047e-05 -4.584 -4.516 0.068 -14.60
CaOH+ 8.690e-08 6.490e-08 -7.061 -7.188 -0.127 (0)
CaHSO4+ 6.058e-11 4.525e-11 -10.218 -10.344 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.526e-01 -0.247 -0.453 -0.205 18.77
H(0) 5.515e-37
H2 2.757e-37 3.221e-37 -36.560 -36.492 0.068 28.61
K 1.058e-02
K+ 1.041e-02 6.490e-03 -1.982 -2.188 -0.205 9.74
KSO4- 1.632e-04 1.219e-04 -3.787 -3.914 -0.127 (0)
KOH 3.135e-09 3.662e-09 -8.504 -8.436 0.068 (0)
Mg 5.507e-02
Mg+2 4.742e-02 1.369e-02 -1.324 -1.864 -0.540 -20.10
MgSO4 7.342e-03 8.576e-03 -2.134 -2.067 0.068 5.84
MgHCO3+ 2.079e-04 1.553e-04 -3.682 -3.809 -0.127 6.21
MgCO3 8.439e-05 9.858e-05 -4.074 -4.006 0.068 -17.09
MgOH+ 1.083e-05 8.087e-06 -4.965 -5.092 -0.127 (0)
Na 4.854e-01
Na+ 4.790e-01 3.384e-01 -0.320 -0.471 -0.151 -0.58
NaSO4- 6.070e-03 4.534e-03 -2.217 -2.344 -0.127 19.81
NaHCO3 2.810e-04 3.282e-04 -3.551 -3.484 0.068 29.13
NaCO3- 6.368e-05 4.756e-05 -4.196 -4.323 -0.127 1.30
NaOH 4.725e-17 5.519e-17 -16.326 -16.258 0.068 (0)
O(0) 6.614e-20
O2 3.307e-20 3.863e-20 -19.481 -19.413 0.068 30.40
S(6) 2.926e-02
SO4-2 1.470e-02 2.673e-03 -1.833 -2.573 -0.740 18.17
MgSO4 7.342e-03 8.576e-03 -2.134 -2.067 0.068 5.84
NaSO4- 6.070e-03 4.534e-03 -2.217 -2.344 -0.127 19.81
CaSO4 9.779e-04 1.142e-03 -3.010 -2.942 0.068 7.50
KSO4- 1.632e-04 1.219e-04 -3.787 -3.914 -0.127 (0)
HSO4- 2.097e-09 1.566e-09 -8.678 -8.805 -0.127 35.90
CaHSO4+ 6.058e-11 4.525e-11 -10.218 -10.344 -0.127 (0)
Si 7.382e-05
H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.068 52.08
H3SiO4- 2.721e-06 2.033e-06 -5.565 -5.692 -0.127 28.70
H2SiO4-2 7.374e-11 2.295e-11 -10.132 -10.639 -0.507 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.97 -5.19 -4.22 CaSO4
Aragonite 0.59 -7.74 -8.34 CaCO3
Calcite 0.74 -7.74 -8.48 CaCO3
Chalcedony -0.51 -4.06 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.41 -4.87 -1.46 CO2
Dolomite 2.36 -14.73 -17.09 CaMg(CO3)2
Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
H2(g) -33.39 -36.49 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.51 -0.92 1.58 NaCl
O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.08 -4.06 -3.98 SiO2
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.35 -4.06 -2.71 SiO2
Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
TITLE Example 3, part C.--Mix 70% ground water, 30% seawater.
MIX 1
1 0.7
2 0.3
SAVE solution 3
END
-----
TITLE
-----
Example 3, part C.--Mix 70% ground water, 30% seawater.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using mix 1.
Mixture 1.
7.000e-01 Solution 1 Solution after simulation 1.
3.000e-01 Solution 2 Seawater
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.212e-03 3.212e-03
Ca 4.358e-03 4.358e-03
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 1.652e-02 1.652e-02
Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05
----------------------------Description of solution----------------------------
pH = 7.328 Charge balance
pe = -1.708 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18674
Density (g/cm3) = 1.00524
Activity of water = 0.994
Ionic strength = 2.087e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.041e-03
Total CO2 (mol/kg) = 3.212e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 12
Total H = 1.110131e+02
Total O = 5.554966e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.013e-07 2.119e-07 -6.521 -6.674 -0.153 -3.35
H+ 5.906e-08 4.701e-08 -7.229 -7.328 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 5.410e-25
CH4 5.410e-25 5.677e-25 -24.267 -24.246 0.021 32.22
C(4) 3.212e-03
HCO3- 2.602e-03 1.935e-03 -2.585 -2.713 -0.129 25.44
NaHCO3 1.972e-04 2.070e-04 -3.705 -3.684 0.021 29.13
CO2 1.961e-04 2.057e-04 -3.708 -3.687 0.021 30.26
MgHCO3+ 1.508e-04 1.123e-04 -3.822 -3.950 -0.128 5.87
CaHCO3+ 4.190e-05 3.115e-05 -4.378 -4.507 -0.129 10.07
MgCO3 8.708e-06 9.137e-06 -5.060 -5.039 0.021 -17.09
CO3-2 6.315e-06 1.930e-06 -5.200 -5.714 -0.515 -2.32
NaCO3- 5.162e-06 3.844e-06 -5.287 -5.415 -0.128 -1.42
CaCO3 3.900e-06 4.092e-06 -5.409 -5.388 0.021 -14.60
Ca 4.358e-03
Ca+2 3.973e-03 1.262e-03 -2.401 -2.899 -0.498 -17.28
CaSO4 3.391e-04 3.557e-04 -3.470 -3.449 0.021 7.50
CaHCO3+ 4.190e-05 3.115e-05 -4.378 -4.507 -0.129 10.07
CaCO3 3.900e-06 4.092e-06 -5.409 -5.388 0.021 -14.60
CaOH+ 5.947e-09 4.429e-09 -8.226 -8.354 -0.128 (0)
CaHSO4+ 1.476e-10 1.099e-10 -9.831 -9.959 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.150 18.45
H(0) 7.789e-15
H2 3.895e-15 4.086e-15 -14.410 -14.389 0.021 28.61
K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.327e-05 2.478e-05 -4.478 -4.606 -0.128 (0)
KOH 1.555e-10 1.631e-10 -9.808 -9.787 0.021 (0)
Mg 1.652e-02
Mg+2 1.460e-02 4.961e-03 -1.836 -2.304 -0.469 -20.62
MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84
MgHCO3+ 1.508e-04 1.123e-04 -3.822 -3.950 -0.128 5.87
MgCO3 8.708e-06 9.137e-06 -5.060 -5.039 0.021 -17.09
MgOH+ 5.115e-07 3.809e-07 -6.291 -6.419 -0.128 (0)
Na 1.456e-01
Na+ 1.443e-01 1.070e-01 -0.841 -0.971 -0.130 -0.87
NaSO4- 1.141e-03 8.498e-04 -2.943 -3.071 -0.128 17.81
NaHCO3 1.972e-04 2.070e-04 -3.705 -3.684 0.021 29.13
NaCO3- 5.162e-06 3.844e-06 -5.287 -5.415 -0.128 -1.42
NaOH 2.161e-18 2.267e-18 -17.665 -17.645 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.629 -63.608 0.021 30.40
S(-2) 6.862e-22
HS- 5.379e-22 3.784e-22 -21.269 -21.422 -0.153 21.00
H2S 1.482e-22 1.555e-22 -21.829 -21.808 0.021 37.16
S-2 3.313e-27 9.722e-28 -26.480 -27.012 -0.532 (0)
S(6) 8.777e-03
SO4-2 5.507e-03 1.585e-03 -2.259 -2.800 -0.541 16.57
MgSO4 1.757e-03 1.844e-03 -2.755 -2.734 0.021 5.84
NaSO4- 1.141e-03 8.498e-04 -2.943 -3.071 -0.128 17.81
CaSO4 3.391e-04 3.557e-04 -3.470 -3.449 0.021 7.50
KSO4- 3.327e-05 2.478e-05 -4.478 -4.606 -0.128 (0)
HSO4- 9.729e-09 7.245e-09 -8.012 -8.140 -0.128 35.56
CaHSO4+ 1.476e-10 1.099e-10 -9.831 -9.959 -0.128 (0)
Si 2.215e-05
H4SiO4 2.205e-05 2.314e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 9.744e-08 7.256e-08 -7.011 -7.139 -0.128 28.37
H2SiO4-2 3.414e-13 1.050e-13 -12.467 -12.979 -0.512 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.48 -5.70 -4.22 CaSO4
Aragonite -0.28 -8.61 -8.34 CaCO3
Calcite -0.13 -8.61 -8.48 CaCO3
CH4(g) -21.40 -24.25 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.42 27.78 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.69 -1.46 CO2
Dolomite 0.46 -16.63 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -11.29 -14.39 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -20.76 -28.75 -7.99 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.72 -63.61 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.96 10.80 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.86 10.80 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.45 -10.57 4.88 S
Talc -2.88 18.52 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
EQUILIBRIUM_PHASES 1
Calcite 0.0
Dolomite 0.0
USE solution 3
END
-----
TITLE
-----
Example 3, part D.--Equilibrate mixture with calcite and dolomite.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 3. Solution after simulation 3.
Using pure phase assemblage 1.
-------------------------------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+01 9.984e+00 -1.561e-02
Dolomite -0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.877e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.067e-03 3.066e-03
Ca 1.209e-02 1.209e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.643e-03 8.643e-03
Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05
----------------------------Description of solution----------------------------
pH = 7.060 Charge balance
pe = -1.497 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18726
Density (g/cm3) = 1.00532
Activity of water = 0.994
Ionic strength = 2.091e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.750e-03
Total CO2 (mol/kg) = 3.067e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 5
Total H = 1.110131e+02
Total O = 5.554922e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.626e-07 1.144e-07 -6.789 -6.942 -0.153 -3.35
H+ 1.094e-07 8.710e-08 -6.961 -7.060 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 2.557e-24
CH4 2.557e-24 2.683e-24 -23.592 -23.571 0.021 32.22
C(4) 3.067e-03
HCO3- 2.367e-03 1.759e-03 -2.626 -2.755 -0.129 25.44
CO2 3.303e-04 3.466e-04 -3.481 -3.460 0.021 30.26
NaHCO3 1.793e-04 1.882e-04 -3.746 -3.725 0.021 29.13
CaHCO3+ 1.056e-04 7.849e-05 -3.976 -4.105 -0.129 10.07
MgHCO3+ 7.160e-05 5.332e-05 -4.145 -4.273 -0.128 5.87
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CO3-2 3.101e-06 9.473e-07 -5.508 -6.023 -0.515 -2.32
NaCO3- 2.534e-06 1.887e-06 -5.596 -5.724 -0.128 -1.41
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
Ca 1.209e-02
Ca+2 1.101e-02 3.497e-03 -1.958 -2.456 -0.498 -17.28
CaSO4 9.654e-04 1.013e-03 -3.015 -2.994 0.021 7.50
CaHCO3+ 1.056e-04 7.849e-05 -3.976 -4.105 -0.129 10.07
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 8.895e-09 6.624e-09 -8.051 -8.179 -0.128 (0)
CaHSO4+ 7.788e-10 5.799e-10 -9.109 -9.237 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.202e-01 -0.770 -0.920 -0.150 18.45
H(0) 1.008e-14
H2 5.040e-15 5.289e-15 -14.298 -14.277 0.021 28.61
K 3.173e-03
K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.418e-05 2.545e-05 -4.466 -4.594 -0.128 (0)
KOH 8.387e-11 8.801e-11 -10.076 -10.055 0.021 (0)
Mg 8.643e-03
Mg+2 7.627e-03 2.590e-03 -2.118 -2.587 -0.469 -20.62
MgSO4 9.427e-04 9.891e-04 -3.026 -3.005 0.021 5.84
MgHCO3+ 7.160e-05 5.332e-05 -4.145 -4.273 -0.128 5.87
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
MgOH+ 1.441e-07 1.073e-07 -6.841 -6.969 -0.128 (0)
Na 1.456e-01
Na+ 1.443e-01 1.070e-01 -0.841 -0.971 -0.130 -0.87
NaSO4- 1.173e-03 8.732e-04 -2.931 -3.059 -0.128 17.81
NaHCO3 1.793e-04 1.882e-04 -3.746 -3.725 0.021 29.13
NaCO3- 2.534e-06 1.887e-06 -5.596 -5.724 -0.128 -1.41
NaOH 1.166e-18 1.223e-18 -17.933 -17.912 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.853 -63.832 0.021 30.40
S(-2) 4.341e-21
HS- 2.874e-21 2.021e-21 -20.542 -20.694 -0.153 21.00
H2S 1.467e-21 1.539e-21 -20.834 -20.813 0.021 37.16
S-2 9.558e-27 2.803e-27 -26.020 -26.552 -0.533 (0)
S(6) 8.777e-03
SO4-2 5.663e-03 1.629e-03 -2.247 -2.788 -0.541 16.57
NaSO4- 1.173e-03 8.732e-04 -2.931 -3.059 -0.128 17.81
CaSO4 9.654e-04 1.013e-03 -3.015 -2.994 0.021 7.50
MgSO4 9.427e-04 9.891e-04 -3.026 -3.005 0.021 5.84
KSO4- 3.418e-05 2.545e-05 -4.466 -4.594 -0.128 (0)
HSO4- 1.852e-08 1.379e-08 -7.732 -7.860 -0.128 35.56
CaHSO4+ 7.788e-10 5.799e-10 -9.109 -9.237 -0.128 (0)
Si 2.215e-05
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.271e-08 3.925e-08 -7.278 -7.406 -0.128 28.37
H2SiO4-2 9.969e-14 3.065e-14 -13.001 -13.514 -0.512 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.02 -5.24 -4.22 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -20.73 -23.57 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.87 25.33 32.20 Mg3Si2O5(OH)4
CO2(g) -2.00 -3.46 -1.46 CO2
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O
H2(g) -11.18 -14.28 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -19.76 -27.75 -7.99 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.94 -63.83 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.60 9.16 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.50 9.16 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -14.57 -9.69 4.88 S
Talc -5.33 16.07 21.40 Mg3Si4O10(OH)2
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End of simulation.
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Reading input data for simulation 5.
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TITLE Example 3, part E.--Equilibrate mixture with calcite only.
EQUILIBRIUM_PHASES 2
Calcite 0.0
USE solution 3
END
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TITLE
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Example 3, part E.--Equilibrate mixture with calcite only.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 3. Solution after simulation 3.
Using pure phase assemblage 2.
-------------------------------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+01 1.000e+01 -5.070e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.263e-03 3.263e-03
Ca 4.409e-03 4.409e-03
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 1.652e-02 1.652e-02
Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05
----------------------------Description of solution----------------------------
pH = 7.445 Charge balance
pe = -1.880 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18679
Density (g/cm3) = 1.00524
Activity of water = 0.994
Ionic strength = 2.089e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.143e-03
Total CO2 (mol/kg) = 3.263e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 5
Total H = 1.110131e+02
Total O = 5.554981e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.942e-07 2.773e-07 -6.404 -6.557 -0.153 -3.35
H+ 4.514e-08 3.593e-08 -7.345 -7.445 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 1.169e-24
CH4 1.169e-24 1.226e-24 -23.932 -23.911 0.021 32.22
C(4) 3.263e-03
HCO3- 2.675e-03 1.989e-03 -2.573 -2.701 -0.129 25.44
NaHCO3 2.028e-04 2.127e-04 -3.693 -3.672 0.021 29.13
MgHCO3+ 1.550e-04 1.154e-04 -3.810 -3.938 -0.128 5.87
CO2 1.540e-04 1.616e-04 -3.812 -3.792 0.021 30.26
CaHCO3+ 4.355e-05 3.238e-05 -4.361 -4.490 -0.129 10.07
MgCO3 1.171e-05 1.229e-05 -4.931 -4.911 0.021 -17.09
CO3-2 8.497e-06 2.596e-06 -5.071 -5.586 -0.515 -2.32
NaCO3- 6.944e-06 5.171e-06 -5.158 -5.286 -0.128 -1.42
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
Ca 4.409e-03
Ca+2 4.017e-03 1.276e-03 -2.396 -2.894 -0.498 -17.28
CaSO4 3.426e-04 3.595e-04 -3.465 -3.444 0.021 7.50
CaHCO3+ 4.355e-05 3.238e-05 -4.361 -4.490 -0.129 10.07
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 7.868e-09 5.859e-09 -8.104 -8.232 -0.128 (0)
CaHSO4+ 1.140e-10 8.489e-11 -9.943 -10.071 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.202e-01 -0.770 -0.920 -0.150 18.45
H(0) 1.003e-14
H2 5.015e-15 5.262e-15 -14.300 -14.279 0.021 28.61
K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.326e-05 2.477e-05 -4.478 -4.606 -0.128 (0)
KOH 2.034e-10 2.134e-10 -9.692 -9.671 0.021 (0)
Mg 1.652e-02
Mg+2 1.460e-02 4.959e-03 -1.836 -2.305 -0.469 -20.62
MgSO4 1.755e-03 1.842e-03 -2.756 -2.735 0.021 5.84
MgHCO3+ 1.550e-04 1.154e-04 -3.810 -3.938 -0.128 5.87
MgCO3 1.171e-05 1.229e-05 -4.931 -4.911 0.021 -17.09
MgOH+ 6.690e-07 4.982e-07 -6.175 -6.303 -0.128 (0)
Na 1.456e-01
Na+ 1.443e-01 1.070e-01 -0.841 -0.971 -0.130 -0.87
NaSO4- 1.141e-03 8.494e-04 -2.943 -3.071 -0.128 17.81
NaHCO3 2.028e-04 2.127e-04 -3.693 -3.672 0.021 29.13
NaCO3- 6.944e-06 5.171e-06 -5.158 -5.286 -0.128 -1.42
NaOH 2.827e-18 2.966e-18 -17.549 -17.528 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.848 -63.827 0.021 30.40
S(-2) 1.368e-21
HS- 1.130e-21 7.949e-22 -20.947 -21.100 -0.153 21.00
H2S 2.380e-22 2.497e-22 -21.624 -21.603 0.021 37.16
S-2 9.109e-27 2.672e-27 -26.041 -26.573 -0.533 (0)
S(6) 8.777e-03
SO4-2 5.506e-03 1.584e-03 -2.259 -2.800 -0.541 16.57
MgSO4 1.755e-03 1.842e-03 -2.756 -2.735 0.021 5.84
NaSO4- 1.141e-03 8.494e-04 -2.943 -3.071 -0.128 17.81
CaSO4 3.426e-04 3.595e-04 -3.465 -3.444 0.021 7.50
KSO4- 3.326e-05 2.477e-05 -4.478 -4.606 -0.128 (0)
HSO4- 7.432e-09 5.534e-09 -8.129 -8.257 -0.128 35.56
CaHSO4+ 1.140e-10 8.489e-11 -9.943 -10.071 -0.128 (0)
Si 2.215e-05
H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.273e-07 9.483e-08 -6.895 -7.023 -0.128 28.37
H2SiO4-2 5.838e-13 1.795e-13 -12.234 -12.746 -0.512 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.47 -5.69 -4.22 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -21.07 -23.91 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.72 28.48 32.20 Mg3Si2O5(OH)4
CO2(g) -2.33 -3.79 -1.46 CO2
Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -11.18 -14.28 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -20.55 -28.54 -7.99 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -60.94 -63.83 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.50 11.26 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.40 11.26 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -15.36 -10.47 4.88 S
Talc -2.18 19.22 21.40 Mg3Si4O10(OH)2
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End of simulation.
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Reading input data for simulation 6.
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End of Run after 0.02 Seconds.
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