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iphreeqc/ex3.out
David L Parkhurst aa5d869671 Has bug with volume in selected output file. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@6031 1feff8c3-07ed-0310-ac33-dd36852eb9cd
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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) = 0.99709
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) = 25.00
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 mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.002e-07 1.001e-07 -6.999 -6.999 -0.000 (0)
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 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 (0)
------------------------------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.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.622e-03 3.622e-03
Ca 1.646e-03 1.646e-03
----------------------------Description of solution----------------------------
pH = 7.297 Charge balance
pe = -1.656 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 306
Density (g/cm3) = 0.99730
Activity of water = 1.000
Ionic strength = 4.826e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.291e-03
Total CO2 (mol/kg) = 3.622e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = -1.082e-10
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 17
Total H = 1.110124e+02
Total O = 5.551511e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033 (0)
H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 6.287e-25
CH4 6.287e-25 6.294e-25 -24.202 -24.201 0.000 (0)
C(4) 3.622e-03
HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.29
CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000 (0)
CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 (0)
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 (0)
CO3-2 3.721e-06 2.784e-06 -5.429 -5.555 -0.126 -3.78
Ca 1.646e-03
Ca+2 1.591e-03 1.190e-03 -2.798 -2.925 -0.126 -17.83
CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032 (0)
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 (0)
CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032 (0)
H(0) 7.408e-15
H2 3.704e-15 3.708e-15 -14.431 -14.431 0.000 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.519 -63.518 0.000 (0)
------------------------------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) -21.34 -24.20 -2.86 CH4
CO2(g) -2.00 -3.47 -1.47 CO2
H2(g) -11.28 -14.43 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
O2(g) -60.63 -63.52 -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) = 52808
Density (g/cm3) = 1.02333
Activity of water = 0.981
Ionic strength = 6.748e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.180e-03
Total CO2 (mol/kg) = 2.180e-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 = 5.563008e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.674e-06 1.629e-06 -5.573 -5.788 -0.215 (0)
H+ 7.981e-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) 2.180e-03
HCO3- 1.514e-03 1.023e-03 -2.820 -2.990 -0.170 24.32
MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0)
NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0)
MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0)
NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0)
CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0)
CO3-2 3.821e-05 7.960e-06 -4.418 -5.099 -0.681 -3.65
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0)
CO2 1.210e-05 1.413e-05 -4.917 -4.850 0.067 (0)
Ca 1.066e-02
Ca+2 9.504e-03 2.380e-03 -2.022 -2.623 -0.601 -17.70
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0)
CaHCO3+ 4.598e-05 3.106e-05 -4.337 -4.508 -0.170 (0)
CaCO3 2.725e-05 3.183e-05 -4.565 -4.497 0.067 (0)
CaOH+ 8.604e-08 6.429e-08 -7.065 -7.192 -0.127 (0)
CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.528e-01 -0.247 -0.452 -0.205 17.85
H(0) 5.515e-37
H2 2.757e-37 3.221e-37 -36.559 -36.492 0.067 (0)
K 1.058e-02
K+ 1.041e-02 6.495e-03 -1.982 -2.187 -0.205 9.06
KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0)
KOH 3.137e-09 3.665e-09 -8.503 -8.436 0.067 (0)
Mg 5.507e-02
Mg+2 4.742e-02 1.371e-02 -1.324 -1.863 -0.539 -21.02
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0)
MgHCO3+ 2.196e-04 1.640e-04 -3.658 -3.785 -0.127 (0)
MgCO3 8.914e-05 1.041e-04 -4.050 -3.982 0.067 (0)
MgOH+ 1.084e-05 8.100e-06 -4.965 -5.092 -0.127 (0)
Na 4.854e-01
Na+ 4.791e-01 3.387e-01 -0.320 -0.470 -0.151 -1.18
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0)
NaHCO3 1.668e-04 1.948e-04 -3.778 -3.710 0.067 (0)
NaCO3- 6.719e-05 5.020e-05 -4.173 -4.299 -0.127 (0)
NaOH 3.117e-07 3.641e-07 -6.506 -6.439 0.067 (0)
O(0) 6.614e-20
O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 (0)
S(6) 2.926e-02
SO4-2 1.463e-02 2.664e-03 -1.835 -2.574 -0.740 14.11
MgSO4 7.330e-03 8.562e-03 -2.135 -2.067 0.067 (0)
NaSO4- 6.053e-03 4.523e-03 -2.218 -2.345 -0.127 (0)
CaSO4 1.083e-03 1.266e-03 -2.965 -2.898 0.067 (0)
KSO4- 1.627e-04 1.216e-04 -3.789 -3.915 -0.127 (0)
HSO4- 2.089e-09 1.561e-09 -8.680 -8.807 -0.127 (0)
CaHSO4+ 5.979e-11 4.467e-11 -10.223 -10.350 -0.127 (0)
Si 7.382e-05
H4SiO4 7.110e-05 8.306e-05 -4.148 -4.081 0.067 56.00
H3SiO4- 2.720e-06 2.032e-06 -5.565 -5.692 -0.127 (0)
H2SiO4-2 7.362e-11 2.294e-11 -10.133 -10.639 -0.506 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.84 -5.20 -4.36 CaSO4
Aragonite 0.61 -7.72 -8.34 CaCO3
Calcite 0.76 -7.72 -8.48 CaCO3
Chalcedony -0.51 -4.06 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.38 -4.85 -1.47 CO2
Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2
Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
H2(g) -33.34 -36.49 -3.15 H2
H2O(g) -1.52 -0.01 1.51 H2O
Halite -2.50 -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 3.189e-03 3.189e-03
Ca 4.350e-03 4.350e-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 = 7.351 Charge balance
pe = 10.428 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18679
Density (g/cm3) = 1.00531
Activity of water = 0.994
Ionic strength = 2.087e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.026e-03
Total CO2 (mol/kg) = 3.189e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 17
Total H = 1.110131e+02
Total O = 5.554960e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153 (0)
H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.550 -121.529 0.021 (0)
C(4) 3.189e-03
HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129 24.50
CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021 (0)
MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0)
NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0)
CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0)
MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0)
CO3-2 6.803e-06 2.082e-06 -5.167 -5.682 -0.514 -2.93
NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0)
CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0)
Ca 4.350e-03
Ca+2 3.928e-03 1.250e-03 -2.406 -2.903 -0.497 -16.98
CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0)
CaHCO3+ 4.245e-05 3.158e-05 -4.372 -4.501 -0.129 (0)
CaCO3 4.166e-06 4.371e-06 -5.380 -5.359 0.021 (0)
CaOH+ 6.204e-09 4.622e-09 -8.207 -8.335 -0.128 (0)
CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03
H(0) 3.749e-39
H2 1.874e-39 1.967e-39 -38.727 -38.706 0.021 (0)
K 3.173e-03
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.24
KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 (0)
KOH 1.639e-10 1.720e-10 -9.785 -9.764 0.021 (0)
Mg 1.652e-02
Mg+2 1.460e-02 4.968e-03 -1.836 -2.304 -0.468 -20.30
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0)
MgHCO3+ 1.545e-04 1.151e-04 -3.811 -3.939 -0.128 (0)
MgCO3 9.408e-06 9.871e-06 -5.027 -5.006 0.021 (0)
MgOH+ 5.396e-07 4.020e-07 -6.268 -6.396 -0.128 (0)
Na 1.456e-01
Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00
NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0)
NaHCO3 1.137e-04 1.192e-04 -3.944 -3.924 0.021 (0)
NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128 (0)
NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021 (0)
O(0) 2.031e-15
O2 1.015e-15 1.065e-15 -14.993 -14.973 0.021 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.564 -118.717 -0.153 (0)
H2S 0.000e+00 0.000e+00 -119.147 -119.126 0.021 (0)
S-2 0.000e+00 0.000e+00 -123.753 -124.284 -0.532 (0)
S(6) 8.777e-03
SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540 14.83
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 (0)
NaSO4- 1.138e-03 8.476e-04 -2.944 -3.072 -0.128 (0)
CaSO4 3.753e-04 3.938e-04 -3.426 -3.405 0.021 (0)
KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128 (0)
HSO4- 9.193e-09 6.849e-09 -8.037 -8.164 -0.128 (0)
CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128 (0)
Si 2.215e-05
H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 56.00
H3SiO4- 1.026e-07 7.646e-08 -6.989 -7.117 -0.128 (0)
H2SiO4-2 3.784e-13 1.166e-13 -12.422 -12.933 -0.511 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.25 -8.58 -8.34 CaCO3
Calcite -0.10 -8.58 -8.48 CaCO3
CH4(g) -118.67 -121.53 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.70 -1.47 CO2
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.56 -38.71 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -118.13 -119.13 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -12.08 -14.97 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.45 -83.57 4.88 S
Talc -2.74 18.66 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 -1.571e-02
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.029e-03 3.029e-03
Ca 1.213e-02 1.212e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.585e-03 8.585e-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 = 7.056 Charge balance
pe = 10.723 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18723
Density (g/cm3) = 1.00538
Activity of water = 0.994
Ionic strength = 2.087e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.704e-03
Total CO2 (mol/kg) = 3.029e-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 = 5.554912e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153 (0)
H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.312 -121.291 0.021 (0)
C(4) 3.029e-03
HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129 24.50
CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021 (0)
CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0)
NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0)
MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0)
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0)
CO3-2 3.109e-06 9.513e-07 -5.507 -6.022 -0.514 -2.93
NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0)
MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0)
Ca 1.213e-02
Ca+2 1.095e-02 3.482e-03 -1.961 -2.458 -0.497 -16.98
CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0)
CaHCO3+ 1.065e-04 7.920e-05 -3.973 -4.101 -0.129 (0)
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0)
CaOH+ 8.774e-09 6.537e-09 -8.057 -8.185 -0.128 (0)
CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03
H(0) 3.726e-39
H2 1.863e-39 1.955e-39 -38.730 -38.709 0.021 (0)
K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149 9.24
KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 (0)
KOH 8.319e-11 8.729e-11 -10.080 -10.059 0.021 (0)
Mg 8.585e-03
Mg+2 7.582e-03 2.579e-03 -2.120 -2.588 -0.468 -20.30
MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0)
MgHCO3+ 7.221e-05 5.380e-05 -4.141 -4.269 -0.128 (0)
MgCO3 2.232e-06 2.341e-06 -5.651 -5.631 0.021 (0)
MgOH+ 1.422e-07 1.059e-07 -6.847 -6.975 -0.128 (0)
Na 1.456e-01
Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00
NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0)
NaHCO3 1.023e-04 1.073e-04 -3.990 -3.969 0.021 (0)
NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128 (0)
NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021 (0)
O(0) 2.055e-15
O2 1.027e-15 1.078e-15 -14.988 -14.967 0.021 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.272 -118.424 -0.153 (0)
H2S 0.000e+00 0.000e+00 -118.560 -118.539 0.021 (0)
S-2 0.000e+00 0.000e+00 -123.754 -124.286 -0.532 (0)
S(6) 8.777e-03
SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540 14.83
NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128 (0)
CaSO4 1.067e-03 1.119e-03 -2.972 -2.951 0.021 (0)
MgSO4 9.283e-04 9.740e-04 -3.032 -3.011 0.021 (0)
KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128 (0)
HSO4- 1.847e-08 1.376e-08 -7.733 -7.861 -0.128 (0)
CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128 (0)
Si 2.215e-05
H4SiO4 2.210e-05 2.318e-05 -4.656 -4.635 0.021 56.00
H3SiO4- 5.221e-08 3.890e-08 -7.282 -7.410 -0.128 (0)
H2SiO4-2 9.772e-14 3.011e-14 -13.010 -13.521 -0.511 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.89 -5.25 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -118.43 -121.29 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
H2(g) -35.56 -38.71 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -117.54 -118.54 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -12.08 -14.97 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -87.86 -82.98 4.88 S
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
------------------
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Reading input data for simulation 5.
------------------------------------
TITLE Example 3, part E.--Equilibrate mixture with calcite only.
EQUILIBRIUM_PHASES 2
Calcite 0.0
USE solution 3
END
-----
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 -3.992e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.229e-03 3.229e-03
Ca 4.390e-03 4.390e-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 = 7.442 Charge balance
pe = 10.336 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18683
Density (g/cm3) = 1.00531
Activity of water = 0.994
Ionic strength = 2.088e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.106e-03
Total CO2 (mol/kg) = 3.229e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 3
Total H = 1.110131e+02
Total O = 5.554972e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153 (0)
H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -121.635 -121.614 0.021 (0)
C(4) 3.229e-03
HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129 24.50
MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0)
CO2 1.576e-04 1.653e-04 -3.803 -3.782 0.021 (0)
NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0)
CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0)
MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0)
CO3-2 8.587e-06 2.628e-06 -5.066 -5.580 -0.514 -2.93
NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0)
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0)
Ca 4.390e-03
Ca+2 3.963e-03 1.261e-03 -2.402 -2.899 -0.497 -16.98
CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0)
CaHCO3+ 4.376e-05 3.255e-05 -4.359 -4.487 -0.129 (0)
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 (0)
CaOH+ 7.728e-09 5.758e-09 -8.112 -8.240 -0.128 (0)
CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149 18.03
H(0) 3.743e-39
H2 1.871e-39 1.963e-39 -38.728 -38.707 0.021 (0)
K 3.173e-03
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149 9.24
KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 (0)
KOH 2.025e-10 2.124e-10 -9.694 -9.673 0.021 (0)
Mg 1.652e-02
Mg+2 1.460e-02 4.966e-03 -1.836 -2.304 -0.468 -20.30
MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0)
MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128 (0)
MgCO3 1.187e-05 1.245e-05 -4.926 -4.905 0.021 (0)
MgOH+ 6.661e-07 4.963e-07 -6.176 -6.304 -0.128 (0)
Na 1.456e-01
Na+ 1.444e-01 1.071e-01 -0.841 -0.970 -0.130 -1.00
NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0)
NaHCO3 1.161e-04 1.219e-04 -3.935 -3.914 0.021 (0)
NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128 (0)
NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021 (0)
O(0) 2.037e-15
O2 1.018e-15 1.069e-15 -14.992 -14.971 0.021 (0)
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.659 -118.812 -0.153 (0)
H2S 0.000e+00 0.000e+00 -119.333 -119.312 0.021 (0)
S-2 0.000e+00 0.000e+00 -123.755 -124.287 -0.532 (0)
S(6) 8.777e-03
SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540 14.83
MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021 (0)
NaSO4- 1.137e-03 8.472e-04 -2.944 -3.072 -0.128 (0)
CaSO4 3.784e-04 3.971e-04 -3.422 -3.401 0.021 (0)
KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128 (0)
HSO4- 7.441e-09 5.544e-09 -8.128 -8.256 -0.128 (0)
CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128 (0)
Si 2.215e-05
H4SiO4 2.202e-05 2.311e-05 -4.657 -4.636 0.021 56.00
H3SiO4- 1.266e-07 9.432e-08 -6.898 -7.025 -0.128 (0)
H2SiO4-2 5.766e-13 1.776e-13 -12.239 -12.750 -0.511 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -1.34 -5.70 -4.36 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -118.75 -121.61 -2.86 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.73 -16.36 -17.09 CaMg(CO3)2
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.56 -38.71 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -118.32 -119.31 -1.00 H2S
Halite -3.47 -1.89 1.58 NaCl
O2(g) -12.08 -14.97 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.64 -83.76 4.88 S
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2
------------------
End of simulation.
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Reading input data for simulation 6.
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End of run.
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