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iphreeqc/ex3.out
Charlton, Scott R a9d1de8fa2 Updated output files (from windows)
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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
CALCULATE_VALUES
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 (µS/cm, 25°C) = 0
Density (g/cm³) = 0.99704
Volume (L) = 1.00297
Viscosity (mPa s) = 0.89002
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.007e-07
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 1.217e-09
Temperature (°C) = 25.00
Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.60
Iterations = 0
Total H = 1.110124e+02
Total O = 5.550622e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.013e-07 1.012e-07 -6.995 -6.995 -0.000 -4.14
H+ 1.001e-07 1.000e-07 -7.000 -7.000 -0.000 0.00
H2O 5.551e+01 1.000e+00 1.744 0.000 0.000 18.07
H(0) 1.416e-25
H2 7.079e-26 7.079e-26 -25.150 -25.150 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -42.080 -42.080 0.000 30.40
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
H2(g) -22.05 -25.15 -3.10 H2
H2O(g) -1.50 0.00 1.50 H2O
O2(g) -39.19 -42.08 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
-----------------------------------------
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 -1.645e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.622e-03 3.621e-03
Ca 1.645e-03 1.645e-03
----------------------------Description of solution----------------------------
pH = 7.297 Charge balance
pe = -1.575 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 308
Density (g/cm³) = 0.99726
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89219
Activity of water = 1.000
Ionic strength (mol/kgw) = 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 (°C) = 25.00
Electrical balance (eq) = -1.217e-09
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- 2.162e-07 2.005e-07 -6.665 -6.698 -0.033 -4.07
H+ 5.402e-08 5.048e-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) 1.399e-25
CH4 1.399e-25 1.401e-25 -24.854 -24.854 0.000 35.46
C(4) 3.622e-03
HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.62
CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43
CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70
CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.723e-06 2.785e-06 -5.429 -5.555 -0.126 -3.79
(CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87
Ca 1.645e-03
Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02
CaHCO3+ 4.886e-05 4.548e-05 -4.311 -4.342 -0.031 9.70
CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.212e-09 3.909e-09 -8.376 -8.408 -0.032 (0)
H(0) 5.089e-15
H2 2.544e-15 2.547e-15 -14.594 -14.594 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.193 -63.192 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) -22.05 -24.85 -2.80 CH4
CO2(g) -2.00 -3.47 -1.47 CO2 Pressure 0.0 atm, phi 1.000
H2(g) -11.49 -14.59 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
O2(g) -60.30 -63.19 -2.89 O2
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
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 (µS/cm, 25°C) = 52855
Density (g/cm³) = 1.02328
Volume (L) = 1.01278
Viscosity (mPa s) = 0.96027
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.704e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.240e-03
Total CO2 (mol/kg) = 2.240e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 7.967e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 8
Total H = 1.110148e+02
Total O = 5.563027e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.703e-06 1.647e-06 -5.568 -5.783 -0.215 -2.64
H+ 7.981e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.008 0.000 18.07
C(4) 2.240e-03
HCO3- 1.520e-03 1.027e-03 -2.818 -2.988 -0.170 25.99
MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73
MgCO3 9.395e-05 1.096e-04 -4.027 -3.960 0.067 -17.09
CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96
CO3-2 3.835e-05 7.993e-06 -4.416 -5.097 -0.681 -0.52
CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60
CO2 1.281e-05 1.419e-05 -4.892 -4.848 0.044 34.43
KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03
(CO2)2 3.166e-12 3.695e-12 -11.499 -11.432 0.067 68.87
Ca 1.066e-02
Ca+2 9.933e-03 2.485e-03 -2.003 -2.605 -0.602 -16.70
CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50
CaHCO3+ 4.704e-05 3.256e-05 -4.328 -4.487 -0.160 9.96
CaCO3 2.859e-05 3.337e-05 -4.544 -4.477 0.067 -14.60
CaOH+ 8.992e-08 6.712e-08 -7.046 -7.173 -0.127 (0)
CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.570e-01 -0.247 -0.447 -0.200 18.79
HCl 3.842e-10 7.411e-10 -9.415 -9.130 0.285 (0)
H(0) 5.521e-37
H2 2.760e-37 3.221e-37 -36.559 -36.492 0.067 28.61
K 1.058e-02
K+ 1.039e-02 6.478e-03 -1.983 -2.189 -0.205 9.66
KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35
KHCO3 2.929e-06 2.972e-06 -5.533 -5.527 0.006 41.03
Mg 5.507e-02
Mg+2 4.980e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92
MgHCO3+ 2.745e-04 1.727e-04 -3.562 -3.763 -0.201 5.82
Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91
MgCO3 9.395e-05 1.096e-04 -4.027 -3.960 0.067 -17.09
MgOH+ 1.205e-05 8.493e-06 -4.919 -5.071 -0.152 (0)
Na 4.854e-01
Na+ 4.712e-01 3.381e-01 -0.327 -0.471 -0.144 -0.51
NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22
NaHCO3 2.221e-04 3.024e-04 -3.653 -3.519 0.134 31.73
NaOH 4.773e-17 5.570e-17 -16.321 -16.254 0.067 (0)
O(0) 6.622e-20
O2 3.311e-20 3.864e-20 -19.480 -19.413 0.067 30.40
S(6) 2.926e-02
NaSO4- 1.396e-02 9.474e-03 -1.855 -2.023 -0.168 8.22
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.41
MgSO4 4.757e-03 6.477e-03 -2.323 -2.189 0.134 -7.92
CaSO4 6.518e-04 7.606e-04 -3.186 -3.119 0.067 7.50
KSO4- 1.873e-04 1.697e-04 -3.728 -3.770 -0.043 11.35
Mg(SO4)2-2 1.297e-04 3.672e-05 -3.887 -4.435 -0.548 32.91
HSO4- 1.351e-09 1.008e-09 -8.869 -8.996 -0.127 40.96
CaHSO4+ 4.036e-11 3.012e-11 -10.394 -10.521 -0.127 (0)
Si 7.382e-05
H4SiO4 7.062e-05 8.241e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.205e-06 2.016e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.092e-10 2.276e-11 -9.962 -10.643 -0.681 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.09 -5.37 -4.28 CaSO4
Aragonite 0.63 -7.70 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.42 35.62 32.20 Mg3Si2O5(OH)4
CO2(g) -3.38 -4.85 -1.47 CO2
Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O
Gypsum -0.80 -5.39 -4.58 CaSO4:2H2O
H2(g) -33.39 -36.49 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.49 -0.92 1.57 NaCl
Hexahydrite -3.09 -4.66 -1.57 MgSO4:6H2O
Kieserite -3.45 -4.62 -1.16 MgSO4:H2O
Mirabilite -2.55 -3.79 -1.24 Na2SO4:10H2O
O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.09 -4.07 -3.98 SiO2
Sepiolite 1.19 16.95 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.71 16.95 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.36 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.09 27.49 21.40 Mg3Si4O10(OH)2
Thenardite -3.41 -3.71 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
TITLE Example 3, part C.--Mix 70% groundwater, 30% seawater.
MIX 1
1 0.7
2 0.3
SAVE solution 3
END
-----
TITLE
-----
Example 3, part C.--Mix 70% groundwater, 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 3.207e-03 3.207e-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 = 7.326 Charge balance
pe = 10.569 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18310
Density (g/cm³) = 1.00527
Volume (L) = 1.00578
Viscosity (mPa s) = 0.91372
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.068e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.026e-03
Total CO2 (mol/kg) = 3.207e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 16
Total H = 1.110131e+02
Total O = 5.554965e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.025e-07 2.130e-07 -6.519 -6.672 -0.152 -3.48
H+ 5.933e-08 4.724e-08 -7.227 -7.326 -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 -122.465 -122.445 0.021 35.46
C(4) 3.207e-03
HCO3- 2.617e-03 1.947e-03 -2.582 -2.711 -0.128 25.15
CO2 2.016e-04 2.080e-04 -3.696 -3.682 0.014 34.43
NaHCO3 1.641e-04 1.805e-04 -3.785 -3.743 0.041 31.73
MgHCO3+ 1.612e-04 1.154e-04 -3.793 -3.938 -0.145 5.72
CaHCO3+ 4.236e-05 3.196e-05 -4.373 -4.495 -0.122 9.88
MgCO3 8.908e-06 9.342e-06 -5.050 -5.030 0.021 -17.09
CO3-2 6.305e-06 1.933e-06 -5.200 -5.714 -0.514 -2.19
CaCO3 3.984e-06 4.178e-06 -5.400 -5.379 0.021 -14.60
KHCO3 1.917e-06 1.926e-06 -5.717 -5.715 0.002 41.03
(CO2)2 7.575e-10 7.944e-10 -9.121 -9.100 0.021 68.87
Ca 4.350e-03
Ca+2 4.041e-03 1.287e-03 -2.394 -2.891 -0.497 -17.20
CaSO4 2.631e-04 2.759e-04 -3.580 -3.559 0.021 7.50
CaHCO3+ 4.236e-05 3.196e-05 -4.373 -4.495 -0.122 9.88
CaCO3 3.984e-06 4.178e-06 -5.400 -5.379 0.021 -14.60
CaOH+ 6.031e-09 4.494e-09 -8.220 -8.347 -0.128 (0)
CaHSO4+ 1.150e-10 8.567e-11 -9.939 -10.067 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46
HCl 1.608e-09 1.970e-09 -8.794 -8.706 0.088 (0)
H(0) 2.192e-39
H2 1.096e-39 1.149e-39 -38.960 -38.940 0.021 28.61
K 3.173e-03
K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35
KSO4- 4.986e-05 4.062e-05 -4.302 -4.391 -0.089 14.03
KHCO3 1.917e-06 1.926e-06 -5.717 -5.715 0.002 41.03
Mg 1.652e-02
Mg+2 1.488e-02 5.065e-03 -1.827 -2.295 -0.468 -20.91
MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92
MgHCO3+ 1.612e-04 1.154e-04 -3.793 -3.938 -0.145 5.72
Mg(SO4)2-2 1.764e-05 6.350e-06 -4.753 -5.197 -0.444 24.64
MgCO3 8.908e-06 9.342e-06 -5.050 -5.030 0.021 -17.09
MgOH+ 5.074e-07 3.870e-07 -6.295 -6.412 -0.118 (0)
Na 1.456e-01
Na+ 1.427e-01 1.065e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
NaHCO3 1.641e-04 1.805e-04 -3.785 -3.743 0.041 31.73
NaOH 2.162e-18 2.267e-18 -17.665 -17.645 0.021 (0)
O(0) 5.947e-15
O2 2.973e-15 3.119e-15 -14.527 -14.506 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.590 -119.742 -0.152 21.00
H2S 0.000e+00 0.000e+00 -120.147 -120.126 0.021 36.27
S-2 0.000e+00 0.000e+00 -124.804 -125.335 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -241.552 -241.531 0.021 30.09
S(6) 8.777e-03
SO4-2 4.174e-03 1.206e-03 -2.379 -2.919 -0.539 28.42
NaSO4- 2.801e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
MgSO4 1.454e-03 1.599e-03 -2.838 -2.796 0.041 -7.92
CaSO4 2.631e-04 2.759e-04 -3.580 -3.559 0.021 7.50
KSO4- 4.986e-05 4.062e-05 -4.302 -4.391 -0.089 14.03
Mg(SO4)2-2 1.764e-05 6.350e-06 -4.753 -5.197 -0.444 24.64
HSO4- 7.433e-09 5.538e-09 -8.129 -8.257 -0.128 40.66
CaHSO4+ 1.150e-10 8.567e-11 -9.939 -10.067 -0.128 (0)
Si 2.215e-05
H4SiO4 2.205e-05 2.312e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.008e-07 7.217e-08 -6.996 -7.142 -0.145 28.37
H2SiO4-2 3.390e-13 1.039e-13 -12.470 -12.983 -0.514 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.53 -5.81 -4.28 CaSO4
Aragonite -0.27 -8.60 -8.34 CaCO3
Arcanite -6.35 -8.23 -1.88 K2SO4
Calcite -0.12 -8.60 -8.48 CaCO3
CH4(g) -119.64 -122.44 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.41 27.79 32.20 Mg3Si2O5(OH)4
CO2(g) -2.21 -3.68 -1.47 CO2
Dolomite 0.47 -16.61 -17.08 CaMg(CO3)2
Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O
Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O
H2(g) -35.84 -38.94 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.13 -127.07 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O
Kieserite -4.06 -5.22 -1.16 MgSO4:H2O
Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O
O2(g) -11.61 -14.51 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.95 10.81 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.85 10.81 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.22 -84.34 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.86 18.53 21.40 Mg3Si4O10(OH)2
Thenardite -4.56 -4.86 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
------------------
End of simulation.
------------------
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Reading input data for simulation 4.
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TITLE Example 3, part D.--Equilibrate mixture with calcite and dolomite.
EQUILIBRIUM_PHASES 1
Calcite 0.0
Dolomite 0.0
USE solution 3
END
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TITLE
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Example 3, part D.--Equilibrate mixture with calcite and dolomite.
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Beginning of batch-reaction calculations.
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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 9.985e+00 -1.546e-02
Dolomite -0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.807e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.057e-03 3.057e-03
Ca 1.201e-02 1.201e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.713e-03 8.713e-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 = 7.052 Charge balance
pe = -1.301 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18477
Density (g/cm³) = 1.00534
Volume (L) = 1.00582
Viscosity (mPa s) = 0.91245
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.070e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.725e-03
Total CO2 (mol/kg) = 3.057e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 16
Total H = 1.110131e+02
Total O = 5.554920e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.612e-07 1.135e-07 -6.793 -6.945 -0.152 -3.48
H+ 1.113e-07 8.865e-08 -6.953 -7.052 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 8.153e-26
CH4 8.153e-26 8.551e-26 -25.089 -25.068 0.021 35.46
C(4) 3.057e-03
HCO3- 2.370e-03 1.764e-03 -2.625 -2.754 -0.128 25.15
CO2 3.427e-04 3.536e-04 -3.465 -3.451 0.014 34.43
NaHCO3 1.486e-04 1.634e-04 -3.828 -3.787 0.041 31.73
CaHCO3+ 1.059e-04 7.987e-05 -3.975 -4.098 -0.122 9.88
MgHCO3+ 7.690e-05 5.504e-05 -4.114 -4.259 -0.145 5.72
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CO3-2 3.045e-06 9.330e-07 -5.516 -6.030 -0.514 -2.19
MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
KHCO3 1.735e-06 1.743e-06 -5.761 -5.759 0.002 41.03
(CO2)2 2.188e-09 2.295e-09 -8.660 -8.639 0.021 68.87
Ca 1.201e-02
Ca+2 1.115e-02 3.550e-03 -1.953 -2.450 -0.497 -17.20
CaSO4 7.461e-04 7.826e-04 -3.127 -3.106 0.021 7.50
CaHCO3+ 1.059e-04 7.987e-05 -3.975 -4.098 -0.122 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 8.866e-09 6.606e-09 -8.052 -8.180 -0.128 (0)
CaHSO4+ 6.121e-10 4.560e-10 -9.213 -9.341 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 3.017e-09 3.696e-09 -8.520 -8.432 0.088 (0)
H(0) 4.240e-15
H2 2.120e-15 2.223e-15 -14.674 -14.653 0.021 28.61
K 3.173e-03
K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35
KSO4- 5.125e-05 4.174e-05 -4.290 -4.379 -0.089 14.03
KHCO3 1.735e-06 1.743e-06 -5.761 -5.759 0.002 41.03
Mg 8.713e-03
Mg+2 7.837e-03 2.667e-03 -2.106 -2.574 -0.468 -20.91
MgSO4 7.871e-04 8.658e-04 -3.104 -3.063 0.041 -7.92
MgHCO3+ 7.690e-05 5.504e-05 -4.114 -4.259 -0.145 5.72
Mg(SO4)2-2 9.826e-06 3.536e-06 -5.008 -5.452 -0.444 24.65
MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgOH+ 1.424e-07 1.086e-07 -6.846 -6.964 -0.118 (0)
Na 1.456e-01
Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.879e-03 2.147e-03 -2.541 -2.668 -0.127 -0.72
NaHCO3 1.486e-04 1.634e-04 -3.828 -3.787 0.041 31.73
NaOH 1.151e-18 1.208e-18 -17.939 -17.918 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.100 -63.079 0.021 30.40
S(-2) 1.056e-22
HS- 6.946e-23 4.891e-23 -22.158 -22.311 -0.152 21.00
H2S 3.615e-23 3.791e-23 -22.442 -22.421 0.021 36.27
S-2 2.264e-28 6.663e-29 -27.645 -28.176 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -46.141 -46.121 0.021 30.09
S(6) 8.777e-03
SO4-2 4.294e-03 1.240e-03 -2.367 -2.907 -0.540 28.43
NaSO4- 2.879e-03 2.147e-03 -2.541 -2.668 -0.127 -0.72
MgSO4 7.871e-04 8.658e-04 -3.104 -3.063 0.041 -7.92
CaSO4 7.461e-04 7.826e-04 -3.127 -3.106 0.021 7.50
KSO4- 5.125e-05 4.174e-05 -4.290 -4.379 -0.089 14.03
Mg(SO4)2-2 9.826e-06 3.536e-06 -5.008 -5.452 -0.444 24.65
HSO4- 1.434e-08 1.069e-08 -7.843 -7.971 -0.128 40.66
CaHSO4+ 6.121e-10 4.560e-10 -9.213 -9.341 -0.128 (0)
Si 2.215e-05
H4SiO4 2.209e-05 2.317e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.385e-08 3.854e-08 -7.269 -7.414 -0.145 28.37
H2SiO4-2 9.651e-14 2.957e-14 -13.015 -13.529 -0.514 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.08 -5.36 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.34 -8.22 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -22.27 -25.07 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.88 25.32 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.47 CO2
Dolomite -0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -3.76 -5.50 -1.74 MgSO4:7H2O
Gypsum -0.78 -5.36 -4.58 CaSO4:2H2O
H2(g) -11.55 -14.65 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -21.43 -29.36 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.93 -5.50 -1.57 MgSO4:6H2O
Kieserite -4.32 -5.48 -1.16 MgSO4:H2O
Mirabilite -3.64 -4.88 -1.24 Na2SO4:10H2O
O2(g) -60.19 -63.08 -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 -15.80 -10.92 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.34 16.06 21.40 Mg3Si4O10(OH)2
Thenardite -4.55 -4.85 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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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.
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Beginning of batch-reaction calculations.
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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 -4.676e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.254e-03 3.254e-03
Ca 4.397e-03 4.397e-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 = 7.434 Charge balance
pe = -1.771 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18314
Density (g/cm³) = 1.00527
Volume (L) = 1.00578
Viscosity (mPa s) = 0.91380
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.069e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.119e-03
Total CO2 (mol/kg) = 3.254e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 15
Total H = 1.110131e+02
Total O = 5.554979e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.883e-07 2.734e-07 -6.411 -6.563 -0.152 -3.48
H+ 4.622e-08 3.680e-08 -7.335 -7.434 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 1.937e-25
CH4 1.937e-25 2.032e-25 -24.713 -24.692 0.021 35.46
C(4) 3.254e-03
HCO3- 2.687e-03 1.999e-03 -2.571 -2.699 -0.128 25.15
NaHCO3 1.685e-04 1.854e-04 -3.773 -3.732 0.041 31.73
MgHCO3+ 1.655e-04 1.184e-04 -3.781 -3.926 -0.145 5.72
CO2 1.613e-04 1.664e-04 -3.792 -3.779 0.014 34.43
CaHCO3+ 4.394e-05 3.316e-05 -4.357 -4.479 -0.122 9.88
MgCO3 1.174e-05 1.231e-05 -4.930 -4.910 0.021 -17.09
CO3-2 8.314e-06 2.548e-06 -5.080 -5.594 -0.514 -2.19
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
KHCO3 1.968e-06 1.977e-06 -5.706 -5.704 0.002 41.03
(CO2)2 4.848e-10 5.084e-10 -9.314 -9.294 0.021 68.87
Ca 4.397e-03
Ca+2 4.082e-03 1.300e-03 -2.389 -2.886 -0.497 -17.20
CaSO4 2.656e-04 2.786e-04 -3.576 -3.555 0.021 7.50
CaHCO3+ 4.394e-05 3.316e-05 -4.357 -4.479 -0.122 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 7.820e-09 5.826e-09 -8.107 -8.235 -0.128 (0)
CaHSO4+ 9.045e-11 6.739e-11 -10.044 -10.171 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.46
HCl 1.253e-09 1.534e-09 -8.902 -8.814 0.088 (0)
H(0) 6.355e-15
H2 3.178e-15 3.333e-15 -14.498 -14.477 0.021 28.61
K 3.173e-03
K+ 3.122e-03 2.214e-03 -2.506 -2.655 -0.149 9.35
KSO4- 4.984e-05 4.060e-05 -4.302 -4.391 -0.089 14.03
KHCO3 1.968e-06 1.977e-06 -5.706 -5.704 0.002 41.03
Mg 1.652e-02
Mg+2 1.487e-02 5.063e-03 -1.828 -2.296 -0.468 -20.91
MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92
MgHCO3+ 1.655e-04 1.184e-04 -3.781 -3.926 -0.145 5.72
Mg(SO4)2-2 1.763e-05 6.343e-06 -4.754 -5.198 -0.444 24.64
MgCO3 1.174e-05 1.231e-05 -4.930 -4.910 0.021 -17.09
MgOH+ 6.511e-07 4.965e-07 -6.186 -6.304 -0.118 (0)
Na 1.456e-01
Na+ 1.427e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.800e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
NaHCO3 1.685e-04 1.854e-04 -3.773 -3.732 0.041 31.73
NaOH 2.775e-18 2.910e-18 -17.557 -17.536 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.451 -63.431 0.021 30.40
S(-2) 1.721e-22
HS- 1.415e-22 9.965e-23 -21.849 -22.002 -0.152 21.00
H2S 3.057e-23 3.207e-23 -22.515 -22.494 0.021 36.27
S-2 1.111e-27 3.270e-28 -26.954 -27.485 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -46.287 -46.266 0.021 30.09
S(6) 8.777e-03
SO4-2 4.174e-03 1.205e-03 -2.379 -2.919 -0.539 28.43
NaSO4- 2.800e-03 2.089e-03 -2.553 -2.680 -0.127 -0.72
MgSO4 1.452e-03 1.598e-03 -2.838 -2.797 0.041 -7.92
CaSO4 2.656e-04 2.786e-04 -3.576 -3.555 0.021 7.50
KSO4- 4.984e-05 4.060e-05 -4.302 -4.391 -0.089 14.03
Mg(SO4)2-2 1.763e-05 6.343e-06 -4.754 -5.198 -0.444 24.64
HSO4- 5.788e-09 4.313e-09 -8.237 -8.365 -0.128 40.66
CaHSO4+ 9.045e-11 6.739e-11 -10.044 -10.171 -0.128 (0)
Si 2.215e-05
H4SiO4 2.202e-05 2.309e-05 -4.657 -4.637 0.021 52.08
H3SiO4- 1.293e-07 9.252e-08 -6.889 -7.034 -0.145 28.37
H2SiO4-2 5.580e-13 1.710e-13 -12.253 -12.767 -0.514 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.53 -5.81 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.35 -8.23 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -21.89 -24.69 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.76 28.44 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.71 -16.37 -17.08 CaMg(CO3)2
Epsomite -3.49 -5.23 -1.74 MgSO4:7H2O
Gypsum -1.23 -5.81 -4.58 CaSO4:2H2O
H2(g) -11.38 -14.48 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -21.50 -29.44 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.66 -5.23 -1.57 MgSO4:6H2O
Kieserite -4.06 -5.22 -1.16 MgSO4:H2O
Mirabilite -3.65 -4.89 -1.24 Na2SO4:10H2O
O2(g) -60.54 -63.43 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.52 11.24 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.42 11.24 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -16.05 -11.17 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.22 19.18 21.40 Mg3Si4O10(OH)2
Thenardite -4.56 -4.86 -0.30 Na2SO4
**For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm.
For ideal gases, phi = 1.
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End of simulation.
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Reading input data for simulation 6.
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