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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
GAS_BINARY_PARAMETERS
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
MEAN_GAMMAS
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 -42.063 -42.063 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) -39.17 -42.06 -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 -1.953e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.623e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.576e-03 3.576e-03
Ca 1.623e-03 1.623e-03
----------------------------Description of solution----------------------------
pH = 7.295 Charge balance
pe = -1.573 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 307
Density (g/cm³) = 0.99726
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89272
Activity of water = 1.000
Ionic strength (mol/kgw) = 4.826e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.245e-03
Total CO2 (mol/kg) = 3.576e-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 = 5.551499e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 2.154e-07 1.998e-07 -6.667 -6.699 -0.033 -4.07
H+ 5.421e-08 5.066e-08 -7.266 -7.295 -0.029 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.394e-25
CH4 1.394e-25 1.396e-25 -24.856 -24.855 0.000 35.46
C(4) 3.576e-03
HCO3- 3.212e-03 2.987e-03 -2.493 -2.525 -0.032 24.62
CO2 3.400e-04 3.403e-04 -3.469 -3.468 0.000 34.43
CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 9.70
CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.697e-06 2.765e-06 -5.432 -5.558 -0.126 -3.79
(CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87
Ca 1.623e-03
Ca+2 1.602e-03 1.198e-03 -2.795 -2.922 -0.126 -18.02
CaHCO3+ 1.483e-05 1.380e-05 -4.829 -4.860 -0.031 9.70
CaCO3 5.557e-06 5.563e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.227e-09 3.923e-09 -8.374 -8.406 -0.032 (0)
H(0) 5.084e-15
H2 2.542e-15 2.545e-15 -14.595 -14.594 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.174 -63.174 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 -24.86 -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) -60.28 -63.17 -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) = 52942
Density (g/cm³) = 1.02326
Volume (L) = 1.01279
Viscosity (mPa s) = 0.95735
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.736e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.241e-03
Total CO2 (mol/kg) = 2.241e-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- 2.705e-06 1.647e-06 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-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) 2.241e-03
HCO3- 1.549e-03 1.046e-03 -2.810 -2.980 -0.170 25.99
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
CO3-2 3.913e-05 8.142e-06 -4.407 -5.089 -0.682 -0.51
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.442e-05 9.981e-06 -4.841 -5.001 -0.160 9.96
CO2 1.305e-05 1.445e-05 -4.884 -4.840 0.044 34.43
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
(CO2)2 3.283e-12 3.834e-12 -11.484 -11.416 0.067 68.87
Ca 1.066e-02
Ca+2 9.891e-03 2.473e-03 -2.005 -2.607 -0.602 -16.70
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
CaCO3 2.897e-05 3.383e-05 -4.538 -4.471 0.067 -14.60
CaHCO3+ 1.442e-05 9.981e-06 -4.841 -5.001 -0.160 9.96
CaOH+ 8.946e-08 6.680e-08 -7.048 -7.175 -0.127 (0)
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.569e-01 -0.247 -0.447 -0.200 18.79
HCl 3.828e-10 7.408e-10 -9.417 -9.130 0.287 (0)
H(0) 5.517e-37
H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61
K 1.058e-02
K+ 1.033e-02 6.440e-03 -1.986 -2.191 -0.205 9.66
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
KHCO3 2.966e-06 3.009e-06 -5.528 -5.522 0.006 41.03
Mg 5.507e-02
Mg+2 4.842e-02 1.398e-02 -1.315 -1.855 -0.540 -20.41
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
MgHCO3+ 2.720e-04 1.711e-04 -3.565 -3.767 -0.201 5.82
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
MgCO3 9.298e-05 1.086e-04 -4.032 -3.964 0.067 -17.09
MgOH+ 1.172e-05 8.258e-06 -4.931 -5.083 -0.152 (0)
Na 4.854e-01
Na+ 4.758e-01 3.414e-01 -0.323 -0.467 -0.144 -0.50
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
NaHCO3 2.281e-04 3.111e-04 -3.642 -3.507 0.135 31.73
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
O(0) 6.888e-20
O2 3.444e-20 4.022e-20 -19.463 -19.396 0.067 30.40
S(6) 2.926e-02
SO4-2 1.240e-02 2.255e-03 -1.907 -2.647 -0.740 17.12
NaSO4- 9.406e-03 6.765e-03 -2.027 -2.170 -0.143 21.71
MgSO4 6.052e-03 8.253e-03 -2.218 -2.083 0.135 -0.40
CaSO4 7.262e-04 7.781e-04 -3.139 -3.109 0.030 7.22
KSO4- 2.437e-04 2.210e-04 -3.613 -3.656 -0.042 35.14
Mg(SO4)2-2 2.167e-04 6.131e-05 -3.664 -4.212 -0.548 48.71
Na2SO4 9.817e-07 1.126e-06 -6.008 -5.948 0.060 47.96
HSO4- 1.769e-09 1.321e-09 -8.752 -8.879 -0.127 40.96
CaHSO4+ 5.262e-11 3.929e-11 -10.279 -10.406 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.246e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.208e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-10 2.278e-11 -9.961 -10.642 -0.682 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.94 -5.25 -4.31 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.15 -7.03 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.38 35.58 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 2.44 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.82 -4.56 -1.74 MgSO4:7H2O
Gypsum -0.72 -5.27 -4.55 CaSO4:2H2O
H2(g) -33.39 -36.49 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl
Hexahydrite -2.99 -4.55 -1.57 MgSO4:6H2O
Kieserite -3.35 -4.51 -1.16 MgSO4:H2O
Mirabilite -2.96 -3.67 -0.71 Na2SO4:10H2O
O2(g) -16.50 -19.40 -2.89 O2
Quartz -0.09 -4.07 -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 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.06 27.46 21.40 Mg3Si4O10(OH)2
Thenardite -4.23 -3.58 0.65 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 3.175e-03 3.175e-03
Ca 4.334e-03 4.334e-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 = 7.325 Charge balance
pe = 10.568 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18307
Density (g/cm³) = 1.00525
Volume (L) = 1.00579
Viscosity (mPa s) = 0.91318
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.079e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.994e-03
Total CO2 (mol/kg) = 3.175e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 14
Total H = 1.110131e+02
Total O = 5.554957e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.025e-07 2.129e-07 -6.519 -6.672 -0.153 -3.48
H+ 5.938e-08 4.727e-08 -7.226 -7.325 -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 -122.455 -122.434 0.021 35.46
C(4) 3.175e-03
HCO3- 2.616e-03 1.946e-03 -2.582 -2.711 -0.129 25.15
CO2 2.016e-04 2.080e-04 -3.696 -3.682 0.014 34.43
NaHCO3 1.650e-04 1.816e-04 -3.782 -3.741 0.042 31.73
MgHCO3+ 1.585e-04 1.134e-04 -3.800 -3.945 -0.145 5.72
CaHCO3+ 1.287e-05 9.706e-06 -4.890 -5.013 -0.122 9.88
MgCO3 8.746e-06 9.174e-06 -5.058 -5.037 0.021 -17.09
CO3-2 6.309e-06 1.931e-06 -5.200 -5.714 -0.514 -2.18
CaCO3 3.998e-06 4.194e-06 -5.398 -5.377 0.021 -14.60
KHCO3 1.909e-06 1.918e-06 -5.719 -5.717 0.002 41.03
(CO2)2 7.573e-10 7.945e-10 -9.121 -9.100 0.021 68.87
Ca 4.334e-03
Ca+2 4.066e-03 1.293e-03 -2.391 -2.888 -0.498 -17.20
CaSO4 2.509e-04 2.563e-04 -3.600 -3.591 0.009 7.22
CaHCO3+ 1.287e-05 9.706e-06 -4.890 -5.013 -0.122 9.88
CaCO3 3.998e-06 4.194e-06 -5.398 -5.377 0.021 -14.60
CaOH+ 6.059e-09 4.513e-09 -8.218 -8.346 -0.128 (0)
CaHSO4+ 1.363e-10 1.015e-10 -9.865 -9.993 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 1.607e-09 1.970e-09 -8.794 -8.706 0.088 (0)
H(0) 2.205e-39
H2 1.103e-39 1.157e-39 -38.958 -38.937 0.021 28.61
K 3.173e-03
K+ 3.113e-03 2.207e-03 -2.507 -2.656 -0.149 9.35
KSO4- 5.857e-05 4.771e-05 -4.232 -4.321 -0.089 28.76
KHCO3 1.909e-06 1.918e-06 -5.719 -5.717 0.002 41.03
Mg 1.652e-02
Mg+2 1.464e-02 4.980e-03 -1.834 -2.303 -0.468 -20.91
MgSO4 1.684e-03 1.853e-03 -2.774 -2.732 0.042 -0.40
MgHCO3+ 1.585e-04 1.134e-04 -3.800 -3.945 -0.145 5.72
Mg(SO4)2-2 2.413e-05 8.674e-06 -4.617 -5.062 -0.444 45.19
MgCO3 8.746e-06 9.174e-06 -5.058 -5.037 0.021 -17.09
MgOH+ 4.988e-07 3.802e-07 -6.302 -6.420 -0.118 (0)
Na 1.456e-01
Na+ 1.437e-01 1.072e-01 -0.843 -0.970 -0.127 -0.92
NaSO4- 1.806e-03 1.338e-03 -2.743 -2.874 -0.130 19.24
NaHCO3 1.650e-04 1.816e-04 -3.782 -3.741 0.042 31.73
Na2SO4 6.700e-08 6.990e-08 -7.174 -7.156 0.018 47.96
O(0) 6.112e-15
O2 3.056e-15 3.206e-15 -14.515 -14.494 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.507 -119.660 -0.153 21.00
H2S 0.000e+00 0.000e+00 -120.064 -120.044 0.021 36.27
S-2 0.000e+00 0.000e+00 -124.720 -125.252 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -241.386 -241.365 0.021 30.09
S(6) 8.777e-03
SO4-2 4.930e-03 1.421e-03 -2.307 -2.847 -0.540 15.57
NaSO4- 1.806e-03 1.338e-03 -2.743 -2.874 -0.130 19.24
MgSO4 1.684e-03 1.853e-03 -2.774 -2.732 0.042 -0.40
CaSO4 2.509e-04 2.563e-04 -3.600 -3.591 0.009 7.22
KSO4- 5.857e-05 4.771e-05 -4.232 -4.321 -0.089 28.76
Mg(SO4)2-2 2.413e-05 8.674e-06 -4.617 -5.062 -0.444 45.19
Na2SO4 6.700e-08 6.990e-08 -7.174 -7.156 0.018 47.96
HSO4- 8.768e-09 6.531e-09 -8.057 -8.185 -0.128 40.66
CaHSO4+ 1.363e-10 1.015e-10 -9.865 -9.993 -0.128 (0)
Si 2.215e-05
H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.008e-07 7.214e-08 -6.996 -7.142 -0.145 28.37
H2SiO4-2 3.393e-13 1.038e-13 -12.469 -12.984 -0.514 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.42 -5.74 -4.31 CaSO4
Aragonite -0.27 -8.60 -8.34 CaCO3
Arcanite -6.28 -8.16 -1.88 K2SO4
Calcite -0.12 -8.60 -8.48 CaCO3
CH4(g) -119.63 -122.43 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.43 27.77 32.20 Mg3Si2O5(OH)4
CO2(g) -2.21 -3.68 -1.47 CO2
Dolomite 0.46 -16.62 -17.08 CaMg(CO3)2
Epsomite -3.43 -5.17 -1.74 MgSO4:7H2O
Gypsum -1.19 -5.74 -4.55 CaSO4:2H2O
H2(g) -35.84 -38.94 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.05 -126.99 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.60 -5.17 -1.57 MgSO4:6H2O
Kieserite -3.99 -5.15 -1.16 MgSO4:H2O
Mirabilite -4.11 -4.81 -0.71 Na2SO4:10H2O
O2(g) -11.60 -14.49 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.97 10.79 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.87 10.79 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.14 -84.26 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.89 18.51 21.40 Mg3Si4O10(OH)2
Thenardite -5.44 -4.79 0.65 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 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
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TITLE
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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 9.985e+00 -1.521e-02
Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.684e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.020e-03 3.020e-03
Ca 1.186e-02 1.186e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.836e-03 8.836e-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 = 7.050 Charge balance
pe = 10.837 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18488
Density (g/cm³) = 1.00533
Volume (L) = 1.00583
Viscosity (mPa s) = 0.91208
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.086e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.682e-03
Total CO2 (mol/kg) = 3.020e-03
Temperature (°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 = 5.554911e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.605e-07 1.129e-07 -6.795 -6.947 -0.153 -3.48
H+ 1.120e-07 8.914e-08 -6.951 -7.050 -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 -122.163 -122.142 0.021 35.46
C(4) 3.020e-03
HCO3- 2.398e-03 1.783e-03 -2.620 -2.749 -0.129 25.15
CO2 3.483e-04 3.595e-04 -3.458 -3.444 0.014 34.43
NaHCO3 1.511e-04 1.663e-04 -3.821 -3.779 0.042 31.73
MgHCO3+ 7.738e-05 5.534e-05 -4.111 -4.257 -0.146 5.72
CaHCO3+ 3.220e-05 2.428e-05 -4.492 -4.615 -0.123 9.88
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CO3-2 3.069e-06 9.382e-07 -5.513 -6.028 -0.515 -2.18
MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
KHCO3 1.748e-06 1.756e-06 -5.758 -5.756 0.002 41.03
(CO2)2 2.261e-09 2.372e-09 -8.646 -8.625 0.021 68.87
Ca 1.186e-02
Ca+2 1.111e-02 3.530e-03 -1.954 -2.452 -0.498 -17.20
CaSO4 7.150e-04 7.304e-04 -3.146 -3.136 0.009 7.22
CaHCO3+ 3.220e-05 2.428e-05 -4.492 -4.615 -0.123 9.88
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CaOH+ 8.772e-09 6.533e-09 -8.057 -8.185 -0.128 (0)
CaHSO4+ 7.326e-10 5.456e-10 -9.135 -9.263 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
HCl 3.026e-09 3.713e-09 -8.519 -8.430 0.089 (0)
H(0) 2.275e-39
H2 1.137e-39 1.193e-39 -38.944 -38.923 0.021 28.61
K 3.173e-03
K+ 3.111e-03 2.204e-03 -2.507 -2.657 -0.150 9.35
KSO4- 6.108e-05 4.975e-05 -4.214 -4.303 -0.089 28.78
KHCO3 1.748e-06 1.756e-06 -5.758 -5.756 0.002 41.03
Mg 8.836e-03
Mg+2 7.806e-03 2.652e-03 -2.108 -2.576 -0.469 -20.91
MgSO4 9.360e-04 1.030e-03 -3.029 -2.987 0.042 -0.40
MgHCO3+ 7.738e-05 5.534e-05 -4.111 -4.257 -0.146 5.72
Mg(SO4)2-2 1.402e-05 5.035e-06 -4.853 -5.298 -0.445 45.20
MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgOH+ 1.409e-07 1.074e-07 -6.851 -6.969 -0.118 (0)
Na 1.456e-01
Na+ 1.436e-01 1.071e-01 -0.843 -0.970 -0.127 -0.92
NaSO4- 1.884e-03 1.396e-03 -2.725 -2.855 -0.130 19.24
NaHCO3 1.511e-04 1.663e-04 -3.821 -3.779 0.042 31.73
Na2SO4 6.984e-08 7.287e-08 -7.156 -7.137 0.018 47.96
O(0) 5.741e-15
O2 2.870e-15 3.012e-15 -14.542 -14.521 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.159 -119.311 -0.153 21.00
H2S 0.000e+00 0.000e+00 -119.440 -119.420 0.021 36.27
S-2 0.000e+00 0.000e+00 -124.647 -125.179 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -240.138 -240.117 0.021 30.09
S(6) 8.777e-03
SO4-2 5.153e-03 1.484e-03 -2.288 -2.829 -0.541 15.57
NaSO4- 1.884e-03 1.396e-03 -2.725 -2.855 -0.130 19.24
MgSO4 9.360e-04 1.030e-03 -3.029 -2.987 0.042 -0.40
CaSO4 7.150e-04 7.304e-04 -3.146 -3.136 0.009 7.22
KSO4- 6.108e-05 4.975e-05 -4.214 -4.303 -0.089 28.78
Mg(SO4)2-2 1.402e-05 5.035e-06 -4.853 -5.298 -0.445 45.20
Na2SO4 6.984e-08 7.287e-08 -7.156 -7.137 0.018 47.96
HSO4- 1.726e-08 1.286e-08 -7.763 -7.891 -0.128 40.66
CaHSO4+ 7.326e-10 5.456e-10 -9.135 -9.263 -0.128 (0)
Si 2.215e-05
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.362e-08 3.834e-08 -7.271 -7.416 -0.146 28.37
H2SiO4-2 9.573e-14 2.926e-14 -13.019 -13.534 -0.515 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.97 -5.28 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.26 -8.14 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -119.34 -122.14 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.44 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -3.68 -5.42 -1.74 MgSO4:7H2O
Gypsum -0.74 -5.29 -4.55 CaSO4:2H2O
H2(g) -35.82 -38.92 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -118.43 -126.36 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.85 -5.42 -1.57 MgSO4:6H2O
Kieserite -4.25 -5.41 -1.16 MgSO4:H2O
Mirabilite -4.09 -4.79 -0.71 Na2SO4:10H2O
O2(g) -11.63 -14.52 -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 -88.53 -83.65 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
Thenardite -5.42 -4.77 0.65 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 5.
------------------------------------
TITLE Example 3, part E.--Equilibrate mixture with calcite only.
EQUILIBRIUM_PHASES 2
Calcite 0.0
USE solution 3
END
-----
TITLE
-----
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 -4.599e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.221e-03 3.221e-03
Ca 4.380e-03 4.380e-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 = 7.432 Charge balance
pe = 10.454 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18311
Density (g/cm³) = 1.00526
Volume (L) = 1.00579
Viscosity (mPa s) = 0.91325
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.080e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.086e-03
Total CO2 (mol/kg) = 3.221e-03
Temperature (°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 = 5.554971e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.868e-07 2.722e-07 -6.413 -6.565 -0.153 -3.48
H+ 4.644e-08 3.697e-08 -7.333 -7.432 -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 -122.495 -122.474 0.021 35.46
C(4) 3.221e-03
HCO3- 2.687e-03 1.998e-03 -2.571 -2.699 -0.129 25.15
NaHCO3 1.695e-04 1.865e-04 -3.771 -3.729 0.042 31.73
MgHCO3+ 1.627e-04 1.164e-04 -3.789 -3.934 -0.145 5.72
CO2 1.619e-04 1.671e-04 -3.791 -3.777 0.014 34.43
CaHCO3+ 1.335e-05 1.007e-05 -4.875 -4.997 -0.123 9.88
MgCO3 1.148e-05 1.204e-05 -4.940 -4.919 0.021 -17.09
CO3-2 8.287e-06 2.535e-06 -5.082 -5.596 -0.514 -2.18
CaCO3 5.303e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
KHCO3 1.961e-06 1.970e-06 -5.708 -5.706 0.002 41.03
(CO2)2 4.884e-10 5.124e-10 -9.311 -9.290 0.021 68.87
Ca 4.380e-03
Ca+2 4.108e-03 1.306e-03 -2.386 -2.884 -0.498 -17.20
CaSO4 2.534e-04 2.589e-04 -3.596 -3.587 0.009 7.22
CaHCO3+ 1.335e-05 1.007e-05 -4.875 -4.997 -0.123 9.88
CaCO3 5.303e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 7.826e-09 5.830e-09 -8.106 -8.234 -0.128 (0)
CaHSO4+ 1.076e-10 8.018e-11 -9.968 -10.096 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47
HCl 1.256e-09 1.540e-09 -8.901 -8.812 0.089 (0)
H(0) 2.275e-39
H2 1.138e-39 1.194e-39 -38.944 -38.923 0.021 28.61
K 3.173e-03
K+ 3.113e-03 2.206e-03 -2.507 -2.656 -0.149 9.35
KSO4- 5.855e-05 4.770e-05 -4.232 -4.322 -0.089 28.76
KHCO3 1.961e-06 1.970e-06 -5.708 -5.706 0.002 41.03
Mg 1.652e-02
Mg+2 1.464e-02 4.977e-03 -1.834 -2.303 -0.469 -20.91
MgSO4 1.682e-03 1.852e-03 -2.774 -2.732 0.042 -0.40
MgHCO3+ 1.627e-04 1.164e-04 -3.789 -3.934 -0.145 5.72
Mg(SO4)2-2 2.411e-05 8.664e-06 -4.618 -5.062 -0.444 45.19
MgCO3 1.148e-05 1.204e-05 -4.940 -4.919 0.021 -17.09
MgOH+ 6.375e-07 4.860e-07 -6.196 -6.313 -0.118 (0)
Na 1.456e-01
Na+ 1.437e-01 1.072e-01 -0.843 -0.970 -0.127 -0.92
NaSO4- 1.805e-03 1.337e-03 -2.743 -2.874 -0.130 19.24
NaHCO3 1.695e-04 1.865e-04 -3.771 -3.729 0.042 31.73
Na2SO4 6.697e-08 6.987e-08 -7.174 -7.156 0.018 47.96
O(0) 5.739e-15
O2 2.869e-15 3.010e-15 -14.542 -14.521 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.559 -119.712 -0.153 21.00
H2S 0.000e+00 0.000e+00 -120.223 -120.203 0.021 36.27
S-2 0.000e+00 0.000e+00 -124.666 -125.198 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -241.704 -241.683 0.021 30.09
S(6) 8.777e-03
SO4-2 4.930e-03 1.421e-03 -2.307 -2.847 -0.540 15.57
NaSO4- 1.805e-03 1.337e-03 -2.743 -2.874 -0.130 19.24
MgSO4 1.682e-03 1.852e-03 -2.774 -2.732 0.042 -0.40
CaSO4 2.534e-04 2.589e-04 -3.596 -3.587 0.009 7.22
KSO4- 5.855e-05 4.770e-05 -4.232 -4.322 -0.089 28.76
Mg(SO4)2-2 2.411e-05 8.664e-06 -4.618 -5.062 -0.444 45.19
Na2SO4 6.697e-08 6.987e-08 -7.174 -7.156 0.018 47.96
HSO4- 6.855e-09 5.106e-09 -8.164 -8.292 -0.128 40.66
CaHSO4+ 1.076e-10 8.018e-11 -9.968 -10.096 -0.128 (0)
Si 2.215e-05
H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.288e-07 9.214e-08 -6.890 -7.036 -0.145 28.37
H2SiO4-2 5.542e-13 1.696e-13 -12.256 -12.771 -0.514 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.42 -5.73 -4.31 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.28 -8.16 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -119.67 -122.47 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.79 28.41 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.71 -16.38 -17.08 CaMg(CO3)2
Epsomite -3.43 -5.17 -1.74 MgSO4:7H2O
Gypsum -1.19 -5.74 -4.55 CaSO4:2H2O
H2(g) -35.82 -38.92 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.21 -127.14 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.60 -5.17 -1.57 MgSO4:6H2O
Kieserite -3.99 -5.15 -1.16 MgSO4:H2O
Mirabilite -4.11 -4.81 -0.71 Na2SO4:10H2O
O2(g) -11.63 -14.52 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.55 11.21 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.45 11.21 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.31 -84.43 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.25 19.15 21.40 Mg3Si4O10(OH)2
Thenardite -5.44 -4.79 0.65 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 6.
------------------------------------
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