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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 -42.080 -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 -1.953e-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 -63.192 -63.191 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) -60.30 -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) = 52856
Density (g/cm³) = 1.02328
Volume (L) = 1.01278
Viscosity (mPa s) = 0.96030
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.704e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.238e-03
Total CO2 (mol/kg) = 2.238e-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 = 5.563026e+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 -2.63
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) 2.238e-03
HCO3- 1.541e-03 1.041e-03 -2.812 -2.982 -0.170 25.99
MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 0.067 -17.09
CO3-2 3.889e-05 8.104e-06 -4.410 -5.091 -0.681 -0.52
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 9.96
CO2 1.299e-05 1.438e-05 -4.886 -4.842 0.044 34.43
KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03
(CO2)2 3.254e-12 3.798e-12 -11.488 -11.420 0.067 68.87
Ca 1.066e-02
Ca+2 9.964e-03 2.493e-03 -2.002 -2.603 -0.602 -16.70
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
CaCO3 2.908e-05 3.393e-05 -4.536 -4.469 0.067 -14.60
CaHCO3+ 1.446e-05 1.001e-05 -4.840 -5.000 -0.160 9.96
CaOH+ 9.020e-08 6.732e-08 -7.045 -7.172 -0.127 (0)
CaHSO4+ 4.048e-11 3.021e-11 -10.393 -10.520 -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 1.696e-04 -3.728 -3.770 -0.043 11.34
KHCO3 2.970e-06 3.013e-06 -5.527 -5.521 0.006 41.03
Mg 5.507e-02
Mg+2 4.979e-02 1.437e-02 -1.303 -1.842 -0.540 -20.42
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
MgHCO3+ 2.783e-04 1.751e-04 -3.556 -3.757 -0.201 5.82
Mg(SO4)2-2 1.296e-04 3.671e-05 -3.887 -4.435 -0.548 32.91
MgCO3 9.524e-05 1.111e-04 -4.021 -3.954 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 9.473e-03 -1.855 -2.024 -0.168 8.22
NaHCO3 2.252e-04 3.066e-04 -3.647 -3.513 0.134 31.73
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 9.473e-03 -1.855 -2.024 -0.168 8.22
SO4-2 9.440e-03 1.721e-03 -2.025 -2.764 -0.739 38.42
MgSO4 4.756e-03 6.476e-03 -2.323 -2.189 0.134 -7.92
CaSO4 6.537e-04 7.628e-04 -3.185 -3.118 0.067 7.50
KSO4- 1.873e-04 1.696e-04 -3.728 -3.770 -0.043 11.34
Mg(SO4)2-2 1.296e-04 3.671e-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+ 4.048e-11 3.021e-11 -10.393 -10.520 -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 2.017e-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 0.64 -7.69 -8.34 CaCO3
Arcanite -5.26 -7.14 -1.88 K2SO4
Calcite 0.79 -7.69 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.41 35.62 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.84 -1.47 CO2
Dolomite 2.46 -14.63 -17.08 CaMg(CO3)2
Epsomite -2.93 -4.67 -1.74 MgSO4:7H2O
Gypsum -0.80 -5.38 -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 3.175e-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 = 7.327 Charge balance
pe = 10.559 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18310
Density (g/cm³) = 1.00527
Volume (L) = 1.00578
Viscosity (mPa s) = 0.91375
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.068e-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|) = 0.07
Iterations = 16
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- 3.031e-07 2.134e-07 -6.518 -6.671 -0.152 -3.48
H+ 5.921e-08 4.715e-08 -7.228 -7.327 -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 -122.396 -122.375 0.021 35.46
C(4) 3.175e-03
HCO3- 2.615e-03 1.945e-03 -2.583 -2.711 -0.128 25.15
CO2 2.010e-04 2.074e-04 -3.697 -3.683 0.014 34.43
NaHCO3 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73
MgHCO3+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72
CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 9.88
MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09
CO3-2 6.313e-06 1.935e-06 -5.200 -5.713 -0.514 -2.19
CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60
KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 0.002 41.03
(CO2)2 7.531e-10 7.898e-10 -9.123 -9.102 0.021 68.87
Ca 4.334e-03
Ca+2 4.054e-03 1.291e-03 -2.392 -2.889 -0.497 -17.20
CaSO4 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50
CaHCO3+ 1.284e-05 9.686e-06 -4.892 -5.014 -0.122 9.88
CaCO3 4.001e-06 4.196e-06 -5.398 -5.377 0.021 -14.60
CaOH+ 6.063e-09 4.517e-09 -8.217 -8.345 -0.128 (0)
CaHSO4+ 1.151e-10 8.576e-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 1.605e-09 1.965e-09 -8.795 -8.707 0.088 (0)
H(0) 2.283e-39
H2 1.142e-39 1.197e-39 -38.942 -38.922 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 4.061e-05 -4.302 -4.391 -0.089 14.03
KHCO3 1.915e-06 1.924e-06 -5.718 -5.716 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+ 1.611e-04 1.153e-04 -3.793 -3.938 -0.145 5.72
Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64
MgCO3 8.919e-06 9.354e-06 -5.050 -5.029 0.021 -17.09
MgOH+ 5.085e-07 3.878e-07 -6.294 -6.411 -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 1.640e-04 1.804e-04 -3.785 -3.744 0.041 31.73
O(0) 5.481e-15
O2 2.740e-15 2.874e-15 -14.562 -14.541 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.520 -119.672 -0.152 21.00
H2S 0.000e+00 0.000e+00 -120.078 -120.057 0.021 36.27
S-2 0.000e+00 0.000e+00 -124.733 -125.264 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -241.413 -241.393 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 2.639e-04 2.767e-04 -3.579 -3.558 0.021 7.50
KSO4- 4.986e-05 4.061e-05 -4.302 -4.391 -0.089 14.03
Mg(SO4)2-2 1.764e-05 6.349e-06 -4.754 -5.197 -0.444 24.64
HSO4- 7.416e-09 5.526e-09 -8.130 -8.258 -0.128 40.66
CaHSO4+ 1.151e-10 8.576e-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- 1.010e-07 7.231e-08 -6.996 -7.141 -0.145 28.37
H2SiO4-2 3.404e-13 1.043e-13 -12.468 -12.982 -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) -119.57 -122.37 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.40 27.80 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) -35.82 -38.92 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.06 -127.00 -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) -11.65 -14.54 -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 -89.17 -84.29 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.86 18.54 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.
------------------
------------------------------------
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.
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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 -1.541e-02
Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.786e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.016e-03 3.016e-03
Ca 1.196e-02 1.196e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.734e-03 8.734e-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 = 7.047 Charge balance
pe = 10.928 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18478
Density (g/cm³) = 1.00533
Volume (L) = 1.00582
Viscosity (mPa s) = 0.91253
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.071e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.677e-03
Total CO2 (mol/kg) = 3.016e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 5
Total H = 1.110131e+02
Total O = 5.554910e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.593e-07 1.121e-07 -6.798 -6.950 -0.152 -3.48
H+ 1.127e-07 8.972e-08 -6.948 -7.047 -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 -122.866 -122.845 0.021 35.46
C(4) 3.016e-03
HCO3- 2.394e-03 1.781e-03 -2.621 -2.749 -0.128 25.15
CO2 3.502e-04 3.614e-04 -3.456 -3.442 0.014 34.43
NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73
MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72
CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CO3-2 3.038e-06 9.308e-07 -5.517 -6.031 -0.514 -2.19
MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03
(CO2)2 2.285e-09 2.397e-09 -8.641 -8.620 0.021 68.87
Ca 1.196e-02
Ca+2 1.118e-02 3.558e-03 -1.952 -2.449 -0.497 -17.20
CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50
CaHCO3+ 3.239e-05 2.444e-05 -4.490 -4.612 -0.122 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 8.781e-09 6.542e-09 -8.056 -8.184 -0.128 (0)
CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 3.053e-09 3.740e-09 -8.515 -8.427 0.088 (0)
H(0) 1.516e-39
H2 7.579e-40 7.949e-40 -39.120 -39.100 0.021 28.61
K 3.173e-03
K+ 3.120e-03 2.213e-03 -2.506 -2.655 -0.149 9.35
KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03
KHCO3 1.752e-06 1.760e-06 -5.756 -5.754 0.002 41.03
Mg 8.734e-03
Mg+2 7.855e-03 2.674e-03 -2.105 -2.573 -0.468 -20.91
MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92
MgHCO3+ 7.783e-05 5.571e-05 -4.109 -4.254 -0.145 5.72
Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65
MgCO3 2.264e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgOH+ 1.410e-07 1.076e-07 -6.851 -6.968 -0.118 (0)
Na 1.456e-01
Na+ 1.426e-01 1.064e-01 -0.846 -0.973 -0.127 -0.92
NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71
NaHCO3 1.500e-04 1.650e-04 -3.824 -3.782 0.041 31.73
O(0) 1.243e-14
O2 6.216e-15 6.519e-15 -14.207 -14.186 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -119.940 -120.092 -0.152 21.00
H2S 0.000e+00 0.000e+00 -120.218 -120.198 0.021 36.27
S-2 0.000e+00 0.000e+00 -125.432 -125.963 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -241.694 -241.674 0.021 30.09
S(6) 8.777e-03
SO4-2 4.293e-03 1.239e-03 -2.367 -2.907 -0.540 28.43
NaSO4- 2.878e-03 2.146e-03 -2.541 -2.668 -0.127 -0.71
MgSO4 7.885e-04 8.675e-04 -3.103 -3.062 0.041 -7.92
CaSO4 7.475e-04 7.840e-04 -3.126 -3.106 0.021 7.50
KSO4- 5.122e-05 4.172e-05 -4.291 -4.380 -0.089 14.03
Mg(SO4)2-2 9.841e-06 3.541e-06 -5.007 -5.451 -0.444 24.65
HSO4- 1.451e-08 1.081e-08 -7.838 -7.966 -0.128 40.66
CaHSO4+ 6.206e-10 4.624e-10 -9.207 -9.335 -0.128 (0)
Si 2.215e-05
H4SiO4 2.209e-05 2.317e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.321e-08 3.808e-08 -7.274 -7.419 -0.145 28.37
H2SiO4-2 9.424e-14 2.887e-14 -13.026 -13.540 -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) -120.04 -122.85 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.91 25.29 32.20 Mg3Si2O5(OH)4
CO2(g) -1.97 -3.44 -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) -36.00 -39.10 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.20 -127.14 -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) -11.29 -14.19 -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 -89.13 -84.25 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.36 16.03 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 -4.587e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.221e-03 3.220e-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 = 7.433 Charge balance
pe = 10.542 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18314
Density (g/cm³) = 1.00527
Volume (L) = 1.00578
Viscosity (mPa s) = 0.91382
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.069e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.085e-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|) = 0.07
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- 3.874e-07 2.728e-07 -6.412 -6.564 -0.152 -3.48
H+ 4.632e-08 3.688e-08 -7.334 -7.433 -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 -123.204 -123.183 0.021 35.46
C(4) 3.221e-03
HCO3- 2.685e-03 1.998e-03 -2.571 -2.699 -0.128 25.15
NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73
MgHCO3+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72
CO2 1.615e-04 1.666e-04 -3.792 -3.778 0.014 34.43
CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 9.88
MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09
CO3-2 8.287e-06 2.540e-06 -5.082 -5.595 -0.514 -2.19
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
KHCO3 1.967e-06 1.975e-06 -5.706 -5.704 0.002 41.03
(CO2)2 4.860e-10 5.097e-10 -9.313 -9.293 0.021 68.87
Ca 4.380e-03
Ca+2 4.095e-03 1.304e-03 -2.388 -2.885 -0.497 -17.20
CaSO4 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50
CaHCO3+ 1.332e-05 1.005e-05 -4.876 -4.998 -0.122 9.88
CaCO3 5.304e-06 5.563e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 7.828e-09 5.832e-09 -8.106 -8.234 -0.128 (0)
CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.210e-01 -0.770 -0.917 -0.147 18.47
HCl 1.255e-09 1.538e-09 -8.901 -8.813 0.088 (0)
H(0) 1.514e-39
H2 7.572e-40 7.942e-40 -39.121 -39.100 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 -4.392 -0.089 14.03
KHCO3 1.967e-06 1.975e-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+ 1.653e-04 1.183e-04 -3.782 -3.927 -0.145 5.72
Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64
MgCO3 1.170e-05 1.227e-05 -4.932 -4.911 0.021 -17.09
MgOH+ 6.496e-07 4.954e-07 -6.187 -6.305 -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 2.088e-03 -2.553 -2.680 -0.127 -0.72
NaHCO3 1.684e-04 1.852e-04 -3.774 -3.732 0.041 31.73
O(0) 1.246e-14
O2 6.228e-15 6.532e-15 -14.206 -14.185 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -120.340 -120.492 -0.152 21.00
H2S 0.000e+00 0.000e+00 -121.004 -120.984 0.021 36.27
S-2 0.000e+00 0.000e+00 -125.446 -125.977 -0.531 (0)
(H2S)2 0.000e+00 0.000e+00 -243.266 -243.245 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 2.088e-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 2.664e-04 2.794e-04 -3.574 -3.554 0.021 7.50
KSO4- 4.984e-05 4.060e-05 -4.302 -4.392 -0.089 14.03
Mg(SO4)2-2 1.762e-05 6.342e-06 -4.754 -5.198 -0.444 24.64
HSO4- 5.801e-09 4.322e-09 -8.237 -8.364 -0.128 40.66
CaHSO4+ 9.093e-11 6.775e-11 -10.041 -10.169 -0.128 (0)
Si 2.215e-05
H4SiO4 2.202e-05 2.309e-05 -4.657 -4.637 0.021 52.08
H3SiO4- 1.290e-07 9.232e-08 -6.890 -7.035 -0.145 28.37
H2SiO4-2 5.555e-13 1.703e-13 -12.255 -12.769 -0.514 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.53 -5.80 -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) -120.38 -123.18 -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) -36.00 -39.10 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -119.99 -127.93 -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) -11.29 -14.18 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.53 11.23 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.43 11.23 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -89.92 -85.03 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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