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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 (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) = 304
Density (g/cm³) = 0.99726
Volume (L) = 1.00300
Viscosity (mPa s) = 0.89187
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) 1.404e-25
CH4 1.404e-25 1.406e-25 -24.853 -24.852 0.000 35.46
C(4) 3.622e-03
HCO3- 3.223e-03 2.998e-03 -2.492 -2.523 -0.032 24.60
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 -3.91
(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) 5.093e-15
H2 2.547e-15 2.549e-15 -14.594 -14.594 0.000 28.61
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -63.193 -63.193 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) = 52731
Density (g/cm³) = 1.02327
Volume (L) = 1.01279
Viscosity (mPa s) = 0.95702
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.741e-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 = 5.563026e+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) 2.240e-03
HCO3- 1.572e-03 1.062e-03 -2.803 -2.974 -0.170 26.61
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96
CO3-2 3.973e-05 8.264e-06 -4.401 -5.083 -0.682 -0.40
CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60
CO2 1.324e-05 1.467e-05 -4.878 -4.834 0.044 34.43
(CO2)2 3.382e-12 3.950e-12 -11.471 -11.403 0.067 68.87
Ca 1.066e-02
Ca+2 9.706e-03 2.427e-03 -2.013 -2.615 -0.602 -16.70
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
CaHCO3+ 4.751e-05 3.288e-05 -4.323 -4.483 -0.160 9.96
CaCO3 2.885e-05 3.369e-05 -4.540 -4.472 0.067 -14.60
CaOH+ 8.777e-08 6.554e-08 -7.057 -7.183 -0.127 (0)
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
HCl 3.826e-10 7.407e-10 -9.417 -9.130 0.287 (0)
H(0) 5.516e-37
H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61
K 1.058e-02
K+ 1.043e-02 6.501e-03 -1.982 -2.187 -0.205 9.66
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
Mg 5.507e-02
Mg+2 4.811e-02 1.389e-02 -1.318 -1.857 -0.540 -20.41
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
MgHCO3+ 2.743e-04 1.725e-04 -3.562 -3.763 -0.201 5.82
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
MgCO3 9.375e-05 1.095e-04 -4.028 -3.961 0.067 -17.09
MgOH+ 1.164e-05 8.204e-06 -4.934 -5.086 -0.152 (0)
Na 4.854e-01
Na+ 4.769e-01 3.422e-01 -0.322 -0.466 -0.144 -0.50
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
NaHCO3 1.700e-04 2.430e-04 -3.770 -3.614 0.155 28.00
NaOH 4.827e-17 5.637e-17 -16.316 -16.249 0.067 (0)
O(0) 6.616e-20
O2 3.308e-20 3.863e-20 -19.480 -19.413 0.067 30.40
S(6) 2.926e-02
SO4-2 1.307e-02 2.378e-03 -1.884 -2.624 -0.740 17.77
NaSO4- 8.339e-03 3.180e-03 -2.079 -2.498 -0.419 20.67
MgSO4 6.339e-03 8.646e-03 -2.198 -2.063 0.135 -0.83
CaSO4 8.788e-04 1.026e-03 -3.056 -2.989 0.067 7.50
Mg(SO4)2-2 2.394e-04 6.773e-05 -3.621 -4.169 -0.548 48.54
KSO4- 1.471e-04 5.683e-05 -3.832 -4.245 -0.413 32.21
HSO4- 1.866e-09 1.393e-09 -8.729 -8.856 -0.127 40.96
CaHSO4+ 5.444e-11 4.065e-11 -10.264 -10.391 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.247e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.209e-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 -0.96 -5.24 -4.28 CaSO4
Aragonite 0.64 -7.70 -8.34 CaCO3
Arcanite -5.12 -7.00 -1.88 K2SO4
Calcite 0.78 -7.70 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.37 35.57 32.20 Mg3Si2O5(OH)4
CO2(g) -3.37 -4.83 -1.47 CO2
Dolomite 2.45 -14.64 -17.08 CaMg(CO3)2
Epsomite -2.80 -4.54 -1.74 MgSO4:7H2O
Gypsum -0.67 -5.26 -4.58 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 -2.97 -4.53 -1.57 MgSO4:6H2O
Kieserite -3.33 -4.49 -1.16 MgSO4:H2O
Mirabilite -2.40 -3.64 -1.24 Na2SO4:10H2O
O2(g) -16.52 -19.41 -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 -3.53 -2.63 0.90 KCl
Talc 6.05 27.45 21.40 Mg3Si4O10(OH)2
Thenardite -3.25 -3.56 -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 = 7.332 Charge balance
pe = 10.251 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18410
Density (g/cm³) = 1.00526
Volume (L) = 1.00580
Viscosity (mPa s) = 0.91134
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.085e-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|) = 0.06
Iterations = 14
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- 3.070e-07 2.160e-07 -6.513 -6.666 -0.153 -3.48
H+ 5.852e-08 4.658e-08 -7.233 -7.332 -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 -119.973 -119.952 0.021 35.46
C(4) 3.207e-03
HCO3- 2.657e-03 1.976e-03 -2.576 -2.704 -0.129 25.45
CO2 2.017e-04 2.082e-04 -3.695 -3.682 0.014 34.43
MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72
NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00
CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88
MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09
CO3-2 6.506e-06 1.989e-06 -5.187 -5.701 -0.515 -2.16
CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60
(CO2)2 7.580e-10 7.953e-10 -9.120 -9.099 0.021 68.87
Ca 4.350e-03
Ca+2 3.970e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20
CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50
CaHCO3+ 4.217e-05 3.180e-05 -4.375 -4.498 -0.123 9.88
CaCO3 4.019e-06 4.216e-06 -5.396 -5.375 0.021 -14.60
CaOH+ 6.000e-09 4.469e-09 -8.222 -8.350 -0.128 (0)
CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.917 -0.147 18.47
HCl 1.582e-09 1.940e-09 -8.801 -8.712 0.089 (0)
H(0) 9.199e-39
H2 4.600e-39 4.826e-39 -38.337 -38.316 0.021 28.61
K 3.173e-03
K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35
KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
Mg 1.652e-02
Mg+2 1.450e-02 4.926e-03 -1.839 -2.307 -0.469 -20.91
MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83
MgHCO3+ 1.592e-04 1.139e-04 -3.798 -3.944 -0.146 5.72
Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98
MgCO3 8.913e-06 9.351e-06 -5.050 -5.029 0.021 -17.09
MgOH+ 5.008e-07 3.817e-07 -6.300 -6.418 -0.118 (0)
Na 1.456e-01
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35
NaHCO3 1.274e-04 1.422e-04 -3.895 -3.847 0.048 28.00
NaOH 2.217e-18 2.326e-18 -17.654 -17.633 0.021 (0)
O(0) 3.372e-16
O2 1.686e-16 1.769e-16 -15.773 -15.752 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -116.991 -117.144 -0.153 21.00
H2S 0.000e+00 0.000e+00 -117.555 -117.534 0.021 36.27
S-2 0.000e+00 0.000e+00 -122.198 -122.730 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -236.368 -236.347 0.021 30.09
S(6) 8.777e-03
SO4-2 5.416e-03 1.560e-03 -2.266 -2.807 -0.541 16.39
MgSO4 1.827e-03 2.012e-03 -2.738 -2.696 0.042 -0.83
NaSO4- 1.121e-03 6.560e-04 -2.950 -3.183 -0.233 17.35
CaSO4 3.335e-04 3.499e-04 -3.477 -3.456 0.021 7.50
Mg(SO4)2-2 2.876e-05 1.033e-05 -4.541 -4.986 -0.445 44.98
KSO4- 2.180e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
HSO4- 9.484e-09 7.063e-09 -8.023 -8.151 -0.128 40.66
CaHSO4+ 1.439e-10 1.071e-10 -9.842 -9.970 -0.128 (0)
Si 2.215e-05
H4SiO4 2.205e-05 2.313e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.024e-07 7.322e-08 -6.990 -7.135 -0.146 28.37
H2SiO4-2 3.497e-13 1.069e-13 -12.456 -12.971 -0.515 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.43 -5.71 -4.28 CaSO4
Aragonite -0.26 -8.60 -8.34 CaCO3
Arcanite -6.23 -8.11 -1.88 K2SO4
Calcite -0.12 -8.60 -8.48 CaCO3
CH4(g) -117.15 -119.95 -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 -3.39 -5.13 -1.74 MgSO4:7H2O
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.22 -38.32 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -116.54 -124.48 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O
Kieserite -3.96 -5.12 -1.16 MgSO4:H2O
Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O
O2(g) -12.86 -15.75 -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 -87.25 -82.37 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.86 18.54 21.40 Mg3Si4O10(OH)2
Thenardite -4.44 -4.74 -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
-----
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 9.985e+00 -1.538e-02
Dolomite 0.00 -17.08 -17.08 1.000e+01 1.001e+01 7.764e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.056e-03 3.056e-03
Ca 1.196e-02 1.196e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.756e-03 8.756e-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 = 7.057 Charge balance
pe = 10.649 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18495
Density (g/cm³) = 1.00533
Volume (L) = 1.00583
Viscosity (mPa s) = 0.91039
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.089e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.723e-03
Total CO2 (mol/kg) = 3.056e-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 = 5.554920e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.631e-07 1.147e-07 -6.788 -6.940 -0.153 -3.48
H+ 1.102e-07 8.770e-08 -6.958 -7.057 -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 -120.722 -120.701 0.021 35.46
C(4) 3.056e-03
HCO3- 2.405e-03 1.788e-03 -2.619 -2.748 -0.129 25.45
CO2 3.436e-04 3.547e-04 -3.464 -3.450 0.014 34.43
NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00
CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88
MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CO3-2 3.130e-06 9.562e-07 -5.505 -6.019 -0.515 -2.15
MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
(CO2)2 2.201e-09 2.309e-09 -8.657 -8.637 0.021 68.87
Ca 1.196e-02
Ca+2 1.090e-02 3.463e-03 -1.962 -2.461 -0.498 -17.20
CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50
CaHCO3+ 1.048e-04 7.901e-05 -3.980 -4.102 -0.123 9.88
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CaOH+ 8.748e-09 6.515e-09 -8.058 -8.186 -0.128 (0)
CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
HCl 2.976e-09 3.652e-09 -8.526 -8.437 0.089 (0)
H(0) 5.232e-39
H2 2.616e-39 2.745e-39 -38.582 -38.561 0.021 28.61
K 3.173e-03
K+ 3.151e-03 2.232e-03 -2.502 -2.651 -0.150 9.35
KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30
Mg 8.756e-03
Mg+2 7.661e-03 2.602e-03 -2.116 -2.585 -0.469 -20.91
MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83
MgHCO3+ 7.615e-05 5.445e-05 -4.118 -4.264 -0.146 5.72
Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98
MgCO3 2.263e-06 2.375e-06 -5.645 -5.624 0.021 -17.09
MgOH+ 1.405e-07 1.071e-07 -6.852 -6.970 -0.118 (0)
Na 1.456e-01
Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35
NaHCO3 1.152e-04 1.287e-04 -3.938 -3.890 0.048 28.00
NaOH 1.177e-18 1.235e-18 -17.929 -17.908 0.021 (0)
O(0) 1.042e-15
O2 5.211e-16 5.468e-16 -15.283 -15.262 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -117.682 -117.834 -0.153 21.00
H2S 0.000e+00 0.000e+00 -117.971 -117.950 0.021 36.27
S-2 0.000e+00 0.000e+00 -123.163 -123.695 -0.533 (0)
(H2S)2 0.000e+00 0.000e+00 -237.199 -237.178 0.021 30.09
S(6) 8.777e-03
SO4-2 5.613e-03 1.615e-03 -2.251 -2.792 -0.541 16.39
NaSO4- 1.162e-03 6.792e-04 -2.935 -3.168 -0.233 17.35
MgSO4 9.996e-04 1.101e-03 -3.000 -2.958 0.042 -0.83
CaSO4 9.480e-04 9.947e-04 -3.023 -3.002 0.021 7.50
KSO4- 2.258e-05 1.325e-05 -4.646 -4.878 -0.231 28.30
Mg(SO4)2-2 1.631e-05 5.855e-06 -4.788 -5.232 -0.445 44.98
HSO4- 1.849e-08 1.377e-08 -7.733 -7.861 -0.128 40.66
CaHSO4+ 7.700e-10 5.734e-10 -9.113 -9.242 -0.128 (0)
Si 2.215e-05
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.450e-08 3.897e-08 -7.264 -7.409 -0.146 28.38
H2SiO4-2 9.894e-14 3.023e-14 -13.005 -13.520 -0.515 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.97 -5.25 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.21 -8.09 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -117.90 -120.70 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.89 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 -3.66 -5.39 -1.74 MgSO4:7H2O
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
H2(g) -35.46 -38.56 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -116.96 -124.89 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.83 -5.39 -1.57 MgSO4:6H2O
Kieserite -4.22 -5.38 -1.16 MgSO4:H2O
Mirabilite -3.51 -4.75 -1.24 Na2SO4:10H2O
O2(g) -12.37 -15.26 -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 -87.42 -82.54 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.34 16.06 21.40 Mg3Si4O10(OH)2
Thenardite -4.43 -4.73 -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 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 -4.542e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.252e-03 3.252e-03
Ca 4.396e-03 4.395e-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 = 7.437 Charge balance
pe = 10.272 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18414
Density (g/cm³) = 1.00526
Volume (L) = 1.00579
Viscosity (mPa s) = 0.91136
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.086e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.116e-03
Total CO2 (mol/kg) = 3.252e-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 = 5.554979e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.910e-07 2.751e-07 -6.408 -6.561 -0.153 -3.48
H+ 4.596e-08 3.658e-08 -7.338 -7.437 -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 -121.070 -121.050 0.021 35.46
C(4) 3.252e-03
HCO3- 2.727e-03 2.027e-03 -2.564 -2.693 -0.129 25.45
MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72
CO2 1.625e-04 1.677e-04 -3.789 -3.775 0.014 34.43
NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00
CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09
CO3-2 8.503e-06 2.599e-06 -5.070 -5.585 -0.515 -2.16
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
(CO2)2 4.923e-10 5.165e-10 -9.308 -9.287 0.021 68.87
Ca 4.396e-03
Ca+2 4.010e-03 1.274e-03 -2.397 -2.895 -0.498 -17.20
CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50
CaHCO3+ 4.370e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
CaCO3 5.302e-06 5.563e-06 -5.276 -5.255 0.021 -14.60
CaOH+ 7.715e-09 5.746e-09 -8.113 -8.241 -0.128 (0)
CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
HCl 1.242e-09 1.524e-09 -8.906 -8.817 0.089 (0)
H(0) 5.161e-39
H2 2.581e-39 2.708e-39 -38.588 -38.567 0.021 28.61
K 3.173e-03
K+ 3.152e-03 2.233e-03 -2.501 -2.651 -0.150 9.35
KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
Mg 1.652e-02
Mg+2 1.449e-02 4.924e-03 -1.839 -2.308 -0.469 -20.91
MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83
MgHCO3+ 1.633e-04 1.168e-04 -3.787 -3.933 -0.146 5.72
Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98
MgCO3 1.164e-05 1.221e-05 -4.934 -4.913 0.021 -17.09
MgOH+ 6.374e-07 4.858e-07 -6.196 -6.314 -0.118 (0)
Na 1.456e-01
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35
NaHCO3 1.307e-04 1.460e-04 -3.884 -3.836 0.048 28.00
NaOH 2.823e-18 2.962e-18 -17.549 -17.528 0.021 (0)
O(0) 1.071e-15
O2 5.356e-16 5.619e-16 -15.271 -15.250 0.021 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -118.101 -118.253 -0.153 21.00
H2S 0.000e+00 0.000e+00 -118.769 -118.748 0.021 36.27
S-2 0.000e+00 0.000e+00 -123.202 -123.734 -0.532 (0)
(H2S)2 0.000e+00 0.000e+00 -238.796 -238.775 0.021 30.09
S(6) 8.777e-03
SO4-2 5.415e-03 1.559e-03 -2.266 -2.807 -0.541 16.39
MgSO4 1.826e-03 2.010e-03 -2.739 -2.697 0.042 -0.83
NaSO4- 1.121e-03 6.558e-04 -2.950 -3.183 -0.233 17.35
CaSO4 3.367e-04 3.532e-04 -3.473 -3.452 0.021 7.50
Mg(SO4)2-2 2.873e-05 1.032e-05 -4.542 -4.986 -0.445 44.98
KSO4- 2.179e-05 1.280e-05 -4.662 -4.893 -0.231 28.29
HSO4- 7.445e-09 5.545e-09 -8.128 -8.256 -0.128 40.66
CaHSO4+ 1.140e-10 8.493e-11 -9.943 -10.071 -0.128 (0)
Si 2.215e-05
H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.302e-07 9.311e-08 -6.885 -7.031 -0.146 28.37
H2SiO4-2 5.664e-13 1.732e-13 -12.247 -12.762 -0.515 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.42 -5.70 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Arcanite -6.23 -8.11 -1.88 K2SO4
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -118.25 -121.05 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.78 28.42 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 -3.39 -5.13 -1.74 MgSO4:7H2O
Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O
H2(g) -35.47 -38.57 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -117.75 -125.69 -7.94 H2S
Halite -3.46 -1.89 1.57 NaCl
Hexahydrite -3.56 -5.13 -1.57 MgSO4:6H2O
Kieserite -3.96 -5.12 -1.16 MgSO4:H2O
Mirabilite -3.53 -4.77 -1.24 Na2SO4:10H2O
O2(g) -12.36 -15.25 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.54 11.22 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.44 11.22 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -88.21 -83.33 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.24 19.16 21.40 Mg3Si4O10(OH)2
Thenardite -4.44 -4.74 -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 6.
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