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iphreeqc/phreeqc3-examples/ex3.out
Scott Charlton d5345a7aee Add 'phreeqc3-examples/' from commit 'e977363da4c1ae1708ebddca38d5312b6813a337' 
git-subtree-dir: phreeqc3-examples
git-subtree-mainline: 8de0e98ed90bb2b639659c820168ab18c1062992
git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
2018-07-31 16:55:50 -06:00

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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
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
Total carbon (mol/kg) = 0.000e+00
Total CO2 (mol/kg) = 0.000e+00
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 -1.646e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.622e-03 3.622e-03
Ca 1.646e-03 1.646e-03
----------------------------Description of solution----------------------------
pH = 7.297 Charge balance
pe = -1.575 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 299
Density (g/cm³) = 0.99726
Volume (L) = 1.00300
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+ 5.401e-08 5.048e-08 -7.268 -7.297 -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 1.395e-25 -24.856 -24.855 0.000 35.46
C(4) 3.622e-03
HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032 24.73
CO2 3.399e-04 3.403e-04 -3.469 -3.468 0.000 34.43
CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.724e-06 2.785e-06 -5.429 -5.555 -0.126 -5.13
(CO2)2 2.123e-09 2.125e-09 -8.673 -8.673 0.000 68.87
Ca 1.646e-03
Ca+2 1.591e-03 1.189e-03 -2.798 -2.925 -0.126 -18.02
CaHCO3+ 4.887e-05 4.549e-05 -4.311 -4.342 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.213e-09 3.910e-09 -8.375 -8.408 -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) = 52630
Density (g/cm³) = 1.02323
Volume (L) = 1.01282
Activity of water = 0.981
Ionic strength (mol/kgw) = 6.747e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.182e-03
Total CO2 (mol/kg) = 2.182e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 7.967e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110147e+02
Total O = 5.563009e+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+ 7.984e-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) 2.182e-03
HCO3- 1.485e-03 1.003e-03 -2.828 -2.999 -0.171 26.98
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80
MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88
CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
CO3-2 3.753e-05 7.804e-06 -4.426 -5.108 -0.682 -1.97
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
CO2 1.186e-05 1.385e-05 -4.926 -4.858 0.067 34.43
(CO2)2 3.016e-12 3.523e-12 -11.521 -11.453 0.067 68.87
Ca 1.066e-02
Ca+2 9.634e-03 2.409e-03 -2.016 -2.618 -0.602 -16.69
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
CaHCO3+ 4.454e-05 3.081e-05 -4.351 -4.511 -0.160 9.96
CaCO3 2.703e-05 3.158e-05 -4.568 -4.501 0.067 -14.60
CaOH+ 8.711e-08 6.505e-08 -7.060 -7.187 -0.127 (0)
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.568e-01 -0.247 -0.448 -0.200 18.79
H(0) 5.515e-37
H2 2.758e-37 3.221e-37 -36.559 -36.492 0.067 28.61
K 1.058e-02
K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.66
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85
Mg 5.507e-02
Mg+2 4.754e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.560e-04 1.610e-04 -3.592 -3.793 -0.201 5.82
MgCO3 8.748e-05 1.022e-04 -4.058 -3.991 0.067 -17.09
MgOH+ 1.151e-05 8.107e-06 -4.939 -5.091 -0.152 (0)
Na 4.854e-01
Na+ 4.785e-01 3.434e-01 -0.320 -0.464 -0.144 -0.50
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21
NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 1.80
NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 2.88
NaOH 4.843e-17 5.657e-17 -16.315 -16.247 0.067 (0)
O(0) 6.615e-20
O2 3.307e-20 3.863e-20 -19.481 -19.413 0.067 30.40
S(6) 2.926e-02
SO4-2 1.432e-02 2.604e-03 -1.844 -2.584 -0.740 17.49
MgSO4 7.170e-03 8.375e-03 -2.144 -2.077 0.067 5.84
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 21.21
CaSO4 9.548e-04 1.115e-03 -3.020 -2.953 0.067 7.50
KSO4- 1.756e-04 1.186e-04 -3.755 -3.926 -0.171 34.85
HSO4- 2.042e-09 1.525e-09 -8.690 -8.817 -0.127 40.96
CaHSO4+ 5.915e-11 4.418e-11 -10.228 -10.355 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.93 -5.20 -4.28 CaSO4
Aragonite 0.61 -7.73 -8.34 CaCO3
Calcite 0.75 -7.73 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.39 -4.86 -1.47 CO2
Dolomite 2.39 -14.70 -17.09 CaMg(CO3)2
Gypsum -0.64 -5.22 -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
O2(g) -16.52 -19.41 -2.89 O2
Quartz -0.09 -4.07 -3.98 SiO2
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.35 -4.07 -2.71 SiO2
Sylvite -3.54 -2.64 0.90 KCl
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
**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 3.190e-03 3.190e-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 = 7.349 Charge balance
pe = -1.871 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18383
Density (g/cm³) = 1.00525
Volume (L) = 1.00580
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.088e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.026e-03
Total CO2 (mol/kg) = 3.190e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.390e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.06
Iterations = 12
Total H = 1.110131e+02
Total O = 5.554960e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.194e-07 2.247e-07 -6.496 -6.648 -0.153 -3.48
H+ 5.626e-08 4.478e-08 -7.250 -7.349 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 7.127e-24
CH4 7.127e-24 7.478e-24 -23.147 -23.126 0.021 35.46
C(4) 3.190e-03
HCO3- 2.657e-03 1.975e-03 -2.576 -2.704 -0.129 25.56
CO2 1.907e-04 2.001e-04 -3.720 -3.699 0.021 34.43
MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72
NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80
CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88
MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09
CO3-2 6.770e-06 2.069e-06 -5.169 -5.684 -0.515 -3.57
NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35
CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60
(CO2)2 7.003e-10 7.347e-10 -9.155 -9.134 0.021 68.87
Ca 4.350e-03
Ca+2 3.966e-03 1.260e-03 -2.402 -2.900 -0.498 -17.20
CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50
CaHCO3+ 4.211e-05 3.175e-05 -4.376 -4.498 -0.123 9.88
CaCO3 4.172e-06 4.378e-06 -5.380 -5.359 0.021 -14.60
CaOH+ 6.232e-09 4.641e-09 -8.205 -8.333 -0.128 (0)
CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 1.494e-14
H2 7.472e-15 7.840e-15 -14.127 -14.106 0.021 28.61
K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51
Mg 1.652e-02
Mg+2 1.460e-02 4.958e-03 -1.836 -2.305 -0.469 -20.91
MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84
MgHCO3+ 1.603e-04 1.146e-04 -3.795 -3.941 -0.146 5.72
MgCO3 9.329e-06 9.789e-06 -5.030 -5.009 0.021 -17.09
MgOH+ 5.244e-07 3.997e-07 -6.280 -6.398 -0.118 (0)
Na 1.456e-01
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65
NaHCO3 1.140e-04 1.196e-04 -3.943 -3.922 0.021 1.80
NaCO3- 5.569e-06 4.147e-06 -5.254 -5.382 -0.128 0.35
NaOH 2.305e-18 2.419e-18 -17.637 -17.616 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.195 -64.174 0.021 30.40
S(-2) 8.755e-21
HS- 6.935e-21 4.878e-21 -20.159 -20.312 -0.153 21.00
H2S 1.820e-21 1.910e-21 -20.740 -20.719 0.021 37.16
S-2 4.484e-26 1.316e-26 -25.348 -25.881 -0.533 (0)
S(6) 8.777e-03
SO4-2 5.502e-03 1.584e-03 -2.259 -2.800 -0.541 16.12
MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84
NaSO4- 1.149e-03 8.545e-04 -2.940 -3.068 -0.129 17.65
CaSO4 3.381e-04 3.548e-04 -3.471 -3.450 0.021 7.50
KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 34.51
HSO4- 9.259e-09 6.895e-09 -8.033 -8.161 -0.128 40.66
CaHSO4+ 1.402e-10 1.044e-10 -9.853 -9.981 -0.128 (0)
Si 2.215e-05
H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.065e-07 7.615e-08 -6.973 -7.118 -0.146 28.38
H2SiO4-2 3.785e-13 1.157e-13 -12.422 -12.937 -0.515 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -1.42 -5.70 -4.28 CaSO4
Aragonite -0.25 -8.58 -8.34 CaCO3
Calcite -0.10 -8.58 -8.48 CaCO3
CH4(g) -20.32 -23.13 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.30 27.91 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.70 -1.47 CO2
Dolomite 0.52 -16.57 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.71 -4.58 CaSO4:2H2O
H2(g) -11.00 -14.11 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -19.67 -27.66 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -61.28 -64.17 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.88 10.88 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.78 10.88 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -14.65 -9.76 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.75 18.65 21.40 Mg3Si4O10(OH)2
**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 9.984e+00 -1.561e-02
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.884e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.029e-03 3.029e-03
Ca 1.207e-02 1.207e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.636e-03 8.636e-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 = 7.055 Charge balance
pe = -1.748 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18465
Density (g/cm³) = 1.00533
Volume (L) = 1.00583
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.091e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.705e-03
Total CO2 (mol/kg) = 3.029e-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 = 5.554912e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.625e-07 1.143e-07 -6.789 -6.942 -0.153 -3.48
H+ 1.106e-07 8.804e-08 -6.956 -7.055 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 2.937e-22
CH4 2.937e-22 3.082e-22 -21.532 -21.511 0.021 35.46
C(4) 3.029e-03
HCO3- 2.395e-03 1.780e-03 -2.621 -2.749 -0.129 25.56
CO2 3.379e-04 3.545e-04 -3.471 -3.450 0.021 34.43
CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88
NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80
MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CO3-2 3.105e-06 9.484e-07 -5.508 -6.023 -0.515 -3.57
NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
(CO2)2 2.198e-09 2.307e-09 -8.658 -8.637 0.021 68.87
Ca 1.207e-02
Ca+2 1.100e-02 3.493e-03 -1.959 -2.457 -0.498 -17.19
CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50
CaHCO3+ 1.052e-04 7.934e-05 -3.978 -4.101 -0.123 9.88
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 8.789e-09 6.545e-09 -8.056 -8.184 -0.128 (0)
CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 3.281e-14
H2 1.641e-14 1.722e-14 -13.785 -13.764 0.021 28.61
K 3.173e-03
K+ 3.139e-03 2.224e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51
Mg 8.636e-03
Mg+2 7.618e-03 2.587e-03 -2.118 -2.587 -0.469 -20.91
MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84
MgHCO3+ 7.538e-05 5.390e-05 -4.123 -4.268 -0.146 5.72
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
MgOH+ 1.392e-07 1.061e-07 -6.856 -6.974 -0.118 (0)
Na 1.456e-01
Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65
NaHCO3 1.027e-04 1.078e-04 -3.988 -3.968 0.021 1.80
NaCO3- 2.553e-06 1.901e-06 -5.593 -5.721 -0.128 0.35
NaOH 1.172e-18 1.230e-18 -17.931 -17.910 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.878 -64.857 0.021 30.40
S(-2) 4.940e-19
HS- 3.259e-19 2.292e-19 -18.487 -18.640 -0.153 21.00
H2S 1.681e-19 1.764e-19 -18.774 -18.753 0.021 37.16
S-2 1.072e-24 3.145e-25 -23.970 -24.502 -0.533 (0)
S(6) 8.777e-03
SO4-2 5.658e-03 1.628e-03 -2.247 -2.788 -0.541 16.12
NaSO4- 1.181e-03 8.780e-04 -2.928 -3.056 -0.129 17.65
CaSO4 9.634e-04 1.011e-03 -3.016 -2.995 0.021 7.50
MgSO4 9.408e-04 9.872e-04 -3.027 -3.006 0.021 5.84
KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 34.51
HSO4- 1.871e-08 1.393e-08 -7.728 -7.856 -0.128 40.66
CaHSO4+ 7.856e-10 5.850e-10 -9.105 -9.233 -0.128 (0)
Si 2.215e-05
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.430e-08 3.883e-08 -7.265 -7.411 -0.146 28.38
H2SiO4-2 9.822e-14 3.000e-14 -13.008 -13.523 -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
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -18.71 -21.51 -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 -3.45 -1.47 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O
H2(g) -10.66 -13.76 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -17.70 -25.70 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -61.96 -64.86 -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 -13.02 -8.14 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
**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 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
-----
TITLE
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Example 3, part E.--Equilibrate mixture with calcite only.
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 3. Solution after simulation 3.
Using pure phase assemblage 2.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.968e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.229e-03 3.229e-03
Ca 4.390e-03 4.390e-03
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 1.652e-02 1.652e-02
Na 1.456e-01 1.456e-01
S 8.777e-03 8.777e-03
Si 2.215e-05 2.215e-05
----------------------------Description of solution----------------------------
pH = 7.440 Charge balance
pe = -2.133 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 18387
Density (g/cm³) = 1.00525
Volume (L) = 1.00580
Activity of water = 0.994
Ionic strength (mol/kgw) = 2.089e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.105e-03
Total CO2 (mol/kg) = 3.229e-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 = 5.554972e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 3.940e-07 2.771e-07 -6.405 -6.557 -0.153 -3.48
H+ 4.562e-08 3.631e-08 -7.341 -7.440 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 1.385e-22
CH4 1.385e-22 1.454e-22 -21.858 -21.838 0.021 35.46
C(4) 3.229e-03
HCO3- 2.715e-03 2.019e-03 -2.566 -2.695 -0.129 25.56
MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72
CO2 1.580e-04 1.658e-04 -3.801 -3.780 0.021 34.43
NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80
CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88
MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09
CO3-2 8.533e-06 2.607e-06 -5.069 -5.584 -0.515 -3.57
NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
(CO2)2 4.808e-10 5.045e-10 -9.318 -9.297 0.021 68.87
Ca 4.390e-03
Ca+2 4.000e-03 1.271e-03 -2.398 -2.896 -0.498 -17.20
CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50
CaHCO3+ 4.340e-05 3.272e-05 -4.363 -4.485 -0.123 9.88
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 7.752e-09 5.773e-09 -8.111 -8.239 -0.128 (0)
CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 3.289e-14
H2 1.644e-14 1.725e-14 -13.784 -13.763 0.021 28.61
K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51
Mg 1.652e-02
Mg+2 1.459e-02 4.956e-03 -1.836 -2.305 -0.469 -20.91
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84
MgHCO3+ 1.637e-04 1.171e-04 -3.786 -3.932 -0.146 5.72
MgCO3 1.175e-05 1.233e-05 -4.930 -4.909 0.021 -17.09
MgOH+ 6.464e-07 4.927e-07 -6.189 -6.307 -0.118 (0)
Na 1.456e-01
Na+ 1.444e-01 1.076e-01 -0.841 -0.968 -0.127 -0.92
NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65
NaHCO3 1.165e-04 1.222e-04 -3.934 -3.913 0.021 1.80
NaCO3- 7.018e-06 5.226e-06 -5.154 -5.282 -0.128 0.35
NaOH 2.843e-18 2.983e-18 -17.546 -17.525 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.880 -64.859 0.021 30.40
S(-2) 1.599e-19
HS- 1.319e-19 9.275e-20 -18.880 -19.033 -0.153 21.00
H2S 2.806e-20 2.945e-20 -19.552 -19.531 0.021 37.16
S-2 1.052e-24 3.085e-25 -23.978 -24.511 -0.533 (0)
S(6) 8.777e-03
SO4-2 5.501e-03 1.583e-03 -2.260 -2.800 -0.541 16.12
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84
NaSO4- 1.149e-03 8.541e-04 -2.940 -3.068 -0.129 17.65
CaSO4 3.409e-04 3.577e-04 -3.467 -3.446 0.021 7.50
KSO4- 3.329e-05 2.475e-05 -4.478 -4.606 -0.129 34.51
HSO4- 7.505e-09 5.589e-09 -8.125 -8.253 -0.128 40.66
CaHSO4+ 1.146e-10 8.537e-11 -9.941 -10.069 -0.128 (0)
Si 2.215e-05
H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.312e-07 9.381e-08 -6.882 -7.028 -0.146 28.37
H2SiO4-2 5.752e-13 1.757e-13 -12.240 -12.755 -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
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -19.04 -21.84 -2.80 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.75 28.45 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.78 -1.47 CO2
Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -10.66 -13.76 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -18.48 -26.47 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -61.97 -64.86 -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 -13.80 -8.92 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.21 19.19 21.40 Mg3Si4O10(OH)2
**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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-------------------------------
End of Run after 0.017 Seconds.
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