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iphreeqc/ex3.out
David L Parkhurst f47adf21f2 added explanation for SI**, many changes. 
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2013-08-12 17:42:09 +00:00

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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 (uS/cm, 25 oC) = 0
Density (g/cm3) = 0.99704
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 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 (deg 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). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
-----------------------------------------
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 -3.46 -1.46 1.000e+01 9.998e+00 -1.991e-03
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.655e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.646e-03 3.646e-03
Ca 1.655e-03 1.655e-03
----------------------------Description of solution----------------------------
pH = 7.292 Charge balance
pe = -1.570 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 308
Density (g/cm3) = 0.99726
Volume (L) = 1.00318
Activity of water = 1.000
Ionic strength = 4.853e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.310e-03
Total CO2 (mol/kg) = 3.646e-03
Temperature (deg 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 = 5.551516e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.141e-07 1.985e-07 -6.669 -6.702 -0.033 -4.07
H+ 5.457e-08 5.100e-08 -7.263 -7.292 -0.029 0.00
H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.07
C(-4) 1.416e-25
CH4 1.416e-25 1.417e-25 -24.849 -24.849 0.000 32.22
C(4) 3.646e-03
HCO3- 3.242e-03 3.014e-03 -2.489 -2.521 -0.032 24.76
CO2 3.452e-04 3.456e-04 -3.462 -3.461 0.000 29.09
CaHCO3+ 4.938e-05 4.596e-05 -4.306 -4.338 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CO3-2 3.709e-06 2.772e-06 -5.431 -5.557 -0.126 -5.36
Ca 1.655e-03
Ca+2 1.600e-03 1.195e-03 -2.796 -2.923 -0.127 -18.02
CaHCO3+ 4.938e-05 4.596e-05 -4.306 -4.338 -0.031 9.70
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000 -14.60
CaOH+ 4.191e-09 3.889e-09 -8.378 -8.410 -0.032 (0)
H(0) 5.083e-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) -22.01 -24.85 -2.84 CH4
CO2(g) -2.00 -3.46 -1.46 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). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
------------------
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 (uS/cm, 25 oC) = 53275
Density (g/cm3) = 1.02327
Volume (L) = 1.01471
Activity of water = 0.981
Ionic strength = 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 (deg 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 27.06
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 2.13
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 3.18
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 -2.23
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 29.09
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 (0)
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 -0.58
NaSO4- 6.637e-03 4.482e-03 -2.178 -2.349 -0.171 22.63
NaHCO3 1.658e-04 1.936e-04 -3.780 -3.713 0.067 2.13
NaCO3- 6.682e-05 4.991e-05 -4.175 -4.302 -0.127 3.18
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 16.99
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 22.63
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 (0)
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) -3.40 -4.86 -1.46 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). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
------------------
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 3.206e-03
Ca 4.357e-03 4.357e-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 = 7.343 Charge balance
pe = -1.828 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18734
Density (g/cm3) = 1.00526
Volume (L) = 1.00651
Activity of water = 0.994
Ionic strength = 2.088e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.039e-03
Total CO2 (mol/kg) = 3.207e-03
Temperature (deg 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 = 5.554964e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.151e-07 2.216e-07 -6.502 -6.654 -0.153 -3.48
H+ 5.704e-08 4.540e-08 -7.244 -7.343 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 3.683e-24
CH4 3.683e-24 3.864e-24 -23.434 -23.413 0.021 32.22
C(4) 3.207e-03
HCO3- 2.669e-03 1.984e-03 -2.574 -2.702 -0.129 25.61
CO2 1.942e-04 2.038e-04 -3.712 -3.691 0.021 29.09
MgHCO3+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.72
NaHCO3 1.145e-04 1.201e-04 -3.941 -3.920 0.021 2.13
CaHCO3+ 4.236e-05 3.194e-05 -4.373 -4.496 -0.123 9.88
MgCO3 9.243e-06 9.698e-06 -5.034 -5.013 0.021 -17.09
CO3-2 6.708e-06 2.050e-06 -5.173 -5.688 -0.515 -3.81
NaCO3- 5.517e-06 4.109e-06 -5.258 -5.386 -0.128 0.73
CaCO3 4.140e-06 4.344e-06 -5.383 -5.362 0.021 -14.60
Ca 4.357e-03
Ca+2 3.972e-03 1.262e-03 -2.401 -2.899 -0.498 -17.20
CaSO4 3.386e-04 3.553e-04 -3.470 -3.449 0.021 7.50
CaHCO3+ 4.236e-05 3.194e-05 -4.373 -4.496 -0.123 9.88
CaCO3 4.140e-06 4.344e-06 -5.383 -5.362 0.021 -14.60
CaOH+ 6.156e-09 4.584e-09 -8.211 -8.339 -0.128 (0)
CaHSO4+ 1.424e-10 1.060e-10 -9.847 -9.975 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 1.261e-14
H2 6.306e-15 6.616e-15 -14.200 -14.179 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 (0)
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+ 1.610e-04 1.151e-04 -3.793 -3.939 -0.146 5.72
MgCO3 9.243e-06 9.698e-06 -5.034 -5.013 0.021 -17.09
MgOH+ 5.172e-07 3.942e-07 -6.286 -6.404 -0.118 (0)
Na 1.456e-01
Na+ 1.444e-01 1.077e-01 -0.841 -0.968 -0.127 -0.95
NaSO4- 1.149e-03 8.544e-04 -2.940 -3.068 -0.129 20.22
NaHCO3 1.145e-04 1.201e-04 -3.941 -3.920 0.021 2.13
NaCO3- 5.517e-06 4.109e-06 -5.258 -5.386 -0.128 0.73
NaOH 2.274e-18 2.386e-18 -17.643 -17.622 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.047 -64.026 0.021 30.40
S(-2) 4.516e-21
HS- 3.567e-21 2.509e-21 -20.448 -20.600 -0.153 21.00
H2S 9.492e-22 9.960e-22 -21.023 -21.002 0.021 37.16
S-2 2.275e-26 6.675e-27 -25.643 -26.176 -0.533 (0)
S(6) 8.777e-03
SO4-2 5.502e-03 1.584e-03 -2.259 -2.800 -0.541 15.62
MgSO4 1.754e-03 1.841e-03 -2.756 -2.735 0.021 5.84
NaSO4- 1.149e-03 8.544e-04 -2.940 -3.068 -0.129 20.22
CaSO4 3.386e-04 3.553e-04 -3.470 -3.449 0.021 7.50
KSO4- 3.330e-05 2.476e-05 -4.478 -4.606 -0.129 (0)
HSO4- 9.386e-09 6.990e-09 -8.028 -8.156 -0.128 40.66
CaHSO4+ 1.424e-10 1.060e-10 -9.847 -9.975 -0.128 (0)
Si 2.215e-05
H4SiO4 2.204e-05 2.313e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.050e-07 7.511e-08 -6.979 -7.124 -0.146 28.38
H2SiO4-2 3.683e-13 1.125e-13 -12.434 -12.949 -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 -8.59 -8.34 CaCO3
Calcite -0.11 -8.59 -8.48 CaCO3
CH4(g) -20.57 -23.41 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -4.33 27.87 32.20 Mg3Si2O5(OH)4
CO2(g) -2.23 -3.69 -1.46 CO2
Dolomite 0.51 -16.58 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -11.08 -14.18 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -19.95 -27.94 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -61.13 -64.03 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -4.90 10.86 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -7.80 10.86 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -14.85 -9.97 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.79 18.61 21.40 Mg3Si4O10(OH)2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
------------------
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 -1.560e-02
Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.881e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.046e-03 3.046e-03
Ca 1.208e-02 1.208e-02
Cl 1.697e-01 1.697e-01
K 3.173e-03 3.173e-03
Mg 8.639e-03 8.639e-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 = 7.053 Charge balance
pe = -1.710 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18785
Density (g/cm3) = 1.00533
Volume (L) = 1.00653
Activity of water = 0.994
Ionic strength = 2.091e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 2.718e-03
Total CO2 (mol/kg) = 3.046e-03
Temperature (deg 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 = 5.554916e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.616e-07 1.137e-07 -6.791 -6.944 -0.153 -3.48
H+ 1.112e-07 8.850e-08 -6.954 -7.053 -0.099 0.00
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000 18.07
C(-4) 1.540e-22
CH4 1.540e-22 1.616e-22 -21.812 -21.792 0.021 32.22
C(4) 3.046e-03
HCO3- 2.407e-03 1.789e-03 -2.619 -2.747 -0.129 25.61
CO2 3.413e-04 3.582e-04 -3.467 -3.446 0.021 29.09
CaHCO3+ 1.058e-04 7.976e-05 -3.976 -4.098 -0.123 9.88
NaHCO3 1.032e-04 1.083e-04 -3.986 -3.965 0.021 2.13
MgHCO3+ 7.578e-05 5.418e-05 -4.120 -4.266 -0.146 5.72
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CO3-2 3.104e-06 9.482e-07 -5.508 -6.023 -0.515 -3.81
NaCO3- 2.552e-06 1.900e-06 -5.593 -5.721 -0.128 0.73
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
Ca 1.208e-02
Ca+2 1.100e-02 3.494e-03 -1.958 -2.457 -0.498 -17.19
CaSO4 9.636e-04 1.011e-03 -3.016 -2.995 0.021 7.50
CaHCO3+ 1.058e-04 7.976e-05 -3.976 -4.098 -0.123 9.88
CaCO3 5.303e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 8.745e-09 6.512e-09 -8.058 -8.186 -0.128 (0)
CaHSO4+ 7.899e-10 5.882e-10 -9.102 -9.230 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 2.785e-14
H2 1.393e-14 1.461e-14 -13.856 -13.835 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 (0)
Mg 8.639e-03
Mg+2 7.620e-03 2.588e-03 -2.118 -2.587 -0.469 -20.91
MgSO4 9.410e-04 9.874e-04 -3.026 -3.006 0.021 5.84
MgHCO3+ 7.578e-05 5.418e-05 -4.120 -4.266 -0.146 5.72
MgCO3 2.231e-06 2.341e-06 -5.651 -5.631 0.021 -17.09
MgOH+ 1.385e-07 1.055e-07 -6.859 -6.977 -0.118 (0)
Na 1.456e-01
Na+ 1.443e-01 1.076e-01 -0.841 -0.968 -0.127 -0.95
NaSO4- 1.181e-03 8.780e-04 -2.928 -3.057 -0.129 20.22
NaHCO3 1.032e-04 1.083e-04 -3.986 -3.965 0.021 2.13
NaCO3- 2.552e-06 1.900e-06 -5.593 -5.721 -0.128 0.73
NaOH 1.166e-18 1.224e-18 -17.933 -17.912 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.736 -64.715 0.021 30.40
S(-2) 2.582e-19
HS- 1.700e-19 1.196e-19 -18.769 -18.922 -0.153 21.00
H2S 8.819e-20 9.254e-20 -19.055 -19.034 0.021 37.16
S-2 5.565e-25 1.632e-25 -24.255 -24.787 -0.533 (0)
S(6) 8.777e-03
SO4-2 5.658e-03 1.628e-03 -2.247 -2.788 -0.541 15.62
NaSO4- 1.181e-03 8.780e-04 -2.928 -3.057 -0.129 20.22
CaSO4 9.636e-04 1.011e-03 -3.016 -2.995 0.021 7.50
MgSO4 9.410e-04 9.874e-04 -3.026 -3.006 0.021 5.84
KSO4- 3.421e-05 2.543e-05 -4.466 -4.595 -0.129 (0)
HSO4- 1.881e-08 1.400e-08 -7.726 -7.854 -0.128 40.66
CaHSO4+ 7.899e-10 5.882e-10 -9.102 -9.230 -0.128 (0)
Si 2.215e-05
H4SiO4 2.209e-05 2.318e-05 -4.656 -4.635 0.021 52.08
H3SiO4- 5.402e-08 3.862e-08 -7.267 -7.413 -0.146 28.38
H2SiO4-2 9.719e-14 2.969e-14 -13.012 -13.527 -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) -18.95 -21.79 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -6.92 25.28 32.20 Mg3Si2O5(OH)4
CO2(g) -1.98 -3.45 -1.46 CO2
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
Gypsum -0.67 -5.25 -4.58 CaSO4:2H2O
H2(g) -10.73 -13.84 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -17.98 -25.98 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -61.82 -64.71 -2.89 O2
Quartz -0.65 -4.63 -3.98 SiO2
Sepiolite -6.63 9.13 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -9.53 9.13 18.66 Mg2Si3O7.5OH:3H2O
SiO2(a) -1.92 -4.63 -2.71 SiO2
Sulfur -13.23 -8.35 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -5.37 16.03 21.40 Mg3Si4O10(OH)2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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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.
-----------------------------------------
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 -4.138e-05
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 3.248e-03 3.248e-03
Ca 4.398e-03 4.398e-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 = -2.095 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 18738
Density (g/cm3) = 1.00526
Volume (L) = 1.00651
Activity of water = 0.994
Ionic strength = 2.089e-01
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.122e-03
Total CO2 (mol/kg) = 3.248e-03
Temperature (deg 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 = 5.554977e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 3.911e-07 2.751e-07 -6.408 -6.560 -0.153 -3.48
H+ 4.595e-08 3.657e-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) 7.346e-23
CH4 7.346e-23 7.708e-23 -22.134 -22.113 0.021 32.22
C(4) 3.248e-03
HCO3- 2.730e-03 2.030e-03 -2.564 -2.693 -0.129 25.61
MgHCO3+ 1.646e-04 1.177e-04 -3.784 -3.929 -0.146 5.72
CO2 1.600e-04 1.679e-04 -3.796 -3.775 0.021 29.09
NaHCO3 1.171e-04 1.229e-04 -3.931 -3.911 0.021 2.13
CaHCO3+ 4.371e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
MgCO3 1.173e-05 1.231e-05 -4.931 -4.910 0.021 -17.09
CO3-2 8.518e-06 2.603e-06 -5.070 -5.585 -0.515 -3.81
NaCO3- 7.005e-06 5.217e-06 -5.155 -5.283 -0.128 0.73
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
Ca 4.398e-03
Ca+2 4.008e-03 1.273e-03 -2.397 -2.895 -0.498 -17.20
CaSO4 3.415e-04 3.583e-04 -3.467 -3.446 0.021 7.50
CaHCO3+ 4.371e-05 3.296e-05 -4.359 -4.482 -0.123 9.88
CaCO3 5.304e-06 5.565e-06 -5.275 -5.255 0.021 -14.60
CaOH+ 7.710e-09 5.742e-09 -8.113 -8.241 -0.128 (0)
CaHSO4+ 1.157e-10 8.614e-11 -9.937 -10.065 -0.128 (0)
Cl 1.697e-01
Cl- 1.697e-01 1.209e-01 -0.770 -0.918 -0.147 18.47
H(0) 2.797e-14
H2 1.399e-14 1.468e-14 -13.854 -13.833 0.021 28.61
K 3.173e-03
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.150 9.35
KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0)
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+ 1.646e-04 1.177e-04 -3.784 -3.929 -0.146 5.72
MgCO3 1.173e-05 1.231e-05 -4.931 -4.910 0.021 -17.09
MgOH+ 6.418e-07 4.891e-07 -6.193 -6.311 -0.118 (0)
Na 1.456e-01
Na+ 1.444e-01 1.076e-01 -0.841 -0.968 -0.127 -0.95
NaSO4- 1.149e-03 8.541e-04 -2.940 -3.069 -0.129 20.22
NaHCO3 1.171e-04 1.229e-04 -3.931 -3.911 0.021 2.13
NaCO3- 7.005e-06 5.217e-06 -5.155 -5.283 -0.128 0.73
NaOH 2.822e-18 2.962e-18 -17.549 -17.528 0.021 (0)
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -64.739 -64.718 0.021 30.40
S(-2) 8.445e-20
HS- 6.954e-20 4.891e-20 -19.158 -19.311 -0.153 21.00
H2S 1.491e-20 1.564e-20 -19.827 -19.806 0.021 37.16
S-2 5.507e-25 1.615e-25 -24.259 -24.792 -0.533 (0)
S(6) 8.777e-03
SO4-2 5.501e-03 1.583e-03 -2.260 -2.801 -0.541 15.62
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021 5.84
NaSO4- 1.149e-03 8.541e-04 -2.940 -3.069 -0.129 20.22
CaSO4 3.415e-04 3.583e-04 -3.467 -3.446 0.021 7.50
KSO4- 3.328e-05 2.475e-05 -4.478 -4.607 -0.129 (0)
HSO4- 7.559e-09 5.629e-09 -8.122 -8.250 -0.128 40.66
CaHSO4+ 1.157e-10 8.614e-11 -9.937 -10.065 -0.128 (0)
Si 2.215e-05
H4SiO4 2.202e-05 2.310e-05 -4.657 -4.636 0.021 52.08
H3SiO4- 1.303e-07 9.314e-08 -6.885 -7.031 -0.146 28.37
H2SiO4-2 5.670e-13 1.732e-13 -12.246 -12.761 -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) -19.27 -22.11 -2.84 CH4
Chalcedony -1.08 -4.63 -3.55 SiO2
Chrysotile -3.77 28.43 32.20 Mg3Si2O5(OH)4
CO2(g) -2.31 -3.77 -1.46 CO2
Dolomite 0.72 -16.37 -17.09 CaMg(CO3)2
Gypsum -1.12 -5.70 -4.58 CaSO4:2H2O
H2(g) -10.73 -13.83 -3.10 H2
H2O(g) -1.51 -0.00 1.50 H2O
H2S(g) -18.76 -26.75 -7.99 H2S
Halite -3.46 -1.89 1.57 NaCl
O2(g) -61.83 -64.72 -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 -14.00 -9.12 4.88 S
Sylvite -4.47 -3.57 0.90 KCl
Talc -2.23 19.17 21.40 Mg3Si4O10(OH)2
**For a gas, SI = log10(fugacity). For ideal gases, fugacity = pressure / 1 atm.
For a Peng-Robinson gas, fugacity = pressure * phi / 1 atm
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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 0.01 Seconds.
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