max/iphreeqc
1
0
Fork 0
mirror of https://git.gfz-potsdam.de/naaice/iphreeqc.git synced 2025-12-15 16:18:22 +01:00
Code Issues Packages Projects Releases Wiki Activity
iphreeqc/phreeqc3-examples/ex14.out

1113 lines
57 KiB
Plaintext
Raw Blame History

Input file: ../examples/ex14
Output file: ex14.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 14.--Transport with equilibrium_phases, exchange, and surface reactions
SURFACE_MASTER_SPECIES
Surf SurfOH
SURFACE_SPECIES
SurfOH = SurfOH
log_k 0.0
SurfOH + H+ = SurfOH2+
log_k 7.29
SurfOH = SurfO- + H+
log_k -8.93
SurfOH + AsO4-3 + 3H+ = SurfH2AsO4 + H2O
log_k 29.31
SurfOH + AsO4-3 + 2H+ = SurfHAsO4- + H2O
log_k 23.51
SurfOH + AsO4-3 = SurfOHAsO4-3
log_k 10.58
SOLUTION_MASTER_SPECIES
As H3AsO4 -1.0 74.9216 74.9216
SOLUTION_SPECIES
H3AsO4 = H3AsO4
log_k 0.0
H3AsO4 = AsO4-3 + 3H+
log_k -20.7
H+ + AsO4-3 = HAsO4-2
log_k 11.50
2H+ + AsO4-3 = H2AsO4-
log_k 18.46
SOLUTION 1 Brine
pH 5.713
pe 4.0 O2(g) -0.7
temp 25.
units mol/kgw
Ca .4655
Mg .1609
Na 5.402
Cl 6.642 charge
C .00396
S .004725
As .025 umol/kgw
END
-----
TITLE
-----
Example 14.--Transport with equilibrium_phases, exchange, and surface reactions
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Brine
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 2.500e-08 2.500e-08
C 3.960e-03 3.960e-03
Ca 4.655e-01 4.655e-01
Cl 6.642e+00 6.642e+00 Charge balance
Mg 1.609e-01 1.609e-01
Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03
----------------------------Description of solution----------------------------
pH = 5.713
pe = 14.962 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 242995
Density (g/cm³) = 1.21629
Volume (L) = 1.13700
Viscosity (mPa s) = 1.95446
Activity of water = 0.785
Ionic strength (mol/kgw) = 7.270e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.608e-03
Total CO2 (mol/kg) = 3.960e-03
Temperature (°C) = 25.00
Electrical balance (eq) = -3.249e-13
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 14
Total H = 1.110160e+02
Total O = 5.553674e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.756e-06 1.936e-06 -5.560 -5.713 -0.153 0.00
OH- 8.878e-09 4.101e-09 -8.052 -8.387 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
H3AsO4 8.669e-12 4.623e-11 -11.062 -10.335 0.727 (0)
HAsO4-2 8.507e-12 7.779e-09 -11.070 -8.109 2.961 (0)
AsO4-3 2.763e-21 1.270e-14 -20.559 -13.896 6.663 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.496 -143.769 0.727 35.46
C(4) 3.960e-03
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
CO2 3.518e-04 1.062e-03 -3.454 -2.974 0.480 34.43
HCO3- 3.309e-04 1.914e-04 -3.480 -3.718 -0.238 37.32
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
CO3-2 4.143e-08 4.635e-09 -7.383 -8.334 -0.951 10.19
(CO2)2 3.882e-09 2.070e-08 -8.411 -7.684 0.727 68.87
Ca 4.655e-01
Ca+2 4.643e-01 7.129e-01 -0.333 -0.147 0.186 -13.79
CaHCO3+ 8.690e-04 5.263e-04 -3.061 -3.279 -0.218 123.05
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
CaCO3 1.041e-06 5.551e-06 -5.983 -5.256 0.727 -14.60
CaOH+ 8.717e-09 4.794e-08 -8.060 -7.319 0.740 (0)
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0)
Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.238e-09 2.778e-06 -8.650 -5.556 3.094 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.609e-01
Mg+2 1.585e-01 5.213e-01 -0.800 -0.283 0.517 -17.22
MgHCO3+ 2.344e-03 1.167e-03 -2.630 -2.933 -0.303 6.01
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
MgOH+ 1.225e-06 7.669e-07 -5.912 -6.115 -0.204 (0)
MgCO3 4.324e-07 2.306e-06 -6.364 -5.637 0.727 -17.09
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 6.284e-05 1.787e-03 -4.202 -2.748 1.454 31.73
O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.404 -140.677 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.570 -141.905 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.359 -282.632 0.727 30.09
S(6) 4.725e-03
NaSO4- 4.063e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 3.227e-04 1.721e-03 -3.491 -2.764 0.727 7.50
SO4-2 2.734e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 6.515e-05 1.853e-03 -4.186 -2.732 1.454 -7.92
Mg(SO4)2-2 2.191e-07 8.286e-08 -6.659 -7.082 -0.422 54.97
CaHSO4+ 3.984e-09 2.191e-08 -8.400 -7.659 0.740 (0)
HSO4- 4.648e-10 2.556e-09 -9.333 -8.592 0.740 42.16
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.74 -5.01 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite -0.00 -8.48 -8.48 CaCO3
CH4(g) -140.97 -143.77 -2.80 CH4
CO2(g) -1.51 -2.97 -1.47 CO2
Dolomite -0.01 -17.10 -17.08 CaMg(CO3)2
Epsomite -4.15 -5.89 -1.74 MgSO4:7H2O
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.68 -147.62 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.22 -5.78 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.26 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -104.21 -99.33 4.88 S
Thenardite -2.51 -2.81 -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 2.
------------------------------------
USE solution 1
EQUILIBRIUM_PHASES 1
Dolomite 0.0 1.6
Calcite 0.0 0.1
SAVE solution 1
SELECTED_OUTPUT
file ex14.sel
reset false
step
USER_PUNCH
heading m_Ca m_Mg m_Na umol_As pH mmol_sorbedAs
10 PUNCH TOT("Ca"), TOT("Mg"), TOT("Na"), TOT("As")*1e6, -LA("H+"), SURF("As", "Surf")*1000
END
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Brine
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 1.065e-01 6.536e-03
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.597e+00 -3.272e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 2.500e-08 2.500e-08
C 3.968e-03 3.968e-03
Ca 4.622e-01 4.622e-01
Cl 6.642e+00 6.642e+00
Mg 1.642e-01 1.642e-01
Na 5.402e+00 5.402e+00
S 4.725e-03 4.725e-03
----------------------------Description of solution----------------------------
pH = 5.720 Charge balance
pe = 14.955 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 242932
Density (g/cm³) = 1.21626
Volume (L) = 1.13699
Viscosity (mPa s) = 1.95495
Activity of water = 0.785
Ionic strength (mol/kgw) = 7.270e+00
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 3.625e-03
Total CO2 (mol/kg) = 3.968e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 3.117e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 2
Total H = 1.110160e+02
Total O = 5.553677e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.712e-06 1.905e-06 -5.567 -5.720 -0.153 0.00
OH- 9.023e-09 4.168e-09 -8.045 -8.380 -0.335 6.33
H2O 5.551e+01 7.846e-01 1.744 -0.105 0.000 18.07
As 2.500e-08
H2AsO4- 2.498e-08 1.374e-07 -7.602 -6.862 0.740 (0)
HAsO4-2 8.646e-12 7.906e-09 -11.063 -8.102 2.961 (0)
H3AsO4 8.529e-12 4.549e-11 -11.069 -10.342 0.727 (0)
AsO4-3 2.854e-21 1.312e-14 -20.545 -13.882 6.663 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -144.506 -143.780 0.727 35.46
C(4) 3.968e-03
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
CO2 3.437e-04 1.038e-03 -3.464 -2.984 0.480 34.43
HCO3- 3.286e-04 1.901e-04 -3.483 -3.721 -0.238 37.32
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
CO3-2 4.181e-08 4.678e-09 -7.379 -8.330 -0.951 10.19
(CO2)2 3.706e-09 1.976e-08 -8.431 -7.704 0.727 68.87
Ca 4.622e-01
Ca+2 4.611e-01 7.079e-01 -0.336 -0.150 0.186 -13.79
CaHCO3+ 8.569e-04 5.189e-04 -3.067 -3.285 -0.218 123.05
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50
CaCO3 1.043e-06 5.563e-06 -5.982 -5.255 0.727 -14.60
CaOH+ 8.798e-09 4.838e-08 -8.056 -7.315 0.740 (0)
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0)
Cl 6.642e+00
Cl- 6.642e+00 4.165e+00 0.822 0.620 -0.203 20.27
HCl 2.202e-09 2.734e-06 -8.657 -5.563 3.094 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -45.226 -44.499 0.727 28.61
Mg 1.642e-01
Mg+2 1.617e-01 5.320e-01 -0.791 -0.274 0.517 -17.22
MgHCO3+ 2.375e-03 1.183e-03 -2.624 -2.927 -0.303 6.01
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
MgOH+ 1.271e-06 7.954e-07 -5.896 -6.099 -0.204 (0)
MgCO3 4.453e-07 2.375e-06 -6.351 -5.624 0.727 -17.09
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
Na 5.402e+00
Na+ 5.398e+00 1.072e+01 0.732 1.030 0.298 1.52
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
NaHCO3 6.240e-05 1.775e-03 -4.205 -2.751 1.454 31.73
O(0) 9.585e-05
O2 4.793e-05 2.556e-04 -4.319 -3.592 0.727 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -141.418 -140.691 0.727 36.27
HS- 0.000e+00 0.000e+00 -141.577 -141.912 -0.335 23.12
S-2 0.000e+00 0.000e+00 -148.097 -149.110 -1.013 (0)
(H2S)2 0.000e+00 0.000e+00 -283.387 -282.660 0.727 30.09
S(6) 4.725e-03
NaSO4- 4.064e-03 2.370e-03 -2.391 -2.625 -0.234 35.76
CaSO4 3.205e-04 1.709e-03 -3.494 -2.767 0.727 7.50
SO4-2 2.735e-04 1.358e-05 -3.563 -4.867 -1.304 85.83
MgSO4 6.650e-05 1.891e-03 -4.177 -2.723 1.454 -7.92
Mg(SO4)2-2 2.237e-07 8.458e-08 -6.650 -7.073 -0.422 54.97
CaHSO4+ 3.893e-09 2.141e-08 -8.410 -7.669 0.740 (0)
HSO4- 4.574e-10 2.515e-09 -9.340 -8.599 0.740 42.16
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -0.74 -5.02 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.98 -143.78 -2.80 CH4
CO2(g) -1.52 -2.98 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -4.14 -5.88 -1.74 MgSO4:7H2O
Gypsum -0.65 -5.23 -4.58 CaSO4:2H2O
H2(g) -41.40 -44.50 -3.10 H2
H2O(g) -1.61 -0.11 1.50 H2O
H2S(g) -139.70 -147.63 -7.94 H2S
Halite 0.08 1.65 1.57 NaCl
Hexahydrite -4.21 -5.77 -1.57 MgSO4:6H2O
Kieserite -4.09 -5.25 -1.16 MgSO4:H2O
Mirabilite -2.62 -3.86 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -104.22 -99.34 4.88 S
Thenardite -2.51 -2.81 -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.
------------------------------------
PRINT
selected_output false
EXCHANGE 1
equilibrate with solution 1
X 1.0
SURFACE 1
equilibrate solution 1
SurfOH 0.07 600. 30.
END
-------------------------------------------------------
Beginning of initial exchange-composition calculations.
-------------------------------------------------------
Exchange 1.
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
NaX 9.010e-01 9.010e-01 9.010e-01 0.298
CaX2 4.053e-02 8.105e-02 8.105e-02 0.186
MgX2 8.970e-03 1.794e-02 1.794e-02 0.517
------------------------------------------------------
Beginning of initial surface-composition calculations.
------------------------------------------------------
Surface 1.
Diffuse Double Layer Surface-Complexation Model
Surf
5.630e-02 Surface charge, eq
3.018e-01 sigma, C/m²
4.360e-02 psi, V
-1.697e+00 -F*psi/RT
1.832e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
1.800e+04 m² for 3.000e+01 g
Surf
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
SurfOH2+ 5.939e-02 0.848 5.939e-02 -1.226
SurfOH 8.727e-03 0.125 8.727e-03 -2.059
SurfHAsO4- 9.359e-04 0.013 9.359e-04 -3.029
SurfOHAsO4-3 7.082e-04 0.010 7.082e-04 -3.150
SurfH2AsO4 2.061e-04 0.003 2.061e-04 -3.686
SurfO- 2.938e-05 0.000 2.938e-05 -4.532
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 4.
------------------------------------
SOLUTION 0 20 x precipitation
pH 4.6
pe 4.0 O2(g) -0.7
temp 25.
units mmol/kgw
Ca .191625
Mg .035797
Na .122668
Cl .133704
C .01096
S .235153 charge
EQUILIBRIUM_PHASES 0
Dolomite 0.0 1.6
Calcite 0.0 0.1
CO2(g) -1.5 10.
SAVE solution 0
END
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 0. 20 x precipitation
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 1.096e-05 1.096e-05
Ca 1.916e-04 1.916e-04
Cl 1.337e-04 1.337e-04
Mg 3.580e-05 3.580e-05
Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04 Charge balance
----------------------------Description of solution----------------------------
pH = 4.600
pe = 16.022 Equilibrium with O2(g)
Specific Conductance (µS/cm, 25°C) = 81
Density (g/cm³) = 0.99708
Volume (L) = 1.00298
Viscosity (mPa s) = 0.89050
Activity of water = 1.000
Ionic strength (mol/kgw) = 1.036e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -2.630e-05
Total CO2 (mol/kg) = 1.096e-05
Temperature (°C) = 25.00
Electrical balance (eq) = 1.978e-16
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110125e+02
Total O = 5.550769e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
H+ 2.600e-05 2.512e-05 -4.585 -4.600 -0.015 0.00
OH- 4.179e-10 4.029e-10 -9.379 -9.395 -0.016 -4.11
H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -145.553 -145.553 0.000 35.46
C(4) 1.096e-05
CO2 1.076e-05 1.076e-05 -4.968 -4.968 0.000 34.43
HCO3- 1.975e-07 1.906e-07 -6.704 -6.720 -0.016 24.58
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
(CO2)2 2.126e-12 2.127e-12 -11.672 -11.672 0.000 68.87
CO3-2 4.105e-13 3.558e-13 -12.387 -12.449 -0.062 -3.93
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Ca 1.916e-04
Ca+2 1.860e-04 1.612e-04 -3.731 -3.793 -0.062 -18.14
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
CaHCO3+ 1.228e-10 1.185e-10 -9.911 -9.926 -0.015 122.64
CaOH+ 1.104e-12 1.065e-12 -11.957 -11.973 -0.016 (0)
CaCO3 9.632e-14 9.634e-14 -13.016 -13.016 0.000 -14.60
Cl 1.337e-04
Cl- 1.337e-04 1.289e-04 -3.874 -3.890 -0.016 18.08
HCl 1.114e-09 1.116e-09 -8.953 -8.952 0.000 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.394 -44.394 0.000 28.61
Mg 3.580e-05
Mg+2 3.427e-05 2.972e-05 -4.465 -4.527 -0.062 -21.82
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
MgHCO3+ 6.872e-11 6.627e-11 -10.163 -10.179 -0.016 5.48
MgOH+ 4.450e-12 4.296e-12 -11.352 -11.367 -0.015 (0)
MgCO3 1.009e-14 1.009e-14 -13.996 -13.996 0.000 -17.09
Na 1.227e-04
Na+ 1.223e-04 1.179e-04 -3.913 -3.928 -0.016 -1.48
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
NaHCO3 1.957e-11 1.958e-11 -10.708 -10.708 0.000 31.73
O(0) 5.111e-04
O2 2.555e-04 2.556e-04 -3.593 -3.592 0.000 30.40
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -137.290 -137.290 0.000 36.27
HS- 0.000e+00 0.000e+00 -139.616 -139.632 -0.016 20.60
S-2 0.000e+00 0.000e+00 -147.887 -147.950 -0.062 (0)
(H2S)2 0.000e+00 0.000e+00 -275.858 -275.858 0.000 30.09
S(6) 2.351e-04
SO4-2 2.270e-04 1.966e-04 -3.644 -3.706 -0.062 15.61
CaSO4 5.634e-06 5.635e-06 -5.249 -5.249 0.000 7.50
MgSO4 1.529e-06 1.530e-06 -5.816 -5.815 0.000 -7.92
HSO4- 4.979e-07 4.802e-07 -6.303 -6.319 -0.016 40.28
NaSO4- 3.912e-07 3.775e-07 -6.408 -6.423 -0.016 -20.88
Mg(SO4)2-2 1.140e-09 9.908e-10 -8.943 -9.004 -0.061 -4.49
CaHSO4+ 9.648e-10 9.304e-10 -9.016 -9.031 -0.016 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -3.22 -7.50 -4.28 CaSO4
Aragonite -7.91 -16.24 -8.34 CaCO3
Calcite -7.76 -16.24 -8.48 CaCO3
CH4(g) -142.75 -145.55 -2.80 CH4
CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite -16.13 -33.22 -17.08 CaMg(CO3)2
Epsomite -6.49 -8.23 -1.74 MgSO4:7H2O
Gypsum -2.92 -7.50 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -136.30 -144.23 -7.94 H2S
Halite -9.39 -7.82 1.57 NaCl
Hexahydrite -6.67 -8.23 -1.57 MgSO4:6H2O
Kieserite -7.07 -8.23 -1.16 MgSO4:H2O
Mirabilite -10.32 -11.56 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000
Sulfur -100.93 -96.05 4.88 S
Thenardite -11.26 -11.56 -0.30 Na2SO4
**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 0. 20 x precipitation
Using pure phase assemblage 0.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.032e-03
Calcite 0.00 -8.48 -8.48 1.000e-01 9.974e-02 -2.569e-04
Dolomite 0.00 -17.08 -17.08 1.600e+00 1.599e+00 -1.375e-03
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 7.051e-03 7.051e-03
Ca 1.824e-03 1.824e-03
Cl 1.337e-04 1.337e-04
Mg 1.411e-03 1.411e-03
Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04
----------------------------Description of solution----------------------------
pH = 7.047 Charge balance
pe = 13.576 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99746
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89550
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.649e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.989e-03
Total CO2 (mol/kg) = 7.051e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 2.051e-15
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 9
Total H = 1.110125e+02
Total O = 5.552478e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.250e-07 1.126e-07 -6.903 -6.948 -0.045 -4.04
H+ 9.823e-08 8.983e-08 -7.008 -7.047 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.051e-03
HCO3- 5.875e-03 5.326e-03 -2.231 -2.274 -0.043 24.65
CO2 1.074e-03 1.076e-03 -2.969 -2.968 0.001 34.43
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CO3-2 4.119e-06 2.780e-06 -5.385 -5.556 -0.171 -3.67
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73
(CO2)2 2.120e-08 2.125e-08 -7.674 -7.673 0.001 68.87
Ca 1.824e-03
Ca+2 1.766e-03 1.191e-03 -2.753 -2.924 -0.171 -17.93
CaHCO3+ 2.695e-05 2.447e-05 -4.569 -4.611 -0.042 122.69
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50
CaCO3 5.551e-06 5.563e-06 -5.256 -5.255 0.001 -14.60
CaOH+ 2.435e-09 2.200e-09 -8.613 -8.658 -0.044 (0)
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0)
Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.698e-12 3.733e-12 -11.432 -11.428 0.004 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.411e-03
Mg+2 1.319e-03 8.951e-04 -2.880 -3.048 -0.168 -21.62
MgHCO3+ 6.178e-05 5.578e-05 -4.209 -4.254 -0.044 5.53
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92
MgCO3 2.369e-06 2.375e-06 -5.625 -5.624 0.001 -17.09
MgOH+ 3.979e-08 3.617e-08 -7.400 -7.442 -0.041 (0)
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
Na 1.227e-04
Na+ 1.219e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.094e-07 5.117e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.395 -142.394 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.067 -286.066 0.001 30.09
S(6) 2.351e-04
SO4-2 1.808e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
MgSO4 2.833e-05 2.845e-05 -4.548 -4.546 0.002 -7.92
CaSO4 2.566e-05 2.572e-05 -4.591 -4.590 0.001 7.50
NaSO4- 2.405e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Mg(SO4)2-2 1.656e-08 1.138e-08 -7.781 -7.944 -0.163 6.69
HSO4- 1.174e-09 1.060e-09 -8.930 -8.975 -0.044 40.34
CaHSO4+ 1.681e-11 1.519e-11 -10.774 -10.819 -0.044 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.56 -6.84 -4.28 CaSO4
Aragonite -0.14 -8.48 -8.34 CaCO3
Calcite 0.00 -8.48 -8.48 CaCO3
CH4(g) -140.75 -143.56 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2 Pressure 0.0 atm, phi 1.000
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.23 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.40 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.15 4.88 S
Thenardite -11.53 -11.83 -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.
------------------------------------
PRINT
selected_output true
status false
ADVECTION
cells 1
shifts 200
print_frequency 200
USER_GRAPH 1 Example 14
-headings PV As(ppb) Ca(M) Mg(M) Na(M) pH
-chart_title "Chemical Evolution of the Central Oklahoma Aquifer"
-axis_titles "Pore volumes or shift number" "Log(Concentration, in ppb or molal)" "pH"
-axis_scale x_axis 0 200
-axis_scale y_axis 1e-6 100 auto auto Log
10 GRAPH_X STEP_NO
20 GRAPH_Y TOT("As") * 74.92e6, TOT("Ca"), TOT("Mg"), TOT("Na")
30 GRAPH_SY -LA("H+")
END
------------------------------------
Beginning of advection calculations.
------------------------------------
Beginning of advection time step 1, cumulative pore volumes 1.000000.
Beginning of advection time step 2, cumulative pore volumes 2.000000.
Beginning of advection time step 3, cumulative pore volumes 3.000000.
Beginning of advection time step 4, cumulative pore volumes 4.000000.
Beginning of advection time step 5, cumulative pore volumes 5.000000.
Beginning of advection time step 6, cumulative pore volumes 6.000000.
Beginning of advection time step 7, cumulative pore volumes 7.000000.
Beginning of advection time step 8, cumulative pore volumes 8.000000.
Beginning of advection time step 9, cumulative pore volumes 9.000000.
Beginning of advection time step 10, cumulative pore volumes 10.000000.
Beginning of advection time step 11, cumulative pore volumes 11.000000.
Beginning of advection time step 12, cumulative pore volumes 12.000000.
Beginning of advection time step 13, cumulative pore volumes 13.000000.
Beginning of advection time step 14, cumulative pore volumes 14.000000.
Beginning of advection time step 15, cumulative pore volumes 15.000000.
Beginning of advection time step 16, cumulative pore volumes 16.000000.
Beginning of advection time step 17, cumulative pore volumes 17.000000.
Beginning of advection time step 18, cumulative pore volumes 18.000000.
Beginning of advection time step 19, cumulative pore volumes 19.000000.
Beginning of advection time step 20, cumulative pore volumes 20.000000.
Beginning of advection time step 21, cumulative pore volumes 21.000000.
Beginning of advection time step 22, cumulative pore volumes 22.000000.
Beginning of advection time step 23, cumulative pore volumes 23.000000.
Beginning of advection time step 24, cumulative pore volumes 24.000000.
Beginning of advection time step 25, cumulative pore volumes 25.000000.
Beginning of advection time step 26, cumulative pore volumes 26.000000.
Beginning of advection time step 27, cumulative pore volumes 27.000000.
Beginning of advection time step 28, cumulative pore volumes 28.000000.
Beginning of advection time step 29, cumulative pore volumes 29.000000.
Beginning of advection time step 30, cumulative pore volumes 30.000000.
Beginning of advection time step 31, cumulative pore volumes 31.000000.
Beginning of advection time step 32, cumulative pore volumes 32.000000.
Beginning of advection time step 33, cumulative pore volumes 33.000000.
Beginning of advection time step 34, cumulative pore volumes 34.000000.
Beginning of advection time step 35, cumulative pore volumes 35.000000.
Beginning of advection time step 36, cumulative pore volumes 36.000000.
Beginning of advection time step 37, cumulative pore volumes 37.000000.
Beginning of advection time step 38, cumulative pore volumes 38.000000.
Beginning of advection time step 39, cumulative pore volumes 39.000000.
Beginning of advection time step 40, cumulative pore volumes 40.000000.
Beginning of advection time step 41, cumulative pore volumes 41.000000.
Beginning of advection time step 42, cumulative pore volumes 42.000000.
Beginning of advection time step 43, cumulative pore volumes 43.000000.
Beginning of advection time step 44, cumulative pore volumes 44.000000.
Beginning of advection time step 45, cumulative pore volumes 45.000000.
Beginning of advection time step 46, cumulative pore volumes 46.000000.
Beginning of advection time step 47, cumulative pore volumes 47.000000.
Beginning of advection time step 48, cumulative pore volumes 48.000000.
Beginning of advection time step 49, cumulative pore volumes 49.000000.
Beginning of advection time step 50, cumulative pore volumes 50.000000.
Beginning of advection time step 51, cumulative pore volumes 51.000000.
Beginning of advection time step 52, cumulative pore volumes 52.000000.
Beginning of advection time step 53, cumulative pore volumes 53.000000.
Beginning of advection time step 54, cumulative pore volumes 54.000000.
Beginning of advection time step 55, cumulative pore volumes 55.000000.
Beginning of advection time step 56, cumulative pore volumes 56.000000.
Beginning of advection time step 57, cumulative pore volumes 57.000000.
Beginning of advection time step 58, cumulative pore volumes 58.000000.
Beginning of advection time step 59, cumulative pore volumes 59.000000.
Beginning of advection time step 60, cumulative pore volumes 60.000000.
Beginning of advection time step 61, cumulative pore volumes 61.000000.
Beginning of advection time step 62, cumulative pore volumes 62.000000.
Beginning of advection time step 63, cumulative pore volumes 63.000000.
Beginning of advection time step 64, cumulative pore volumes 64.000000.
Beginning of advection time step 65, cumulative pore volumes 65.000000.
Beginning of advection time step 66, cumulative pore volumes 66.000000.
Beginning of advection time step 67, cumulative pore volumes 67.000000.
Beginning of advection time step 68, cumulative pore volumes 68.000000.
Beginning of advection time step 69, cumulative pore volumes 69.000000.
Beginning of advection time step 70, cumulative pore volumes 70.000000.
Beginning of advection time step 71, cumulative pore volumes 71.000000.
Beginning of advection time step 72, cumulative pore volumes 72.000000.
Beginning of advection time step 73, cumulative pore volumes 73.000000.
Beginning of advection time step 74, cumulative pore volumes 74.000000.
Beginning of advection time step 75, cumulative pore volumes 75.000000.
Beginning of advection time step 76, cumulative pore volumes 76.000000.
Beginning of advection time step 77, cumulative pore volumes 77.000000.
Beginning of advection time step 78, cumulative pore volumes 78.000000.
Beginning of advection time step 79, cumulative pore volumes 79.000000.
Beginning of advection time step 80, cumulative pore volumes 80.000000.
Beginning of advection time step 81, cumulative pore volumes 81.000000.
Beginning of advection time step 82, cumulative pore volumes 82.000000.
Beginning of advection time step 83, cumulative pore volumes 83.000000.
Beginning of advection time step 84, cumulative pore volumes 84.000000.
Beginning of advection time step 85, cumulative pore volumes 85.000000.
Beginning of advection time step 86, cumulative pore volumes 86.000000.
Beginning of advection time step 87, cumulative pore volumes 87.000000.
Beginning of advection time step 88, cumulative pore volumes 88.000000.
Beginning of advection time step 89, cumulative pore volumes 89.000000.
Beginning of advection time step 90, cumulative pore volumes 90.000000.
Beginning of advection time step 91, cumulative pore volumes 91.000000.
Beginning of advection time step 92, cumulative pore volumes 92.000000.
Beginning of advection time step 93, cumulative pore volumes 93.000000.
Beginning of advection time step 94, cumulative pore volumes 94.000000.
Beginning of advection time step 95, cumulative pore volumes 95.000000.
Beginning of advection time step 96, cumulative pore volumes 96.000000.
Beginning of advection time step 97, cumulative pore volumes 97.000000.
Beginning of advection time step 98, cumulative pore volumes 98.000000.
Beginning of advection time step 99, cumulative pore volumes 99.000000.
Beginning of advection time step 100, cumulative pore volumes 100.000000.
Beginning of advection time step 101, cumulative pore volumes 101.000000.
Beginning of advection time step 102, cumulative pore volumes 102.000000.
Beginning of advection time step 103, cumulative pore volumes 103.000000.
Beginning of advection time step 104, cumulative pore volumes 104.000000.
Beginning of advection time step 105, cumulative pore volumes 105.000000.
Beginning of advection time step 106, cumulative pore volumes 106.000000.
Beginning of advection time step 107, cumulative pore volumes 107.000000.
Beginning of advection time step 108, cumulative pore volumes 108.000000.
Beginning of advection time step 109, cumulative pore volumes 109.000000.
Beginning of advection time step 110, cumulative pore volumes 110.000000.
Beginning of advection time step 111, cumulative pore volumes 111.000000.
Beginning of advection time step 112, cumulative pore volumes 112.000000.
Beginning of advection time step 113, cumulative pore volumes 113.000000.
Beginning of advection time step 114, cumulative pore volumes 114.000000.
Beginning of advection time step 115, cumulative pore volumes 115.000000.
Beginning of advection time step 116, cumulative pore volumes 116.000000.
Beginning of advection time step 117, cumulative pore volumes 117.000000.
Beginning of advection time step 118, cumulative pore volumes 118.000000.
Beginning of advection time step 119, cumulative pore volumes 119.000000.
Beginning of advection time step 120, cumulative pore volumes 120.000000.
Beginning of advection time step 121, cumulative pore volumes 121.000000.
Beginning of advection time step 122, cumulative pore volumes 122.000000.
Beginning of advection time step 123, cumulative pore volumes 123.000000.
Beginning of advection time step 124, cumulative pore volumes 124.000000.
Beginning of advection time step 125, cumulative pore volumes 125.000000.
Beginning of advection time step 126, cumulative pore volumes 126.000000.
Beginning of advection time step 127, cumulative pore volumes 127.000000.
Beginning of advection time step 128, cumulative pore volumes 128.000000.
Beginning of advection time step 129, cumulative pore volumes 129.000000.
Beginning of advection time step 130, cumulative pore volumes 130.000000.
Beginning of advection time step 131, cumulative pore volumes 131.000000.
Beginning of advection time step 132, cumulative pore volumes 132.000000.
Beginning of advection time step 133, cumulative pore volumes 133.000000.
Beginning of advection time step 134, cumulative pore volumes 134.000000.
Beginning of advection time step 135, cumulative pore volumes 135.000000.
Beginning of advection time step 136, cumulative pore volumes 136.000000.
Beginning of advection time step 137, cumulative pore volumes 137.000000.
Beginning of advection time step 138, cumulative pore volumes 138.000000.
Beginning of advection time step 139, cumulative pore volumes 139.000000.
Beginning of advection time step 140, cumulative pore volumes 140.000000.
Beginning of advection time step 141, cumulative pore volumes 141.000000.
Beginning of advection time step 142, cumulative pore volumes 142.000000.
Beginning of advection time step 143, cumulative pore volumes 143.000000.
Beginning of advection time step 144, cumulative pore volumes 144.000000.
Beginning of advection time step 145, cumulative pore volumes 145.000000.
Beginning of advection time step 146, cumulative pore volumes 146.000000.
Beginning of advection time step 147, cumulative pore volumes 147.000000.
Beginning of advection time step 148, cumulative pore volumes 148.000000.
Beginning of advection time step 149, cumulative pore volumes 149.000000.
Beginning of advection time step 150, cumulative pore volumes 150.000000.
Beginning of advection time step 151, cumulative pore volumes 151.000000.
Beginning of advection time step 152, cumulative pore volumes 152.000000.
Beginning of advection time step 153, cumulative pore volumes 153.000000.
Beginning of advection time step 154, cumulative pore volumes 154.000000.
Beginning of advection time step 155, cumulative pore volumes 155.000000.
Beginning of advection time step 156, cumulative pore volumes 156.000000.
Beginning of advection time step 157, cumulative pore volumes 157.000000.
Beginning of advection time step 158, cumulative pore volumes 158.000000.
Beginning of advection time step 159, cumulative pore volumes 159.000000.
Beginning of advection time step 160, cumulative pore volumes 160.000000.
Beginning of advection time step 161, cumulative pore volumes 161.000000.
Beginning of advection time step 162, cumulative pore volumes 162.000000.
Beginning of advection time step 163, cumulative pore volumes 163.000000.
Beginning of advection time step 164, cumulative pore volumes 164.000000.
Beginning of advection time step 165, cumulative pore volumes 165.000000.
Beginning of advection time step 166, cumulative pore volumes 166.000000.
Beginning of advection time step 167, cumulative pore volumes 167.000000.
Beginning of advection time step 168, cumulative pore volumes 168.000000.
Beginning of advection time step 169, cumulative pore volumes 169.000000.
Beginning of advection time step 170, cumulative pore volumes 170.000000.
Beginning of advection time step 171, cumulative pore volumes 171.000000.
Beginning of advection time step 172, cumulative pore volumes 172.000000.
Beginning of advection time step 173, cumulative pore volumes 173.000000.
Beginning of advection time step 174, cumulative pore volumes 174.000000.
Beginning of advection time step 175, cumulative pore volumes 175.000000.
Beginning of advection time step 176, cumulative pore volumes 176.000000.
Beginning of advection time step 177, cumulative pore volumes 177.000000.
Beginning of advection time step 178, cumulative pore volumes 178.000000.
Beginning of advection time step 179, cumulative pore volumes 179.000000.
Beginning of advection time step 180, cumulative pore volumes 180.000000.
Beginning of advection time step 181, cumulative pore volumes 181.000000.
Beginning of advection time step 182, cumulative pore volumes 182.000000.
Beginning of advection time step 183, cumulative pore volumes 183.000000.
Beginning of advection time step 184, cumulative pore volumes 184.000000.
Beginning of advection time step 185, cumulative pore volumes 185.000000.
Beginning of advection time step 186, cumulative pore volumes 186.000000.
Beginning of advection time step 187, cumulative pore volumes 187.000000.
Beginning of advection time step 188, cumulative pore volumes 188.000000.
Beginning of advection time step 189, cumulative pore volumes 189.000000.
Beginning of advection time step 190, cumulative pore volumes 190.000000.
Beginning of advection time step 191, cumulative pore volumes 191.000000.
Beginning of advection time step 192, cumulative pore volumes 192.000000.
Beginning of advection time step 193, cumulative pore volumes 193.000000.
Beginning of advection time step 194, cumulative pore volumes 194.000000.
Beginning of advection time step 195, cumulative pore volumes 195.000000.
Beginning of advection time step 196, cumulative pore volumes 196.000000.
Beginning of advection time step 197, cumulative pore volumes 197.000000.
Beginning of advection time step 198, cumulative pore volumes 198.000000.
Beginning of advection time step 199, cumulative pore volumes 199.000000.
Beginning of advection time step 200, cumulative pore volumes 200.000000.
Cell 1.
Using solution 1. Solution after simulation 4.
Using exchange 1. Exchange assemblage after simulation 5.
Using surface 1.
Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
-------------------------------Phase assemblage--------------------------------
Moles in assemblage
Phase SI log IAP log K(T, P) Initial Final Delta
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
Dolomite 0.00 -17.08 -17.08 1.567e+00 1.567e+00 3.988e-07
------------------------------Surface composition------------------------------
Diffuse Double Layer Surface-Complexation Model
Surf
2.452e-03 Surface charge, eq
1.314e-02 sigma, C/m²
5.022e-02 psi, V
-1.955e+00 -F*psi/RT
1.416e-01 exp(-F*psi/RT)
6.000e+02 specific area, m²/g
1.800e+04 m² for 3.000e+01 g
Surf
7.000e-02 moles
Mole Log
Species Moles Fraction Molality Molality
SurfOH 5.085e-02 0.726 5.086e-02 -1.294
SurfOH2+ 1.263e-02 0.180 1.263e-02 -1.899
SurfO- 4.692e-03 0.067 4.693e-03 -2.329
SurfOHAsO4-3 1.826e-03 0.026 1.826e-03 -2.738
SurfHAsO4- 2.521e-06 0.000 2.521e-06 -5.598
SurfH2AsO4 2.025e-08 0.000 2.025e-08 -7.694
-----------------------------Exchange composition------------------------------
X 1.000e+00 mol
Equiv- Equivalent Log
Species Moles alents Fraction Gamma
CaX2 3.368e-01 6.735e-01 6.735e-01 -0.171
MgX2 1.628e-01 3.255e-01 3.255e-01 -0.168
NaX 9.536e-04 9.536e-04 9.536e-04 -0.043
-----------------------------Solution composition------------------------------
Elements Molality Moles
As 1.837e-10 1.837e-10
C 7.050e-03 7.050e-03
Ca 1.803e-03 1.803e-03
Cl 1.337e-04 1.337e-04
Mg 1.431e-03 1.431e-03
Na 1.227e-04 1.227e-04
S 2.351e-04 2.351e-04
----------------------------Description of solution----------------------------
pH = 7.046 Charge balance
pe = 13.576 Adjusted to redox equilibrium
Specific Conductance (µS/cm, 25°C) = 602
Density (g/cm³) = 0.99746
Volume (L) = 1.00305
Viscosity (mPa s) = 0.89550
Activity of water = 1.000
Ionic strength (mol/kgw) = 9.645e-03
Mass of water (kg) = 9.999e-01
Total alkalinity (eq/kg) = 5.987e-03
Total CO2 (mol/kg) = 7.050e-03
Temperature (°C) = 25.00
Electrical balance (eq) = 7.167e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
Iterations = 11
Total H = 1.110125e+02
Total O = 5.552477e+01
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm³/mol
OH- 1.248e-07 1.125e-07 -6.904 -6.949 -0.045 -4.04
H+ 9.833e-08 8.993e-08 -7.007 -7.046 -0.039 0.00
H2O 5.551e+01 9.998e-01 1.744 -0.000 0.000 18.07
As 1.837e-10
HAsO4-2 1.145e-10 7.625e-11 -9.941 -10.118 -0.177 (0)
H2AsO4- 6.923e-11 6.254e-11 -10.160 -10.204 -0.044 (0)
AsO4-3 6.692e-15 2.681e-15 -14.174 -14.572 -0.397 (0)
H3AsO4 9.752e-16 9.773e-16 -15.011 -15.010 0.001 (0)
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -143.556 -143.555 0.001 35.46
C(4) 7.050e-03
HCO3- 5.873e-03 5.324e-03 -2.231 -2.274 -0.043 24.65
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001 34.43
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
CO3-2 4.113e-06 2.776e-06 -5.386 -5.557 -0.171 -3.67
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
(CO2)2 2.123e-08 2.128e-08 -7.673 -7.672 0.001 68.87
Ca 1.803e-03
Ca+2 1.746e-03 1.178e-03 -2.758 -2.929 -0.171 -17.93
CaHCO3+ 2.664e-05 2.418e-05 -4.574 -4.616 -0.042 122.69
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
CaCO3 5.481e-06 5.493e-06 -5.261 -5.260 0.001 -14.60
CaOH+ 2.405e-09 2.173e-09 -8.619 -8.663 -0.044 (0)
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0)
Cl 1.337e-04
Cl- 1.337e-04 1.206e-04 -3.874 -3.919 -0.045 18.14
HCl 3.702e-12 3.737e-12 -11.432 -11.427 0.004 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.395 -44.394 0.001 28.61
Mg 1.431e-03
Mg+2 1.337e-03 9.078e-04 -2.874 -3.042 -0.168 -21.62
MgHCO3+ 6.263e-05 5.655e-05 -4.203 -4.248 -0.044 5.53
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
MgCO3 2.400e-06 2.405e-06 -5.620 -5.619 0.001 -17.09
MgOH+ 4.031e-08 3.664e-08 -7.395 -7.436 -0.041 (0)
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
Na 1.227e-04
Na+ 1.220e-04 1.103e-04 -3.914 -3.957 -0.043 -1.38
NaHCO3 5.093e-07 5.116e-07 -6.293 -6.291 0.002 31.73
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
O(0) 5.111e-04
O2 2.556e-04 2.561e-04 -3.593 -3.592 0.001 30.40
S(-2) 0.000e+00
HS- 0.000e+00 0.000e+00 -142.244 -142.289 -0.045 20.67
H2S 0.000e+00 0.000e+00 -142.394 -142.393 0.001 36.27
S-2 0.000e+00 0.000e+00 -147.988 -148.161 -0.173 (0)
(H2S)2 0.000e+00 0.000e+00 -286.066 -286.065 0.001 30.09
S(6) 2.351e-04
SO4-2 1.807e-04 1.214e-04 -3.743 -3.916 -0.173 17.83
MgSO4 2.872e-05 2.885e-05 -4.542 -4.540 0.002 -7.92
CaSO4 2.536e-05 2.542e-05 -4.596 -4.595 0.001 7.50
NaSO4- 2.404e-07 2.180e-07 -6.619 -6.662 -0.043 -15.24
Mg(SO4)2-2 1.678e-08 1.153e-08 -7.775 -7.938 -0.163 6.68
HSO4- 1.175e-09 1.061e-09 -8.930 -8.974 -0.044 40.34
CaHSO4+ 1.663e-11 1.502e-11 -10.779 -10.823 -0.044 (0)
------------------------------Saturation indices-------------------------------
Phase SI** log IAP log K(298 K, 1 atm)
Anhydrite -2.57 -6.84 -4.28 CaSO4
Aragonite -0.15 -8.49 -8.34 CaCO3
Calcite -0.01 -8.49 -8.48 CaCO3
CH4(g) -140.75 -143.55 -2.80 CH4
CO2(g) -1.50 -2.97 -1.47 CO2
Dolomite 0.00 -17.08 -17.08 CaMg(CO3)2
Epsomite -5.22 -6.96 -1.74 MgSO4:7H2O
Gypsum -2.26 -6.85 -4.58 CaSO4:2H2O
H2(g) -41.29 -44.39 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -141.40 -149.34 -7.94 H2S
Halite -9.45 -7.88 1.57 NaCl
Hexahydrite -5.39 -6.96 -1.57 MgSO4:6H2O
Kieserite -5.80 -6.96 -1.16 MgSO4:H2O
Mirabilite -10.59 -11.83 -1.24 Na2SO4:10H2O
O2(g) -0.70 -3.59 -2.89 O2
Sulfur -106.03 -101.15 4.88 S
Thenardite -11.53 -11.83 -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.
------------------------------------
Reference in New Issue View Git Blame Copy Permalink