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iphreeqc/examples_pc/ex4.out
Scott R Charlton 0ce73c598f updated for latest version 
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Input file: ..\examples\ex4
Output file: ex4.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 4a.--Rainwater evaporation
SOLUTION 1 Precipitation from Central Oklahoma
units mg/L
pH 4.5 # estimated
temp 25.0
Ca .384
Mg .043
Na .141
K .036
Cl .236
C(4) .1 CO2(g) -3.5
S(6) 1.3
N(-3) .208
N(5) .237
REACTION 1
H2O -1.0
52.73 moles
SAVE solution 2
END
-----
TITLE
-----
Example 4a.--Rainwater evaporation
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Precipitation from Central Oklahoma
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 1.112e-005 1.112e-005 Equilibrium with CO2(g)
Ca 9.581e-006 9.581e-006
Cl 6.657e-006 6.657e-006
K 9.207e-007 9.207e-007
Mg 1.769e-006 1.769e-006
N(-3) 1.485e-005 1.485e-005
N(5) 1.692e-005 1.692e-005
Na 6.133e-006 6.133e-006
S(6) 1.353e-005 1.353e-005
----------------------------Description of solution----------------------------
pH = 4.500
pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 17
Density (g/cm3) = 0.99705
Volume (L) = 1.00297
Activity of water = 1.000
Ionic strength = 8.839e-005
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = -3.185e-005
Total CO2 (mol/kg) = 1.112e-005
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.581e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29
Iterations = 3
Total H = 1.110125e+002
Total O = 5.550634e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 9.2667 0.5482
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 3.196e-005 3.162e-005 -4.495 -4.500 -0.005 0.00
OH- 3.236e-010 3.201e-010 -9.490 -9.495 -0.005 -4.13
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(4) 1.112e-005
CO2 1.096e-005 1.096e-005 -4.960 -4.960 0.000 30.26
HCO3- 1.558e-007 1.541e-007 -6.807 -6.812 -0.005 24.57
CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65
MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46
NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41
CO3-2 2.388e-013 2.286e-013 -12.622 -12.641 -0.019 -4.46
CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60
MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09
NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68
Ca 9.581e-006
Ca+2 9.560e-006 9.153e-006 -5.020 -5.038 -0.019 -18.22
CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50
CaHCO3+ 1.820e-011 1.800e-011 -10.740 -10.745 -0.005 9.65
CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0)
CaOH+ 4.856e-014 4.804e-014 -13.314 -13.318 -0.005 (0)
CaCO3 3.515e-015 3.515e-015 -14.454 -14.454 0.000 -14.60
Cl 6.657e-006
Cl- 6.657e-006 6.584e-006 -5.177 -5.181 -0.005 18.05
H(0) 1.416e-020
H2 7.079e-021 7.079e-021 -20.150 -20.150 0.000 28.61
K 9.207e-007
K+ 9.206e-007 9.106e-007 -6.036 -6.041 -0.005 8.99
KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0)
Mg 1.769e-006
Mg+2 1.764e-006 1.689e-006 -5.754 -5.772 -0.019 -21.90
MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84
MgHCO3+ 3.079e-012 3.046e-012 -11.512 -11.516 -0.005 5.46
MgOH+ 1.960e-013 1.939e-013 -12.708 -12.712 -0.005 (0)
MgCO3 3.684e-016 3.684e-016 -15.434 -15.434 0.000 -17.09
N(-3) 1.485e-005
NH4+ 1.485e-005 1.469e-005 -4.828 -4.833 -0.005 17.94
NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0)
NH3 2.646e-010 2.646e-010 -9.577 -9.577 0.000 24.46
N(5) 1.692e-005
NO3- 1.692e-005 1.674e-005 -4.772 -4.776 -0.005 29.51
Na 6.133e-006
Na+ 6.133e-006 6.066e-006 -5.212 -5.217 -0.005 -1.41
NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39
NaHCO3 2.349e-012 2.349e-012 -11.629 -11.629 0.000 19.41
NaCO3- 6.262e-018 6.195e-018 -17.203 -17.208 -0.005 -0.68
NaOH 1.942e-025 1.942e-025 -24.712 -24.712 0.000 (0)
O(0) 0.000e+000
O2 0.000e+000 0.000e+000 -52.080 -52.080 0.000 30.40
S(6) 1.353e-005
SO4-2 1.346e-005 1.289e-005 -4.871 -4.890 -0.019 13.93
HSO4- 4.007e-008 3.963e-008 -7.397 -7.402 -0.005 40.26
CaSO4 2.098e-008 2.098e-008 -7.678 -7.678 0.000 7.50
MgSO4 5.103e-009 5.103e-009 -8.292 -8.292 0.000 5.84
NH4SO4- 2.465e-009 2.439e-009 -8.608 -8.613 -0.005 (0)
NaSO4- 3.962e-010 3.919e-010 -9.402 -9.407 -0.005 18.39
KSO4- 8.338e-011 8.248e-011 -10.079 -10.084 -0.005 (0)
CaHSO4+ 4.409e-012 4.361e-012 -11.356 -11.360 -0.005 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -5.65 -9.93 -4.28 CaSO4
Aragonite -9.34 -17.68 -8.34 CaCO3
Calcite -9.20 -17.68 -8.48 CaCO3
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite -19.00 -36.09 -17.09 CaMg(CO3)2
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O
H2(g) -17.05 -20.15 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
Halite -11.97 -10.40 1.57 NaCl
NH3(g) -11.37 -9.58 1.80 NH3
O2(g) -49.19 -52.08 -2.89 O2
Sylvite -12.12 -11.22 0.90 KCl
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Precipitation from Central Oklahoma
Using reaction 1.
Reaction 1.
5.273e+001 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00000
Relative
Element moles
H -2.00000
O -1.00000
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.222e-004 1.112e-005
Ca 1.916e-004 9.581e-006
Cl 1.331e-004 6.657e-006
K 1.841e-005 9.207e-007
Mg 3.536e-005 1.769e-006
N 6.352e-004 3.177e-005
Na 1.226e-004 6.133e-006
S 2.706e-004 1.353e-005
----------------------------Description of solution----------------------------
pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 342
Density (g/cm3) = 0.99709
Volume (L) = 0.05017
Activity of water = 1.000
Ionic strength = 1.531e-003
Mass of water (kg) = 5.002e-002
Total alkalinity (eq/kg) = -7.555e-004
Total CO2 (mol/kg) = 2.222e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 2.581e-005
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Iterations = 30
Total H = 5.552525e+000
Total O = 2.776344e+000
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00
OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22
C(4) 2.222e-004
CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26
HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60
CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68
MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48
NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41
CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34
CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60
MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09
NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65
Ca 1.916e-004
Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12
CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50
CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0)
CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68
CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0)
CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60
Cl 1.331e-004
Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61
K 1.841e-005
K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02
KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0)
Mg 3.536e-005
Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80
MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84
MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48
MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0)
MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0)
NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46
N(0) 4.751e-004
N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29
N(3) 2.623e-015
NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97
N(5) 1.601e-004
NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54
Na 1.226e-004
Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38
NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45
NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41
NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65
NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0)
O(0) 8.551e-008
O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16
HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61
S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0)
S(6) 2.706e-004
SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04
HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28
CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50
MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84
NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45
CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0)
KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0)
NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.21 -7.49 -4.28 CaSO4
Aragonite -9.51 -17.84 -8.34 CaCO3
Calcite -9.36 -17.84 -8.48 CaCO3
CH4(g) -133.84 -136.69 -2.84 CH4
CO2(g) -2.19 -3.65 -1.46 CO2
Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -125.76 -133.75 -7.99 H2S
Halite -9.40 -7.83 1.57 NaCl
N2(g) -0.45 -3.62 -3.18 N2
NH3(g) -56.35 -54.55 1.80 NH3
O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.33 -87.45 4.88 S
Sylvite -9.55 -8.65 0.90 KCl
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 2.
------------------------------------
TITLE Example 4b.--Factor of 20 more solution
MIX
2 20.
SAVE solution 3
END
-----
TITLE
-----
Example 4b.--Factor of 20 more solution
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using mix 1.
Mixture 1.
2.000e+001 Solution 2 Solution after simulation 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.222e-004 2.223e-004
Ca 1.916e-004 1.916e-004
Cl 1.331e-004 1.331e-004
K 1.841e-005 1.841e-005
Mg 3.536e-005 3.537e-005
N 6.352e-004 6.354e-004
Na 1.226e-004 1.227e-004
S 2.706e-004 2.707e-004
----------------------------Description of solution----------------------------
pH = 3.148 Charge balance
pe = 16.529 Adjusted to redox equilibrium
Specific Conductance (uS/cm, 25 oC) = 342
Density (g/cm3) = 0.99709
Volume (L) = 1.00335
Activity of water = 1.000
Ionic strength = 1.531e-003
Mass of water (kg) = 1.000e+000
Total alkalinity (eq/kg) = -7.555e-004
Total CO2 (mol/kg) = 2.222e-004
Temperature (deg C) = 25.00
Electrical balance (eq) = 5.162e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.28
Iterations = 6
Total H = 1.110505e+002
Total O = 5.552688e+001
----------------------------Distribution of species----------------------------
Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol
H+ 7.405e-004 7.106e-004 -3.130 -3.148 -0.018 0.00
OH- 1.488e-011 1.424e-011 -10.827 -10.846 -0.019 -4.10
H2O 5.551e+001 1.000e+000 1.744 -0.000 0.000 18.07
C(-4) 0.000e+000
CH4 0.000e+000 0.000e+000 -136.686 -136.685 0.000 32.22
C(4) 2.222e-004
CO2 2.221e-004 2.222e-004 -3.653 -3.653 0.000 30.26
HCO3- 1.451e-007 1.390e-007 -6.838 -6.857 -0.019 24.60
CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68
MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48
NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41
CO3-2 1.090e-014 9.176e-015 -13.963 -14.037 -0.075 -4.34
CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60
MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09
NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65
Ca 1.916e-004
Ca+2 1.857e-004 1.564e-004 -3.731 -3.806 -0.075 -18.12
CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50
CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0)
CaHCO3+ 2.895e-010 2.774e-010 -9.538 -9.557 -0.019 9.68
CaOH+ 3.814e-014 3.651e-014 -13.419 -13.438 -0.019 (0)
CaCO3 2.409e-015 2.410e-015 -14.618 -14.618 0.000 -14.60
Cl 1.331e-004
Cl- 1.331e-004 1.274e-004 -3.876 -3.895 -0.019 18.08
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -42.506 -42.506 0.000 28.61
K 1.841e-005
K+ 1.838e-005 1.759e-005 -4.736 -4.755 -0.019 9.02
KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0)
Mg 3.536e-005
Mg+2 3.396e-005 2.863e-005 -4.469 -4.543 -0.074 -21.80
MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84
MgHCO3+ 4.865e-011 4.657e-011 -10.313 -10.332 -0.019 5.48
MgOH+ 1.526e-013 1.462e-013 -12.817 -12.835 -0.018 (0)
MgCO3 2.505e-016 2.506e-016 -15.601 -15.601 0.000 -17.09
N(-3) 0.000e+000
NH4+ 0.000e+000 0.000e+000 -48.437 -48.457 -0.019 17.97
NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0)
NH3 0.000e+000 0.000e+000 -54.553 -54.553 0.000 24.46
N(0) 4.751e-004
N2 2.375e-004 2.376e-004 -3.624 -3.624 0.000 29.29
N(3) 2.623e-015
NO2- 2.623e-015 2.510e-015 -14.581 -14.600 -0.019 24.97
N(5) 1.601e-004
NO3- 1.601e-004 1.532e-004 -3.796 -3.815 -0.019 29.54
Na 1.226e-004
Na+ 1.225e-004 1.173e-004 -3.912 -3.931 -0.019 -1.38
NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45
NaHCO3 4.095e-011 4.097e-011 -10.388 -10.388 0.000 19.41
NaCO3- 5.019e-018 4.807e-018 -17.299 -17.318 -0.019 -0.65
NaOH 1.670e-025 1.671e-025 -24.777 -24.777 0.000 (0)
O(0) 8.551e-008
O2 4.276e-008 4.277e-008 -7.369 -7.369 0.000 30.40
S(-2) 0.000e+000
H2S 0.000e+000 0.000e+000 -126.808 -126.808 0.000 37.16
HS- 0.000e+000 0.000e+000 -130.582 -130.601 -0.019 20.61
S-2 0.000e+000 0.000e+000 -140.296 -140.371 -0.075 (0)
S(6) 2.706e-004
SO4-2 2.481e-004 2.087e-004 -3.605 -3.680 -0.075 14.04
HSO4- 1.507e-005 1.442e-005 -4.822 -4.841 -0.019 40.28
CaSO4 5.802e-006 5.804e-006 -5.236 -5.236 0.000 7.50
MgSO4 1.400e-006 1.401e-006 -5.854 -5.854 0.000 5.84
NaSO4- 1.281e-007 1.227e-007 -6.892 -6.911 -0.019 18.45
CaHSO4+ 2.832e-008 2.711e-008 -7.548 -7.567 -0.019 (0)
KSO4- 2.693e-008 2.580e-008 -7.570 -7.588 -0.019 (0)
NH4SO4- 0.000e+000 0.000e+000 -51.008 -51.027 -0.019 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -3.21 -7.49 -4.28 CaSO4
Aragonite -9.51 -17.84 -8.34 CaCO3
Calcite -9.36 -17.84 -8.48 CaCO3
CH4(g) -133.84 -136.69 -2.84 CH4
CO2(g) -2.19 -3.65 -1.46 CO2
Dolomite -19.33 -36.42 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.40 -42.51 -3.10 H2
H2O(g) -1.50 -0.00 1.50 H2O
H2S(g) -125.76 -133.75 -7.99 H2S
Halite -9.40 -7.83 1.57 NaCl
N2(g) -0.45 -3.62 -3.18 N2
NH3(g) -56.35 -54.55 1.80 NH3
O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.33 -87.45 4.88 S
Sylvite -9.55 -8.65 0.90 KCl
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End of simulation.
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Reading input data for simulation 3.
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End of Run after 0.563 Seconds.
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