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iphreeqc/ex4.out
David L Parkhurst faed814e2f New project phreeqcpp 
has test files only now.

Will copy cpp branch here as src

Phreeqc src will be subdirectory of src, like phast




git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@784 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2006-02-16 00:19:14 +00:00

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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.--Rain water 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.--Rain water evaporation
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. Precipitation from Central Oklahoma
-----------------------------Solution composition------------------------------
Elements Molality Moles
C(4) 1.092e-05 1.092e-05 Equilibrium with CO2(g)
Ca 9.581e-06 9.581e-06
Cl 6.657e-06 6.657e-06
K 9.207e-07 9.207e-07
Mg 1.769e-06 1.769e-06
N(-3) 1.485e-05 1.485e-05
N(5) 1.692e-05 1.692e-05
Na 6.133e-06 6.133e-06
S(6) 1.353e-05 1.353e-05
----------------------------Description of solution----------------------------
pH = 4.500
pe = 4.000
Activity of water = 1.000
Ionic strength = 8.838e-05
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -3.185e-05
Total CO2 (mol/kg) = 1.092e-05
Temperature (deg C) = 25.000
Electrical balance (eq) = 2.581e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 20.29
Iterations = 3
Total H = 1.110125e+02
Total O = 5.550634e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 9.2667 0.5482
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 3.196e-05 3.162e-05 -4.495 -4.500 -0.005
OH- 3.200e-10 3.166e-10 -9.495 -9.500 -0.005
H2O 5.551e+01 1.000e-00 1.744 -0.000 0.000
C(4) 1.092e-05
CO2 1.077e-05 1.077e-05 -4.968 -4.968 0.000
HCO3- 1.531e-07 1.514e-07 -6.815 -6.820 -0.005
CaHCO3+ 1.787e-11 1.768e-11 -10.748 -10.753 -0.005
MgHCO3+ 3.025e-12 2.992e-12 -11.519 -11.524 -0.005
NaHCO3 5.166e-13 5.166e-13 -12.287 -12.287 0.000
CO3-2 2.345e-13 2.246e-13 -12.630 -12.649 -0.019
CaCO3 3.452e-15 3.452e-15 -14.462 -14.462 0.000
MgCO3 3.619e-16 3.619e-16 -15.441 -15.441 0.000
NaCO3- 2.565e-17 2.537e-17 -16.591 -16.596 -0.005
Ca 9.581e-06
Ca+2 9.557e-06 9.151e-06 -5.020 -5.039 -0.019
CaSO4 2.353e-08 2.353e-08 -7.628 -7.628 0.000
CaHCO3+ 1.787e-11 1.768e-11 -10.748 -10.753 -0.005
CaHSO4+ 4.408e-12 4.360e-12 -11.356 -11.361 -0.005
CaOH+ 4.855e-14 4.803e-14 -13.314 -13.319 -0.005
CaCO3 3.452e-15 3.452e-15 -14.462 -14.462 0.000
Cl 6.657e-06
Cl- 6.657e-06 6.585e-06 -5.177 -5.181 -0.005
H(0) 1.416e-20
H2 7.079e-21 7.079e-21 -20.150 -20.150 0.000
K 9.207e-07
K+ 9.206e-07 9.106e-07 -6.036 -6.041 -0.005
KSO4- 8.337e-11 8.247e-11 -10.079 -10.084 -0.005
KOH 9.984e-17 9.985e-17 -16.001 -16.001 0.000
Mg 1.769e-06
Mg+2 1.764e-06 1.689e-06 -5.754 -5.772 -0.019
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000
MgHCO3+ 3.025e-12 2.992e-12 -11.519 -11.524 -0.005
MgOH+ 1.960e-13 1.939e-13 -12.708 -12.712 -0.005
MgCO3 3.619e-16 3.619e-16 -15.441 -15.441 0.000
N(-3) 1.485e-05
NH4+ 1.485e-05 1.469e-05 -4.828 -4.833 -0.005
NH4SO4- 2.465e-09 2.438e-09 -8.608 -8.613 -0.005
NH3 2.646e-10 2.647e-10 -9.577 -9.577 0.000
N(5) 1.692e-05
NO3- 1.692e-05 1.674e-05 -4.772 -4.776 -0.005
Na 6.133e-06
Na+ 6.133e-06 6.066e-06 -5.212 -5.217 -0.005
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005
NaHCO3 5.166e-13 5.166e-13 -12.287 -12.287 0.000
NaOH 1.267e-15 1.267e-15 -14.897 -14.897 0.000
NaCO3- 2.565e-17 2.537e-17 -16.591 -16.596 -0.005
O(0) 0.000e+00
O2 0.000e+00 0.000e+00 -52.080 -52.080 0.000
S(6) 1.353e-05
SO4-2 1.346e-05 1.289e-05 -4.871 -4.890 -0.019
HSO4- 4.006e-08 3.963e-08 -7.397 -7.402 -0.005
CaSO4 2.353e-08 2.353e-08 -7.628 -7.628 0.000
MgSO4 5.103e-09 5.103e-09 -8.292 -8.292 0.000
NH4SO4- 2.465e-09 2.438e-09 -8.608 -8.613 -0.005
NaSO4- 3.962e-10 3.919e-10 -9.402 -9.407 -0.005
KSO4- 8.337e-11 8.247e-11 -10.079 -10.084 -0.005
CaHSO4+ 4.408e-12 4.360e-12 -11.356 -11.361 -0.005
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -5.57 -9.93 -4.36 CaSO4
Aragonite -9.35 -17.69 -8.34 CaCO3
Calcite -9.21 -17.69 -8.48 CaCO3
CO2(g) -3.50 -4.97 -1.47 CO2
Dolomite -19.02 -36.11 -17.09 CaMg(CO3)2
Gypsum -5.35 -9.93 -4.58 CaSO4:2H2O
H2(g) -17.00 -20.15 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
Halite -11.98 -10.40 1.58 NaCl
NH3(g) -11.35 -9.58 1.77 NH3
O2(g) -49.19 -52.08 -2.89 O2
-----------------------------------------
Beginning of batch-reaction calculations.
-----------------------------------------
Reaction step 1.
Using solution 1. Precipitation from Central Oklahoma
Using reaction 1.
Reaction 1. Irreversible reaction defined in simulation 1.
5.273e+01 moles of the following reaction have been added:
Relative
Reactant moles
H2O -1.00
Relative
Element moles
H -2.00
O -1.00
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.183e-04 1.092e-05
Ca 1.916e-04 9.581e-06
Cl 1.331e-04 6.657e-06
K 1.841e-05 9.207e-07
Mg 3.536e-05 1.769e-06
N 6.352e-04 3.177e-05
Na 1.226e-04 6.133e-06
S 2.706e-04 1.353e-05
----------------------------Description of solution----------------------------
pH = 3.148 Charge balance
pe = 16.530 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.528e-03
Mass of water (kg) = 5.002e-02
Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.183e-04
Temperature (deg C) = 25.000
Electrical balance (eq) = 2.581e-05
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31
Iterations = 31
Total H = 5.552525e+00
Total O = 2.776344e+00
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018
OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019
H2O 5.551e+01 1.000e-00 1.744 -0.000 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000
C(4) 2.183e-04
CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000
HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000
CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019
Ca 1.916e-04
Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019
CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000
Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000
K 1.841e-05
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019
KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000
Mg 3.536e-05
Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019
MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000
N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000
N(3) 2.623e-15
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019
N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019
Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000
NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019
O(0) 8.553e-08
O2 4.277e-08 4.278e-08 -7.369 -7.369 0.000
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.809 -126.809 0.000
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075
S(6) 2.706e-04
SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075
HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -3.13 -7.49 -4.36 CaSO4
Aragonite -9.52 -17.85 -8.34 CaCO3
Calcite -9.37 -17.85 -8.48 CaCO3
CH4(g) -133.83 -136.69 -2.86 CH4
CO2(g) -2.19 -3.66 -1.47 CO2
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.36 -42.51 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -125.81 -126.81 -1.00 H2S
Halite -9.41 -7.83 1.58 NaCl
N2(g) -0.36 -3.62 -3.26 N2
NH3(g) -56.32 -54.55 1.77 NH3
O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.34 -87.45 4.88 S
------------------
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+01 Solution 2 Solution after simulation 1.
-----------------------------Solution composition------------------------------
Elements Molality Moles
C 2.183e-04 2.184e-04
Ca 1.916e-04 1.916e-04
Cl 1.331e-04 1.331e-04
K 1.841e-05 1.841e-05
Mg 3.536e-05 3.537e-05
N 6.352e-04 6.354e-04
Na 1.226e-04 1.227e-04
S 2.706e-04 2.707e-04
----------------------------Description of solution----------------------------
pH = 3.148 Charge balance
pe = 16.530 Adjusted to redox equilibrium
Activity of water = 1.000
Ionic strength = 1.528e-03
Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = -7.555e-04
Total CO2 (mol/kg) = 2.183e-04
Temperature (deg C) = 25.000
Electrical balance (eq) = 5.162e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 24.31
Iterations = 0
Total H = 1.110505e+02
Total O = 5.552687e+01
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
H+ 7.406e-04 7.108e-04 -3.130 -3.148 -0.018
OH- 1.472e-11 1.408e-11 -10.832 -10.851 -0.019
H2O 5.551e+01 1.000e-00 1.744 -0.000 0.000
C(-4) 0.000e+00
CH4 0.000e+00 0.000e+00 -136.693 -136.693 0.000
C(4) 2.183e-04
CO2 2.182e-04 2.182e-04 -3.661 -3.661 0.000
HCO3- 1.425e-07 1.366e-07 -6.846 -6.865 -0.019
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000
CO3-2 1.070e-14 9.010e-15 -13.971 -14.045 -0.074
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019
Ca 1.916e-04
Ca+2 1.851e-04 1.559e-04 -3.733 -3.807 -0.075
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019
CaHCO3+ 2.834e-10 2.715e-10 -9.548 -9.566 -0.019
CaOH+ 3.801e-14 3.639e-14 -13.420 -13.439 -0.019
CaCO3 2.358e-15 2.359e-15 -14.627 -14.627 0.000
Cl 1.331e-04
Cl- 1.331e-04 1.274e-04 -3.876 -3.895 -0.019
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -42.506 -42.506 0.000
K 1.841e-05
K+ 1.838e-05 1.759e-05 -4.736 -4.755 -0.019
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019
KOH 8.579e-17 8.582e-17 -16.067 -16.066 0.000
Mg 3.536e-05
Mg+2 3.396e-05 2.864e-05 -4.469 -4.543 -0.074
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000
MgHCO3+ 4.780e-11 4.576e-11 -10.321 -10.340 -0.019
MgOH+ 1.528e-13 1.463e-13 -12.816 -12.835 -0.019
MgCO3 2.461e-16 2.462e-16 -15.609 -15.609 0.000
N(-3) 0.000e+00
NH4+ 0.000e+00 0.000e+00 -48.438 -48.457 -0.019
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019
NH3 0.000e+00 0.000e+00 -54.553 -54.553 0.000
N(0) 4.751e-04
N2 2.375e-04 2.376e-04 -3.624 -3.624 0.000
N(3) 2.623e-15
NO2- 2.623e-15 2.510e-15 -14.581 -14.600 -0.019
N(5) 1.601e-04
NO3- 1.601e-04 1.532e-04 -3.796 -3.815 -0.019
Na 1.226e-04
Na+ 1.225e-04 1.173e-04 -3.912 -3.931 -0.019
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019
NaHCO3 9.005e-12 9.008e-12 -11.046 -11.045 0.000
NaOH 1.090e-15 1.090e-15 -14.963 -14.962 0.000
NaCO3- 2.056e-17 1.968e-17 -16.687 -16.706 -0.019
O(0) 8.553e-08
O2 4.277e-08 4.278e-08 -7.369 -7.369 0.000
S(-2) 0.000e+00
H2S 0.000e+00 0.000e+00 -126.809 -126.809 0.000
HS- 0.000e+00 0.000e+00 -130.583 -130.602 -0.019
S-2 0.000e+00 0.000e+00 -140.297 -140.372 -0.075
S(6) 2.706e-04
SO4-2 2.475e-04 2.083e-04 -3.606 -3.681 -0.075
HSO4- 1.503e-05 1.439e-05 -4.823 -4.842 -0.019
CaSO4 6.474e-06 6.477e-06 -5.189 -5.189 0.000
MgSO4 1.398e-06 1.398e-06 -5.855 -5.854 0.000
NaSO4- 1.279e-07 1.224e-07 -6.893 -6.912 -0.019
CaHSO4+ 2.817e-08 2.697e-08 -7.550 -7.569 -0.019
KSO4- 2.689e-08 2.575e-08 -7.570 -7.589 -0.019
NH4SO4- 0.000e+00 0.000e+00 -51.009 -51.028 -0.019
------------------------------Saturation indices-------------------------------
Phase SI log IAP log KT
Anhydrite -3.13 -7.49 -4.36 CaSO4
Aragonite -9.52 -17.85 -8.34 CaCO3
Calcite -9.37 -17.85 -8.48 CaCO3
CH4(g) -133.83 -136.69 -2.86 CH4
CO2(g) -2.19 -3.66 -1.47 CO2
Dolomite -19.35 -36.44 -17.09 CaMg(CO3)2
Gypsum -2.91 -7.49 -4.58 CaSO4:2H2O
H2(g) -39.36 -42.51 -3.15 H2
H2O(g) -1.51 -0.00 1.51 H2O
H2S(g) -125.81 -126.81 -1.00 H2S
Halite -9.41 -7.83 1.58 NaCl
N2(g) -0.36 -3.62 -3.26 N2
NH3(g) -56.32 -54.55 1.77 NH3
O2(g) -4.48 -7.37 -2.89 O2
Sulfur -92.34 -87.45 4.88 S
------------------
End of simulation.
------------------
------------------------------------
Reading input data for simulation 3.
------------------------------------
-----------
End of run.
-----------
No memory leaks
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