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iphreeqc/ex1.out
David L Parkhurst 384ebda905 Updated to latest examples. 
git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/branches/ErrorHandling@5853 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2011-12-02 23:37:33 +00:00

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Input file: ../examples/ex1
Output file: ex1.out
Database file: ../database/phreeqc.dat
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Reading data base.
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SOLUTION_MASTER_SPECIES
SOLUTION_SPECIES
PHASES
EXCHANGE_MASTER_SPECIES
EXCHANGE_SPECIES
SURFACE_MASTER_SPECIES
SURFACE_SPECIES
RATES
END
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Reading input data for simulation 1.
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TITLE Example 1.--Add uranium and speciate seawater.
SOLUTION 1 SEAWATER FROM NORDSTROM AND OTHERS (1979)
units ppm
pH 8.22
pe 8.451
density 1.023
temp 25.0
redox O(0)/O(-2)
Ca 412.3
Mg 1291.8
Na 10768.0
K 399.1
Fe 0.002
Mn 0.0002 pe
Si 4.28
Cl 19353.0
Alkalinity 141.682 as HCO3
S(6) 2712.0
N(5) 0.29 gfw 62.0
N(-3) 0.03 as NH4
U 3.3 ppb N(5)/N(-3)
O(0) 1.0 O2(g) -0.7
SOLUTION_MASTER_SPECIES
U U+4 0.0 238.0290 238.0290
U(4) U+4 0.0 238.0290
U(5) UO2+ 0.0 238.0290
U(6) UO2+2 0.0 238.0290
SOLUTION_SPECIES
U+4 = U+4
log_k 0.0
U+4 + 4 H2O = U(OH)4 + 4 H+
log_k -8.538
delta_h 24.760 kcal
U+4 + 5 H2O = U(OH)5- + 5 H+
log_k -13.147
delta_h 27.580 kcal
U+4 + 2 H2O = UO2+ + 4 H+ + e-
log_k -6.432
delta_h 31.130 kcal
U+4 + 2 H2O = UO2+2 + 4 H+ + 2 e-
log_k -9.217
delta_h 34.430 kcal
UO2+2 + H2O = UO2OH+ + H+
log_k -5.782
delta_h 11.015 kcal
2UO2+2 + 2H2O = (UO2)2(OH)2+2 + 2H+
log_k -5.626
delta_h -36.04 kcal
3UO2+2 + 5H2O = (UO2)3(OH)5+ + 5H+
log_k -15.641
delta_h -44.27 kcal
UO2+2 + CO3-2 = UO2CO3
log_k 10.064
delta_h 0.84 kcal
UO2+2 + 2CO3-2 = UO2(CO3)2-2
log_k 16.977
delta_h 3.48 kcal
UO2+2 + 3CO3-2 = UO2(CO3)3-4
log_k 21.397
delta_h -8.78 kcal
PHASES
Uraninite
UO2 + 4 H+ = U+4 + 2 H2O
log_k -3.490
delta_h -18.630 kcal
END
-----
TITLE
-----
Example 1.--Add uranium and speciate seawater.
-------------------------------------------
Beginning of initial solution calculations.
-------------------------------------------
Initial solution 1. SEAWATER FROM NORDSTROM AND OTHERS (1979)
-----------------------------Solution composition------------------------------
Elements Molality Moles
Alkalinity 2.406e-003 2.406e-003
Ca 1.066e-002 1.066e-002
Cl 5.657e-001 5.657e-001
Fe 3.711e-008 3.711e-008
K 1.058e-002 1.058e-002
Mg 5.507e-002 5.507e-002
Mn 3.773e-009 3.773e-009
N(-3) 1.724e-006 1.724e-006
N(5) 4.847e-006 4.847e-006
Na 4.854e-001 4.854e-001
O(0) 4.377e-004 4.377e-004 Equilibrium with O2(g)
S(6) 2.926e-002 2.926e-002
Si 7.382e-005 7.382e-005
U 1.437e-008 1.437e-008
----------------------------Description of solution----------------------------
pH = 8.220
pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 52808
Density (g/cm3) = 1.02329
Activity of water = 0.981
Ionic strength = 6.748e-001
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 2.180e-003
Total CO2 (mol/kg) = 2.180e-003
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.936e-004
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110147e+002
Total O = 5.563054e+001
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6750 0.2766
O(-2)/O(0) 12.4062 0.7339
----------------------------Distribution of species----------------------------
Log Log Log
Species Molality Activity Molality Activity Gamma
OH- 2.674e-006 1.629e-006 -5.573 -5.788 -0.215
H+ 7.981e-009 6.026e-009 -8.098 -8.220 -0.122
H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000
C(4) 2.180e-003
HCO3- 1.514e-003 1.023e-003 -2.820 -2.990 -0.170
MgHCO3+ 2.195e-004 1.640e-004 -3.658 -3.785 -0.127
NaHCO3 1.667e-004 1.948e-004 -3.778 -3.710 0.067
MgCO3 8.913e-005 1.041e-004 -4.050 -3.982 0.067
NaCO3- 6.718e-005 5.020e-005 -4.173 -4.299 -0.127
CaHCO3+ 4.597e-005 3.106e-005 -4.337 -4.508 -0.170
CO3-2 3.821e-005 7.959e-006 -4.418 -5.099 -0.681
CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067
CO2 1.210e-005 1.413e-005 -4.917 -4.850 0.067
UO2(CO3)3-4 1.255e-008 1.184e-010 -7.901 -9.927 -2.025
UO2(CO3)2-2 1.814e-009 5.653e-010 -8.741 -9.248 -0.506
MnCO3 2.696e-010 3.150e-010 -9.569 -9.502 0.067
MnHCO3+ 6.077e-011 4.541e-011 -10.216 -10.343 -0.127
UO2CO3 7.429e-012 8.678e-012 -11.129 -11.062 0.067
FeCO3 1.878e-020 2.194e-020 -19.726 -19.659 0.067
FeHCO3+ 1.573e-020 1.175e-020 -19.803 -19.930 -0.127
Ca 1.066e-002
Ca+2 9.504e-003 2.380e-003 -2.022 -2.623 -0.601
CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067
CaHCO3+ 4.597e-005 3.106e-005 -4.337 -4.508 -0.170
CaCO3 2.725e-005 3.183e-005 -4.565 -4.497 0.067
CaOH+ 8.604e-008 6.429e-008 -7.065 -7.192 -0.127
CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127
Cl 5.657e-001
Cl- 5.657e-001 3.528e-001 -0.247 -0.452 -0.205
MnCl+ 9.582e-010 7.160e-010 -9.019 -9.145 -0.127
MnCl2 9.439e-011 1.103e-010 -10.025 -9.958 0.067
MnCl3- 1.434e-011 1.071e-011 -10.844 -10.970 -0.127
FeCl+2 9.557e-019 2.978e-019 -18.020 -18.526 -0.506
FeCl2+ 6.281e-019 4.693e-019 -18.202 -18.329 -0.127
FeCl+ 7.488e-020 5.595e-020 -19.126 -19.252 -0.127
FeCl3 1.417e-020 1.656e-020 -19.849 -19.781 0.067
Fe(2) 6.645e-019
Fe+2 5.006e-019 1.149e-019 -18.301 -18.940 -0.639
FeCl+ 7.488e-020 5.595e-020 -19.126 -19.252 -0.127
FeSO4 4.660e-020 5.444e-020 -19.332 -19.264 0.067
FeCO3 1.878e-020 2.194e-020 -19.726 -19.659 0.067
FeHCO3+ 1.573e-020 1.175e-020 -19.803 -19.930 -0.127
FeOH+ 7.913e-021 5.912e-021 -20.102 -20.228 -0.127
FeHSO4+ 2.886e-027 2.156e-027 -26.540 -26.666 -0.127
Fe(3) 3.711e-008
Fe(OH)3 2.841e-008 3.318e-008 -7.547 -7.479 0.067
Fe(OH)4- 6.591e-009 4.924e-009 -8.181 -8.308 -0.127
Fe(OH)2+ 2.118e-009 1.583e-009 -8.674 -8.801 -0.127
FeOH+2 9.425e-014 2.937e-014 -13.026 -13.532 -0.506
FeSO4+ 1.093e-018 8.167e-019 -17.961 -18.088 -0.127
FeCl+2 9.557e-019 2.978e-019 -18.020 -18.526 -0.506
FeCl2+ 6.281e-019 4.693e-019 -18.202 -18.329 -0.127
Fe+3 3.509e-019 2.796e-020 -18.455 -19.554 -1.099
Fe(SO4)2- 6.372e-020 4.761e-020 -19.196 -19.322 -0.127
FeCl3 1.417e-020 1.656e-020 -19.849 -19.781 0.067
Fe2(OH)2+4 2.462e-024 2.322e-026 -23.609 -25.634 -2.025
FeHSO4+2 4.228e-026 1.318e-026 -25.374 -25.880 -0.506
Fe3(OH)4+5 1.122e-029 7.679e-033 -28.950 -32.115 -3.165
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067
K 1.058e-002
K+ 1.042e-002 6.495e-003 -1.982 -2.187 -0.205
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
KOH 3.137e-009 3.665e-009 -8.503 -8.436 0.067
Mg 5.507e-002
Mg+2 4.742e-002 1.371e-002 -1.324 -1.863 -0.539
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
MgHCO3+ 2.195e-004 1.640e-004 -3.658 -3.785 -0.127
MgCO3 8.913e-005 1.041e-004 -4.050 -3.982 0.067
MgOH+ 1.084e-005 8.100e-006 -4.965 -5.092 -0.127
Mn(2) 3.773e-009
Mn+2 2.171e-009 4.982e-010 -8.663 -9.303 -0.639
MnCl+ 9.582e-010 7.160e-010 -9.019 -9.145 -0.127
MnCO3 2.696e-010 3.150e-010 -9.569 -9.502 0.067
MnSO4 2.021e-010 2.360e-010 -9.695 -9.627 0.067
MnCl2 9.439e-011 1.103e-010 -10.025 -9.958 0.067
MnHCO3+ 6.077e-011 4.541e-011 -10.216 -10.343 -0.127
MnCl3- 1.434e-011 1.071e-011 -10.844 -10.970 -0.127
MnOH+ 2.789e-012 2.084e-012 -11.555 -11.681 -0.127
Mn(NO3)2 1.375e-020 1.607e-020 -19.862 -19.794 0.067
Mn(3) 5.993e-026
Mn+3 5.993e-026 4.349e-027 -25.222 -26.362 -1.139
N(-3) 1.724e-006
NH4+ 1.609e-006 9.049e-007 -5.794 -6.043 -0.250
NH3 7.326e-008 8.558e-008 -7.135 -7.068 0.067
NH4SO4- 4.157e-008 3.106e-008 -7.381 -7.508 -0.127
N(5) 4.847e-006
NO3- 4.847e-006 2.846e-006 -5.314 -5.546 -0.231
Mn(NO3)2 1.375e-020 1.607e-020 -19.862 -19.794 0.067
Na 4.854e-001
Na+ 4.791e-001 3.387e-001 -0.320 -0.470 -0.151
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
NaHCO3 1.667e-004 1.948e-004 -3.778 -3.710 0.067
NaCO3- 6.718e-005 5.020e-005 -4.173 -4.299 -0.127
NaOH 3.117e-007 3.641e-007 -6.506 -6.439 0.067
O(0) 4.377e-004
O2 2.189e-004 2.556e-004 -3.660 -3.592 0.067
S(6) 2.926e-002
SO4-2 1.463e-002 2.664e-003 -1.835 -2.574 -0.740
MgSO4 7.330e-003 8.562e-003 -2.135 -2.067 0.067
NaSO4- 6.053e-003 4.523e-003 -2.218 -2.345 -0.127
CaSO4 1.083e-003 1.266e-003 -2.965 -2.898 0.067
KSO4- 1.627e-004 1.216e-004 -3.789 -3.915 -0.127
NH4SO4- 4.157e-008 3.106e-008 -7.381 -7.508 -0.127
HSO4- 2.089e-009 1.561e-009 -8.680 -8.807 -0.127
MnSO4 2.021e-010 2.360e-010 -9.695 -9.627 0.067
CaHSO4+ 5.979e-011 4.467e-011 -10.223 -10.350 -0.127
FeSO4+ 1.093e-018 8.167e-019 -17.961 -18.088 -0.127
Fe(SO4)2- 6.372e-020 4.761e-020 -19.196 -19.322 -0.127
FeSO4 4.660e-020 5.444e-020 -19.332 -19.264 0.067
FeHSO4+2 4.228e-026 1.318e-026 -25.374 -25.880 -0.506
FeHSO4+ 2.886e-027 2.156e-027 -26.540 -26.666 -0.127
Si 7.382e-005
H4SiO4 7.110e-005 8.306e-005 -4.148 -4.081 0.067
H3SiO4- 2.720e-006 2.032e-006 -5.565 -5.692 -0.127
H2SiO4-2 7.362e-011 2.294e-011 -10.133 -10.639 -0.506
U(4) 1.034e-021
U(OH)5- 1.034e-021 7.725e-022 -20.985 -21.112 -0.127
U(OH)4 1.652e-025 1.930e-025 -24.782 -24.715 0.067
U+4 0.000e+000 0.000e+000 -46.997 -49.022 -2.025
U(5) 1.622e-018
UO2+ 1.622e-018 1.212e-018 -17.790 -17.916 -0.127
U(6) 1.437e-008
UO2(CO3)3-4 1.255e-008 1.184e-010 -7.901 -9.927 -2.025
UO2(CO3)2-2 1.814e-009 5.653e-010 -8.741 -9.248 -0.506
UO2CO3 7.429e-012 8.678e-012 -11.129 -11.062 0.067
UO2OH+ 3.385e-014 2.530e-014 -13.470 -13.597 -0.127
UO2+2 3.019e-016 9.409e-017 -15.520 -16.026 -0.506
(UO2)2(OH)2+2 1.780e-021 5.547e-022 -20.750 -21.256 -0.506
(UO2)3(OH)5+ 2.908e-023 2.173e-023 -22.536 -22.663 -0.127
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.84 -5.20 -4.36 CaSO4
Aragonite 0.61 -7.72 -8.34 CaCO3
Calcite 0.76 -7.72 -8.48 CaCO3
Chalcedony -0.51 -4.06 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.38 -4.85 -1.47 CO2
Dolomite 2.41 -14.68 -17.09 CaMg(CO3)2
Fe(OH)3(a) 0.19 5.08 4.89 Fe(OH)3
Goethite 6.09 5.09 -1.00 FeOOH
Gypsum -0.63 -5.21 -4.58 CaSO4:2H2O
H2(g) -41.25 -44.40 -3.15 H2
H2O(g) -1.52 -0.01 1.51 H2O
Halite -2.50 -0.92 1.58 NaCl
Hausmannite 1.60 62.63 61.03 Mn3O4
Hematite 14.20 10.19 -4.01 Fe2O3
Jarosite-K -7.52 -16.73 -9.21 KFe3(SO4)2(OH)6
Manganite 2.41 27.75 25.34 MnOOH
Melanterite -19.36 -21.57 -2.21 FeSO4:7H2O
NH3(g) -8.84 -7.07 1.77 NH3
O2(g) -0.70 -3.59 -2.89 O2
Pyrochroite -8.08 7.12 15.20 Mn(OH)2
Pyrolusite 6.99 48.37 41.38 MnO2
Quartz -0.08 -4.06 -3.98 SiO2
Rhodochrosite -3.27 -14.40 -11.13 MnCO3
Sepiolite 1.16 16.92 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.74 16.92 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.15 -24.04 -10.89 FeCO3
SiO2(a) -1.35 -4.06 -2.71 SiO2
Talc 6.04 27.44 21.40 Mg3Si4O10(OH)2
Uraninite -12.67 -16.16 -3.49 UO2
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End of simulation.
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Reading input data for simulation 2.
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End of run.
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