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iphreeqc/phreeqc3-examples/examples_pc/ex1.out
Scott Charlton d5345a7aee Add 'phreeqc3-examples/' from commit 'e977363da4c1ae1708ebddca38d5312b6813a337' 
git-subtree-dir: phreeqc3-examples
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git-subtree-split: e977363da4c1ae1708ebddca38d5312b6813a337
2018-07-31 16:55:50 -06:00

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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.
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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) = 53257
Density (g/cm3) = 1.02327
Volume (L) = 1.01473
Activity of water = 0.981
Ionic strength = 6.745e-001
Mass of water (kg) = 1.000e+000
Total carbon (mol/kg) = 2.257e-003
Total CO2 (mol/kg) = 2.257e-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 = 1.110149e+002
Total O = 5.563077e+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 mole V
Species Molality Activity Molality Activity Gamma cm3/mol
OH- 2.705e-006 1.647e-006 -5.568 -5.783 -0.215 -2.63
H+ 7.983e-009 6.026e-009 -8.098 -8.220 -0.122 0.00
H2O 5.551e+001 9.806e-001 1.744 -0.009 0.000 18.07
C(4) 2.257e-003
HCO3- 1.238e-003 8.359e-004 -2.907 -3.078 -0.170 27.87
NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41
MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09
CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
CO3-2 3.128e-005 6.506e-006 -4.505 -5.187 -0.682 -0.34
CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77
CO2 9.887e-006 1.155e-005 -5.005 -4.937 0.067 30.26
UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0)
UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0)
MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0)
MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0)
UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0)
FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0)
FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0)
Ca 1.066e-002
Ca+2 9.645e-003 2.412e-003 -2.016 -2.618 -0.602 -16.70
CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
CaHCO3+ 3.717e-005 2.572e-005 -4.430 -4.590 -0.160 9.96
CaCO3 2.256e-005 2.636e-005 -4.647 -4.579 0.067 -14.60
CaOH+ 8.721e-008 6.513e-008 -7.059 -7.186 -0.127 (0)
CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
Cl 5.657e-001
Cl- 5.657e-001 3.568e-001 -0.247 -0.448 -0.200 18.79
MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01
MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0)
MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0)
FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0)
FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0)
FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0)
FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0)
Fe(2) 6.437e-019
Fe+2 4.891e-019 1.121e-019 -18.311 -18.950 -0.640 -20.66
FeCl+ 7.393e-020 5.521e-020 -19.131 -19.258 -0.127 (0)
FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0)
FeCO3 1.498e-020 1.749e-020 -19.825 -19.757 0.067 (0)
FeHCO3+ 1.255e-020 9.369e-021 -19.902 -20.028 -0.127 (0)
FeOH+ 8.697e-021 5.768e-021 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-024 7.989e-024 -23.165 -23.097 0.067 (0)
Fe(OH)3- 7.283e-026 4.830e-026 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0)
Fe(3) 3.711e-008
Fe(OH)3 2.771e-008 3.237e-008 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.114e-009 4.804e-009 -8.148 -8.318 -0.170 (0)
Fe(OH)2+ 2.286e-009 1.544e-009 -8.641 -8.811 -0.170 (0)
FeOH+2 1.481e-013 2.865e-014 -12.830 -13.543 -0.713 (0)
FeCl+2 1.519e-018 2.939e-019 -17.819 -18.532 -0.713 (0)
FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0)
FeCl2+ 7.062e-019 4.684e-019 -18.151 -18.329 -0.178 (0)
Fe+3 3.431e-019 2.727e-020 -18.465 -19.564 -1.100 (0)
Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0)
FeCl3 1.431e-020 1.671e-020 -19.844 -19.777 0.067 (0)
Fe2(OH)2+4 2.360e-024 2.210e-026 -23.627 -25.656 -2.029 (0)
FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0)
Fe3(OH)4+5 1.054e-029 7.129e-033 -28.977 -32.147 -3.170 (0)
H(0) 0.000e+000
H2 0.000e+000 0.000e+000 -44.470 -44.402 0.067 28.61
K 1.058e-002
K+ 1.040e-002 6.483e-003 -1.983 -2.188 -0.205 9.66
KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
Mg 5.507e-002
Mg+2 4.759e-002 1.374e-002 -1.322 -1.862 -0.540 -20.41
MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
MgHCO3+ 2.136e-004 1.343e-004 -3.670 -3.872 -0.201 5.82
MgCO3 7.301e-005 8.527e-005 -4.137 -4.069 0.067 -17.09
MgOH+ 1.152e-005 8.116e-006 -4.939 -5.091 -0.152 (0)
Mn(2) 3.773e-009
Mn+2 2.127e-009 4.875e-010 -8.672 -9.312 -0.640 -15.99
MnCl+ 1.068e-009 7.086e-010 -8.971 -9.150 -0.178 7.01
MnCO3 2.157e-010 2.519e-010 -9.666 -9.599 0.067 (0)
MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99
MnCl2 9.449e-011 1.104e-010 -10.025 -9.957 0.067 (0)
MnHCO3+ 5.475e-011 3.631e-011 -10.262 -10.440 -0.178 (0)
MnCl3- 1.635e-011 1.085e-011 -10.786 -10.965 -0.178 (0)
MnOH+ 3.074e-012 2.039e-012 -11.512 -11.691 -0.178 (0)
Mn(OH)3- 5.020e-020 3.329e-020 -19.299 -19.478 -0.178 (0)
Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0)
Mn(3) 5.354e-026
Mn+3 5.354e-026 4.255e-027 -25.271 -26.371 -1.100 (0)
N(-3) 1.724e-006
NH4+ 1.610e-006 9.049e-007 -5.793 -6.043 -0.250 18.44
NH3 7.327e-008 8.558e-008 -7.135 -7.068 0.067 24.46
NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0)
N(5) 4.847e-006
NO3- 4.847e-006 2.845e-006 -5.314 -5.546 -0.232 30.32
Mn(NO3)2 1.344e-020 1.570e-020 -19.871 -19.804 0.067 (0)
Na 4.854e-001
Na+ 4.781e-001 3.431e-001 -0.320 -0.465 -0.144 -0.58
NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
NaHCO3 6.168e-004 7.205e-004 -3.210 -3.142 0.067 19.41
NaCO3- 1.477e-005 9.972e-006 -4.831 -5.001 -0.170 1.77
NaOH 4.839e-017 5.652e-017 -16.315 -16.248 0.067 (0)
O(0) 4.377e-004
O2 2.188e-004 2.556e-004 -3.660 -3.592 0.067 30.40
S(6) 2.926e-002
SO4-2 1.432e-002 2.604e-003 -1.844 -2.584 -0.740 16.99
MgSO4 7.178e-003 8.384e-003 -2.144 -2.077 0.067 5.84
NaSO4- 6.631e-003 4.478e-003 -2.178 -2.349 -0.170 22.62
CaSO4 9.560e-004 1.117e-003 -3.020 -2.952 0.067 7.50
KSO4- 1.756e-004 1.186e-004 -3.755 -3.926 -0.170 (0)
NH4SO4- 4.064e-008 3.035e-008 -7.391 -7.518 -0.127 (0)
HSO4- 2.042e-009 1.525e-009 -8.690 -8.817 -0.127 40.96
MnSO4 1.932e-010 2.257e-010 -9.714 -9.646 0.067 4.99
CaHSO4+ 5.922e-011 4.422e-011 -10.228 -10.354 -0.127 (0)
FeSO4+ 1.174e-018 7.786e-019 -17.930 -18.109 -0.178 (0)
Fe(SO4)2- 5.939e-020 4.435e-020 -19.226 -19.353 -0.127 (0)
FeSO4 4.443e-020 5.190e-020 -19.352 -19.285 0.067 (0)
FeHSO4+2 4.039e-026 1.256e-026 -25.394 -25.901 -0.507 (0)
FeHSO4+ 2.752e-027 2.056e-027 -26.560 -26.687 -0.127 (0)
Si 7.382e-005
H4SiO4 7.061e-005 8.248e-005 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-006 2.018e-006 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.095e-010 2.278e-011 -9.960 -10.642 -0.682 (0)
U(4) 1.830e-021
U(OH)5- 1.830e-021 1.367e-021 -20.738 -20.864 -0.127 (0)
U(OH)4 2.922e-025 3.413e-025 -24.534 -24.467 0.067 (0)
U+4 0.000e+000 0.000e+000 -46.746 -48.775 -2.029 (0)
U(5) 2.871e-018
UO2+ 2.871e-018 2.144e-018 -17.542 -17.669 -0.127 (0)
U(6) 1.437e-008
UO2(CO3)3-4 1.221e-008 1.143e-010 -7.913 -9.942 -2.029 (0)
UO2(CO3)2-2 2.148e-009 6.681e-010 -8.668 -9.175 -0.507 (0)
UO2CO3 1.074e-011 1.255e-011 -10.969 -10.901 0.067 (0)
UO2OH+ 5.991e-014 4.474e-014 -13.222 -13.349 -0.127 (0)
UO2+2 5.350e-016 1.664e-016 -15.272 -15.779 -0.507 (0)
(UO2)2(OH)2+2 5.579e-021 1.736e-021 -20.253 -20.761 -0.507 (0)
(UO2)3(OH)5+ 1.610e-022 1.203e-022 -21.793 -21.920 -0.127 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.92 -5.20 -4.28 CaSO4
Aragonite 0.53 -7.80 -8.34 CaCO3
Calcite 0.68 -7.80 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.48 -4.94 -1.46 CO2
Dolomite 2.24 -14.85 -17.09 CaMg(CO3)2
Fe(OH)3(a) 0.18 5.07 4.89 Fe(OH)3
Goethite 6.08 5.08 -1.00 FeOOH
Gypsum -0.64 -5.22 -4.58 CaSO4:2H2O
H2(g) -41.30 -44.40 -3.10 H2
H2O(g) -1.51 -0.01 1.50 H2O
Halite -2.48 -0.91 1.57 NaCl
Hausmannite 1.57 62.60 61.03 Mn3O4
Hematite 14.17 10.17 -4.01 Fe2O3
Jarosite-K -7.57 -16.78 -9.21 KFe3(SO4)2(OH)6
Manganite 2.40 27.74 25.34 MnOOH
Melanterite -19.39 -21.59 -2.21 FeSO4:7H2O
NH3(g) -8.86 -7.07 1.80 NH3
O2(g) -0.70 -3.59 -2.89 O2 Pressure 0.2 atm, phi 1.000.
Pyrochroite -8.09 7.11 15.20 Mn(OH)2
Pyrolusite 6.97 48.35 41.38 MnO2:H2O
Quartz -0.09 -4.07 -3.98 SiO2
Rhodochrosite -3.37 -14.50 -11.13 MnCO3
Sepiolite 1.15 16.91 15.76 Mg2Si3O7.5OH:3H2O
Sepiolite(d) -1.75 16.91 18.66 Mg2Si3O7.5OH:3H2O
Siderite -13.25 -24.14 -10.89 FeCO3
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
Uraninite -12.42 -15.91 -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 after 0.521 Seconds.
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