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iphreeqc/ex1.out
David L Parkhurst 9f3afe9851 Checking in examples. All examples run, 
however, mytest mu, sys_gas, and DanPhuong need to be fixed.

DanPhuong runs on Windows? 

sys_gas is problem with ah2o=0/1.

not sure about mu.


git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7074 1feff8c3-07ed-0310-ac33-dd36852eb9cd
2012-11-09 23:41:10 +00:00

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Input file: ../examples/ex1
Output file: ex1.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
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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-03 2.406e-03
Ca 1.066e-02 1.066e-02
Cl 5.657e-01 5.657e-01
Fe 3.711e-08 3.711e-08
K 1.058e-02 1.058e-02
Mg 5.507e-02 5.507e-02
Mn 3.773e-09 3.773e-09
N(-3) 1.724e-06 1.724e-06
N(5) 4.847e-06 4.847e-06
Na 4.854e-01 4.854e-01
O(0) 4.376e-04 4.376e-04 Equilibrium with O2(g)
S(6) 2.926e-02 2.926e-02
Si 7.382e-05 7.382e-05
U 1.437e-08 1.437e-08
----------------------------Description of solution----------------------------
pH = 8.220
pe = 8.451
Specific Conductance (uS/cm, 25 oC) = 52753
Density (g/cm3) = 1.02324
Volume (L) = 1.01475
Activity of water = 0.981
Ionic strength = 6.747e-01
Mass of water (kg) = 1.000e+00
Total carbon (mol/kg) = 2.187e-03
Total CO2 (mol/kg) = 2.187e-03
Temperature (deg C) = 25.00
Electrical balance (eq) = 7.936e-04
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.07
Iterations = 7
Total H = 1.110147e+02
Total O = 5.563056e+01
---------------------------------Redox couples---------------------------------
Redox couple pe Eh (volts)
N(-3)/N(5) 4.6752 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- 2.679e-06 1.631e-06 -5.572 -5.788 -0.215 -2.25
H+ 7.984e-09 6.026e-09 -8.098 -8.220 -0.122 0.00
H2O 5.551e+01 9.806e-01 1.744 -0.009 0.000 18.07
C(4) 2.187e-03
HCO3- 1.405e-03 9.485e-04 -2.852 -3.023 -0.171 26.82
NaHCO3 2.745e-04 3.207e-04 -3.561 -3.494 0.067 29.13
MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22
MgCO3 8.274e-05 9.665e-05 -4.082 -4.015 0.067 -17.09
NaCO3- 6.882e-05 4.647e-05 -4.162 -4.333 -0.171 1.31
CaHCO3+ 4.213e-05 2.915e-05 -4.375 -4.535 -0.160 10.42
CO3-2 3.550e-05 7.382e-06 -4.450 -5.132 -0.682 -0.70
CaCO3 2.558e-05 2.987e-05 -4.592 -4.525 0.067 -14.60
CO2 1.122e-05 1.310e-05 -4.950 -4.883 0.067 30.26
UO2(CO3)3-4 1.243e-08 1.165e-10 -7.905 -9.934 -2.028 (0)
UO2(CO3)2-2 1.928e-09 5.998e-10 -8.715 -9.222 -0.507 (0)
MnCO3 2.433e-10 2.842e-10 -9.614 -9.546 0.067 (0)
MnHCO3+ 6.177e-11 4.097e-11 -10.209 -10.388 -0.178 (0)
UO2CO3 8.498e-12 9.927e-12 -11.071 -11.003 0.067 (0)
FeCO3 1.699e-20 1.985e-20 -19.770 -19.702 0.067 (0)
FeHCO3+ 1.424e-20 1.063e-20 -19.847 -19.973 -0.127 (0)
Ca 1.066e-02
Ca+2 9.635e-03 2.409e-03 -2.016 -2.618 -0.602 -16.37
CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50
CaHCO3+ 4.213e-05 2.915e-05 -4.375 -4.535 -0.160 10.42
CaCO3 2.558e-05 2.987e-05 -4.592 -4.525 0.067 -14.60
CaOH+ 9.403e-08 6.506e-08 -7.027 -7.187 -0.160 (0)
CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0)
Cl 5.657e-01
Cl- 5.657e-01 3.526e-01 -0.247 -0.453 -0.205 18.78
MnCl+ 1.050e-09 6.961e-10 -8.979 -9.157 -0.178 7.01
MnCl2 9.172e-11 1.071e-10 -10.038 -9.970 0.067 (0)
MnCl3- 1.569e-11 1.040e-11 -10.804 -10.983 -0.178 (0)
FeCl+2 1.501e-18 2.904e-19 -17.824 -18.537 -0.713 (0)
FeCl2+ 6.896e-19 4.574e-19 -18.161 -18.340 -0.178 (0)
FeCl+ 7.305e-20 5.456e-20 -19.136 -19.263 -0.127 (0)
FeCl3 1.381e-20 1.613e-20 -19.860 -19.792 0.067 (0)
Fe(2) 6.467e-19
Fe+2 4.892e-19 1.121e-19 -18.311 -18.950 -0.640 -19.18
FeCl+ 7.305e-20 5.456e-20 -19.136 -19.263 -0.127 (0)
FeSO4 4.459e-20 5.209e-20 -19.351 -19.283 0.067 (0)
FeCO3 1.699e-20 1.985e-20 -19.770 -19.702 0.067 (0)
FeHCO3+ 1.424e-20 1.063e-20 -19.847 -19.973 -0.127 (0)
FeOH+ 8.698e-21 5.768e-21 -20.061 -20.239 -0.178 (0)
Fe(OH)2 6.840e-24 7.990e-24 -23.165 -23.097 0.067 (0)
Fe(OH)3- 7.284e-26 4.831e-26 -25.138 -25.316 -0.178 (0)
FeHSO4+ 2.762e-27 2.063e-27 -26.559 -26.685 -0.127 (0)
Fe(3) 3.711e-08
Fe(OH)3 2.771e-08 3.237e-08 -7.557 -7.490 0.067 (0)
Fe(OH)4- 7.114e-09 4.804e-09 -8.148 -8.318 -0.171 (0)
Fe(OH)2+ 2.287e-09 1.544e-09 -8.641 -8.811 -0.171 (0)
FeOH+2 1.481e-13 2.866e-14 -12.829 -13.543 -0.713 (0)
FeCl+2 1.501e-18 2.904e-19 -17.824 -18.537 -0.713 (0)
FeSO4+ 1.178e-18 7.814e-19 -17.929 -18.107 -0.178 (0)
FeCl2+ 6.896e-19 4.574e-19 -18.161 -18.340 -0.178 (0)
Fe+3 3.432e-19 2.727e-20 -18.464 -19.564 -1.100 (0)
Fe(SO4)2- 5.982e-20 4.467e-20 -19.223 -19.350 -0.127 (0)
FeCl3 1.381e-20 1.613e-20 -19.860 -19.792 0.067 (0)
Fe2(OH)2+4 2.359e-24 2.210e-26 -23.627 -25.656 -2.028 (0)
FeHSO4+2 4.053e-26 1.261e-26 -25.392 -25.899 -0.507 (0)
Fe3(OH)4+5 1.053e-29 7.130e-33 -28.978 -32.147 -3.169 (0)
H(0) 0.000e+00
H2 0.000e+00 0.000e+00 -44.470 -44.402 0.067 28.61
K 1.058e-02
K+ 1.040e-02 6.483e-03 -1.983 -2.188 -0.205 9.75
KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0)
Mg 5.507e-02
Mg+2 4.753e-02 1.372e-02 -1.323 -1.863 -0.540 -20.41
MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84
MgHCO3+ 2.422e-04 1.523e-04 -3.616 -3.817 -0.201 6.22
MgCO3 8.274e-05 9.665e-05 -4.082 -4.015 0.067 -17.09
MgOH+ 1.151e-05 8.106e-06 -4.939 -5.091 -0.152 (0)
Mn(2) 3.773e-09
Mn+2 2.115e-09 4.846e-10 -8.675 -9.315 -0.640 -14.08
MnCl+ 1.050e-09 6.961e-10 -8.979 -9.157 -0.178 7.01
MnCO3 2.433e-10 2.842e-10 -9.614 -9.546 0.067 (0)
MnSO4 1.928e-10 2.252e-10 -9.715 -9.647 0.067 4.99
MnCl2 9.172e-11 1.071e-10 -10.038 -9.970 0.067 (0)
MnHCO3+ 6.177e-11 4.097e-11 -10.209 -10.388 -0.178 (0)
MnCl3- 1.569e-11 1.040e-11 -10.804 -10.983 -0.178 (0)
MnOH+ 3.057e-12 2.027e-12 -11.515 -11.693 -0.178 (0)
Mn(OH)3- 4.991e-20 3.310e-20 -19.302 -19.480 -0.178 (0)
Mn(NO3)2 1.336e-20 1.561e-20 -19.874 -19.807 0.067 (0)
Mn(3) 5.323e-26
Mn+3 5.323e-26 4.231e-27 -25.274 -26.374 -1.100 (0)
N(-3) 1.724e-06
NH4+ 1.605e-06 9.020e-07 -5.795 -6.045 -0.250 18.47
NH3 7.304e-08 8.531e-08 -7.136 -7.069 0.067 24.31
NH4SO4- 4.578e-08 3.037e-08 -7.339 -7.518 -0.178 (0)
N(5) 4.847e-06
NO3- 4.847e-06 2.844e-06 -5.314 -5.546 -0.232 30.21
Mn(NO3)2 1.336e-20 1.561e-20 -19.874 -19.807 0.067 (0)
Na 4.854e-01
Na+ 4.785e-01 3.381e-01 -0.320 -0.471 -0.151 -0.54
NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16
NaHCO3 2.745e-04 3.207e-04 -3.561 -3.494 0.067 29.13
NaCO3- 6.882e-05 4.647e-05 -4.162 -4.333 -0.171 1.31
O(0) 4.376e-04
O2 2.188e-04 2.556e-04 -3.660 -3.592 0.067 30.40
S(6) 2.926e-02
SO4-2 1.437e-02 2.613e-03 -1.842 -2.583 -0.740 13.67
MgSO4 7.195e-03 8.404e-03 -2.143 -2.075 0.067 5.84
NaSO4- 6.557e-03 4.428e-03 -2.183 -2.354 -0.171 31.16
CaSO4 9.583e-04 1.119e-03 -3.018 -2.951 0.067 7.50
KSO4- 1.763e-04 1.190e-04 -3.754 -3.924 -0.171 (0)
NH4SO4- 4.578e-08 3.037e-08 -7.339 -7.518 -0.178 (0)
HSO4- 2.367e-09 1.531e-09 -8.626 -8.815 -0.189 35.91
MnSO4 1.928e-10 2.252e-10 -9.715 -9.647 0.067 4.99
CaHSO4+ 5.936e-11 4.434e-11 -10.226 -10.353 -0.127 (0)
FeSO4+ 1.178e-18 7.814e-19 -17.929 -18.107 -0.178 (0)
Fe(SO4)2- 5.982e-20 4.467e-20 -19.223 -19.350 -0.127 (0)
FeSO4 4.459e-20 5.209e-20 -19.351 -19.283 0.067 (0)
FeHSO4+2 4.053e-26 1.261e-26 -25.392 -25.899 -0.507 (0)
FeHSO4+ 2.762e-27 2.063e-27 -26.559 -26.685 -0.127 (0)
Si 7.382e-05
H4SiO4 7.061e-05 8.248e-05 -4.151 -4.084 0.067 52.08
H3SiO4- 3.210e-06 2.018e-06 -5.494 -5.695 -0.201 28.72
H2SiO4-2 1.096e-10 2.279e-11 -9.960 -10.642 -0.682 (0)
U(4) 1.275e-21
U(OH)5- 1.275e-21 9.521e-22 -20.895 -21.021 -0.127 (0)
U(OH)4 2.036e-25 2.378e-25 -24.691 -24.624 0.067 (0)
U+4 0.000e+00 0.000e+00 -46.903 -48.932 -2.028 (0)
U(5) 2.001e-18
UO2+ 2.001e-18 1.494e-18 -17.699 -17.826 -0.127 (0)
U(6) 1.437e-08
UO2(CO3)3-4 1.243e-08 1.165e-10 -7.905 -9.934 -2.028 (0)
UO2(CO3)2-2 1.928e-09 5.998e-10 -8.715 -9.222 -0.507 (0)
UO2CO3 8.498e-12 9.927e-12 -11.071 -11.003 0.067 (0)
UO2OH+ 4.177e-14 3.120e-14 -13.379 -13.506 -0.127 (0)
UO2+2 3.730e-16 1.160e-16 -15.428 -15.935 -0.507 (0)
(UO2)2(OH)2+2 2.712e-21 8.437e-22 -20.567 -21.074 -0.507 (0)
(UO2)3(OH)5+ 5.457e-23 4.076e-23 -22.263 -22.390 -0.127 (0)
------------------------------Saturation indices-------------------------------
Phase SI log IAP log K(298 K, 1 atm)
Anhydrite -0.96 -5.20 -4.24 CaSO4
Aragonite 0.59 -7.75 -8.34 CaCO3
Calcite 0.73 -7.75 -8.48 CaCO3
Chalcedony -0.52 -4.07 -3.55 SiO2
Chrysotile 3.36 35.56 32.20 Mg3Si2O5(OH)4
CO2(g) -3.42 -4.88 -1.46 CO2
Dolomite 2.35 -14.74 -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 -2.51 -0.92 1.58 NaCl
Hausmannite 1.56 62.59 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 2.39 27.73 25.34 MnOOH
Melanterite -19.38 -21.59 -2.21 FeSO4:7H2O
NH3(g) -8.87 -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 -3.32 -14.45 -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 -13.19 -24.08 -10.89 FeCO3
SiO2(a) -1.35 -4.07 -2.71 SiO2
Talc 6.03 27.43 21.40 Mg3Si4O10(OH)2
Uraninite -12.58 -16.07 -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 0.02 Seconds.
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