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PHREEQC runs as class.
Have fixed bugs with dump_cpp. Checking in Release results for test cases. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@3884 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
a6b6c7756a
commit
eff36e06f4
22
ex10.out
22
ex10.out
@ -127,7 +127,7 @@ Initial solution 1.
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Total alkalinity (eq/kg) = 7.864e-03
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Total CO2 (mol/kg) = 7.864e-03
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 7.502e-17
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Electrical balance (eq) = 7.068e-17
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 9
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Total H = 1.110200e+02
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@ -198,7 +198,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
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----------------------------Description of solution----------------------------
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pH = 6.063 Charge balance
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pe = -0.555 Adjusted to redox equilibrium
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pe = -0.553 Adjusted to redox equilibrium
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Specific Conductance (uS/cm, 25 oC) = 1695
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Density (g/cm3) = 0.99842
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Activity of water = 0.999
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@ -207,7 +207,7 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
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Total alkalinity (eq/kg) = 2.108e-02
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Total CO2 (mol/kg) = 5.392e-02
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 1.939e-13
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Electrical balance (eq) = 1.940e-13
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 11
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Total H = 1.110200e+02
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@ -221,8 +221,8 @@ CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
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H+ 9.885e-07 8.654e-07 -6.005 -6.063 -0.058
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OH- 1.366e-08 1.155e-08 -7.865 -7.937 -0.073
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H2O 5.551e+01 9.989e-01 1.744 0.000 0.000
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C(-4) 7.050e-22
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CH4 7.050e-22 7.097e-22 -21.152 -21.149 0.003
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C(-4) 6.799e-22
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CH4 6.799e-22 6.844e-22 -21.168 -21.165 0.003
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C(4) 5.392e-02
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CO2 3.285e-02 3.307e-02 -1.483 -1.481 0.003
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HCO3- 1.979e-02 1.698e-02 -1.703 -1.770 -0.067
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@ -234,10 +234,10 @@ Ca 1.054e-02
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CaHCO3+ 1.266e-03 1.086e-03 -2.897 -2.964 -0.067
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CaCO3 7.698e-06 7.750e-06 -5.114 -5.111 0.003
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CaOH+ 1.128e-09 9.606e-10 -8.948 -9.017 -0.070
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H(0) 1.359e-14
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H2 6.795e-15 6.841e-15 -14.168 -14.165 0.003
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H(0) 1.347e-14
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H2 6.734e-15 6.779e-15 -14.172 -14.169 0.003
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -64.054 -64.051 0.003
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O2 0.000e+00 0.000e+00 -64.046 -64.043 0.003
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------------------------------Saturation indices-------------------------------
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@ -245,11 +245,11 @@ O(0) 0.000e+00
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Aragonite 0.00 -8.34 -8.34 CaCO3
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Calcite 0.14 -8.34 -8.48 CaCO3
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CH4(g) -18.29 -21.15 -2.86 CH4
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CH4(g) -18.30 -21.16 -2.86 CH4
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CO2(g) -0.01 -1.48 -1.47 CO2
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H2(g) -11.01 -14.16 -3.15 H2
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H2(g) -11.02 -14.17 -3.15 H2
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H2O(g) -1.51 0.00 1.51 H2O
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O2(g) -61.16 -64.05 -2.89 O2
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O2(g) -61.15 -64.04 -2.89 O2
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------------------
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End of simulation.
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58
ex11.out
58
ex11.out
@ -83,11 +83,11 @@ Initial solution 0. CaCl2
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Activity of water = 1.000
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Ionic strength = 1.800e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.175e-19
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Total alkalinity (eq/kg) = 1.152e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 3.880e-18
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Electrical balance (eq) = 4.100e-18
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 4
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Total H = 1.110124e+02
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@ -138,11 +138,11 @@ Initial solution 1. Initial solution for column
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = -9.821e-19
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Total alkalinity (eq/kg) = -9.547e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = -8.441e-17
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Electrical balance (eq) = -8.377e-17
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 3
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Total H = 1.110124e+02
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@ -229,7 +229,7 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.307e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 3.629e-19
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Total alkalinity (eq/kg) = 1.479e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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@ -330,11 +330,11 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = -9.825e-19
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Total alkalinity (eq/kg) = -9.547e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = -3.329e-16
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Electrical balance (eq) = -3.321e-16
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 0
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Total H = 1.110124e+02
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@ -431,7 +431,7 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 7.059e-19
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Total alkalinity (eq/kg) = -3.904e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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@ -524,7 +524,7 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 2.591e-18
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Total alkalinity (eq/kg) = 1.827e-18
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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@ -619,11 +619,11 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.800e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 9.398e-19
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Total alkalinity (eq/kg) = 6.639e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 5.662e-18
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Electrical balance (eq) = 3.131e-18
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 6
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Total H = 1.110124e+02
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@ -713,11 +713,11 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.800e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.175e-19
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Total alkalinity (eq/kg) = 1.152e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 3.880e-18
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Electrical balance (eq) = 4.100e-18
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 0
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Total H = 1.110124e+02
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@ -800,11 +800,11 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.800e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.175e-19
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Total alkalinity (eq/kg) = 1.152e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 3.880e-18
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Electrical balance (eq) = 4.100e-18
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 0
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Total H = 1.110124e+02
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@ -900,11 +900,11 @@ Initial solution 1. Initial solution for column
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = -9.821e-19
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Total alkalinity (eq/kg) = -9.547e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = -8.441e-17
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Electrical balance (eq) = -8.377e-17
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 3
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Total H = 1.110124e+02
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@ -990,11 +990,11 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = -9.821e-19
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Total alkalinity (eq/kg) = -9.547e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = -3.329e-16
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Electrical balance (eq) = -3.325e-16
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 0
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Total H = 1.110124e+02
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@ -1077,11 +1077,11 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = -9.821e-19
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Total alkalinity (eq/kg) = -9.547e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = -3.329e-16
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Electrical balance (eq) = -3.325e-16
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 0
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Total H = 1.110124e+02
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@ -1363,7 +1363,7 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = -8.326e-19
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Total alkalinity (eq/kg) = 3.964e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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@ -1652,7 +1652,7 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 2.606e-18
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Total alkalinity (eq/kg) = 1.893e-18
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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@ -1943,7 +1943,7 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.200e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 2.223e-18
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Total alkalinity (eq/kg) = 1.842e-18
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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@ -2237,7 +2237,7 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.723e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 5.609e-18
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Total alkalinity (eq/kg) = 6.859e-18
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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@ -2531,11 +2531,11 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.799e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = 1.074e-18
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Total alkalinity (eq/kg) = 1.568e-18
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 7.774e-14
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Electrical balance (eq) = 7.773e-14
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 2
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Total H = 1.110124e+02
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@ -2825,11 +2825,11 @@ X 1.100e-03 mol
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Activity of water = 1.000
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Ionic strength = 1.800e-03
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Mass of water (kg) = 1.000e+00
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Total alkalinity (eq/kg) = -1.292e-18
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Total alkalinity (eq/kg) = -1.235e-19
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Total carbon (mol/kg) = 0.000e+00
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Total CO2 (mol/kg) = 0.000e+00
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Temperature (deg C) = 25.000
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Electrical balance (eq) = 1.161e-15
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Electrical balance (eq) = 1.162e-15
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 2
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Total H = 1.110124e+02
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8
ex12.sel
8
ex12.sel
@ -26,10 +26,10 @@
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1.5 6.421492325960e+00 6.421492342605e+00 1.757850764419e+01 1.294968671951e+01
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2.5 1.759908541854e+00 1.759908557217e+00 2.224009143310e+01 7.342808261321e+00
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3.5 3.571924631562e-01 3.571924666813e-01 2.364280752814e+01 3.623408283684e+00
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4.5 5.490209781370e-02 5.490209803283e-02 2.394509789975e+01 1.538555967129e+00
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4.5 5.490209781370e-02 5.490209803284e-02 2.394509789975e+01 1.538555967129e+00
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5.5 6.484238380348e-03 6.484238322321e-03 2.399351576096e+01 5.556625533113e-01
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6.5 5.926340095484e-04 5.926339925241e-04 2.399940736589e+01 1.684990632469e-01
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7.5 4.190926756604e-05 4.190926525097e-05 2.399995809081e+01 4.224784404205e-02
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6.5 5.926340095484e-04 5.926339925242e-04 2.399940736589e+01 1.684990632469e-01
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7.5 4.190926756604e-05 4.190926525098e-05 2.399995809081e+01 4.224784404205e-02
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8.5 2.276345750780e-06 2.276345548544e-06 2.399999772378e+01 8.664946370896e-03
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9.5 1.396593677778e-07 1.396593266669e-07 2.399999986047e+01 2.055609847093e-03
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10.5 1.138869021831e-06 1.138868368162e-06 2.399999886126e+01 4.374443607427e-03
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@ -38,7 +38,7 @@
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13.5 3.221164570742e-03 3.221163321493e-03 2.399677883642e+01 2.567109777341e-01
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14.5 2.715473190226e-02 2.715472330369e-02 2.397284527578e+01 6.850286499844e-01
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15.5 1.753541123879e-01 1.753540697298e-01 2.382464592813e+01 1.533872870596e+00
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16.5 8.525032220200e-01 8.525030769815e-01 2.314749691920e+01 2.902126148041e+00
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16.5 8.525032220200e-01 8.525030769816e-01 2.314749691920e+01 2.902126148041e+00
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17.5 3.032149931402e+00 3.032149625514e+00 2.096785036949e+01 4.663139220104e+00
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18.5 7.550952821146e+00 7.550952502688e+00 1.644904749357e+01 6.385483516941e+00
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19.5 1.235834674495e+01 1.235834658501e+01 1.164165341481e+01 7.468268986482e+00
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18
ex12a.sel
18
ex12a.sel
@ -19,7 +19,7 @@
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17.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
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18.5 0.000000000000e+00 0.000000000000e+00 2.400000000010e+01 0.000000000000e+00
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19.5 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
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0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721800e-06 5.063555346725e-04
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0.5 1.686181418415e+01 1.686181419284e+01 7.138185798942e+00 2.011377529332e+01 4.381717721796e-06 5.063555346725e-04
|
||||
1.5 6.421492325960e+00 6.421492401968e+00 1.757850758483e+01 1.294968671951e+01 1.730376465523e-05 5.107739267527e-04
|
||||
2.5 1.759908541854e+00 1.759908596888e+00 2.224009139343e+01 7.342808261321e+00 3.561257289983e-05 9.048612448175e-05
|
||||
3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523712e-05 -3.731213350981e-05
|
||||
@ -28,7 +28,7 @@
|
||||
6.5 5.926340095484e-04 5.926340766454e-04 2.399940736579e+01 1.684990632469e-01 2.262672987200e-05 -4.892608394201e-07
|
||||
7.5 4.190926756604e-05 4.190927316647e-05 2.399995809079e+01 4.224784404205e-02 1.054699173423e-05 -3.917411153371e-08
|
||||
8.5 2.276345750780e-06 2.276346101869e-06 2.399999772377e+01 8.664946370896e-03 3.823149392506e-06 -2.231772077920e-09
|
||||
9.5 1.396593677778e-07 1.396593921609e-07 2.399999986047e+01 2.055609847093e-03
|
||||
9.5 1.396593677778e-07 1.396593921610e-07 2.399999986047e+01 2.055609847093e-03
|
||||
10.5 1.138869021831e-06 1.138869196843e-06 2.399999886125e+01 4.374443607427e-03
|
||||
11.5 2.090811414205e-05 2.090811693116e-05 2.399997909198e+01 2.044715368548e-02
|
||||
12.5 2.951795282278e-04 2.951795617165e-04 2.399970482045e+01 7.995922685941e-02
|
||||
@ -106,19 +106,19 @@
|
||||
19.5 0.000000000000e+00 0.000000000000e+00 2.400000000000e+01 0.000000000000e+00
|
||||
19.8333 2.400000000000e+01 2.400000000000e+01 0.000000000000e+00 2.400000000000e+01
|
||||
0.166667 2.173421305916e+01 2.173421306343e+01 2.265786933713e+00 2.269804666237e+01
|
||||
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873126344e-08 3.939740866213e-05
|
||||
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873125650e-08 3.939740866214e-05
|
||||
0.833333 1.328083118787e+01 1.328083122259e+01 1.071916876673e+01 1.760855984610e+01
|
||||
1.16667 9.764783869793e+00 9.764783923632e+00 1.423521606399e+01 1.521226338251e+01
|
||||
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365518e-06 5.528630608454e-05
|
||||
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365532e-06 5.528630608452e-05
|
||||
1.83333 4.633445178532e+00 4.633445251920e+00 1.936655473578e+01 1.089878644688e+01
|
||||
2.16667 2.983957613764e+00 2.983957682798e+00 2.101604230602e+01 9.031332911170e+00
|
||||
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359605e-06 1.472462813058e-05
|
||||
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359636e-06 1.472462813058e-05
|
||||
2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00
|
||||
3.16667 6.047271172834e-01 6.047271481609e-01 2.339527284513e+01 4.701369002512e+00
|
||||
3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543659e-06 -3.888438053036e-06
|
||||
3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543670e-06 -3.888438053036e-06
|
||||
3.83333 1.655091653734e-01 1.655091774635e-01 2.383449081836e+01 2.816693047507e+00
|
||||
4.16667 8.080184009388e-02 8.080184694438e-02 2.391919814987e+01 2.128765884991e+00
|
||||
4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890133e-06 -2.576981223895e-06
|
||||
4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890135e-06 -2.576981223895e-06
|
||||
4.83333 1.679748179371e-02 1.679748363383e-02 2.398320251464e+01 1.157961028529e+00
|
||||
5.16667 7.158658672534e-03 7.158659549845e-03 2.399284133922e+01 8.331081560778e-01
|
||||
5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120803e-06 -5.025353109460e-07
|
||||
@ -130,7 +130,7 @@
|
||||
7.5 5.436060808742e-06 5.436062028076e-06 2.399999456390e+01 5.150981286307e-02 1.285022913219e-06 -2.700900395319e-09
|
||||
7.83333 1.649087567417e-06 1.649087963539e-06 2.399999835090e+01 3.227276557118e-02
|
||||
8.16667 4.806328011003e-07 4.806329243356e-07 2.399999951938e+01 1.987075437176e-02
|
||||
8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984977e-07 -9.008061084843e-11
|
||||
8.5 1.346545980534e-07 1.346546347972e-07 2.399999986537e+01 1.203507596490e-02 4.530197984976e-07 -9.008061084843e-11
|
||||
8.83333 3.628418612942e-08 3.628419663777e-08 2.399999996375e+01 7.194421703709e-03
|
||||
9.16667 9.420115605087e-09 9.420118494078e-09 2.399999999061e+01 4.290208467916e-03
|
||||
9.5 2.409789753518e-09 2.409790536013e-09 2.399999999763e+01 2.633460429579e-03
|
||||
@ -140,7 +140,7 @@
|
||||
10.8333 1.697307773631e-08 1.697308267054e-08 2.399999998306e+01 2.583364148394e-03
|
||||
11.1667 6.262520065472e-08 6.262521780821e-08 2.399999993741e+01 4.033590225456e-03
|
||||
11.5 2.221760110271e-07 2.221760682135e-07 2.399999977785e+01 6.422343300949e-03
|
||||
11.8333 7.572168365738e-07 7.572170191790e-07 2.399999924281e+01 1.016200278611e-02
|
||||
11.8333 7.572168365738e-07 7.572170191791e-07 2.399999924281e+01 1.016200278611e-02
|
||||
12.1667 2.477714073998e-06 2.477714631993e-06 2.399999752230e+01 1.584124624556e-02
|
||||
12.5 7.778925375184e-06 7.778927005408e-06 2.399999222108e+01 2.426212581439e-02
|
||||
12.8333 2.341776426203e-05 2.341776881131e-05 2.399997658222e+01 3.647820852624e-02
|
||||
|
||||
12
ex14.out
12
ex14.out
@ -84,9 +84,9 @@ Initial solution 1. Brine
|
||||
Total alkalinity (eq/kg) = 3.333e-03
|
||||
Total CO2 (mol/kg) = 3.960e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -4.831e-14
|
||||
Electrical balance (eq) = 2.997e-12
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 11
|
||||
Iterations = 10
|
||||
Total H = 1.110158e+02
|
||||
Total O = 5.553646e+01
|
||||
|
||||
@ -267,7 +267,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04
|
||||
Total alkalinity (eq/kg) = 2.441e-03
|
||||
Total CO2 (mol/kg) = 3.514e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.724e-14
|
||||
Electrical balance (eq) = 3.006e-12
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 4
|
||||
Total H = 1.110158e+02
|
||||
@ -507,7 +507,7 @@ Initial solution 0. 20 x precipitation
|
||||
Total alkalinity (eq/kg) = -2.630e-05
|
||||
Total CO2 (mol/kg) = 1.096e-05
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 8.174e-16
|
||||
Electrical balance (eq) = 8.170e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 9
|
||||
Total H = 1.110125e+02
|
||||
@ -646,7 +646,7 @@ Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03
|
||||
Total alkalinity (eq/kg) = 6.057e-03
|
||||
Total CO2 (mol/kg) = 7.120e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 2.210e-15
|
||||
Electrical balance (eq) = 2.213e-15
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 9
|
||||
Total H = 1.110125e+02
|
||||
@ -866,7 +866,7 @@ X 1.000e+00 mol
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -8.721e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.44
|
||||
Iterations = 12
|
||||
Iterations = 13
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.552983e+01
|
||||
|
||||
|
||||
8
ex17.out
8
ex17.out
@ -297,11 +297,11 @@ Solution 1: Black Sea water
|
||||
Solution 2: Composition during halite precipitation
|
||||
|
||||
Input Delta Input+Delta
|
||||
pH 5.000e+00 + 3.478e-03 = 5.003e+00
|
||||
pH 5.000e+00 + 0.000e+00 = 5.000e+00
|
||||
Alkalinity -9.195e-06 + 0.000e+00 = -9.195e-06
|
||||
Br 3.785e-02 + 9.440e-04 = 3.880e-02
|
||||
C(-4) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
C(4) 7.019e-06 + -1.755e-07 = 6.844e-06
|
||||
C(4) 7.019e-06 + 0.000e+00 = 7.019e-06
|
||||
Ca 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
Cl 6.004e+00 + 1.501e-01 = 6.154e+00
|
||||
H(0) 0.000e+00 + 0.000e+00 = 0.000e+00
|
||||
@ -325,8 +325,8 @@ Phase mole transfers: Minimum Maximum
|
||||
|
||||
Redox mole transfers:
|
||||
|
||||
Sum of residuals (epsilons in documentation): 1.937e+02
|
||||
Sum of delta/uncertainty limit: 8.874e+00
|
||||
Sum of residuals (epsilons in documentation): 1.947e+02
|
||||
Sum of delta/uncertainty limit: 7.804e+00
|
||||
Maximum fractional error in element concentration: 2.500e-02
|
||||
|
||||
Model contains minimum number of phases.
|
||||
|
||||
100
ex2.sel
100
ex2.sel
@ -1,53 +1,53 @@
|
||||
sim state soln dist_x time step pH pe temp si_anhydrite si_gypsum
|
||||
1 i_soln 1 -99 -99 -99 7 4 25.000 -999.9990 -999.9990
|
||||
1 react 1 -99 0 1 7.06676 10.6853 25.000 -0.2197 0.0000
|
||||
1 react 1 -99 0 2 7.05329 10.6167 26.000 -0.2157 0.0000
|
||||
1 react 1 -99 0 3 7.03993 10.5481 27.000 -0.2115 0.0000
|
||||
1 react 1 -99 0 4 7.02667 10.4788 28.000 -0.2071 0.0000
|
||||
1 react 1 -99 0 5 7.01353 10.4112 29.000 -0.2025 0.0000
|
||||
1 react 1 -99 0 6 7.00051 10.3438 30.000 -0.1977 0.0000
|
||||
1 react 1 -99 0 7 6.9876 10.2773 31.000 -0.1928 0.0000
|
||||
1 react 1 -99 0 8 6.97482 10.2142 32.000 -0.1877 0.0000
|
||||
1 react 1 -99 0 9 6.96217 10.1447 33.000 -0.1824 0.0000
|
||||
1 react 1 -99 0 10 6.94965 10.0791 34.000 -0.1769 0.0000
|
||||
1 react 1 -99 0 11 6.93726 10.0131 35.000 -0.1713 0.0000
|
||||
1 react 1 -99 0 12 6.925 9.94572 36.000 -0.1655 0.0000
|
||||
1 react 1 -99 0 13 6.91288 9.8829 37.000 -0.1595 0.0000
|
||||
1 react 1 -99 0 14 6.90089 9.73193 38.000 -0.1533 0.0000
|
||||
1 react 1 -99 0 15 6.88905 9.76918 39.000 -0.1470 0.0000
|
||||
1 react 1 -99 0 16 6.87734 9.69699 40.000 -0.1406 0.0000
|
||||
1 react 1 -99 0 17 6.86578 9.62849 41.000 -0.1340 0.0000
|
||||
1 react 1 -99 0 18 6.85435 9.56595 42.000 -0.1272 0.0000
|
||||
1 react 1 -99 0 19 6.84307 9.50253 43.000 -0.1203 0.0000
|
||||
1 react 1 -99 0 20 6.83193 9.44148 44.000 -0.1132 0.0000
|
||||
1 react 1 -99 0 21 6.82093 9.37922 45.000 -0.1060 0.0000
|
||||
1 react 1 -99 0 22 6.81008 9.31719 46.000 -0.0986 0.0000
|
||||
1 react 1 -99 0 23 6.79936 9.25499 47.000 -0.0911 0.0000
|
||||
1 react 1 -99 0 24 6.78879 9.24047 48.000 -0.0835 0.0000
|
||||
1 react 1 -99 0 25 6.77836 9.1358 49.000 -0.0757 0.0000
|
||||
1 react 1 -99 0 26 6.76807 9.07142 50.000 -0.0678 0.0000
|
||||
1 react 1 -99 0 27 6.75793 9.01263 51.000 -0.0597 0.0000
|
||||
1 react 1 -99 0 28 6.74792 8.95183 52.000 -0.0515 0.0000
|
||||
1 react 1 -99 0 29 6.73806 8.89391 53.000 -0.0432 0.0000
|
||||
1 react 1 -99 0 30 6.72833 8.83222 54.000 -0.0347 0.0000
|
||||
1 react 1 -99 0 31 6.71874 8.77285 55.000 -0.0261 0.0000
|
||||
1 react 1 -99 0 32 6.7093 8.71382 56.000 -0.0174 0.0000
|
||||
1 react 1 -99 0 33 6.69999 8.656 57.000 -0.0085 0.0000
|
||||
1 react 1 -99 0 34 6.69076 8.58952 58.000 0.0000 -0.0004
|
||||
1 react 1 -99 0 35 6.68054 8.5328 59.000 0.0000 -0.0095
|
||||
1 react 1 -99 0 36 6.67043 8.47709 60.000 0.0000 -0.0187
|
||||
1 react 1 -99 0 37 6.66041 8.33652 61.000 0.0000 -0.0280
|
||||
1 react 1 -99 0 38 6.65049 8.36468 62.000 0.0000 -0.0375
|
||||
1 react 1 -99 0 39 6.64066 8.30887 63.000 0.0000 -0.0471
|
||||
1 react 1 -99 0 40 6.63093 8.25406 64.000 0.0000 -0.0567
|
||||
1 react 1 -99 0 41 6.62129 8.25287 65.000 0.0000 -0.0665
|
||||
1 react 1 -99 0 42 6.61175 8.1443 66.000 0.0000 -0.0764
|
||||
1 react 1 -99 0 43 6.6023 8.09208 67.000 0.0000 -0.0864
|
||||
1 react 1 -99 0 44 6.59294 8.03821 68.000 0.0000 -0.0966
|
||||
1 react 1 -99 0 45 6.58367 7.98314 69.000 0.0000 -0.1068
|
||||
1 react 1 -99 0 46 6.57449 7.93073 70.000 0.0000 -0.1171
|
||||
1 react 1 -99 0 47 6.5654 7.87845 71.000 0.0000 -0.1276
|
||||
1 react 1 -99 0 48 6.55641 7.8244 72.000 0.0000 -0.1381
|
||||
1 react 1 -99 0 49 6.5475 7.7688 73.000 0.0000 -0.1488
|
||||
1 react 1 -99 0 50 6.53867 7.71746 74.000 0.0000 -0.1595
|
||||
1 react 1 -99 0 51 6.52994 7.66748 75.000 0.0000 -0.1704
|
||||
1 react 1 -99 0 2 7.05329 10.6161 26.000 -0.2157 0.0000
|
||||
1 react 1 -99 0 3 7.03993 10.548 27.000 -0.2115 0.0000
|
||||
1 react 1 -99 0 4 7.02667 10.4789 28.000 -0.2071 0.0000
|
||||
1 react 1 -99 0 5 7.01353 10.4119 29.000 -0.2025 0.0000
|
||||
1 react 1 -99 0 6 7.00051 10.353 30.000 -0.1977 0.0000
|
||||
1 react 1 -99 0 7 6.9876 10.2778 31.000 -0.1928 0.0000
|
||||
1 react 1 -99 0 8 6.97482 10.2098 32.000 -0.1877 0.0000
|
||||
1 react 1 -99 0 9 6.96217 10.1501 33.000 -0.1824 0.0000
|
||||
1 react 1 -99 0 10 6.94965 10.0803 34.000 -0.1769 0.0000
|
||||
1 react 1 -99 0 11 6.93726 10.013 35.000 -0.1713 0.0000
|
||||
1 react 1 -99 0 12 6.925 9.94574 36.000 -0.1655 0.0000
|
||||
1 react 1 -99 0 13 6.91288 9.88502 37.000 -0.1595 0.0000
|
||||
1 react 1 -99 0 14 6.90089 9.81698 38.000 -0.1533 0.0000
|
||||
1 react 1 -99 0 15 6.88905 9.75472 39.000 -0.1470 0.0000
|
||||
1 react 1 -99 0 16 6.87734 9.69151 40.000 -0.1406 0.0000
|
||||
1 react 1 -99 0 17 6.86578 9.62997 41.000 -0.1340 0.0000
|
||||
1 react 1 -99 0 18 6.85435 9.56564 42.000 -0.1272 0.0000
|
||||
1 react 1 -99 0 19 6.84307 9.50367 43.000 -0.1203 0.0000
|
||||
1 react 1 -99 0 20 6.83193 9.44136 44.000 -0.1132 0.0000
|
||||
1 react 1 -99 0 21 6.82093 9.37851 45.000 -0.1060 0.0000
|
||||
1 react 1 -99 0 22 6.81008 9.31621 46.000 -0.0986 0.0000
|
||||
1 react 1 -99 0 23 6.79936 9.25607 47.000 -0.0911 0.0000
|
||||
1 react 1 -99 0 24 6.78879 9.19395 48.000 -0.0835 0.0000
|
||||
1 react 1 -99 0 25 6.77836 9.133 49.000 -0.0757 0.0000
|
||||
1 react 1 -99 0 26 6.76807 9.07066 50.000 -0.0678 0.0000
|
||||
1 react 1 -99 0 27 6.75793 9.01255 51.000 -0.0597 0.0000
|
||||
1 react 1 -99 0 28 6.74792 8.95398 52.000 -0.0515 0.0000
|
||||
1 react 1 -99 0 29 6.73806 8.89129 53.000 -0.0432 0.0000
|
||||
1 react 1 -99 0 30 6.72833 8.83472 54.000 -0.0347 0.0000
|
||||
1 react 1 -99 0 31 6.71874 8.77291 55.000 -0.0261 0.0000
|
||||
1 react 1 -99 0 32 6.7093 8.71742 56.000 -0.0174 0.0000
|
||||
1 react 1 -99 0 33 6.69999 8.6558 57.000 -0.0085 0.0000
|
||||
1 react 1 -99 0 34 6.69076 8.63795 58.000 0.0000 -0.0004
|
||||
1 react 1 -99 0 35 6.68054 8.53296 59.000 0.0000 -0.0095
|
||||
1 react 1 -99 0 36 6.67043 8.47668 60.000 0.0000 -0.0187
|
||||
1 react 1 -99 0 37 6.66041 8.42201 61.000 0.0000 -0.0280
|
||||
1 react 1 -99 0 38 6.65049 8.36485 62.000 0.0000 -0.0375
|
||||
1 react 1 -99 0 39 6.64066 8.35747 63.000 0.0000 -0.0471
|
||||
1 react 1 -99 0 40 6.63093 8.25422 64.000 0.0000 -0.0567
|
||||
1 react 1 -99 0 41 6.62129 8.20835 65.000 0.0000 -0.0665
|
||||
1 react 1 -99 0 42 6.61175 8.19245 66.000 0.0000 -0.0764
|
||||
1 react 1 -99 0 43 6.6023 8.09231 67.000 0.0000 -0.0864
|
||||
1 react 1 -99 0 44 6.59294 8.03793 68.000 0.0000 -0.0966
|
||||
1 react 1 -99 0 45 6.58367 7.985 69.000 0.0000 -0.1068
|
||||
1 react 1 -99 0 46 6.57449 7.93066 70.000 0.0000 -0.1171
|
||||
1 react 1 -99 0 47 6.5654 7.87715 71.000 0.0000 -0.1276
|
||||
1 react 1 -99 0 48 6.55641 7.82363 72.000 0.0000 -0.1381
|
||||
1 react 1 -99 0 49 6.5475 7.76888 73.000 0.0000 -0.1488
|
||||
1 react 1 -99 0 50 6.53867 7.71713 74.000 0.0000 -0.1595
|
||||
1 react 1 -99 0 51 6.52994 7.66625 75.000 0.0000 -0.1704
|
||||
|
||||
86
ex3.out
86
ex3.out
@ -136,8 +136,8 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
|
||||
OH- 2.137e-07 1.982e-07 -6.670 -6.703 -0.033
|
||||
H+ 5.403e-08 5.050e-08 -7.267 -7.297 -0.029
|
||||
H2O 5.551e+01 9.999e-01 1.744 0.000 0.000
|
||||
C(-4) 2.713e-30
|
||||
CH4 2.713e-30 2.716e-30 -29.566 -29.566 0.000
|
||||
C(-4) 2.719e-30
|
||||
CH4 2.719e-30 2.722e-30 -29.566 -29.565 0.000
|
||||
C(4) 3.622e-03
|
||||
HCO3- 3.224e-03 2.998e-03 -2.492 -2.523 -0.032
|
||||
CO2 3.401e-04 3.405e-04 -3.468 -3.468 0.000
|
||||
@ -149,10 +149,10 @@ Ca 1.646e-03
|
||||
CaHCO3+ 4.894e-05 4.551e-05 -4.310 -4.342 -0.032
|
||||
CaCO3 5.559e-06 5.565e-06 -5.255 -5.255 0.000
|
||||
CaOH+ 4.212e-09 3.910e-09 -8.376 -8.408 -0.032
|
||||
H(0) 3.376e-16
|
||||
H2 1.688e-16 1.690e-16 -15.773 -15.772 0.000
|
||||
H(0) 3.378e-16
|
||||
H2 1.689e-16 1.691e-16 -15.772 -15.772 0.000
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -60.836 -60.836 0.000
|
||||
O2 0.000e+00 0.000e+00 -60.837 -60.836 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -364,7 +364,7 @@ Mixture 1.
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.351 Charge balance
|
||||
pe = -1.715 Adjusted to redox equilibrium
|
||||
pe = -1.714 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 18675
|
||||
Density (g/cm3) = 1.00526
|
||||
Activity of water = 0.994
|
||||
@ -387,8 +387,8 @@ Mixture 1.
|
||||
OH- 3.170e-07 2.231e-07 -6.499 -6.651 -0.153
|
||||
H+ 5.603e-08 4.460e-08 -7.252 -7.351 -0.099
|
||||
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
|
||||
C(-4) 3.921e-25
|
||||
CH4 3.921e-25 4.114e-25 -24.407 -24.386 0.021
|
||||
C(-4) 3.826e-25
|
||||
CH4 3.826e-25 4.014e-25 -24.417 -24.396 0.021
|
||||
C(4) 3.189e-03
|
||||
HCO3- 2.662e-03 1.980e-03 -2.575 -2.703 -0.129
|
||||
CO2 1.904e-04 1.998e-04 -3.720 -3.699 0.021
|
||||
@ -408,8 +408,8 @@ Ca 4.350e-03
|
||||
CaHSO4+ 1.381e-10 1.029e-10 -9.860 -9.988 -0.128
|
||||
Cl 1.697e-01
|
||||
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
|
||||
H(0) 7.240e-15
|
||||
H2 3.620e-15 3.798e-15 -14.441 -14.420 0.021
|
||||
H(0) 7.196e-15
|
||||
H2 3.598e-15 3.775e-15 -14.444 -14.423 0.021
|
||||
K 3.173e-03
|
||||
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149
|
||||
KSO4- 3.316e-05 2.470e-05 -4.479 -4.607 -0.128
|
||||
@ -427,11 +427,11 @@ Na 1.456e-01
|
||||
NaCO3- 5.572e-06 4.151e-06 -5.254 -5.382 -0.128
|
||||
NaOH 1.503e-08 1.577e-08 -7.823 -7.802 0.021
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -63.565 -63.544 0.021
|
||||
S(-2) 4.786e-22
|
||||
HS- 3.794e-22 2.670e-22 -21.421 -21.574 -0.153
|
||||
H2S 9.924e-23 1.041e-22 -22.003 -21.982 0.021
|
||||
S-2 2.460e-27 7.229e-28 -26.609 -27.141 -0.532
|
||||
O2 0.000e+00 0.000e+00 -63.560 -63.539 0.021
|
||||
S(-2) 4.669e-22
|
||||
HS- 3.701e-22 2.605e-22 -21.432 -21.584 -0.153
|
||||
H2S 9.682e-23 1.016e-22 -22.014 -21.993 0.021
|
||||
S-2 2.400e-27 7.053e-28 -26.620 -27.152 -0.532
|
||||
S(6) 8.777e-03
|
||||
SO4-2 5.478e-03 1.579e-03 -2.261 -2.802 -0.540
|
||||
MgSO4 1.753e-03 1.839e-03 -2.756 -2.735 0.021
|
||||
@ -452,7 +452,7 @@ Si 2.215e-05
|
||||
Anhydrite -1.34 -5.70 -4.36 CaSO4
|
||||
Aragonite -0.25 -8.58 -8.34 CaCO3
|
||||
Calcite -0.10 -8.58 -8.48 CaCO3
|
||||
CH4(g) -21.53 -24.39 -2.86 CH4
|
||||
CH4(g) -21.54 -24.40 -2.86 CH4
|
||||
Chalcedony -1.08 -4.63 -3.55 SiO2
|
||||
Chrysotile -4.28 27.92 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -2.23 -3.70 -1.47 CO2
|
||||
@ -460,14 +460,14 @@ Si 2.215e-05
|
||||
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
|
||||
H2(g) -11.27 -14.42 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
H2S(g) -20.99 -21.98 -1.00 H2S
|
||||
H2S(g) -21.00 -21.99 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.65 -63.54 -2.89 O2
|
||||
Quartz -0.65 -4.63 -3.98 SiO2
|
||||
Sepiolite -4.87 10.89 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -7.77 10.89 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
||||
Sulfur -15.59 -10.71 4.88 S
|
||||
Sulfur -15.60 -10.72 4.88 S
|
||||
Talc -2.74 18.66 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
------------------
|
||||
@ -523,7 +523,7 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.056 Charge balance
|
||||
pe = -1.419 Adjusted to redox equilibrium
|
||||
pe = -1.418 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 18721
|
||||
Density (g/cm3) = 1.00534
|
||||
Activity of water = 0.994
|
||||
@ -546,8 +546,8 @@ Dolomite 0.00 -17.09 -17.09 1.000e+01 1.001e+01 7.935e-03
|
||||
OH- 1.609e-07 1.132e-07 -6.793 -6.946 -0.153
|
||||
H+ 1.104e-07 8.788e-08 -6.957 -7.056 -0.099
|
||||
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
|
||||
C(-4) 6.676e-25
|
||||
CH4 6.676e-25 7.005e-25 -24.175 -24.155 0.021
|
||||
C(-4) 6.653e-25
|
||||
CH4 6.653e-25 6.981e-25 -24.177 -24.156 0.021
|
||||
C(4) 3.029e-03
|
||||
HCO3- 2.397e-03 1.783e-03 -2.620 -2.749 -0.129
|
||||
CO2 3.377e-04 3.543e-04 -3.471 -3.451 0.021
|
||||
@ -567,8 +567,8 @@ Ca 1.213e-02
|
||||
CaHSO4+ 7.734e-10 5.762e-10 -9.112 -9.239 -0.128
|
||||
Cl 1.697e-01
|
||||
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
|
||||
H(0) 7.166e-15
|
||||
H2 3.583e-15 3.760e-15 -14.446 -14.425 0.021
|
||||
H(0) 7.160e-15
|
||||
H2 3.580e-15 3.756e-15 -14.446 -14.425 0.021
|
||||
K 3.173e-03
|
||||
K+ 3.140e-03 2.225e-03 -2.503 -2.653 -0.149
|
||||
KSO4- 3.381e-05 2.519e-05 -4.471 -4.599 -0.128
|
||||
@ -587,10 +587,10 @@ Na 1.456e-01
|
||||
NaOH 7.627e-09 8.002e-09 -8.118 -8.097 0.021
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -63.556 -63.535 0.021
|
||||
S(-2) 1.109e-21
|
||||
HS- 7.318e-22 5.150e-22 -21.136 -21.288 -0.153
|
||||
H2S 3.772e-22 3.957e-22 -21.423 -21.403 0.021
|
||||
S-2 2.409e-27 7.078e-28 -26.618 -27.150 -0.532
|
||||
S(-2) 1.105e-21
|
||||
HS- 7.293e-22 5.132e-22 -21.137 -21.290 -0.153
|
||||
H2S 3.759e-22 3.944e-22 -21.425 -21.404 0.021
|
||||
S-2 2.400e-27 7.054e-28 -26.620 -27.152 -0.532
|
||||
S(6) 8.777e-03
|
||||
SO4-2 5.588e-03 1.611e-03 -2.253 -2.793 -0.540
|
||||
NaSO4- 1.160e-03 8.644e-04 -2.935 -3.063 -0.128
|
||||
@ -611,17 +611,17 @@ Si 2.215e-05
|
||||
Anhydrite -0.89 -5.25 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -21.29 -24.15 -2.86 CH4
|
||||
CH4(g) -21.30 -24.16 -2.86 CH4
|
||||
Chalcedony -1.08 -4.63 -3.55 SiO2
|
||||
Chrysotile -6.90 25.30 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -1.98 -3.45 -1.47 CO2
|
||||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Gypsum -0.68 -5.26 -4.58 CaSO4:2H2O
|
||||
H2(g) -11.27 -14.42 -3.15 H2
|
||||
H2(g) -11.28 -14.43 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
H2S(g) -20.41 -21.40 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.64 -63.54 -2.89 O2
|
||||
O2(g) -60.64 -63.53 -2.89 O2
|
||||
Quartz -0.65 -4.63 -3.98 SiO2
|
||||
Sepiolite -6.62 9.14 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -9.52 9.14 18.66 Mg2Si3O7.5OH:3H2O
|
||||
@ -680,7 +680,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.442 Charge balance
|
||||
pe = -1.805 Adjusted to redox equilibrium
|
||||
pe = -1.806 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 18679
|
||||
Density (g/cm3) = 1.00527
|
||||
Activity of water = 0.994
|
||||
@ -703,8 +703,8 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
|
||||
OH- 3.915e-07 2.755e-07 -6.407 -6.560 -0.153
|
||||
H+ 4.537e-08 3.612e-08 -7.343 -7.442 -0.099
|
||||
H2O 5.551e+01 9.941e-01 1.744 -0.003 0.000
|
||||
C(-4) 3.132e-25
|
||||
CH4 3.132e-25 3.286e-25 -24.504 -24.483 0.021
|
||||
C(-4) 3.178e-25
|
||||
CH4 3.178e-25 3.335e-25 -24.498 -24.477 0.021
|
||||
C(4) 3.229e-03
|
||||
HCO3- 2.721e-03 2.024e-03 -2.565 -2.694 -0.129
|
||||
MgHCO3+ 1.579e-04 1.176e-04 -3.802 -3.930 -0.128
|
||||
@ -724,8 +724,8 @@ Ca 4.390e-03
|
||||
CaHSO4+ 1.128e-10 8.402e-11 -9.948 -10.076 -0.128
|
||||
Cl 1.697e-01
|
||||
Cl- 1.697e-01 1.203e-01 -0.770 -0.920 -0.149
|
||||
H(0) 7.176e-15
|
||||
H2 3.588e-15 3.765e-15 -14.445 -14.424 0.021
|
||||
H(0) 7.202e-15
|
||||
H2 3.601e-15 3.778e-15 -14.444 -14.423 0.021
|
||||
K 3.173e-03
|
||||
K+ 3.140e-03 2.226e-03 -2.503 -2.652 -0.149
|
||||
KSO4- 3.314e-05 2.469e-05 -4.480 -4.607 -0.128
|
||||
@ -743,11 +743,11 @@ Na 1.456e-01
|
||||
NaCO3- 7.033e-06 5.240e-06 -5.153 -5.281 -0.128
|
||||
NaOH 1.856e-08 1.947e-08 -7.731 -7.711 0.021
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -63.557 -63.537 0.021
|
||||
S(-2) 3.591e-22
|
||||
HS- 2.964e-22 2.086e-22 -21.528 -21.681 -0.153
|
||||
H2S 6.277e-23 6.586e-23 -22.202 -22.181 0.021
|
||||
S-2 2.374e-27 6.974e-28 -26.625 -27.156 -0.532
|
||||
O2 0.000e+00 0.000e+00 -63.561 -63.540 0.021
|
||||
S(-2) 3.644e-22
|
||||
HS- 3.007e-22 2.116e-22 -21.522 -21.674 -0.153
|
||||
H2S 6.370e-23 6.684e-23 -22.196 -22.175 0.021
|
||||
S-2 2.409e-27 7.077e-28 -26.618 -27.150 -0.532
|
||||
S(6) 8.777e-03
|
||||
SO4-2 5.477e-03 1.579e-03 -2.261 -2.802 -0.540
|
||||
MgSO4 1.752e-03 1.838e-03 -2.757 -2.736 0.021
|
||||
@ -776,14 +776,14 @@ Si 2.215e-05
|
||||
Gypsum -1.13 -5.71 -4.58 CaSO4:2H2O
|
||||
H2(g) -11.27 -14.42 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
H2S(g) -21.18 -22.18 -1.00 H2S
|
||||
H2S(g) -21.18 -22.17 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.64 -63.54 -2.89 O2
|
||||
O2(g) -60.65 -63.54 -2.89 O2
|
||||
Quartz -0.65 -4.63 -3.98 SiO2
|
||||
Sepiolite -4.51 11.25 15.76 Mg2Si3O7.5OH:3H2O
|
||||
Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O
|
||||
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
||||
Sulfur -15.79 -10.91 4.88 S
|
||||
Sulfur -15.78 -10.90 4.88 S
|
||||
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
------------------
|
||||
|
||||
2
ex5.out
2
ex5.out
@ -653,7 +653,7 @@ Pyrite 0.00 -18.48 -18.48 1.000e+01 9.997e+00 -2.667e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 26
|
||||
Iterations = 27
|
||||
Total H = 1.110098e+02
|
||||
Total O = 5.552735e+01
|
||||
|
||||
|
||||
150
ex6.out
150
ex6.out
@ -482,7 +482,7 @@ Using pure phase assemblage 1.
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Gibbsite -2.00 6.05 8.05 0.000e+00 0 0.000e+00
|
||||
K-feldspar 0.00 0.87 0.88
|
||||
K-feldspar 0.00 0.88 0.88
|
||||
KAlSi3O8 is reactant 1.000e+01 1.000e+01 -1.909e-04
|
||||
K-mica 0.00 12.97 12.97 0.000e+00 6.361e-05 6.361e-05
|
||||
Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
@ -498,7 +498,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 9.389 Charge balance
|
||||
pe = 8.719 Adjusted to redox equilibrium
|
||||
pe = 8.683 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 14
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
@ -508,9 +508,9 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.063e-14
|
||||
Electrical balance (eq) = -2.515e-14
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 15
|
||||
Iterations = 16
|
||||
Total H = 1.110123e+02
|
||||
Total O = 5.550698e+01
|
||||
|
||||
@ -528,13 +528,13 @@ Al 5.990e-08
|
||||
Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006
|
||||
AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023
|
||||
Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050
|
||||
H(0) 8.588e-40
|
||||
H2 4.294e-40 4.294e-40 -39.367 -39.367 0.000
|
||||
H(0) 1.013e-39
|
||||
H2 5.064e-40 5.064e-40 -39.296 -39.295 0.000
|
||||
K 1.273e-04
|
||||
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006
|
||||
KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000
|
||||
O(0) 4.521e-14
|
||||
O2 2.261e-14 2.261e-14 -13.646 -13.646 0.000
|
||||
O(0) 3.251e-14
|
||||
O2 1.625e-14 1.625e-14 -13.789 -13.789 0.000
|
||||
Si 3.818e-04
|
||||
H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000
|
||||
H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006
|
||||
@ -547,12 +547,12 @@ Si 3.818e-04
|
||||
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
|
||||
Chalcedony 0.00 -3.55 -3.55 SiO2
|
||||
Gibbsite -2.00 6.05 8.05 Al(OH)3
|
||||
H2(g) -36.22 -39.37 -3.15 H2
|
||||
H2(g) -36.15 -39.30 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar 0.00 0.87 0.88 KAlSi3O8
|
||||
K-feldspar 0.00 0.88 0.88 KAlSi3O8
|
||||
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
|
||||
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
|
||||
O2(g) -10.75 -13.65 -2.89 O2
|
||||
O2(g) -10.90 -13.79 -2.89 O2
|
||||
Quartz 0.43 -3.55 -3.98 SiO2
|
||||
SiO2(a) -0.84 -3.55 -2.71 SiO2
|
||||
|
||||
@ -617,7 +617,7 @@ Kaolinite 0.00 5.71 5.71 1.000e+00 1.000e+00 1.237e-06
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.011e-18
|
||||
Electrical balance (eq) = -3.000e-18
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 13
|
||||
Total H = 1.110124e+02
|
||||
@ -726,7 +726,7 @@ Kaolinite 0.00 5.71 5.71
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.156e-18
|
||||
Electrical balance (eq) = -3.139e-18
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 13
|
||||
Total H = 1.110124e+02
|
||||
@ -958,7 +958,7 @@ Kaolinite -2.85 2.86 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.119e-18
|
||||
Electrical balance (eq) = -3.120e-18
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 10
|
||||
Total H = 1.110124e+02
|
||||
@ -1453,7 +1453,7 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.178 Charge balance
|
||||
pe = 10.498 Adjusted to redox equilibrium
|
||||
pe = 10.600 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 0
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
@ -1463,9 +1463,9 @@ Kaolinite -0.07 5.64 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.118e-18
|
||||
Electrical balance (eq) = -4.552e-15
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 12
|
||||
Iterations = 11
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550623e+01
|
||||
|
||||
@ -1484,12 +1484,12 @@ Al 3.666e-07
|
||||
AlOH+2 4.931e-14 4.898e-14 -13.307 -13.310 -0.003
|
||||
Al+3 3.322e-17 3.273e-17 -16.479 -16.485 -0.006
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -40.501 -40.501 0.000
|
||||
H2 0.000e+00 0.000e+00 -40.707 -40.707 0.000
|
||||
K 2.000e-06
|
||||
K+ 2.000e-06 1.997e-06 -5.699 -5.700 -0.001
|
||||
KOH 1.043e-12 1.043e-12 -11.982 -11.982 0.000
|
||||
O(0) 8.387e-12
|
||||
O2 4.194e-12 4.194e-12 -11.377 -11.377 0.000
|
||||
O(0) 2.159e-11
|
||||
O2 1.080e-11 1.080e-11 -10.967 -10.967 0.000
|
||||
Si 6.000e-06
|
||||
H4SiO4 5.869e-06 5.869e-06 -5.231 -5.231 0.000
|
||||
H3SiO4- 1.306e-07 1.304e-07 -6.884 -6.885 -0.001
|
||||
@ -1502,12 +1502,12 @@ Si 6.000e-06
|
||||
Al(OH)3(a) -2.75 8.05 10.80 Al(OH)3
|
||||
Chalcedony -1.68 -5.23 -3.55 SiO2
|
||||
Gibbsite 0.00 8.05 8.05 Al(OH)3
|
||||
H2(g) -37.35 -40.50 -3.15 H2
|
||||
H2(g) -37.56 -40.71 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar -6.04 -5.17 0.88 KAlSi3O8
|
||||
K-mica -2.04 10.93 12.97 KAl3Si3O10(OH)2
|
||||
Kaolinite -0.07 5.64 5.71 Al2Si2O5(OH)4
|
||||
O2(g) -8.49 -11.38 -2.89 O2
|
||||
O2(g) -8.07 -10.97 -2.89 O2
|
||||
Quartz -1.25 -5.23 -3.98 SiO2
|
||||
SiO2(a) -2.52 -5.23 -2.71 SiO2
|
||||
|
||||
@ -1655,7 +1655,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 8.779 Charge balance
|
||||
pe = 9.721 Adjusted to redox equilibrium
|
||||
pe = 9.154 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 1
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
@ -1665,9 +1665,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 3.695e-06 3.695e-06
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -5.173e-14
|
||||
Electrical balance (eq) = -3.120e-18
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 12
|
||||
Iterations = 13
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550625e+01
|
||||
|
||||
@ -1685,13 +1685,13 @@ Al 6.110e-07
|
||||
Al(OH)2+ 6.089e-12 6.069e-12 -11.215 -11.217 -0.001
|
||||
AlOH+2 1.306e-15 1.289e-15 -14.884 -14.890 -0.006
|
||||
Al+3 2.224e-19 2.159e-19 -18.653 -18.666 -0.013
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -40.150 -40.150 0.000
|
||||
H(0) 1.931e-39
|
||||
H2 9.655e-40 9.655e-40 -39.015 -39.015 0.000
|
||||
K 8.000e-06
|
||||
K+ 8.000e-06 7.974e-06 -5.097 -5.098 -0.001
|
||||
KOH 1.661e-11 1.661e-11 -10.780 -10.780 0.000
|
||||
O(0) 1.663e-12
|
||||
O2 8.313e-13 8.313e-13 -12.080 -12.080 0.000
|
||||
O(0) 8.944e-15
|
||||
O2 4.472e-15 4.472e-15 -14.349 -14.349 0.000
|
||||
Si 1.661e-05
|
||||
H4SiO4 1.525e-05 1.525e-05 -4.817 -4.817 0.000
|
||||
H3SiO4- 1.356e-06 1.352e-06 -5.868 -5.869 -0.001
|
||||
@ -1704,12 +1704,12 @@ Si 1.661e-05
|
||||
Al(OH)3(a) -3.13 7.67 10.80 Al(OH)3
|
||||
Chalcedony -1.27 -4.82 -3.55 SiO2
|
||||
Gibbsite -0.38 7.67 8.05 Al(OH)3
|
||||
H2(g) -37.00 -40.15 -3.15 H2
|
||||
H2(g) -35.87 -39.02 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar -3.97 -3.10 0.88 KAlSi3O8
|
||||
K-mica -0.73 12.24 12.97 KAl3Si3O10(OH)2
|
||||
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
|
||||
O2(g) -9.19 -12.08 -2.89 O2
|
||||
O2(g) -11.46 -14.35 -2.89 O2
|
||||
Quartz -0.84 -4.82 -3.98 SiO2
|
||||
SiO2(a) -2.10 -4.82 -2.71 SiO2
|
||||
|
||||
@ -1766,7 +1766,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 7.701e-06 7.701e-06
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 1.422e-16
|
||||
Electrical balance (eq) = 1.394e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 14
|
||||
Total H = 1.110124e+02
|
||||
@ -1857,7 +1857,7 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 9.072 Charge balance
|
||||
pe = 8.861 Adjusted to redox equilibrium
|
||||
pe = 9.300 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 3
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
@ -1867,9 +1867,9 @@ Kaolinite 0.00 5.71 5.71 0.000e+00 5.270e-07 5.270e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -3.048e-18
|
||||
Electrical balance (eq) = 4.726e-14
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 15
|
||||
Iterations = 13
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550635e+01
|
||||
|
||||
@ -1887,13 +1887,13 @@ Al 3.349e-07
|
||||
Al(OH)2+ 8.654e-13 8.607e-13 -12.063 -12.065 -0.002
|
||||
AlOH+2 9.510e-17 9.305e-17 -16.022 -16.031 -0.009
|
||||
Al+3 8.332e-21 7.937e-21 -20.079 -20.100 -0.021
|
||||
H(0) 1.931e-39
|
||||
H2 9.654e-40 9.654e-40 -39.015 -39.015 0.000
|
||||
H(0) 2.557e-40
|
||||
H2 1.278e-40 1.278e-40 -39.893 -39.893 0.000
|
||||
K 2.180e-05
|
||||
K+ 2.180e-05 2.168e-05 -4.662 -4.664 -0.002
|
||||
KOH 8.871e-11 8.872e-11 -10.052 -10.052 0.000
|
||||
O(0) 8.945e-15
|
||||
O2 4.472e-15 4.472e-15 -14.349 -14.349 0.000
|
||||
O(0) 5.102e-13
|
||||
O2 2.551e-13 2.551e-13 -12.593 -12.593 0.000
|
||||
Si 6.434e-05
|
||||
H4SiO4 5.475e-05 5.475e-05 -4.262 -4.262 0.000
|
||||
H3SiO4- 9.581e-06 9.529e-06 -5.019 -5.021 -0.002
|
||||
@ -1906,12 +1906,12 @@ Si 6.434e-05
|
||||
Al(OH)3(a) -3.68 7.12 10.80 Al(OH)3
|
||||
Chalcedony -0.71 -4.26 -3.55 SiO2
|
||||
Gibbsite -0.93 7.12 8.05 Al(OH)3
|
||||
H2(g) -35.87 -39.02 -3.15 H2
|
||||
H2(g) -36.74 -39.89 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar -2.14 -1.26 0.88 KAlSi3O8
|
||||
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
|
||||
Kaolinite 0.00 5.71 5.71 Al2Si2O5(OH)4
|
||||
O2(g) -11.46 -14.35 -2.89 O2
|
||||
O2(g) -9.70 -12.59 -2.89 O2
|
||||
Quartz -0.28 -4.26 -3.98 SiO2
|
||||
SiO2(a) -1.55 -4.26 -2.71 SiO2
|
||||
|
||||
@ -1958,7 +1958,7 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 9.225 Charge balance
|
||||
pe = 8.837 Adjusted to redox equilibrium
|
||||
pe = 8.804 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 6
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
@ -1968,9 +1968,9 @@ Kaolinite -0.30 5.41 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.591e-13
|
||||
Electrical balance (eq) = -3.256e-18
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 13
|
||||
Iterations = 15
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550647e+01
|
||||
|
||||
@ -1988,13 +1988,13 @@ Al 1.812e-07
|
||||
Al(OH)2+ 2.313e-13 2.295e-13 -12.636 -12.639 -0.003
|
||||
AlOH+2 1.797e-17 1.744e-17 -16.745 -16.759 -0.013
|
||||
Al+3 1.118e-21 1.045e-21 -20.951 -20.981 -0.029
|
||||
H(0) 1.061e-39
|
||||
H2 5.305e-40 5.305e-40 -39.275 -39.275 0.000
|
||||
H(0) 1.238e-39
|
||||
H2 6.191e-40 6.191e-40 -39.208 -39.208 0.000
|
||||
K 4.273e-05
|
||||
K+ 4.273e-05 4.240e-05 -4.369 -4.373 -0.003
|
||||
KOH 2.469e-10 2.469e-10 -9.607 -9.607 0.000
|
||||
O(0) 2.963e-14
|
||||
O2 1.481e-14 1.481e-14 -13.829 -13.829 0.000
|
||||
O(0) 2.175e-14
|
||||
O2 1.087e-14 1.087e-14 -13.964 -13.964 0.000
|
||||
Si 1.282e-04
|
||||
H4SiO4 1.026e-04 1.026e-04 -3.989 -3.989 0.000
|
||||
H3SiO4- 2.560e-05 2.540e-05 -4.592 -4.595 -0.003
|
||||
@ -2007,12 +2007,12 @@ Si 1.282e-04
|
||||
Al(OH)3(a) -4.11 6.69 10.80 Al(OH)3
|
||||
Chalcedony -0.44 -3.99 -3.55 SiO2
|
||||
Gibbsite -1.35 6.69 8.05 Al(OH)3
|
||||
H2(g) -36.13 -39.28 -3.15 H2
|
||||
H2(g) -36.06 -39.21 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar -1.29 -0.42 0.88 KAlSi3O8
|
||||
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
|
||||
Kaolinite -0.30 5.41 5.71 Al2Si2O5(OH)4
|
||||
O2(g) -10.94 -13.83 -2.89 O2
|
||||
O2(g) -11.07 -13.96 -2.89 O2
|
||||
Quartz -0.01 -3.99 -3.98 SiO2
|
||||
SiO2(a) -1.28 -3.99 -2.71 SiO2
|
||||
|
||||
@ -2069,9 +2069,9 @@ Kaolinite -0.48 5.23 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 2.477e-14
|
||||
Electrical balance (eq) = -3.173e-14
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 16
|
||||
Iterations = 14
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.550662e+01
|
||||
|
||||
@ -2160,7 +2160,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 9.389 Charge balance
|
||||
pe = 8.924 Adjusted to redox equilibrium
|
||||
pe = 8.912 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 14
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
@ -2170,7 +2170,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 2.058e-15
|
||||
Electrical balance (eq) = -1.599e-18
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 15
|
||||
Total H = 1.110123e+02
|
||||
@ -2190,13 +2190,13 @@ Al 5.990e-08
|
||||
Al(OH)2+ 3.590e-14 3.544e-14 -13.445 -13.451 -0.006
|
||||
AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023
|
||||
Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050
|
||||
H(0) 3.352e-40
|
||||
H2 1.676e-40 1.676e-40 -39.776 -39.776 0.000
|
||||
H(0) 3.527e-40
|
||||
H2 1.764e-40 1.764e-40 -39.754 -39.754 0.000
|
||||
K 1.273e-04
|
||||
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006
|
||||
KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000
|
||||
O(0) 2.967e-13
|
||||
O2 1.484e-13 1.484e-13 -12.829 -12.829 0.000
|
||||
O(0) 2.680e-13
|
||||
O2 1.340e-13 1.340e-13 -12.873 -12.873 0.000
|
||||
Si 3.818e-04
|
||||
H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000
|
||||
H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006
|
||||
@ -2209,12 +2209,12 @@ Si 3.818e-04
|
||||
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
|
||||
Chalcedony 0.00 -3.55 -3.55 SiO2
|
||||
Gibbsite -2.00 6.05 8.05 Al(OH)3
|
||||
H2(g) -36.63 -39.78 -3.15 H2
|
||||
H2(g) -36.60 -39.75 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar 0.00 0.88 0.88 KAlSi3O8
|
||||
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
|
||||
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
|
||||
O2(g) -9.94 -12.83 -2.89 O2
|
||||
O2(g) -9.98 -12.87 -2.89 O2
|
||||
Quartz 0.43 -3.55 -3.98 SiO2
|
||||
SiO2(a) -0.84 -3.55 -2.71 SiO2
|
||||
|
||||
@ -2934,7 +2934,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 9.339 Charge balance
|
||||
pe = 9.157 Adjusted to redox equilibrium
|
||||
pe = 8.868 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 10
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
@ -2946,7 +2946,7 @@ Kaolinite -0.57 5.14 5.71 6.727e-06 0 -6.727e-06
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.113e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 3217
|
||||
Iterations = 3199
|
||||
Total H = 1.110123e+02
|
||||
Total O = 5.550672e+01
|
||||
|
||||
@ -2964,13 +2964,13 @@ Al 9.274e-08
|
||||
Al(OH)2+ 6.994e-14 6.920e-14 -13.155 -13.160 -0.005
|
||||
AlOH+2 4.217e-18 4.041e-18 -17.375 -17.393 -0.018
|
||||
Al+3 2.046e-22 1.862e-22 -21.689 -21.730 -0.041
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -40.142 -40.142 0.000
|
||||
H(0) 5.449e-40
|
||||
H2 2.725e-40 2.725e-40 -39.565 -39.565 0.000
|
||||
K 8.444e-05
|
||||
K+ 8.444e-05 8.355e-05 -4.073 -4.078 -0.005
|
||||
KOH 6.329e-10 6.329e-10 -9.199 -9.199 0.000
|
||||
O(0) 1.603e-12
|
||||
O2 8.015e-13 8.015e-13 -12.096 -12.096 0.000
|
||||
O(0) 1.123e-13
|
||||
O2 5.615e-14 5.615e-14 -13.251 -13.251 0.000
|
||||
Si 2.533e-04
|
||||
H4SiO4 1.911e-04 1.911e-04 -3.719 -3.719 0.000
|
||||
H3SiO4- 6.222e-05 6.157e-05 -4.206 -4.211 -0.005
|
||||
@ -2983,12 +2983,12 @@ Si 2.533e-04
|
||||
Al(OH)3(a) -4.51 6.29 10.80 Al(OH)3
|
||||
Chalcedony -0.17 -3.72 -3.55 SiO2
|
||||
Gibbsite -1.76 6.29 8.05 Al(OH)3
|
||||
H2(g) -36.99 -40.14 -3.15 H2
|
||||
H2(g) -36.41 -39.56 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar -0.48 0.39 0.88 KAlSi3O8
|
||||
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
|
||||
Kaolinite -0.57 5.14 5.71 Al2Si2O5(OH)4
|
||||
O2(g) -9.20 -12.10 -2.89 O2
|
||||
O2(g) -10.36 -13.25 -2.89 O2
|
||||
Quartz 0.26 -3.72 -3.98 SiO2
|
||||
SiO2(a) -1.01 -3.72 -2.71 SiO2
|
||||
|
||||
@ -3038,7 +3038,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 9.389 Charge balance
|
||||
pe = 9.113 Adjusted to redox equilibrium
|
||||
pe = 9.159 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 14
|
||||
Density (g/cm3) = 0.99705
|
||||
Activity of water = 1.000
|
||||
@ -3050,7 +3050,7 @@ Kaolinite -0.72 4.99 5.71 0.000e+00 0 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.114e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 1790
|
||||
Iterations = 1880
|
||||
Total H = 1.110123e+02
|
||||
Total O = 5.550698e+01
|
||||
|
||||
@ -3069,12 +3069,12 @@ Al 5.990e-08
|
||||
AlOH+2 1.944e-18 1.845e-18 -17.711 -17.734 -0.023
|
||||
Al+3 8.505e-23 7.579e-23 -22.070 -22.120 -0.050
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -40.154 -40.154 0.000
|
||||
H2 0.000e+00 0.000e+00 -40.247 -40.247 0.000
|
||||
K 1.273e-04
|
||||
K+ 1.273e-04 1.256e-04 -3.895 -3.901 -0.006
|
||||
KOH 1.067e-09 1.067e-09 -8.972 -8.972 0.000
|
||||
O(0) 1.694e-12
|
||||
O2 8.470e-13 8.470e-13 -12.072 -12.072 0.000
|
||||
O(0) 2.604e-12
|
||||
O2 1.302e-12 1.302e-12 -11.885 -11.885 0.000
|
||||
Si 3.818e-04
|
||||
H4SiO4 2.795e-04 2.795e-04 -3.554 -3.554 0.000
|
||||
H3SiO4- 1.023e-04 1.010e-04 -3.990 -3.996 -0.006
|
||||
@ -3087,12 +3087,12 @@ Si 3.818e-04
|
||||
Al(OH)3(a) -4.75 6.05 10.80 Al(OH)3
|
||||
Chalcedony 0.00 -3.55 -3.55 SiO2
|
||||
Gibbsite -2.00 6.05 8.05 Al(OH)3
|
||||
H2(g) -37.00 -40.15 -3.15 H2
|
||||
H2(g) -37.10 -40.25 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
K-feldspar 0.00 0.87 0.88 KAlSi3O8
|
||||
K-mica 0.00 12.97 12.97 KAl3Si3O10(OH)2
|
||||
Kaolinite -0.72 4.99 5.71 Al2Si2O5(OH)4
|
||||
O2(g) -9.18 -12.07 -2.89 O2
|
||||
O2(g) -8.99 -11.89 -2.89 O2
|
||||
Quartz 0.43 -3.55 -3.98 SiO2
|
||||
SiO2(a) -0.84 -3.55 -2.71 SiO2
|
||||
|
||||
|
||||
12
ex6A-B.sel
12
ex6A-B.sel
@ -3,7 +3,7 @@
|
||||
2 react 1 -99 0 1 7.00609 11.4683 -7.5735e+00 -7.0061e+00 -7.0969e+00 1.0000e+01 -2.6709e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.8037 -10.6810 -14.6840
|
||||
3 react 1 -99 0 1 8.2125 9.89391 -5.6625e+00 -8.2125e+00 -5.1950e+00 1.7820e-06 1.7820e-06 1.0000e+01 -2.1788e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.8580 -5.8610
|
||||
4 react 1 -99 0 1 9.10891 9.06313 -4.7009e+00 -9.1089e+00 -4.4670e+00 0.0000e+00 0.0000e+00 9.7149e-06 9.7149e-06 1.0000e+01 -2.0015e-05 0.0000e+00 0.0000e+00 -0.7280 0.0000 0.0000 -2.5471
|
||||
5 react 1 -99 0 1 9.3893 8.71926 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000
|
||||
5 react 1 -99 0 1 9.3893 8.68345 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.9998e+00 -1.9088e-04 -2.0015 -0.7202 0.0000 0.0000
|
||||
6 react 1 -99 0 1 8.35402 9.7856 -5.5204e+00 -8.3540e+00 -5.1950e+00 1.0000e+01 -3.0232e-06 1.0000e+00 1.2370e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 0.0000 -1.5744 -5.5774
|
||||
7 react 1 -99 0 1 9.06998 8.8364 -4.6620e+00 -9.0700e+00 -4.2522e+00 0.0000e+00 0.0000e+00 1.0000e+01 -3.2683e-05 1.0000e+00 1.0785e-05 0.0000e+00 0.0000e+00 -0.9428 0.0000 0.0000 -2.1175
|
||||
8 react 1 -99 0 1 7.03143 11.4569 -7.3981e+00 -7.0314e+00 -6.9215e+00 1.1865e-08 1.1865e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -3.4530 -9.9542 -13.9572
|
||||
@ -12,11 +12,11 @@
|
||||
8 react 1 -99 0 4 7.45138 11.1879 -6.4952e+00 -7.4514e+00 -6.0195e+00 2.4993e-07 2.4993e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.6491 -5.9254 -9.9284
|
||||
8 react 1 -99 0 5 7.71458 10.9939 -6.1942e+00 -7.7146e+00 -5.7200e+00 5.1299e-07 5.1299e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -1.0500 -4.4627 -8.4657
|
||||
8 react 1 -99 0 6 7.89551 10.7897 -6.0005e+00 -7.8955e+00 -5.5279e+00 8.0811e-07 8.0811e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.6658 -3.5117 -7.5147
|
||||
8 react 1 -99 0 7 8.17803 10.4976 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419
|
||||
8 react 1 -99 0 7 8.17803 10.6003 -5.6997e+00 -8.1780e+00 -5.2314e+00 1.6334e-06 1.6334e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -0.0728 -2.0389 -6.0419
|
||||
8 react 1 -99 0 8 8.48402 9.4054 -5.3990e+00 -8.4840e+00 -5.0858e+00 0.0000e+00 0.0000e+00 1.7119e-06 1.7119e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.1092 0.0000 -1.3229 -5.1076
|
||||
8 react 1 -99 0 9 8.77878 9.72117 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 0.0000 -0.7276 -3.9737
|
||||
8 react 1 -99 0 9 8.77878 9.15385 -5.0983e+00 -8.7788e+00 -4.8166e+00 0.0000e+00 0.0000e+00 3.6945e-06 3.6945e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.3784 0.0000 -0.7276 -3.9737
|
||||
8 react 1 -99 0 10 9.0347 8.80148 -4.7979e+00 -9.0347e+00 -4.5514e+00 0.0000e+00 0.0000e+00 7.7006e-06 7.7006e-06 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.6436 0.0000 -0.1712 -2.8871
|
||||
8 react 1 -99 0 11 9.07198 8.86066 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 0.0000 0.0000 -2.1362
|
||||
8 react 1 -99 0 12 9.2252 8.83747 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945
|
||||
8 react 1 -99 0 11 9.07198 9.2997 -4.6640e+00 -9.0720e+00 -4.2616e+00 0.0000e+00 0.0000e+00 5.2701e-07 5.2701e-07 1.0204e-05 1.0204e-05 0.0000e+00 0.0000e+00 -0.9334 0.0000 0.0000 -2.1362
|
||||
8 react 1 -99 0 12 9.2252 8.80391 -4.3726e+00 -9.2252e+00 -3.9889e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 2.1273e-05 2.1273e-05 0.0000e+00 0.0000e+00 -1.3543 -0.2964 0.0000 -1.2945
|
||||
8 react 1 -99 0 13 9.30457 8.57 -4.1800e+00 -9.3046e+00 -3.8127e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 3.3294e-05 3.3294e-05 0.0000e+00 0.0000e+00 -1.6212 -0.4777 0.0000 -0.7607
|
||||
8 react 1 -99 0 14 9.3893 8.92355 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000
|
||||
8 react 1 -99 0 14 9.3893 8.91248 -3.9009e+00 -9.3893e+00 -3.5536e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 6.3607e-05 6.3607e-05 9.1200e-06 9.1200e-06 -2.0015 -0.7202 0.0000 0.0000
|
||||
|
||||
70
ex7.out
70
ex7.out
@ -121,7 +121,7 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 6.971 Charge balance
|
||||
pe = -0.656 Adjusted to redox equilibrium
|
||||
pe = -0.661 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 455
|
||||
Density (g/cm3) = 0.99737
|
||||
Activity of water = 1.000
|
||||
@ -144,8 +144,8 @@ CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -3.568e-03
|
||||
H+ 1.159e-07 1.070e-07 -6.936 -6.971 -0.035
|
||||
OH- 1.025e-07 9.358e-08 -6.989 -7.029 -0.040
|
||||
H2O 5.551e+01 9.999e-01 1.744 0.000 0.000
|
||||
C(-4) 8.037e-30
|
||||
CH4 8.037e-30 8.051e-30 -29.095 -29.094 0.001
|
||||
C(-4) 8.781e-30
|
||||
CH4 8.781e-30 8.796e-30 -29.056 -29.056 0.001
|
||||
C(4) 6.071e-03
|
||||
HCO3- 4.883e-03 4.476e-03 -2.311 -2.349 -0.038
|
||||
CO2 1.075e-03 1.077e-03 -2.969 -2.968 0.001
|
||||
@ -157,10 +157,10 @@ Ca 2.502e-03
|
||||
CaHCO3+ 1.052e-04 9.640e-05 -3.978 -4.016 -0.038
|
||||
CaCO3 5.556e-06 5.565e-06 -5.255 -5.255 0.001
|
||||
CaOH+ 2.864e-09 2.619e-09 -8.543 -8.582 -0.039
|
||||
H(0) 3.320e-16
|
||||
H2 1.660e-16 1.663e-16 -15.780 -15.779 0.001
|
||||
H(0) 3.394e-16
|
||||
H2 1.697e-16 1.700e-16 -15.770 -15.770 0.001
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -60.823 -60.822 0.001
|
||||
O2 0.000e+00 0.000e+00 -60.842 -60.841 0.001
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
@ -168,11 +168,11 @@ O(0) 0.000e+00
|
||||
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -26.23 -29.09 -2.86 CH4
|
||||
CH4(g) -26.20 -29.06 -2.86 CH4
|
||||
CO2(g) -1.50 -2.97 -1.47 CO2
|
||||
H2(g) -12.63 -15.78 -3.15 H2
|
||||
H2(g) -12.62 -15.77 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
O2(g) -57.93 -60.82 -2.89 O2
|
||||
O2(g) -57.95 -60.84 -2.89 O2
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
@ -242,7 +242,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 27
|
||||
Iterations = 36
|
||||
Total H = 1.110146e+02
|
||||
Total O = 5.552186e+01
|
||||
|
||||
@ -339,7 +339,7 @@ Reaction 1. Irreversible reaction defined in simulation 2.
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 38
|
||||
Iterations = 37
|
||||
Total H = 1.110169e+02
|
||||
Total O = 5.552286e+01
|
||||
|
||||
@ -451,7 +451,7 @@ NH3(g) -8.09 8.187e-09 0.000e+00 6.386e-13 6.386e-13
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 29
|
||||
Iterations = 27
|
||||
Total H = 1.110187e+02
|
||||
Total O = 5.552385e+01
|
||||
|
||||
@ -563,7 +563,7 @@ NH3(g) -8.02 9.476e-09 0.000e+00 5.549e-12 5.549e-12
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 23
|
||||
Iterations = 30
|
||||
Total H = 1.110189e+02
|
||||
Total O = 5.552477e+01
|
||||
|
||||
@ -673,9 +673,9 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11
|
||||
Total alkalinity (eq/kg) = 5.556e-03
|
||||
Total CO2 (mol/kg) = 9.733e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.074e-10
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 18
|
||||
Iterations = 22
|
||||
Total H = 1.110195e+02
|
||||
Total O = 5.552819e+01
|
||||
|
||||
@ -897,9 +897,9 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10
|
||||
Total alkalinity (eq/kg) = 6.899e-03
|
||||
Total CO2 (mol/kg) = 1.661e-02
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Electrical balance (eq) = -1.047e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 26
|
||||
Iterations = 21
|
||||
Total H = 1.110231e+02
|
||||
Total O = 5.554219e+01
|
||||
|
||||
@ -1009,9 +1009,9 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09
|
||||
Total alkalinity (eq/kg) = 7.773e-03
|
||||
Total CO2 (mol/kg) = 2.054e-02
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Electrical balance (eq) = -1.063e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 20
|
||||
Iterations = 29
|
||||
Total H = 1.110272e+02
|
||||
Total O = 5.555108e+01
|
||||
|
||||
@ -1121,7 +1121,7 @@ NH3(g) -7.50 3.187e-08 0.000e+00 3.182e-09 3.182e-09
|
||||
Total alkalinity (eq/kg) = 8.302e-03
|
||||
Total CO2 (mol/kg) = 2.308e-02
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.312e-10
|
||||
Electrical balance (eq) = -1.340e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 18
|
||||
Total H = 1.110340e+02
|
||||
@ -1233,9 +1233,9 @@ NH3(g) -7.48 3.294e-08 0.000e+00 7.117e-09 7.117e-09
|
||||
Total alkalinity (eq/kg) = 8.570e-03
|
||||
Total CO2 (mol/kg) = 2.450e-02
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.072e-10
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 23
|
||||
Iterations = 20
|
||||
Total H = 1.110473e+02
|
||||
Total O = 5.556816e+01
|
||||
|
||||
@ -1345,9 +1345,9 @@ NH3(g) -7.48 3.333e-08 0.000e+00 1.502e-08 1.502e-08
|
||||
Total alkalinity (eq/kg) = 8.694e-03
|
||||
Total CO2 (mol/kg) = 2.520e-02
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.104e-10
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 22
|
||||
Iterations = 26
|
||||
Total H = 1.110737e+02
|
||||
Total O = 5.558262e+01
|
||||
|
||||
@ -1457,9 +1457,9 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08
|
||||
Total alkalinity (eq/kg) = 8.752e-03
|
||||
Total CO2 (mol/kg) = 2.556e-02
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.074e-10
|
||||
Electrical balance (eq) = -1.112e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 27
|
||||
Iterations = 24
|
||||
Total H = 1.111262e+02
|
||||
Total O = 5.560955e+01
|
||||
|
||||
@ -1815,7 +1815,7 @@ NH3(g) -8.82 1.503e-09 0.000e+00 1.382e-09 1.382e-09
|
||||
Total alkalinity (eq/kg) = 5.006e-03
|
||||
Total CO2 (mol/kg) = 5.006e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.101e-10
|
||||
Electrical balance (eq) = -1.102e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 8
|
||||
Total H = 1.110128e+02
|
||||
@ -1927,7 +1927,7 @@ NH3(g) -8.74 1.817e-09 0.000e+00 1.671e-09 1.671e-09
|
||||
Total alkalinity (eq/kg) = 5.007e-03
|
||||
Total CO2 (mol/kg) = 5.036e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.090e-10
|
||||
Electrical balance (eq) = -1.092e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 8
|
||||
Total H = 1.110129e+02
|
||||
@ -2039,7 +2039,7 @@ NH3(g) -8.56 2.783e-09 0.000e+00 2.559e-09 2.559e-09
|
||||
Total alkalinity (eq/kg) = 5.010e-03
|
||||
Total CO2 (mol/kg) = 5.135e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.183e-10
|
||||
Electrical balance (eq) = -1.181e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 8
|
||||
Total H = 1.110133e+02
|
||||
@ -2377,7 +2377,7 @@ NH3(g) -8.07 8.504e-09 0.000e+00 7.820e-09 7.820e-09
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 12
|
||||
Iterations = 11
|
||||
Total H = 1.110195e+02
|
||||
Total O = 5.552443e+01
|
||||
|
||||
@ -2489,7 +2489,7 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 17
|
||||
Iterations = 16
|
||||
Total H = 1.110264e+02
|
||||
Total O = 5.552991e+01
|
||||
|
||||
@ -2599,9 +2599,9 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08
|
||||
Total alkalinity (eq/kg) = 5.714e-03
|
||||
Total CO2 (mol/kg) = 9.953e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.072e-10
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 17
|
||||
Iterations = 13
|
||||
Total H = 1.110405e+02
|
||||
Total O = 5.554122e+01
|
||||
|
||||
@ -2823,9 +2823,9 @@ NH3(g) -7.47 3.351e-08 0.000e+00 3.081e-08 3.081e-08
|
||||
Total alkalinity (eq/kg) = 8.756e-03
|
||||
Total CO2 (mol/kg) = 2.558e-02
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.001e-10
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 14
|
||||
Iterations = 12
|
||||
Total H = 1.111262e+02
|
||||
Total O = 5.560960e+01
|
||||
|
||||
|
||||
2
ex7.sel
2
ex7.sel
@ -1,6 +1,6 @@
|
||||
sim state reaction si_CO2(g) si_CH4(g) si_N2(g) si_NH3(g) pressure total mol volume g_CO2(g) g_CH4(g) g_N2(g) g_NH3(g)
|
||||
1 i_soln -99 -999.9990 -999.9990 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
1 react -99 -1.5000 -26.2342 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
1 react -99 -1.5000 -26.1957 -999.9990 -999.9990 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 react 1.0000e-03 -1.3544 -0.4402 -3.8961 -8.3809 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 react 2.0000e-03 -1.2453 -0.1392 -3.6436 -8.1826 1.1000e+00 1.0000e-25 2.2242e-24 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00
|
||||
2 react 3.0000e-03 -1.1592 0.0130 -3.5015 -8.0869 1.1000e+00 8.5793e-05 1.9082e-03 5.4061e-06 8.0362e-05 2.4578e-08 6.3856e-13
|
||||
|
||||
60
ex8.out
60
ex8.out
@ -89,7 +89,7 @@ Initial solution 1.
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 6.936e-16
|
||||
Electrical balance (eq) = 7.214e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 9
|
||||
Total H = 1.110124e+02
|
||||
@ -152,7 +152,7 @@ Initial solution 2.
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 7.849e-16
|
||||
Electrical balance (eq) = 7.292e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 9
|
||||
Total H = 1.110124e+02
|
||||
@ -2276,7 +2276,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -8.263e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.04
|
||||
Iterations = 22
|
||||
Iterations = 21
|
||||
Total H = 1.110123e+02
|
||||
Total O = 5.580613e+01
|
||||
|
||||
@ -2293,7 +2293,7 @@ H(0) 0.000e+00
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -53.099 -53.227 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.981 -56.971 0.010
|
||||
N(0) 7.993e-07
|
||||
N(0) 7.994e-07
|
||||
N2 3.997e-07 4.090e-07 -6.398 -6.388 0.010
|
||||
N(3) 3.351e-13
|
||||
NO2- 3.351e-13 2.525e-13 -12.475 -12.598 -0.123
|
||||
@ -2303,7 +2303,7 @@ Na 9.972e-02
|
||||
Na+ 9.972e-02 7.806e-02 -1.001 -1.108 -0.106
|
||||
NaOH 1.588e-10 1.625e-10 -9.799 -9.789 0.010
|
||||
O(0) 1.998e-06
|
||||
O2 9.992e-07 1.022e-06 -6.000 -5.990 0.010
|
||||
O2 9.991e-07 1.022e-06 -6.000 -5.990 0.010
|
||||
Zn 9.832e-05
|
||||
Zn+2 9.830e-05 3.702e-05 -4.007 -4.432 -0.424
|
||||
ZnOH+ 1.637e-08 1.279e-08 -7.786 -7.893 -0.107
|
||||
@ -2542,7 +2542,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -5.823e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
|
||||
Iterations = 21
|
||||
Iterations = 22
|
||||
Total H = 1.110123e+02
|
||||
Total O = 5.580617e+01
|
||||
|
||||
@ -2559,17 +2559,17 @@ H(0) 0.000e+00
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -53.527 -53.655 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.909 -56.899 0.010
|
||||
N(0) 4.144e-07
|
||||
N2 2.072e-07 2.120e-07 -6.684 -6.674 0.010
|
||||
N(3) 4.657e-13
|
||||
NO2- 4.657e-13 3.510e-13 -12.332 -12.455 -0.123
|
||||
N(0) 4.140e-07
|
||||
N2 2.070e-07 2.118e-07 -6.684 -6.674 0.010
|
||||
N(3) 4.656e-13
|
||||
NO2- 4.656e-13 3.509e-13 -12.332 -12.455 -0.123
|
||||
N(5) 1.000e-01
|
||||
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
|
||||
Na 9.975e-02
|
||||
Na+ 9.975e-02 7.809e-02 -1.001 -1.107 -0.106
|
||||
NaOH 5.025e-10 5.142e-10 -9.299 -9.289 0.010
|
||||
O(0) 1.035e-06
|
||||
O2 5.173e-07 5.294e-07 -6.286 -6.276 0.010
|
||||
O2 5.175e-07 5.296e-07 -6.286 -6.276 0.010
|
||||
Zn 9.549e-05
|
||||
Zn+2 9.544e-05 3.594e-05 -4.020 -4.444 -0.424
|
||||
ZnOH+ 5.025e-08 3.927e-08 -7.299 -7.406 -0.107
|
||||
@ -3207,7 +3207,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -2.514e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
|
||||
Iterations = 24
|
||||
Iterations = 22
|
||||
Total H = 1.110125e+02
|
||||
Total O = 5.580627e+01
|
||||
|
||||
@ -3222,19 +3222,19 @@ Hfo_w
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -42.706 -42.696 0.010
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -54.599 -54.727 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.731 -56.721 0.010
|
||||
N(0) 7.993e-08
|
||||
N2 3.997e-08 4.090e-08 -7.398 -7.388 0.010
|
||||
N(3) 1.060e-12
|
||||
NO2- 1.060e-12 7.986e-13 -11.975 -12.098 -0.123
|
||||
NH4+ 0.000e+00 0.000e+00 -54.596 -54.724 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.728 -56.718 0.010
|
||||
N(0) 8.048e-08
|
||||
N2 4.024e-08 4.118e-08 -7.395 -7.385 0.010
|
||||
N(3) 1.061e-12
|
||||
NO2- 1.061e-12 7.997e-13 -11.974 -12.097 -0.123
|
||||
N(5) 1.000e-01
|
||||
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
|
||||
Na 9.985e-02
|
||||
Na+ 9.985e-02 7.817e-02 -1.001 -1.107 -0.106
|
||||
NaOH 8.944e-09 9.153e-09 -8.048 -8.038 0.010
|
||||
O(0) 1.998e-07
|
||||
O2 9.992e-08 1.022e-07 -7.000 -6.990 0.010
|
||||
O(0) 1.993e-07
|
||||
O2 9.965e-08 1.020e-07 -7.002 -6.992 0.010
|
||||
Zn 6.245e-05
|
||||
Zn+2 6.179e-05 2.327e-05 -4.209 -4.633 -0.424
|
||||
ZnOH+ 5.786e-07 4.521e-07 -6.238 -6.345 -0.107
|
||||
@ -3357,7 +3357,7 @@ H(0) 0.000e+00
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -54.813 -54.941 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.695 -56.685 0.010
|
||||
N(0) 5.753e-08
|
||||
N(0) 5.754e-08
|
||||
N2 2.877e-08 2.944e-08 -7.541 -7.531 0.010
|
||||
N(3) 1.249e-12
|
||||
NO2- 1.249e-12 9.414e-13 -11.903 -12.026 -0.123
|
||||
@ -3621,19 +3621,19 @@ Hfo_w
|
||||
H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -42.492 -42.482 0.010
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -55.241 -55.368 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.623 -56.613 0.010
|
||||
N(0) 2.988e-08
|
||||
N2 1.494e-08 1.529e-08 -7.826 -7.816 0.010
|
||||
N(3) 1.737e-12
|
||||
NO2- 1.737e-12 1.309e-12 -11.760 -11.883 -0.123
|
||||
NH4+ 0.000e+00 0.000e+00 -55.240 -55.368 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.622 -56.612 0.010
|
||||
N(0) 2.996e-08
|
||||
N2 1.498e-08 1.533e-08 -7.824 -7.814 0.010
|
||||
N(3) 1.738e-12
|
||||
NO2- 1.738e-12 1.310e-12 -11.760 -11.883 -0.123
|
||||
N(5) 1.000e-01
|
||||
NO3- 1.000e-01 7.537e-02 -1.000 -1.123 -0.123
|
||||
Na 9.993e-02
|
||||
Na+ 9.993e-02 7.823e-02 -1.000 -1.107 -0.106
|
||||
NaOH 5.034e-08 5.151e-08 -7.298 -7.288 0.010
|
||||
O(0) 7.441e-08
|
||||
O2 3.720e-08 3.807e-08 -7.429 -7.419 0.010
|
||||
O(0) 7.433e-08
|
||||
O2 3.716e-08 3.803e-08 -7.430 -7.420 0.010
|
||||
Zn 2.761e-05
|
||||
Zn+2 2.513e-05 9.463e-06 -4.600 -5.024 -0.424
|
||||
ZnOH+ 1.323e-06 1.034e-06 -5.878 -5.985 -0.107
|
||||
@ -3648,7 +3648,7 @@ Zn 2.761e-05
|
||||
Fix_H+ -8.00 -8.00 0.00 H+
|
||||
H2(g) -39.33 -42.48 -3.15 H2
|
||||
H2O(g) -1.51 0.00 1.51 H2O
|
||||
N2(g) -4.56 -7.82 -3.26 N2
|
||||
N2(g) -4.55 -7.81 -3.26 N2
|
||||
NH3(g) -58.38 -56.61 1.77 NH3
|
||||
O2(g) -4.53 -7.42 -2.89 O2
|
||||
Zn(OH)2(e) -0.53 10.97 11.50 Zn(OH)2
|
||||
|
||||
4
ex8.sel
4
ex8.sel
@ -21,7 +21,7 @@
|
||||
21 react 2 -99 0 1 6.5 13.3803 9.0584e-05 4.4798e-06 4.7815e-06
|
||||
22 react 2 -99 0 1 6.75 13.0946 8.4566e-05 1.0266e-05 4.9051e-06
|
||||
23 react 2 -99 0 1 7 12.8088 7.4581e-05 2.0039e-05 4.9534e-06
|
||||
24 react 2 -99 0 1 7.25 12.5232 6.1786e-05 3.2572e-05 4.9732e-06
|
||||
24 react 2 -99 0 1 7.25 12.5229 6.1786e-05 3.2572e-05 4.9732e-06
|
||||
25 react 2 -99 0 1 7.5 12.2374 4.8388e-05 4.5601e-05 4.9823e-06
|
||||
26 react 2 -99 0 1 7.75 11.9517 3.5918e-05 5.7508e-05 4.9871e-06
|
||||
27 react 2 -99 0 1 8 11.6659 2.5127e-05 6.7404e-05 4.9897e-06
|
||||
27 react 2 -99 0 1 8 11.6658 2.5127e-05 6.7404e-05 4.9897e-06
|
||||
|
||||
24
ex9.out
24
ex9.out
@ -176,7 +176,7 @@ Initial solution 1.
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.761e-19
|
||||
Electrical balance (eq) = -1.911e-18
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 9
|
||||
Total H = 1.110124e+02
|
||||
@ -264,7 +264,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -2.645e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 8.629e-16
|
||||
Electrical balance (eq) = 8.664e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 208
|
||||
Total H = 1.110124e+02
|
||||
@ -361,7 +361,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -1.841e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 8.532e-16
|
||||
Electrical balance (eq) = 8.619e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 27
|
||||
Total H = 1.110124e+02
|
||||
@ -458,7 +458,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.036e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 9.307e-16
|
||||
Electrical balance (eq) = 9.464e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 67
|
||||
Total H = 1.110124e+02
|
||||
@ -555,7 +555,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.883e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 6.860e-15
|
||||
Electrical balance (eq) = 6.880e-15
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 26
|
||||
Total H = 1.110124e+02
|
||||
@ -652,7 +652,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.689e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 6.860e-15
|
||||
Electrical balance (eq) = 6.883e-15
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 24
|
||||
Total H = 1.110124e+02
|
||||
@ -749,7 +749,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.017e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 6.858e-15
|
||||
Electrical balance (eq) = 6.879e-15
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 24
|
||||
Total H = 1.110124e+02
|
||||
@ -846,7 +846,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -6.156e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 6.846e-15
|
||||
Electrical balance (eq) = 6.881e-15
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 23
|
||||
Total H = 1.110124e+02
|
||||
@ -943,7 +943,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -7.722e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 6.842e-15
|
||||
Electrical balance (eq) = 6.885e-15
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 23
|
||||
Total H = 1.110124e+02
|
||||
@ -1040,7 +1040,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -5.394e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 5.281e-14
|
||||
Electrical balance (eq) = 5.284e-14
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 20
|
||||
Total H = 1.110124e+02
|
||||
@ -1137,7 +1137,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -4.279e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 5.589e-14
|
||||
Electrical balance (eq) = 5.594e-14
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 20
|
||||
Total H = 1.110124e+02
|
||||
@ -1234,7 +1234,7 @@ O2(g) -0.67 -3.56 -2.89 1.000e+01 1.000e+01 -3.603e-07
|
||||
Total carbon (mol/kg) = 0.000e+00
|
||||
Total CO2 (mol/kg) = 0.000e+00
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = 5.631e-14
|
||||
Electrical balance (eq) = 5.636e-14
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 20
|
||||
Total H = 1.110124e+02
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user