mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
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Runs all test cases.
Checking in for version 2.17.3. git-svn-id: svn://136.177.114.72/svn_GW/phreeqcpp/trunk@4733 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst
parent
a9988e1a8c
commit
837392116a
2
Makefile
2
Makefile
@ -5,7 +5,7 @@ INPUT=../examples
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PHREEQCDAT=../database/phreeqc.dat
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WATEQ4FDAT=../database/wateq4f.dat
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PHREEQC=../src/Release/phreeqcpp
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PHREEQC=../src/Class_debug/phreeqcpp
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ifeq ($(CFG), CYGWIN)
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PHREEQC=/cygdrive/c/Programs/phreeqcpp-trunk/Release/phreeqcpp.exe
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30
ex10.out
30
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) = 1.005e-16
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Electrical balance (eq) = 7.849e-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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@ -185,7 +185,7 @@ Using pure phase assemblage 1.
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Moles in assemblage
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Phase SI log IAP log KT Initial Final Delta
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Aragonite -0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.605e-03
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Aragonite 0.00 -8.34 -8.34 1.000e+01 9.993e+00 -6.605e-03
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CO2(g) -0.01 -1.48 -1.47 1.000e+01 9.961e+00 -3.944e-02
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-----------------------------Solution composition------------------------------
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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 = 11.818 Adjusted to redox equilibrium
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pe = -0.556 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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@ -207,9 +207,9 @@ 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) = 2.375e-12
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Electrical balance (eq) = 1.939e-13
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Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
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Iterations = 10
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Iterations = 11
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Total H = 1.110200e+02
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Total O = 5.562835e+01
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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) 0.000e+00
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CH4 0.000e+00 0.000e+00 -120.135 -120.132 0.003
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C(-4) 7.098e-22
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CH4 7.098e-22 7.146e-22 -21.149 -21.146 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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@ -234,22 +234,22 @@ 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) 2.441e-39
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H2 1.220e-39 1.229e-39 -38.914 -38.911 0.003
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O(0) 5.475e-15
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O2 2.738e-15 2.756e-15 -14.563 -14.560 0.003
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H(0) 1.361e-14
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H2 6.807e-15 6.853e-15 -14.167 -14.164 0.003
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O(0) 0.000e+00
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O2 0.000e+00 0.000e+00 -64.056 -64.053 0.003
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------------------------------Saturation indices-------------------------------
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Phase SI log IAP log KT
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Aragonite -0.00 -8.34 -8.34 CaCO3
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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) -117.27 -120.13 -2.86 CH4
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CH4(g) -18.29 -21.15 -2.86 CH4
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CO2(g) -0.01 -1.48 -1.47 CO2
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H2(g) -35.76 -38.91 -3.15 H2
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H2(g) -11.01 -14.16 -3.15 H2
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H2O(g) -1.51 -0.00 1.51 H2O
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O2(g) -11.67 -14.56 -2.89 O2
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O2(g) -61.16 -64.05 -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) = 1.154e-19
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Total alkalinity (eq/kg) = 1.190e-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) = 4.194e-18
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Electrical balance (eq) = 2.795e-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) = -9.549e-19
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Total alkalinity (eq/kg) = -9.683e-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) = -8.388e-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) = 1.739e-19
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Total alkalinity (eq/kg) = 2.234e-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) = -9.549e-19
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Total alkalinity (eq/kg) = -9.683e-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) = -3.321e-16
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Electrical balance (eq) = -3.320e-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) = -4.146e-19
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Total alkalinity (eq/kg) = 1.394e-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) = 6.153e-19
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Total alkalinity (eq/kg) = -1.401e-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) = -7.856e-21
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Total alkalinity (eq/kg) = 1.425e-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) = 3.840e-18
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Electrical balance (eq) = 4.946e-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) = 1.154e-19
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Total alkalinity (eq/kg) = 1.190e-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) = 4.194e-18
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Electrical balance (eq) = 2.795e-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) = 1.154e-19
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Total alkalinity (eq/kg) = 1.190e-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) = 4.194e-18
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Electrical balance (eq) = 2.795e-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) = -9.549e-19
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Total alkalinity (eq/kg) = -9.683e-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) = -8.388e-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) = -9.549e-19
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Total alkalinity (eq/kg) = -9.683e-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) = -3.324e-16
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Electrical balance (eq) = -3.323e-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) = -9.549e-19
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Total alkalinity (eq/kg) = -9.683e-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) = -3.324e-16
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Electrical balance (eq) = -3.323e-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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@ -1363,11 +1363,11 @@ 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) = -8.379e-19
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Total alkalinity (eq/kg) = -1.751e-20
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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) = 1.567e-14
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Electrical balance (eq) = 1.566e-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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@ -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) = 1.746e-18
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Total alkalinity (eq/kg) = 1.808e-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) = 2.099e-18
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Total alkalinity (eq/kg) = 1.949e-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) = 6.257e-18
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Total alkalinity (eq/kg) = 6.722e-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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@ -2531,7 +2531,7 @@ 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) = -1.927e-18
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Total alkalinity (eq/kg) = -2.699e-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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@ -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) = -2.209e-18
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Total alkalinity (eq/kg) = 2.667e-20
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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) = 1.165e-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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4
ex12.sel
4
ex12.sel
@ -28,8 +28,8 @@
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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 5.490209803284e-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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20
ex12a.sel
20
ex12a.sel
@ -19,11 +19,11 @@
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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 4.381717721796e-06 5.063555346724e-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
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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 4.959925523711e-05 -3.731213350981e-05
|
||||
4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596726e-05 -1.979378199420e-05
|
||||
3.5 3.571924631562e-01 3.571924817828e-01 2.364280751303e+01 3.623408283684e+00 4.959925523712e-05 -3.731213350981e-05
|
||||
4.5 5.490209781370e-02 5.490210180420e-02 2.394509789598e+01 1.538555967129e+00 5.006313596727e-05 -1.979378199420e-05
|
||||
5.5 6.484238380348e-03 6.484238983036e-03 2.399351576029e+01 5.556625533113e-01 3.820767165714e-05 -4.068366980652e-06
|
||||
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
|
||||
@ -106,22 +106,22 @@
|
||||
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 9.000873124609e-08 3.939740866215e-05
|
||||
0.5 1.732877230198e+01 1.732877231885e+01 6.671227673617e+00 2.011806700231e+01 9.000873125650e-08 3.939740866212e-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 1.040652365511e-06 5.528630608452e-05
|
||||
1.5 6.876979954453e+00 6.876980022636e+00 1.712301996456e+01 1.296594983180e+01 1.040652365539e-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 3.202792359606e-06 1.472462813059e-05
|
||||
2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030594e+01 5.933464823535e+00
|
||||
2.5 1.835670035272e+00 1.835670093239e+00 2.216432989702e+01 7.375218041862e+00 3.202792359628e-06 1.472462813059e-05
|
||||
2.83333 1.078309641703e+00 1.078309685856e+00 2.292169030595e+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 5.217033543663e-06 -3.888438053035e-06
|
||||
3.5 3.237687663205e-01 3.237687863260e-01 2.367623120832e+01 3.667790505377e+00 5.217033543677e-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 -2.576981223896e-06
|
||||
4.5 3.768529738011e-02 3.768530103390e-02 2.396231469660e+01 1.582979737206e+00 5.639365890136e-06 -2.576981223896e-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 4.456249120802e-06 -5.025353109460e-07
|
||||
5.5 2.918406916536e-03 2.918407313330e-03 2.399708159183e+01 5.894139758476e-01 4.456249120804e-06 -5.025353109460e-07
|
||||
5.83333 1.138704483513e-03 1.138704654055e-03 2.399886129476e+01 4.099947290007e-01
|
||||
6.16667 4.254614091981e-04 4.254614789565e-04 2.399957453813e+01 2.803535790355e-01
|
||||
6.5 1.523110828875e-04 1.523111100786e-04 2.399984768864e+01 1.884251292312e-01 2.700663887622e-06 -4.893787285332e-08
|
||||
|
||||
78
ex14.out
78
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) = 5.752e-14
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 11
|
||||
Electrical balance (eq) = -8.569e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 10
|
||||
Total H = 1.110158e+02
|
||||
Total O = 5.553646e+01
|
||||
|
||||
@ -243,7 +243,7 @@ Using pure phase assemblage 1.
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite 0.00 -8.48 -8.48 1.000e-01 1.020e-01 1.982e-03
|
||||
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04
|
||||
Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -7.679e-04
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
@ -267,8 +267,8 @@ 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) = 6.357e-14
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Electrical balance (eq) = -8.569e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 4
|
||||
Total H = 1.110158e+02
|
||||
Total O = 5.553513e+01
|
||||
@ -366,7 +366,7 @@ S(6) 4.725e-03
|
||||
CH4(g) -140.18 -143.04 -2.86 CH4
|
||||
Claudetite -61.36 -62.70 -1.34 As2O3
|
||||
CO2(g) -0.78 -2.24 -1.47 CO2
|
||||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
|
||||
Epsomite -3.10 -5.24 -2.14 MgSO4:7H2O
|
||||
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
|
||||
@ -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) = 8.170e-16
|
||||
Electrical balance (eq) = 8.172e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 9
|
||||
Total H = 1.110125e+02
|
||||
@ -621,9 +621,9 @@ Using pure phase assemblage 0.
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04
|
||||
Calcite 0.00 -8.48 -8.48 1.000e-01 9.966e-02 -3.443e-04
|
||||
CO2(g) -1.50 -2.97 -1.47 1.000e+01 9.996e+00 -4.067e-03
|
||||
Dolomite -0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03
|
||||
Dolomite 0.00 -17.09 -17.09 1.600e+00 1.599e+00 -1.349e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
@ -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) = 2.226e-15
|
||||
Electrical balance (eq) = 2.211e-15
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 9
|
||||
Total H = 1.110125e+02
|
||||
@ -721,10 +721,10 @@ S(6) 2.351e-04
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Artinite -7.17 2.43 9.60 MgCO3:Mg(OH)2:3H2O
|
||||
Brucite -5.80 11.04 16.84 Mg(OH)2
|
||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -140.69 -143.55 -2.86 CH4
|
||||
CO2(g) -1.50 -2.97 -1.47 CO2
|
||||
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
|
||||
Epsomite -4.83 -6.97 -2.14 MgSO4:7H2O
|
||||
Gypsum -2.26 -6.84 -4.58 CaSO4:2H2O
|
||||
@ -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 = 24
|
||||
Iterations = 23
|
||||
Total H = 1.110124e+02
|
||||
Total O = 5.552983e+01
|
||||
|
||||
@ -1242,8 +1242,8 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.00 -8.48 -8.48 7.030e-03 6.028e-03 -1.002e-03
|
||||
Dolomite -0.00 -17.09 -17.09 1.573e+00 1.573e+00 1.267e-05
|
||||
Calcite 0.00 -8.48 -8.48 7.030e-03 6.028e-03 -1.002e-03
|
||||
Dolomite 0.00 -17.09 -17.09 1.573e+00 1.573e+00 1.267e-05
|
||||
|
||||
------------------------------Surface composition------------------------------
|
||||
|
||||
@ -1403,11 +1403,11 @@ S(6) 2.318e-04
|
||||
As_native -86.66 -99.19 -12.53 As
|
||||
Brucite -4.81 12.03 16.84 Mg(OH)2
|
||||
Ca3(AsO4)2:4w -17.68 -36.58 -18.91 Ca3(AsO4)2:4H2O
|
||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -141.69 -144.55 -2.86 CH4
|
||||
Claudetite -73.30 -74.64 -1.34 As2O3
|
||||
CO2(g) -2.50 -3.96 -1.47 CO2
|
||||
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
|
||||
Epsomite -5.99 -8.13 -2.14 MgSO4:7H2O
|
||||
Gypsum -3.42 -8.00 -4.58 CaSO4:2H2O
|
||||
@ -1465,7 +1465,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
|
||||
Dolomite -0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04
|
||||
Dolomite 0.00 -17.09 -17.09 1.568e+00 1.568e+00 -3.004e-04
|
||||
|
||||
------------------------------Surface composition------------------------------
|
||||
|
||||
@ -1503,10 +1503,10 @@ X 1.000e+00 mol
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
CaX2 2.972e-01 5.944e-01 5.944e-01 -0.000
|
||||
MgX2 1.475e-01 2.950e-01 2.950e-01 -0.000
|
||||
NaX 1.106e-01 1.106e-01 1.106e-01 -0.000
|
||||
HX 4.756e-06 4.756e-06 4.756e-06 -0.000
|
||||
CaX2 2.972e-01 5.944e-01 5.944e-01 0.000
|
||||
MgX2 1.475e-01 2.950e-01 2.950e-01 0.000
|
||||
NaX 1.106e-01 1.106e-01 1.106e-01 0.000
|
||||
HX 4.756e-06 4.756e-06 4.756e-06 0.000
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
@ -1532,7 +1532,7 @@ X 1.000e+00 mol
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -6.390e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.41
|
||||
Iterations = 13
|
||||
Iterations = 12
|
||||
Total H = 1.110123e+02
|
||||
Total O = 5.552664e+01
|
||||
|
||||
@ -1629,7 +1629,7 @@ S(6) 2.072e-04
|
||||
CH4(g) -141.16 -144.02 -2.86 CH4
|
||||
Claudetite -73.01 -74.35 -1.34 As2O3
|
||||
CO2(g) -1.96 -3.43 -1.47 CO2
|
||||
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
|
||||
Epsomite -5.44 -7.58 -2.14 MgSO4:7H2O
|
||||
Gypsum -2.89 -7.47 -4.58 CaSO4:2H2O
|
||||
@ -1909,7 +1909,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00
|
||||
Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.153e-06
|
||||
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.153e-06
|
||||
|
||||
------------------------------Surface composition------------------------------
|
||||
|
||||
@ -2073,7 +2073,7 @@ S(6) 2.190e-04
|
||||
CH4(g) -140.71 -143.57 -2.86 CH4
|
||||
Claudetite -72.28 -73.62 -1.34 As2O3
|
||||
CO2(g) -1.51 -2.98 -1.47 CO2
|
||||
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
|
||||
Epsomite -4.86 -7.00 -2.14 MgSO4:7H2O
|
||||
Gypsum -2.33 -6.91 -4.58 CaSO4:2H2O
|
||||
@ -2131,7 +2131,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.02 -8.50 -8.48 0.000e+00 0 0.000e+00
|
||||
Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 2.132e-06
|
||||
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 2.132e-06
|
||||
|
||||
------------------------------Surface composition------------------------------
|
||||
|
||||
@ -2295,7 +2295,7 @@ S(6) 2.323e-04
|
||||
CH4(g) -140.70 -143.56 -2.86 CH4
|
||||
Claudetite -72.22 -73.56 -1.34 As2O3
|
||||
CO2(g) -1.50 -2.97 -1.47 CO2
|
||||
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
|
||||
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
|
||||
Gypsum -2.28 -6.86 -4.58 CaSO4:2H2O
|
||||
@ -2613,10 +2613,10 @@ X 1.000e+00 mol
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
CaX2 3.337e-01 6.675e-01 6.675e-01 0.000
|
||||
MgX2 1.657e-01 3.315e-01 3.315e-01 0.000
|
||||
NaX 1.062e-03 1.062e-03 1.062e-03 0.000
|
||||
HX 8.606e-06 8.606e-06 8.606e-06 0.000
|
||||
CaX2 3.337e-01 6.675e-01 6.675e-01 -0.000
|
||||
MgX2 1.657e-01 3.315e-01 3.315e-01 -0.000
|
||||
NaX 1.062e-03 1.062e-03 1.062e-03 -0.000
|
||||
HX 8.606e-06 8.606e-06 8.606e-06 -0.000
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
@ -2797,7 +2797,7 @@ Using pure phase assemblage 1. Pure-phase assemblage after simulation 5.
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.01 -8.49 -8.48 0.000e+00 0 0.000e+00
|
||||
Dolomite -0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.046e-06
|
||||
Dolomite 0.00 -17.09 -17.09 1.565e+00 1.565e+00 1.046e-06
|
||||
|
||||
------------------------------Surface composition------------------------------
|
||||
|
||||
@ -2835,10 +2835,10 @@ X 1.000e+00 mol
|
||||
Equiv- Equivalent Log
|
||||
Species Moles alents Fraction Gamma
|
||||
|
||||
CaX2 3.346e-01 6.693e-01 6.693e-01 -0.000
|
||||
MgX2 1.648e-01 3.297e-01 3.297e-01 -0.000
|
||||
NaX 1.058e-03 1.058e-03 1.058e-03 -0.000
|
||||
HX 8.599e-06 8.599e-06 8.599e-06 -0.000
|
||||
CaX2 3.346e-01 6.693e-01 6.693e-01 0.000
|
||||
MgX2 1.648e-01 3.297e-01 3.297e-01 0.000
|
||||
NaX 1.058e-03 1.058e-03 1.058e-03 0.000
|
||||
HX 8.599e-06 8.599e-06 8.599e-06 0.000
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
@ -2961,7 +2961,7 @@ S(6) 2.351e-04
|
||||
CH4(g) -140.69 -143.55 -2.86 CH4
|
||||
Claudetite -72.22 -73.56 -1.34 As2O3
|
||||
CO2(g) -1.50 -2.97 -1.47 CO2
|
||||
Dolomite -0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite 0.00 -17.09 -17.09 CaMg(CO3)2
|
||||
Dolomite(d) -0.55 -17.09 -16.54 CaMg(CO3)2
|
||||
Epsomite -4.82 -6.96 -2.14 MgSO4:7H2O
|
||||
Gypsum -2.27 -6.85 -4.58 CaSO4:2H2O
|
||||
|
||||
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 10.6858 25.000 -0.2197 0.0000
|
||||
1 react 1 -99 0 2 7.05329 10.617 26.000 -0.2157 0.0000
|
||||
1 react 1 -99 0 3 7.03993 10.5472 27.000 -0.2115 0.0000
|
||||
1 react 1 -99 0 4 7.02667 10.4794 28.000 -0.2071 0.0000
|
||||
1 react 1 -99 0 5 7.01353 10.4117 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 10.2775 31.000 -0.1928 -0.0000
|
||||
1 react 1 -99 0 8 6.97482 10.2103 32.000 -0.1877 -0.0000
|
||||
1 react 1 -99 0 9 6.96217 10.145 33.000 -0.1824 -0.0000
|
||||
1 react 1 -99 0 10 6.94965 10.0785 34.000 -0.1769 -0.0000
|
||||
1 react 1 -99 0 11 6.93726 10.0135 35.000 -0.1713 0.0000
|
||||
1 react 1 -99 0 12 6.925 9.99473 36.000 -0.1655 -0.0000
|
||||
1 react 1 -99 0 13 6.91288 9.88243 37.000 -0.1595 0.0000
|
||||
1 react 1 -99 0 14 6.90089 9.81844 38.000 -0.1533 0.0000
|
||||
1 react 1 -99 0 15 6.88905 9.75471 39.000 -0.1470 0.0000
|
||||
1 react 1 -99 0 16 6.87734 9.69283 40.000 -0.1406 0.0000
|
||||
1 react 1 -99 0 17 6.86578 9.62943 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 9.50263 43.000 -0.1203 0.0000
|
||||
1 react 1 -99 0 20 6.83193 9.44218 44.000 -0.1132 0.0000
|
||||
1 react 1 -99 0 21 6.82093 9.37807 45.000 -0.1060 0.0000
|
||||
1 react 1 -99 0 22 6.81008 9.3161 46.000 -0.0986 0.0000
|
||||
1 react 1 -99 0 23 6.79936 9.25527 47.000 -0.0911 -0.0000
|
||||
1 react 1 -99 0 24 6.78879 9.19391 48.000 -0.0835 0.0000
|
||||
1 react 1 -99 0 25 6.77836 9.13562 49.000 -0.0757 0.0000
|
||||
1 react 1 -99 0 26 6.76807 9.0712 50.000 -0.0678 -0.0000
|
||||
1 react 1 -99 0 27 6.75793 9.05929 51.000 -0.0597 -0.0000
|
||||
1 react 1 -99 0 28 6.74792 8.95706 52.000 -0.0515 -0.0000
|
||||
1 react 1 -99 0 29 6.73806 8.89261 53.000 -0.0432 -0.0000
|
||||
1 react 1 -99 0 30 6.72833 8.8336 54.000 -0.0347 -0.0000
|
||||
1 react 1 -99 0 31 6.71874 8.77231 55.000 -0.0261 0.0000
|
||||
1 react 1 -99 0 32 6.7093 8.7167 56.000 -0.0174 0.0000
|
||||
1 react 1 -99 0 33 6.69999 8.65733 57.000 -0.0085 -0.0000
|
||||
1 react 1 -99 0 34 6.69076 8.63821 58.000 0.0000 -0.0004
|
||||
1 react 1 -99 0 35 6.68054 8.53262 59.000 0.0000 -0.0095
|
||||
1 react 1 -99 0 36 6.67043 8.47682 60.000 0.0000 -0.0187
|
||||
1 react 1 -99 0 37 6.66041 8.42234 61.000 0.0000 -0.0280
|
||||
1 react 1 -99 0 38 6.65049 8.3646 62.000 0.0000 -0.0375
|
||||
1 react 1 -99 0 39 6.64066 8.30921 63.000 0.0000 -0.0471
|
||||
1 react 1 -99 0 40 6.63093 8.25416 64.000 0.0000 -0.0567
|
||||
1 react 1 -99 0 41 6.62129 8.20938 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 8.09128 67.000 0.0000 -0.0864
|
||||
1 react 1 -99 0 44 6.59294 8.03756 68.000 0.0000 -0.0966
|
||||
1 react 1 -99 0 45 6.58367 7.98352 69.000 0.0000 -0.1068
|
||||
1 react 1 -99 0 46 6.57449 7.93078 70.000 0.0000 -0.1171
|
||||
1 react 1 -99 0 47 6.5654 7.87695 71.000 0.0000 -0.1276
|
||||
1 react 1 -99 0 48 6.55641 7.82417 72.000 0.0000 -0.1381
|
||||
1 react 1 -99 0 49 6.5475 7.76932 73.000 0.0000 -0.1488
|
||||
1 react 1 -99 0 50 6.53867 7.71675 74.000 0.0000 -0.1595
|
||||
1 react 1 -99 0 51 6.52994 7.66439 75.000 0.0000 -0.1704
|
||||
1 react 1 -99 0 2 7.05329 10.6155 26.000 -0.2157 0.0000
|
||||
1 react 1 -99 0 3 7.03993 10.5473 27.000 -0.2115 0.0000
|
||||
1 react 1 -99 0 4 7.02667 10.479 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 10.3531 30.000 -0.1977 0.0000
|
||||
1 react 1 -99 0 7 6.9876 10.277 31.000 -0.1928 0.0000
|
||||
1 react 1 -99 0 8 6.97482 10.211 32.000 -0.1877 0.0000
|
||||
1 react 1 -99 0 9 6.96217 10.1593 33.000 -0.1824 0.0000
|
||||
1 react 1 -99 0 10 6.94965 10.0787 34.000 -0.1769 0.0000
|
||||
1 react 1 -99 0 11 6.93726 10.0129 35.000 -0.1713 0.0000
|
||||
1 react 1 -99 0 12 6.925 9.94594 36.000 -0.1655 0.0000
|
||||
1 react 1 -99 0 13 6.91288 9.88128 37.000 -0.1595 0.0000
|
||||
1 react 1 -99 0 14 6.90089 9.81975 38.000 -0.1533 0.0000
|
||||
1 react 1 -99 0 15 6.88905 9.75606 39.000 -0.1470 0.0000
|
||||
1 react 1 -99 0 16 6.87734 9.69196 40.000 -0.1406 0.0000
|
||||
1 react 1 -99 0 17 6.86578 9.62794 41.000 -0.1340 0.0000
|
||||
1 react 1 -99 0 18 6.85435 9.56616 42.000 -0.1272 0.0000
|
||||
1 react 1 -99 0 19 6.84307 9.50355 43.000 -0.1203 0.0000
|
||||
1 react 1 -99 0 20 6.83193 9.4423 44.000 -0.1132 0.0000
|
||||
1 react 1 -99 0 21 6.82093 9.37831 45.000 -0.1060 0.0000
|
||||
1 react 1 -99 0 22 6.81008 9.31672 46.000 -0.0986 0.0000
|
||||
1 react 1 -99 0 23 6.79936 9.25581 47.000 -0.0911 0.0000
|
||||
1 react 1 -99 0 24 6.78879 9.1924 48.000 -0.0835 0.0000
|
||||
1 react 1 -99 0 25 6.77836 9.13485 49.000 -0.0757 0.0000
|
||||
1 react 1 -99 0 26 6.76807 9.07067 50.000 -0.0678 -0.0000
|
||||
1 react 1 -99 0 27 6.75793 9.05925 51.000 -0.0597 0.0000
|
||||
1 react 1 -99 0 28 6.74792 8.95141 52.000 -0.0515 0.0000
|
||||
1 react 1 -99 0 29 6.73806 8.89087 53.000 -0.0432 0.0000
|
||||
1 react 1 -99 0 30 6.72833 8.83433 54.000 -0.0347 0.0000
|
||||
1 react 1 -99 0 31 6.71874 8.77215 55.000 -0.0261 0.0000
|
||||
1 react 1 -99 0 32 6.7093 8.71818 56.000 -0.0174 0.0000
|
||||
1 react 1 -99 0 33 6.69999 8.65591 57.000 -0.0085 0.0000
|
||||
1 react 1 -99 0 34 6.69076 8.58957 58.000 0.0000 -0.0004
|
||||
1 react 1 -99 0 35 6.68054 8.53303 59.000 0.0000 -0.0095
|
||||
1 react 1 -99 0 36 6.67043 8.47664 60.000 0.0000 -0.0187
|
||||
1 react 1 -99 0 37 6.66041 8.33597 61.000 0.0000 -0.0280
|
||||
1 react 1 -99 0 38 6.65049 8.41299 62.000 0.0000 -0.0375
|
||||
1 react 1 -99 0 39 6.64066 8.22111 63.000 0.0000 -0.0471
|
||||
1 react 1 -99 0 40 6.63093 8.2535 64.000 0.0000 -0.0567
|
||||
1 react 1 -99 0 41 6.62129 8.20798 65.000 0.0000 -0.0665
|
||||
1 react 1 -99 0 42 6.61175 8.19266 66.000 0.0000 -0.0764
|
||||
1 react 1 -99 0 43 6.6023 8.09275 67.000 0.0000 -0.0864
|
||||
1 react 1 -99 0 44 6.59294 8.03805 68.000 0.0000 -0.0966
|
||||
1 react 1 -99 0 45 6.58367 7.98453 69.000 0.0000 -0.1068
|
||||
1 react 1 -99 0 46 6.57449 7.93086 70.000 0.0000 -0.1171
|
||||
1 react 1 -99 0 47 6.5654 7.87645 71.000 0.0000 -0.1276
|
||||
1 react 1 -99 0 48 6.55641 7.82366 72.000 0.0000 -0.1381
|
||||
1 react 1 -99 0 49 6.5475 7.76887 73.000 0.0000 -0.1488
|
||||
1 react 1 -99 0 50 6.53867 7.7171 74.000 0.0000 -0.1595
|
||||
1 react 1 -99 0 51 6.52994 7.66742 75.000 0.0000 -0.1704
|
||||
|
||||
110
ex3.out
110
ex3.out
@ -100,7 +100,7 @@ Using pure phase assemblage 1.
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 9.998e+00 -1.646e-03
|
||||
CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
@ -113,7 +113,7 @@ CO2(g) -2.00 -3.47 -1.47 1.000e+01 9.998e+00 -1.976e-03
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.297 Charge balance
|
||||
pe = -0.984 Adjusted to redox equilibrium
|
||||
pe = -0.986 Adjusted to redox equilibrium
|
||||
Specific Conductance (uS/cm, 25 oC) = 306
|
||||
Density (g/cm3) = 0.99726
|
||||
Activity of water = 1.000
|
||||
@ -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) 2.651e-30
|
||||
CH4 2.651e-30 2.654e-30 -29.577 -29.576 0.000
|
||||
C(-4) 2.751e-30
|
||||
CH4 2.751e-30 2.754e-30 -29.561 -29.560 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
|
||||
@ -149,22 +149,22 @@ 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) 3.357e-16
|
||||
H2 1.678e-16 1.680e-16 -15.775 -15.775 0.000
|
||||
H(0) 3.388e-16
|
||||
H2 1.694e-16 1.696e-16 -15.771 -15.771 0.000
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -60.831 -60.831 0.000
|
||||
O2 0.000e+00 0.000e+00 -60.839 -60.839 0.000
|
||||
|
||||
------------------------------Saturation indices-------------------------------
|
||||
|
||||
Phase SI log IAP log KT
|
||||
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -26.72 -29.58 -2.86 CH4
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -26.70 -29.56 -2.86 CH4
|
||||
CO2(g) -2.00 -3.47 -1.47 CO2
|
||||
H2(g) -12.62 -15.77 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
O2(g) -57.94 -60.83 -2.89 O2
|
||||
O2(g) -57.95 -60.84 -2.89 O2
|
||||
|
||||
------------------
|
||||
End of simulation.
|
||||
@ -364,7 +364,7 @@ Mixture 1.
|
||||
----------------------------Description of solution----------------------------
|
||||
|
||||
pH = 7.351 Charge balance
|
||||
pe = -1.714 Adjusted to redox equilibrium
|
||||
pe = -1.716 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) 3.812e-25
|
||||
CH4 3.812e-25 4.000e-25 -24.419 -24.398 0.021
|
||||
C(-4) 3.938e-25
|
||||
CH4 3.938e-25 4.131e-25 -24.405 -24.384 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) 7.189e-15
|
||||
H2 3.595e-15 3.771e-15 -14.444 -14.423 0.021
|
||||
H(0) 7.248e-15
|
||||
H2 3.624e-15 3.802e-15 -14.441 -14.420 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 -63.559 -63.538 0.021
|
||||
S(-2) 4.652e-22
|
||||
HS- 3.688e-22 2.595e-22 -21.433 -21.586 -0.153
|
||||
H2S 9.647e-23 1.012e-22 -22.016 -21.995 0.021
|
||||
S-2 2.391e-27 7.028e-28 -26.621 -27.153 -0.532
|
||||
O2 0.000e+00 0.000e+00 -63.566 -63.545 0.021
|
||||
S(-2) 4.806e-22
|
||||
HS- 3.809e-22 2.681e-22 -21.419 -21.572 -0.153
|
||||
H2S 9.965e-23 1.046e-22 -22.002 -21.981 0.021
|
||||
S-2 2.470e-27 7.259e-28 -26.607 -27.139 -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) -21.54 -24.40 -2.86 CH4
|
||||
CH4(g) -21.52 -24.38 -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) -21.00 -21.99 -1.00 H2S
|
||||
H2S(g) -20.98 -21.98 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.65 -63.54 -2.89 O2
|
||||
O2(g) -60.65 -63.55 -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 -15.60 -10.72 4.88 S
|
||||
Sulfur -15.59 -10.71 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 = -1.424 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) 6.656e-25
|
||||
CH4 6.656e-25 6.984e-25 -24.177 -24.156 0.021
|
||||
C(-4) 7.314e-25
|
||||
CH4 7.314e-25 7.675e-25 -24.136 -24.115 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) 7.161e-15
|
||||
H2 3.580e-15 3.757e-15 -14.446 -14.425 0.021
|
||||
H(0) 7.332e-15
|
||||
H2 3.666e-15 3.846e-15 -14.436 -14.415 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
|
||||
@ -586,11 +586,11 @@ Na 1.456e-01
|
||||
NaCO3- 2.546e-06 1.897e-06 -5.594 -5.722 -0.128
|
||||
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) 1.106e-21
|
||||
HS- 7.296e-22 5.135e-22 -21.137 -21.289 -0.153
|
||||
H2S 3.760e-22 3.945e-22 -21.425 -21.404 0.021
|
||||
S-2 2.401e-27 7.057e-28 -26.620 -27.151 -0.532
|
||||
O2 0.000e+00 0.000e+00 -63.576 -63.555 0.021
|
||||
S(-2) 1.215e-21
|
||||
HS- 8.018e-22 5.643e-22 -21.096 -21.249 -0.153
|
||||
H2S 4.132e-22 4.336e-22 -21.384 -21.363 0.021
|
||||
S-2 2.639e-27 7.755e-28 -26.579 -27.110 -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
|
||||
@ -611,22 +611,22 @@ 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) -21.30 -24.16 -2.86 CH4
|
||||
CH4(g) -21.25 -24.11 -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) -11.28 -14.43 -3.15 H2
|
||||
H2(g) -11.26 -14.41 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -20.41 -21.40 -1.00 H2S
|
||||
H2S(g) -20.37 -21.36 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.64 -63.53 -2.89 O2
|
||||
O2(g) -60.66 -63.56 -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
|
||||
SiO2(a) -1.92 -4.63 -2.71 SiO2
|
||||
Sulfur -15.01 -10.13 4.88 S
|
||||
Sulfur -14.98 -10.10 4.88 S
|
||||
Talc -5.36 16.04 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
------------------
|
||||
@ -662,7 +662,7 @@ Using pure phase assemblage 2.
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -3.992e-05
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
@ -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 = -1.809 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) 3.147e-25
|
||||
CH4 3.147e-25 3.302e-25 -24.502 -24.481 0.021
|
||||
C(-4) 3.391e-25
|
||||
CH4 3.391e-25 3.558e-25 -24.470 -24.449 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) 7.185e-15
|
||||
H2 3.592e-15 3.769e-15 -14.445 -14.424 0.021
|
||||
H(0) 7.320e-15
|
||||
H2 3.660e-15 3.840e-15 -14.437 -14.416 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 -63.559 -63.538 0.021
|
||||
S(-2) 3.609e-22
|
||||
HS- 2.978e-22 2.096e-22 -21.526 -21.679 -0.153
|
||||
H2S 6.308e-23 6.619e-23 -22.200 -22.179 0.021
|
||||
S-2 2.385e-27 7.009e-28 -26.622 -27.154 -0.532
|
||||
O2 0.000e+00 0.000e+00 -63.575 -63.554 0.021
|
||||
S(-2) 3.888e-22
|
||||
HS- 3.209e-22 2.258e-22 -21.494 -21.646 -0.153
|
||||
H2S 6.796e-23 7.131e-23 -22.168 -22.147 0.021
|
||||
S-2 2.570e-27 7.551e-28 -26.590 -27.122 -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
|
||||
@ -767,8 +767,8 @@ Si 2.215e-05
|
||||
|
||||
Anhydrite -1.34 -5.70 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -21.62 -24.48 -2.86 CH4
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -21.59 -24.45 -2.86 CH4
|
||||
Chalcedony -1.08 -4.63 -3.55 SiO2
|
||||
Chrysotile -3.73 28.47 32.20 Mg3Si2O5(OH)4
|
||||
CO2(g) -2.31 -3.78 -1.47 CO2
|
||||
@ -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) -21.15 -22.15 -1.00 H2S
|
||||
Halite -3.47 -1.89 1.58 NaCl
|
||||
O2(g) -60.65 -63.54 -2.89 O2
|
||||
O2(g) -60.66 -63.55 -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 -15.76 -10.88 4.88 S
|
||||
Talc -2.19 19.21 21.40 Mg3Si4O10(OH)2
|
||||
|
||||
------------------
|
||||
|
||||
28
ex5.out
28
ex5.out
@ -128,7 +128,7 @@ Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 1.000e+01 -4.934e-04
|
||||
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 -4.870e-04
|
||||
Goethite -0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.105e-08
|
||||
Gypsum -6.13 -10.71 -4.58 0.000e+00 0 0.000e+00
|
||||
@ -233,7 +233,7 @@ S(6) 6.057e-08
|
||||
|
||||
Anhydrite -6.35 -10.71 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -4.41 -7.27 -2.86 CH4
|
||||
CO2(g) -3.50 -4.97 -1.47 CO2
|
||||
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
|
||||
@ -278,11 +278,11 @@ Reaction 1. Irreversible reaction defined in simulation 1.
|
||||
Moles in assemblage
|
||||
Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite -0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 9.999e+00 -9.277e-04
|
||||
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 1.418e-04
|
||||
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 2.667e-04
|
||||
Gypsum -2.02 -6.60 -4.58 0.000e+00 0 0.000e+00
|
||||
Pyrite -0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
|
||||
Pyrite 0.00 -18.48 -18.48 1.000e+01 1.000e+01 -2.667e-04
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
@ -404,7 +404,7 @@ S(6) 5.333e-04
|
||||
|
||||
Anhydrite -2.24 -6.60 -4.36 CaSO4
|
||||
Aragonite -0.14 -8.48 -8.34 CaCO3
|
||||
Calcite -0.00 -8.48 -8.48 CaCO3
|
||||
Calcite 0.00 -8.48 -8.48 CaCO3
|
||||
CH4(g) -8.79 -11.65 -2.86 CH4
|
||||
CO2(g) -3.50 -4.97 -1.47 CO2
|
||||
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
|
||||
@ -419,7 +419,7 @@ S(6) 5.333e-04
|
||||
Mackinawite -4.41 -9.06 -4.65 FeS
|
||||
Melanterite -9.42 -11.63 -2.21 FeSO4:7H2O
|
||||
O2(g) -67.65 -70.54 -2.89 O2
|
||||
Pyrite -0.00 -18.48 -18.48 FeS2
|
||||
Pyrite 0.00 -18.48 -18.48 FeS2
|
||||
Siderite -2.62 -13.51 -10.89 FeCO3
|
||||
Sulfur -7.36 -2.48 4.88 S
|
||||
|
||||
@ -454,7 +454,7 @@ Calcite 0.00 -8.48 -8.48 1.000e+01 9.997e+00 -2.937e-03
|
||||
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.000e+01 2.395e-03
|
||||
Goethite 0.00 -1.00 -1.00 1.000e+01 1.000e+01 1.333e-03
|
||||
Gypsum -1.06 -5.64 -4.58 0.000e+00 0 0.000e+00
|
||||
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
|
||||
Pyrite 0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
|
||||
@ -481,7 +481,7 @@ Pyrite -0.00 -18.48 -18.48 1.000e+01 9.999e+00 -1.333e-03
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.082e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 26
|
||||
Iterations = 25
|
||||
Total H = 1.110111e+02
|
||||
Total O = 5.551757e+01
|
||||
|
||||
@ -591,7 +591,7 @@ S(6) 2.667e-03
|
||||
Mackinawite -4.60 -9.25 -4.65 FeS
|
||||
Melanterite -8.60 -10.80 -2.21 FeSO4:7H2O
|
||||
O2(g) -67.14 -70.03 -2.89 O2
|
||||
Pyrite -0.00 -18.48 -18.48 FeS2
|
||||
Pyrite 0.00 -18.48 -18.48 FeS2
|
||||
Siderite -2.75 -13.64 -10.89 FeCO3
|
||||
Sulfur -7.17 -2.29 4.88 S
|
||||
|
||||
@ -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 = 25
|
||||
Total H = 1.110098e+02
|
||||
Total O = 5.552735e+01
|
||||
|
||||
@ -796,8 +796,8 @@ Phase SI log IAP log KT Initial Final Delta
|
||||
|
||||
Calcite 0.00 -8.48 -8.48 1.000e+01 9.973e+00 -2.684e-02
|
||||
CO2(g) -3.50 -4.97 -1.47 1.000e+01 1.003e+01 2.649e-02
|
||||
Goethite -0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02
|
||||
Gypsum -0.00 -4.58 -4.58 0.000e+00 9.002e-03 9.002e-03
|
||||
Goethite 0.00 -1.00 -1.00 1.000e+01 1.001e+01 1.333e-02
|
||||
Gypsum 0.00 -4.58 -4.58 0.000e+00 9.002e-03 9.002e-03
|
||||
Pyrite -0.00 -18.48 -18.48 1.000e+01 9.987e+00 -1.333e-02
|
||||
|
||||
-----------------------------Solution composition------------------------------
|
||||
@ -925,8 +925,8 @@ S(6) 1.767e-02
|
||||
CO2(g) -3.50 -4.97 -1.47 CO2
|
||||
Fe(OH)3(a) -5.89 -1.00 4.89 Fe(OH)3
|
||||
FeS(ppt) -5.54 -9.46 -3.92 FeS
|
||||
Goethite -0.00 -1.00 -1.00 FeOOH
|
||||
Gypsum -0.00 -4.58 -4.58 CaSO4:2H2O
|
||||
Goethite 0.00 -1.00 -1.00 FeOOH
|
||||
Gypsum 0.00 -4.58 -4.58 CaSO4:2H2O
|
||||
H2(g) -8.31 -11.46 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
H2S(g) -9.39 -10.39 -1.00 H2S
|
||||
|
||||
2
ex5.sel
2
ex5.sel
@ -4,4 +4,4 @@
|
||||
1 react 1 -99 0 2 8.17103 -4.28707 5.0000e-04 9.9997e+00 -2.6667e-04 1.0000e+01 2.6666e-04 9.9991e+00 -9.2766e-04 1.0000e+01 1.4180e-04 0.0000e+00 0.0000e+00 -2.0202
|
||||
1 react 1 -99 0 3 7.98207 -3.97043 2.5000e-03 9.9987e+00 -1.3333e-03 1.0001e+01 1.3333e-03 9.9971e+00 -2.9374e-03 1.0002e+01 2.3951e-03 0.0000e+00 0.0000e+00 -1.0629
|
||||
1 react 1 -99 0 4 7.88418 -3.81741 5.0001e-03 9.9973e+00 -2.6667e-03 1.0003e+01 2.6666e-03 9.9944e+00 -5.5594e-03 1.0005e+01 5.1054e-03 0.0000e+00 0.0000e+00 -0.6499
|
||||
1 react 1 -99 0 5 7.71922 -3.56545 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6841e-02 1.0026e+01 2.6489e-02 9.0018e-03 9.0018e-03 -0.0000
|
||||
1 react 1 -99 0 5 7.71922 -3.56545 2.5011e-02 9.9867e+00 -1.3333e-02 1.0013e+01 1.3333e-02 9.9732e+00 -2.6841e-02 1.0026e+01 2.6489e-02 9.0018e-03 9.0018e-03 0.0000
|
||||
|
||||
40
ex6A-B.sel
40
ex6A-B.sel
@ -1,22 +1,22 @@
|
||||
sim state soln dist_x time step pH pe la_K+ la_H+ la_H4SiO4 Gibbsite d_Gibbsite Kaolinite d_Kaolinite K-mica d_K-mica K-feldspar d_K-feldspar si_Gibbsite si_Kaolinite si_K-mica si_K-feldspar
|
||||
1 i_soln 1 -99 -99 -99 6.99977 4 -1.0000e+03 -6.9998e+00 -1.0000e+03 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -999.9990 -999.9990 -999.9990 -999.9990
|
||||
2 react 1 -99 0 1 7.00609 10.3913 -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 9.18486 -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 8.28844 -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 8.00816 -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 9.04333 -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 -3.25853 -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 -1.25583 -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
|
||||
8 react 1 -99 0 2 7.10578 11.4644 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.8512 -8.6762 -12.6792
|
||||
8 react 1 -99 0 3 7.24112 -1.23087 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.2497 -7.3376 -11.3406
|
||||
8 react 1 -99 0 4 7.45138 -1.59139 -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 -2.00498 -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 9.81121 -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 9.60406 -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 -2.76934 -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 8.9821 -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 -3.37712 -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 8.4742 -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 8.39644 -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 -3.51505 -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 8.43754 -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
|
||||
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
|
||||
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
|
||||
8 react 1 -99 0 2 7.10578 11.2881 -7.0971e+00 -7.1058e+00 -6.6206e+00 4.7135e-08 4.7135e-08 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000 -2.8512 -8.6762 -12.6792
|
||||
8 react 1 -99 0 3 7.24112 11.2405 -6.7961e+00 -7.2411e+00 -6.3199e+00 1.1602e-07 1.1602e-07 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 0.0000e+00 -0.0000 -2.2497 -7.3376 -11.3406
|
||||
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 10.7898 -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 10.6003 -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 9.37763 -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 9.59576 -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 8.9711 -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 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 8.95949 -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
|
||||
|
||||
66
ex7.out
66
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 = -0.664 Adjusted to redox equilibrium
|
||||
pe = -0.659 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) 9.284e-30
|
||||
CH4 9.284e-30 9.300e-30 -29.032 -29.032 0.001
|
||||
C(-4) 8.460e-30
|
||||
CH4 8.460e-30 8.475e-30 -29.073 -29.072 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) 3.442e-16
|
||||
H2 1.721e-16 1.724e-16 -15.764 -15.764 0.001
|
||||
H(0) 3.363e-16
|
||||
H2 1.681e-16 1.684e-16 -15.774 -15.774 0.001
|
||||
O(0) 0.000e+00
|
||||
O2 0.000e+00 0.000e+00 -60.854 -60.853 0.001
|
||||
O2 0.000e+00 0.000e+00 -60.834 -60.833 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) -26.17 -29.03 -2.86 CH4
|
||||
CH4(g) -26.21 -29.07 -2.86 CH4
|
||||
CO2(g) -1.50 -2.97 -1.47 CO2
|
||||
H2(g) -12.61 -15.76 -3.15 H2
|
||||
H2(g) -12.62 -15.77 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
O2(g) -57.96 -60.85 -2.89 O2
|
||||
O2(g) -57.94 -60.83 -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 = 31
|
||||
Iterations = 27
|
||||
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 = 39
|
||||
Iterations = 70
|
||||
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 = 25
|
||||
Iterations = 24
|
||||
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 = 37
|
||||
Iterations = 27
|
||||
Total H = 1.110189e+02
|
||||
Total O = 5.552477e+01
|
||||
|
||||
@ -675,7 +675,7 @@ NH3(g) -7.89 1.292e-08 0.000e+00 3.520e-11 3.520e-11
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 21
|
||||
Iterations = 22
|
||||
Total H = 1.110195e+02
|
||||
Total O = 5.552819e+01
|
||||
|
||||
@ -899,7 +899,7 @@ NH3(g) -7.63 2.343e-08 0.000e+00 4.372e-10 4.372e-10
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 24
|
||||
Iterations = 19
|
||||
Total H = 1.110231e+02
|
||||
Total O = 5.554219e+01
|
||||
|
||||
@ -1011,7 +1011,7 @@ NH3(g) -7.54 2.911e-08 0.000e+00 1.307e-09 1.307e-09
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 20
|
||||
Iterations = 19
|
||||
Total H = 1.110272e+02
|
||||
Total O = 5.555108e+01
|
||||
|
||||
@ -1121,9 +1121,9 @@ 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) = -1.075e-10
|
||||
Electrical balance (eq) = -1.076e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 22
|
||||
Iterations = 20
|
||||
Total H = 1.110340e+02
|
||||
Total O = 5.555897e+01
|
||||
|
||||
@ -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) = -9.496e-11
|
||||
Electrical balance (eq) = -1.026e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 19
|
||||
Iterations = 32
|
||||
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) = -1.076e-10
|
||||
Electrical balance (eq) = -1.077e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 25
|
||||
Iterations = 22
|
||||
Total H = 1.110737e+02
|
||||
Total O = 5.558262e+01
|
||||
|
||||
@ -1459,7 +1459,7 @@ NH3(g) -7.48 3.349e-08 0.000e+00 3.083e-08 3.083e-08
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 35
|
||||
Iterations = 26
|
||||
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) = -1.102e-10
|
||||
Electrical balance (eq) = -1.101e-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) = -1.094e-10
|
||||
Electrical balance (eq) = -1.091e-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) = -1.180e-10
|
||||
Electrical balance (eq) = -1.182e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 8
|
||||
Total H = 1.110133e+02
|
||||
@ -2263,9 +2263,9 @@ NH3(g) -8.23 5.955e-09 0.000e+00 5.476e-09 5.476e-09
|
||||
Total alkalinity (eq/kg) = 5.043e-03
|
||||
Total CO2 (mol/kg) = 5.605e-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 = 8
|
||||
Iterations = 9
|
||||
Total H = 1.110160e+02
|
||||
Total O = 5.552158e+01
|
||||
|
||||
@ -2487,9 +2487,9 @@ NH3(g) -7.92 1.191e-08 0.000e+00 1.096e-08 1.096e-08
|
||||
Total alkalinity (eq/kg) = 5.278e-03
|
||||
Total CO2 (mol/kg) = 7.416e-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 = 15
|
||||
Iterations = 16
|
||||
Total H = 1.110264e+02
|
||||
Total O = 5.552991e+01
|
||||
|
||||
@ -2601,7 +2601,7 @@ NH3(g) -7.77 1.683e-08 0.000e+00 1.547e-08 1.547e-08
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.075e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 14
|
||||
Iterations = 15
|
||||
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) = -3.563e-11
|
||||
Electrical balance (eq) = -1.073e-10
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
|
||||
Iterations = 11
|
||||
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 -26.1715 -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 -26.2119 -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
|
||||
|
||||
98
ex8.out
98
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) = 7.217e-16
|
||||
Electrical balance (eq) = 6.936e-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) = 7.257e-16
|
||||
Electrical balance (eq) = 7.569e-16
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00
|
||||
Iterations = 9
|
||||
Total H = 1.110124e+02
|
||||
@ -414,7 +414,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -9.671e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
|
||||
Iterations = 17
|
||||
Iterations = 16
|
||||
Total H = 1.110122e+02
|
||||
Total O = 5.580611e+01
|
||||
|
||||
@ -946,7 +946,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -4.650e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.02
|
||||
Iterations = 14
|
||||
Iterations = 15
|
||||
Total H = 1.110123e+02
|
||||
Total O = 5.580617e+01
|
||||
|
||||
@ -2143,7 +2143,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -9.693e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.05
|
||||
Iterations = 21
|
||||
Iterations = 22
|
||||
Total H = 1.110122e+02
|
||||
Total O = 5.580611e+01
|
||||
|
||||
@ -2409,7 +2409,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -6.973e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.03
|
||||
Iterations = 21
|
||||
Iterations = 23
|
||||
Total H = 1.110123e+02
|
||||
Total O = 5.580615e+01
|
||||
|
||||
@ -2426,8 +2426,8 @@ H(0) 0.000e+00
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -53.313 -53.441 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.945 -56.935 0.010
|
||||
N(0) 5.754e-07
|
||||
N2 2.877e-07 2.944e-07 -6.541 -6.531 0.010
|
||||
N(0) 5.753e-07
|
||||
N2 2.876e-07 2.943e-07 -6.541 -6.531 0.010
|
||||
N(3) 3.950e-13
|
||||
NO2- 3.950e-13 2.977e-13 -12.403 -12.526 -0.123
|
||||
N(5) 1.000e-01
|
||||
@ -2436,7 +2436,7 @@ Na 9.973e-02
|
||||
Na+ 9.973e-02 7.808e-02 -1.001 -1.107 -0.106
|
||||
NaOH 2.825e-10 2.891e-10 -9.549 -9.539 0.010
|
||||
O(0) 1.438e-06
|
||||
O2 7.190e-07 7.358e-07 -6.143 -6.133 0.010
|
||||
O2 7.191e-07 7.358e-07 -6.143 -6.133 0.010
|
||||
Zn 9.698e-05
|
||||
Zn+2 9.695e-05 3.651e-05 -4.013 -4.438 -0.424
|
||||
ZnOH+ 2.871e-08 2.243e-08 -7.542 -7.649 -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
|
||||
@ -3074,7 +3074,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -2.821e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
|
||||
Iterations = 24
|
||||
Iterations = 22
|
||||
Total H = 1.110125e+02
|
||||
Total O = 5.580624e+01
|
||||
|
||||
@ -3090,18 +3090,18 @@ H(0) 0.000e+00
|
||||
H2 0.000e+00 0.000e+00 -42.778 -42.768 0.010
|
||||
N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -54.384 -54.512 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.767 -56.757 0.010
|
||||
N(0) 1.111e-07
|
||||
N2 5.553e-08 5.683e-08 -7.255 -7.245 0.010
|
||||
N(3) 8.990e-13
|
||||
NO2- 8.990e-13 6.775e-13 -12.046 -12.169 -0.123
|
||||
NH3 0.000e+00 0.000e+00 -56.766 -56.756 0.010
|
||||
N(0) 1.112e-07
|
||||
N2 5.561e-08 5.691e-08 -7.255 -7.245 0.010
|
||||
N(3) 8.992e-13
|
||||
NO2- 8.992e-13 6.777e-13 -12.046 -12.169 -0.123
|
||||
N(5) 1.000e-01
|
||||
NO3- 1.000e-01 7.536e-02 -1.000 -1.123 -0.123
|
||||
Na 9.982e-02
|
||||
Na+ 9.982e-02 7.815e-02 -1.001 -1.107 -0.106
|
||||
NaOH 5.028e-09 5.146e-09 -8.299 -8.289 0.010
|
||||
O(0) 2.777e-07
|
||||
O2 1.388e-07 1.421e-07 -6.858 -6.848 0.010
|
||||
O(0) 2.775e-07
|
||||
O2 1.388e-07 1.420e-07 -6.858 -6.848 0.010
|
||||
Zn 7.501e-05
|
||||
Zn+2 7.458e-05 2.808e-05 -4.127 -4.552 -0.424
|
||||
ZnOH+ 3.927e-07 3.069e-07 -6.406 -6.513 -0.107
|
||||
@ -3116,7 +3116,7 @@ Zn 7.501e-05
|
||||
Fix_H+ -7.00 -7.00 0.00 H+
|
||||
H2(g) -39.62 -42.77 -3.15 H2
|
||||
H2O(g) -1.51 -0.00 1.51 H2O
|
||||
N2(g) -3.99 -7.25 -3.26 N2
|
||||
N2(g) -3.98 -7.24 -3.26 N2
|
||||
NH3(g) -58.53 -56.76 1.77 NH3
|
||||
O2(g) -3.96 -6.85 -2.89 O2
|
||||
Zn(OH)2(e) -2.05 9.45 11.50 Zn(OH)2
|
||||
@ -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 = 23
|
||||
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 9.964e-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
|
||||
@ -3340,7 +3340,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -2.290e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
|
||||
Iterations = 23
|
||||
Iterations = 24
|
||||
Total H = 1.110126e+02
|
||||
Total O = 5.580630e+01
|
||||
|
||||
@ -3357,8 +3357,8 @@ 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) 5.754e-08
|
||||
N2 2.877e-08 2.944e-08 -7.541 -7.531 0.010
|
||||
N(0) 5.753e-08
|
||||
N2 2.876e-08 2.943e-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
|
||||
N(5) 1.000e-01
|
||||
@ -3367,7 +3367,7 @@ Na 9.988e-02
|
||||
Na+ 9.988e-02 7.819e-02 -1.001 -1.107 -0.106
|
||||
NaOH 1.591e-08 1.628e-08 -7.798 -7.788 0.010
|
||||
O(0) 1.438e-07
|
||||
O2 7.191e-08 7.358e-08 -7.143 -7.133 0.010
|
||||
O2 7.191e-08 7.359e-08 -7.143 -7.133 0.010
|
||||
Zn 4.942e-05
|
||||
Zn+2 4.839e-05 1.822e-05 -4.315 -4.739 -0.424
|
||||
ZnOH+ 8.058e-07 6.297e-07 -6.094 -6.201 -0.107
|
||||
@ -3491,7 +3491,7 @@ N(-3) 0.000e+00
|
||||
NH4+ 0.000e+00 0.000e+00 -55.027 -55.155 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.659 -56.649 0.010
|
||||
N(0) 4.145e-08
|
||||
N2 2.073e-08 2.121e-08 -7.684 -7.674 0.010
|
||||
N2 2.072e-08 2.121e-08 -7.684 -7.674 0.010
|
||||
N(3) 1.473e-12
|
||||
NO2- 1.473e-12 1.110e-12 -11.832 -11.955 -0.123
|
||||
N(5) 1.000e-01
|
||||
@ -3500,7 +3500,7 @@ Na 9.991e-02
|
||||
Na+ 9.991e-02 7.821e-02 -1.000 -1.107 -0.106
|
||||
NaOH 2.830e-08 2.896e-08 -7.548 -7.538 0.010
|
||||
O(0) 1.035e-07
|
||||
O2 5.173e-08 5.293e-08 -7.286 -7.276 0.010
|
||||
O2 5.173e-08 5.294e-08 -7.286 -7.276 0.010
|
||||
Zn 3.750e-05
|
||||
Zn+2 3.592e-05 1.353e-05 -4.445 -4.869 -0.424
|
||||
ZnOH+ 1.064e-06 8.312e-07 -5.973 -6.080 -0.107
|
||||
@ -3606,7 +3606,7 @@ Hfo_w
|
||||
Temperature (deg C) = 25.000
|
||||
Electrical balance (eq) = -1.856e-05
|
||||
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.01
|
||||
Iterations = 23
|
||||
Iterations = 25
|
||||
Total H = 1.110127e+02
|
||||
Total O = 5.580635e+01
|
||||
|
||||
@ -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 -55.240 -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
|
||||
NH4+ 0.000e+00 0.000e+00 -55.242 -55.369 -0.128
|
||||
NH3 0.000e+00 0.000e+00 -56.624 -56.614 0.010
|
||||
N(0) 2.980e-08
|
||||
N2 1.490e-08 1.525e-08 -7.827 -7.817 0.010
|
||||
N(3) 1.736e-12
|
||||
NO2- 1.736e-12 1.308e-12 -11.761 -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) 7.433e-08
|
||||
O2 3.716e-08 3.803e-08 -7.430 -7.420 0.010
|
||||
O(0) 7.449e-08
|
||||
O2 3.725e-08 3.811e-08 -7.429 -7.419 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) -4.55 -7.81 -3.26 N2
|
||||
N2(g) -4.56 -7.82 -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
|
||||
|
||||
6
ex8.sel
6
ex8.sel
@ -20,8 +20,8 @@
|
||||
20 react 2 -99 0 1 6.25 13.666 9.3651e-05 1.7815e-06 4.4782e-06
|
||||
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 12.8089 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
|
||||
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 12.5229 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 11.6658 2.5127e-05 6.7404e-05 4.9897e-06
|
||||
27 react 2 -99 0 1 8 11.666 2.5127e-05 6.7404e-05 4.9897e-06
|
||||
|
||||
22
ex9.out
22
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) = -2.153e-18
|
||||
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) = 8.585e-16
|
||||
Electrical balance (eq) = 8.456e-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) = 8.550e-16
|
||||
Electrical balance (eq) = 8.394e-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) = 9.284e-16
|
||||
Electrical balance (eq) = 9.325e-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) = 6.862e-15
|
||||
Electrical balance (eq) = 6.866e-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) = 6.869e-15
|
||||
Electrical balance (eq) = 6.867e-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) = 6.866e-15
|
||||
Electrical balance (eq) = 6.870e-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) = 6.867e-15
|
||||
Electrical balance (eq) = 6.872e-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) = 6.865e-15
|
||||
Electrical balance (eq) = 6.881e-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) = 5.282e-14
|
||||
Electrical balance (eq) = 5.283e-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) = 5.634e-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