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git-svn-id: svn://136.177.114.72/svn_GW/phreeqc3/trunk@7664 1feff8c3-07ed-0310-ac33-dd36852eb9cd
This commit is contained in:
David L Parkhurst 2013-04-30 16:16:37 +00:00
parent 4cd1f689f1
commit 3c88e50ce0
15 changed files with 676 additions and 650 deletions
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2
ex11.out
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@ -208,6 +208,6 @@ Reading input data for simulation 3.
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 40.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 40.
------------------------------ ------------------------------
End of Run after 4.12 Seconds. End of Run after 4.07 Seconds.
------------------------------ ------------------------------

2
ex12.out
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@ -53,6 +53,6 @@ Reading input data for simulation 1.
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 60.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 60.
------------------------------ ------------------------------
End of Run after 1.48 Seconds. End of Run after 1.46 Seconds.
------------------------------ ------------------------------

6
ex12a.out
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@ -165,7 +165,7 @@ WARNING: No dispersivities were read; disp = 0 assumed.
7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-09 7.5000e+00 1.0547e-05 1.2626e-06 -3.9008e-08 -2.6645e-09
8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11 8.5000e+00 3.8231e-06 2.9867e-07 -2.2212e-09 -8.8983e-11
----------------------------- ------------------------------
End of Run after 1.3 Seconds. End of Run after 1.29 Seconds.
----------------------------- ------------------------------

6
ex13ac.out
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@ -841,7 +841,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus 30 plot_xy dist, TOT("Cl")*1000, color = Green, symbol = Plus
-end -end
END END
----------------------------- ------------------------------
End of Run after 0.6 Seconds. End of Run after 0.59 Seconds.
----------------------------- ------------------------------

6
ex13c.out
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@ -770,7 +770,7 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000 20 GRAPH_Y TOT("Na")*1000 TOT("Cl")*1000
-end -end
END END
----------------------------- ------------------------------
End of Run after 0.4 Seconds. End of Run after 0.39 Seconds.
----------------------------- ------------------------------

4
ex15.out
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@ -207,12 +207,12 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END END
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 110 shifts 110
END END
------------------------------- -------------------------------
End of Run after 10.97 Seconds. End of Run after 10.98 Seconds.
------------------------------- -------------------------------

8
ex15a.out
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@ -184,12 +184,12 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 10.
WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20. WARNING: Cell-lengths were read for 1 cells. Last value is used till cell 20.
WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20. WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
END END
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
TRANSPORT Last 55 hours with background infilling solution TRANSPORT Last 55 hours with background infilling solution
shifts 110 shifts 110
END END
---------------------------- -------------------------------
End of Run after 11 Seconds. End of Run after 10.96 Seconds.
---------------------------- -------------------------------

2
ex15b.out
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@ -187,6 +187,6 @@ WARNING: Dispersivities were read for 1 cells. Last value is used till cell 20.
shifts 110 shifts 110
END END
------------------------------- -------------------------------
End of Run after 10.96 Seconds. End of Run after 10.99 Seconds.
------------------------------- -------------------------------

78
ex17.out
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@ -78,7 +78,7 @@ Initial solution 1. Black Sea water
Elements Molality Moles Elements Molality Moles
Br 4.401e-04 4.401e-04 Br 4.401e-04 4.401e-04
C 8.453e-04 8.453e-04 Equilibrium with CO2(g) C 8.430e-04 8.430e-04 Equilibrium with CO2(g)
Ca 5.841e-03 5.841e-03 Ca 5.841e-03 5.841e-03
Cl 2.930e-01 2.930e-01 Cl 2.930e-01 2.930e-01
K 4.960e-03 4.960e-03 K 4.960e-03 4.960e-03
@ -90,23 +90,23 @@ Initial solution 1. Black Sea water
pH = 8.000 pH = 8.000
pe = 4.000 pe = 4.000
Specific Conductance (uS/cm, 25 oC) = 31362 Specific Conductance (uS/cm, 25 oC) = 31361
Density (g/cm3) = 1.01094 Density (g/cm3) = 1.01094
Volume (L) = 1.00889 Volume (L) = 1.00889
Activity of water = 0.990 Activity of water = 0.990
Ionic strength = 3.752e-01 Ionic strength = 3.752e-01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 8.684e-04 Total alkalinity (eq/kg) = 8.660e-04
Total CO2 (mol/kg) = 8.453e-04 Total CO2 (mol/kg) = 8.430e-04
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 2.250e-03 Electrical balance (eq) = 2.253e-03
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.35
Iterations = 9 Iterations = 9
Gamma iterations = 3 Gamma iterations = 3
Osmotic coefficient = 0.89851 Osmotic coefficient = 0.89851
Density of water = 0.99704 Density of water = 0.99704
Total H = 1.110132e+02 Total H = 1.110132e+02
Total O = 5.556983e+01 Total O = 5.556982e+01
----------------------------Distribution of species---------------------------- ----------------------------Distribution of species----------------------------
@ -114,16 +114,16 @@ Initial solution 1. Black Sea water
MacInnes Log Log Log mole V MacInnes Log Log Log mole V
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
OH- 1.663e-06 9.977e-07 -5.779 -6.001 -0.222 -2.99 OH- 1.671e-06 1.002e-06 -5.777 -5.999 -0.222 -3.15
H+ 1.290e-08 1.000e-08 -7.889 -8.000 -0.111 0.00 H+ 1.290e-08 1.000e-08 -7.889 -8.000 -0.111 0.00
H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07 H2O 5.551e+01 9.903e-01 1.744 -0.004 0.000 18.07
Br 4.401e-04 Br 4.401e-04
Br- 4.401e-04 3.004e-04 -3.356 -3.522 -0.166 25.36 Br- 4.401e-04 3.004e-04 -3.356 -3.522 -0.166 25.36
C(4) 8.453e-04 C(4) 8.430e-04
HCO3- 8.044e-04 4.944e-04 -3.095 -3.306 -0.211 25.95 HCO3- 8.022e-04 4.931e-04 -3.096 -3.307 -0.211 25.95
CO3-2 1.612e-05 2.264e-06 -4.793 -5.645 -0.853 -1.27 CO3-2 1.608e-05 2.258e-06 -4.794 -5.646 -0.853 -1.27
MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 MgCO3 1.437e-05 1.437e-05 -4.843 -4.843 0.000 -17.09
CO2 1.036e-05 1.096e-05 -4.985 -4.960 0.024 30.26 CO2 1.033e-05 1.093e-05 -4.986 -4.961 0.024 29.09
Ca 5.841e-03 Ca 5.841e-03
Ca+2 5.841e-03 1.473e-03 -2.233 -2.832 -0.598 -16.97 Ca+2 5.841e-03 1.473e-03 -2.233 -2.832 -0.598 -16.97
Cl 2.930e-01 Cl 2.930e-01
@ -132,7 +132,7 @@ K 4.960e-03
K+ 4.960e-03 3.418e-03 -2.305 -2.466 -0.162 9.48 K+ 4.960e-03 3.418e-03 -2.305 -2.466 -0.162 9.48
Mg 2.807e-02 Mg 2.807e-02
Mg+2 2.805e-02 7.511e-03 -1.552 -2.124 -0.572 -20.69 Mg+2 2.805e-02 7.511e-03 -1.552 -2.124 -0.572 -20.69
MgCO3 1.441e-05 1.441e-05 -4.841 -4.841 0.000 -17.09 MgCO3 1.437e-05 1.437e-05 -4.843 -4.843 0.000 -17.09
MgOH+ 1.244e-06 1.155e-06 -5.905 -5.938 -0.032 (0) MgOH+ 1.244e-06 1.155e-06 -5.905 -5.938 -0.032 (0)
Na 2.544e-01 Na 2.544e-01
Na+ 2.544e-01 1.836e-01 -0.595 -0.736 -0.142 -0.79 Na+ 2.544e-01 1.836e-01 -0.595 -0.736 -0.142 -0.79
@ -149,14 +149,14 @@ S(6) 1.527e-02
Arcanite -5.83 -7.61 -1.78 K2SO4 Arcanite -5.83 -7.61 -1.78 K2SO4
Bischofite -8.02 -3.57 4.46 MgCl2:6H2O Bischofite -8.02 -3.57 4.46 MgCl2:6H2O
Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O Bloedite -6.62 -8.96 -2.35 Na2Mg(SO4)2:4H2O
Brucite -3.25 -14.13 -10.88 Mg(OH)2 Brucite -3.24 -14.12 -10.88 Mg(OH)2
Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2 Burkeite -14.64 -15.41 -0.77 Na6CO3(SO4)2
Calcite -0.07 -8.48 -8.41 CaCO3 Calcite -0.07 -8.48 -8.41 CaCO3
Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O Carnallite -11.07 -6.74 4.33 KMgCl3:6H2O
CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000. CO2(g) -3.50 -4.96 -1.46 CO2 Pressure 0.0 atm, phi 1.000.
Dolomite 0.84 -16.25 -17.08 CaMg(CO3)2 Dolomite 0.83 -16.25 -17.08 CaMg(CO3)2
Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O Epsomite -2.95 -4.83 -1.88 MgSO4:7H2O
Gaylussite -6.19 -15.62 -9.42 CaNa2(CO3)2:5H2O Gaylussite -6.20 -15.62 -9.42 CaNa2(CO3)2:5H2O
Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2 Glaserite -9.68 -13.48 -3.80 NaK3(SO4)2
Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2 Glauberite -4.41 -9.65 -5.25 Na2Ca(SO4)2
Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O Gypsum -0.93 -5.51 -4.58 CaSO4:2H2O
@ -176,13 +176,14 @@ S(6) 1.527e-02
Natron -6.34 -7.16 -0.82 Na2CO3:10H2O Natron -6.34 -7.16 -0.82 Na2CO3:10H2O
Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O Nesquehonite -2.62 -7.78 -5.17 MgCO3:3H2O
Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O Pentahydrite -3.53 -4.82 -1.28 MgSO4:5H2O
Pirssonite -6.37 -15.60 -9.23 Na2Ca(CO3)2:2H2O Pirssonite -6.37 -15.61 -9.23 Na2Ca(CO3)2:2H2O
Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O Polyhalite -9.68 -23.43 -13.74 K2MgCa2(SO4)4:2H2O
Portlandite -9.64 -14.83 -5.19 Ca(OH)2 Portlandite -9.64 -14.83 -5.19 Ca(OH)2
Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O Schoenite -8.10 -12.43 -4.33 K2Mg(SO4)2:6H2O
Sylvite -4.07 -3.17 0.90 KCl Sylvite -4.07 -3.17 0.90 KCl
Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O Syngenite -5.67 -13.12 -7.45 K2Ca(SO4)2:H2O
Trona -10.12 -21.51 -11.38 Na3H(CO3)2:2H2O Thenardite -3.80 -4.15 -0.35 Na2SO4
Trona -10.13 -21.51 -11.38 Na3H(CO3)2:2H2O
Initial solution 2. Composition during halite precipitation Initial solution 2. Composition during halite precipitation
@ -192,7 +193,7 @@ Initial solution 2. Composition during halite precipitation
Elements Molality Moles Elements Molality Moles
Br 3.785e-02 3.785e-02 Br 3.785e-02 3.785e-02
C 7.206e-06 7.206e-06 Equilibrium with CO2(g) C 7.187e-06 7.187e-06 Equilibrium with CO2(g)
Cl 6.004e+00 6.004e+00 Cl 6.004e+00 6.004e+00
K 4.578e-01 4.578e-01 K 4.578e-01 4.578e-01
Mg 2.354e+00 2.354e+00 Mg 2.354e+00 2.354e+00
@ -209,8 +210,8 @@ Initial solution 2. Composition during halite precipitation
Activity of water = 0.681 Activity of water = 0.681
Ionic strength = 1.111e+01 Ionic strength = 1.111e+01
Mass of water (kg) = 1.000e+00 Mass of water (kg) = 1.000e+00
Total alkalinity (eq/kg) = 7.758e-06 Total alkalinity (eq/kg) = 7.746e-06
Total CO2 (mol/kg) = 7.206e-06 Total CO2 (mol/kg) = 7.187e-06
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Electrical balance (eq) = 4.629e-02 Electrical balance (eq) = 4.629e-02
Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.29
@ -228,15 +229,15 @@ Initial solution 2. Composition during halite precipitation
Species Molality Activity Molality Activity Gamma cm3/mol Species Molality Activity Molality Activity Gamma cm3/mol
H+ 5.602e-07 1.000e-05 -6.252 -5.000 1.252 0.00 H+ 5.602e-07 1.000e-05 -6.252 -5.000 1.252 0.00
OH- 1.205e-08 6.857e-10 -7.919 -9.164 -1.245 9.31 OH- 1.211e-08 6.889e-10 -7.917 -9.162 -1.245 11.12
H2O 5.551e+01 6.806e-01 1.744 -0.167 0.000 18.07 H2O 5.551e+01 6.806e-01 1.744 -0.167 0.000 18.07
Br 3.785e-02 Br 3.785e-02
Br- 3.785e-02 4.950e-02 -1.422 -1.305 0.116 27.92 Br- 3.785e-02 4.950e-02 -1.422 -1.305 0.116 27.92
C(4) 7.206e-06 C(4) 7.187e-06
HCO3- 4.558e-06 3.398e-07 -5.341 -6.469 -1.128 47.51 HCO3- 4.546e-06 3.389e-07 -5.342 -6.470 -1.128 47.51
CO2 2.575e-06 1.096e-05 -5.589 -4.960 0.629 30.26 CO2 2.568e-06 1.093e-05 -5.590 -4.961 0.629 29.09
MgCO3 6.713e-08 6.713e-08 -7.173 -7.173 0.000 -17.09 MgCO3 6.694e-08 6.694e-08 -7.174 -7.174 0.000 -17.09
CO3-2 5.877e-09 1.556e-12 -8.231 -11.808 -3.577 14.84 CO3-2 5.861e-09 1.552e-12 -8.232 -11.809 -3.577 14.84
Cl 6.004e+00 Cl 6.004e+00
Cl- 6.004e+00 4.512e+00 0.778 0.654 -0.124 20.71 Cl- 6.004e+00 4.512e+00 0.778 0.654 -0.124 20.71
K 4.578e-01 K 4.578e-01
@ -244,7 +245,7 @@ K 4.578e-01
Mg 2.354e+00 Mg 2.354e+00
Mg+2 2.354e+00 5.091e+01 0.372 1.707 1.335 -15.59 Mg+2 2.354e+00 5.091e+01 0.372 1.707 1.335 -15.59
MgOH+ 6.271e-06 5.379e-06 -5.203 -5.269 -0.067 (0) MgOH+ 6.271e-06 5.379e-06 -5.203 -5.269 -0.067 (0)
MgCO3 6.713e-08 6.713e-08 -7.173 -7.173 0.000 -17.09 MgCO3 6.694e-08 6.694e-08 -7.174 -7.174 0.000 -17.09
Na 2.720e+00 Na 2.720e+00
Na+ 2.720e+00 8.671e+00 0.435 0.938 0.503 2.74 Na+ 2.720e+00 8.671e+00 0.435 0.938 0.503 2.74
S(6) 8.986e-01 S(6) 8.986e-01
@ -281,6 +282,7 @@ S(6) 8.986e-01
Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O Pentahydrite -0.49 -1.77 -1.28 MgSO4:5H2O
Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O Schoenite -0.90 -5.23 -4.33 K2Mg(SO4)2:6H2O
Sylvite -0.57 0.33 0.90 KCl Sylvite -0.57 0.33 0.90 KCl
Thenardite -0.42 -0.77 -0.35 Na2SO4
Trona -14.75 -26.14 -11.38 Na3H(CO3)2:2H2O Trona -14.75 -26.14 -11.38 Na3H(CO3)2:2H2O
@ -294,23 +296,23 @@ Solution 1: Black Sea water
Input Delta Input+Delta Input Delta Input+Delta
pH 8.000e+00 + 0.000e+00 = 8.000e+00 pH 8.000e+00 + 0.000e+00 = 8.000e+00
Alkalinity 8.684e-04 + 0.000e+00 = 8.684e-04 Alkalinity 8.660e-04 + 0.000e+00 = 8.660e-04
Br 4.401e-04 + 0.000e+00 = 4.401e-04 Br 4.401e-04 + 0.000e+00 = 4.401e-04
C(4) 8.453e-04 + 0.000e+00 = 8.453e-04 C(4) 8.430e-04 + 0.000e+00 = 8.430e-04
Ca 5.841e-03 + 0.000e+00 = 5.841e-03 Ca 5.841e-03 + 0.000e+00 = 5.841e-03
Cl 2.930e-01 + 8.006e-04 = 2.938e-01 Cl 2.930e-01 + 8.006e-04 = 2.938e-01
K 4.960e-03 + 1.034e-04 = 5.063e-03 K 4.960e-03 + 1.034e-04 = 5.063e-03
Mg 2.807e-02 + -7.018e-04 = 2.737e-02 Mg 2.807e-02 + -7.018e-04 = 2.737e-02
Na 2.544e-01 + 0.000e+00 = 2.544e-01 Na 2.544e-01 + 0.000e+00 = 2.544e-01
S(6) 1.527e-02 + 7.486e-05 = 1.535e-02 S(6) 1.527e-02 + 7.603e-05 = 1.535e-02
Solution 2: Composition during halite precipitation Solution 2: Composition during halite precipitation
Input Delta Input+Delta Input Delta Input+Delta
pH 5.000e+00 + 0.000e+00 = 5.000e+00 pH 5.000e+00 + 0.000e+00 = 5.000e+00
Alkalinity 7.758e-06 + -1.940e-07 = 7.564e-06 Alkalinity 7.746e-06 + -1.936e-07 = 7.552e-06
Br 3.785e-02 + 9.440e-04 = 3.880e-02 Br 3.785e-02 + 9.440e-04 = 3.880e-02
C(4) 7.206e-06 + 1.802e-07 = 7.387e-06 C(4) 7.187e-06 + 1.797e-07 = 7.367e-06
Ca 0.000e+00 + 0.000e+00 = 0.000e+00 Ca 0.000e+00 + 0.000e+00 = 0.000e+00
Cl 6.004e+00 + 1.501e-01 = 6.154e+00 Cl 6.004e+00 + 1.501e-01 = 6.154e+00
K 4.578e-01 + -1.144e-02 = 4.464e-01 K 4.578e-01 + -1.144e-02 = 4.464e-01
@ -324,15 +326,15 @@ Solution fractions: Minimum Maximum
Phase mole transfers: Minimum Maximum Phase mole transfers: Minimum Maximum
H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O H2O(g) -4.837e+03 -4.817e+03 -4.817e+03 H2O
Calcite -3.827e-02 -3.923e-02 -3.716e-02 CaCO3 Calcite -3.817e-02 -3.912e-02 -3.706e-02 CaCO3
CO2(g) -3.624e-02 -3.906e-02 -3.328e-02 CO2 CO2(g) -3.614e-02 -3.895e-02 -3.319e-02 CO2
Gypsum -4.767e-01 -4.905e-01 -4.609e-01 CaSO4:2H2O Gypsum -4.768e-01 -4.906e-01 -4.611e-01 CaSO4:2H2O
Halite -1.975e+01 -2.033e+01 -1.901e+01 NaCl Halite -1.975e+01 -2.033e+01 -1.901e+01 NaCl
Redox mole transfers: Redox mole transfers:
Sum of residuals (epsilons in documentation): 1.923e+02 Sum of residuals (epsilons in documentation): 1.926e+02
Sum of delta/uncertainty limit: 9.820e+00 Sum of delta/uncertainty limit: 9.823e+00
Maximum fractional error in element concentration: 2.500e-02 Maximum fractional error in element concentration: 2.500e-02
Model contains minimum number of phases. Model contains minimum number of phases.

1160
ex17b.out
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File diff suppressed because it is too large Load Diff

4
ex20b.out
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@ -170,7 +170,7 @@ Beginning of initial solution calculations.
Initial solution 1. Initial solution 1.
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
----------------------------------User print----------------------------------- ----------------------------------User print-----------------------------------
@ -53227,6 +53227,6 @@ Reading input data for simulation 114.
-------------------------------------- --------------------------------------
------------------------------ ------------------------------
End of Run after 1.35 Seconds. End of Run after 1.36 Seconds.
------------------------------ ------------------------------

4
ex21.out
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@ -413,7 +413,7 @@ Beginning of initial solution calculations.
Initial solution 3. tracer solution Initial solution 3. tracer solution
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------
@ -957,6 +957,6 @@ WARNING: No dispersivities were read; disp = 0 assumed.
END END
END END
------------------------------- -------------------------------
End of Run after 23.44 Seconds. End of Run after 23.34 Seconds.
------------------------------- -------------------------------

36
ex7.out
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@ -1330,7 +1330,7 @@ N2(g) -1.51 3.083e-02 1.001 0.000e+00 6.860e-03 6.860e-03
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 20 Iterations = 21
Total H = 1.110335e+02 Total H = 1.110335e+02
Total O = 5.556092e+01 Total O = 5.556092e+01
@ -1446,7 +1446,7 @@ N2(g) -1.48 3.349e-02 1.001 0.000e+00 1.554e-02 1.554e-02
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25 Iterations = 23
Total H = 1.110446e+02 Total H = 1.110446e+02
Total O = 5.556770e+01 Total O = 5.556770e+01
@ -1562,7 +1562,7 @@ N2(g) -1.46 3.481e-02 1.001 0.000e+00 3.300e-02 3.300e-02
Pressure (atm) = 1.10 Pressure (atm) = 1.10
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 23 Iterations = 24
Total H = 1.110665e+02 Total H = 1.110665e+02
Total O = 5.557929e+01 Total O = 5.557929e+01
@ -1675,7 +1675,7 @@ H2O(g) -1.50 3.141e-02 2.977e-02 2.977e-02 0.000e+00
N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00 N2(g) -99.99 0.000e+00 0.000e+00 0.000e+00 0.000e+00
WARNING: While initializing gas phase composition by equilibrating: WARNING: While initializing gas phase composition by equilibrating:
Found definitions of gas' critical temperature and pressure. Found definitions of gas` critical temperature and pressure.
Going to use Peng-Robinson in subsequent calculations. Going to use Peng-Robinson in subsequent calculations.
----------------------------------------- -----------------------------------------
@ -1860,7 +1860,7 @@ N2(g) -4.15 7.081e-05 1.000 0.000e+00 6.716e-05 6.716e-05
Pressure (atm) = 0.07 Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27 Iterations = 24
Total H = 1.110126e+02 Total H = 1.110126e+02
Total O = 5.552112e+01 Total O = 5.552112e+01
@ -1976,7 +1976,7 @@ N2(g) -3.97 1.064e-04 1.000 0.000e+00 1.009e-04 1.009e-04
Pressure (atm) = 0.07 Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28 Iterations = 24
Total H = 1.110127e+02 Total H = 1.110127e+02
Total O = 5.552120e+01 Total O = 5.552120e+01
@ -2092,7 +2092,7 @@ N2(g) -3.85 1.420e-04 1.000 0.000e+00 1.347e-04 1.347e-04
Pressure (atm) = 0.07 Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 26 Iterations = 24
Total H = 1.110128e+02 Total H = 1.110128e+02
Total O = 5.552129e+01 Total O = 5.552129e+01
@ -2208,7 +2208,7 @@ N2(g) -3.55 2.846e-04 1.000 0.000e+00 2.699e-04 2.699e-04
Pressure (atm) = 0.07 Pressure (atm) = 0.07
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25 Iterations = 23
Total H = 1.110132e+02 Total H = 1.110132e+02
Total O = 5.552165e+01 Total O = 5.552165e+01
@ -2324,7 +2324,7 @@ N2(g) -3.24 5.697e-04 1.000 0.000e+00 5.403e-04 5.403e-04
Pressure (atm) = 0.08 Pressure (atm) = 0.08
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28 Iterations = 24
Total H = 1.110141e+02 Total H = 1.110141e+02
Total O = 5.552236e+01 Total O = 5.552236e+01
@ -2440,7 +2440,7 @@ N2(g) -2.94 1.139e-03 1.000 0.000e+00 1.080e-03 1.080e-03
Pressure (atm) = 0.10 Pressure (atm) = 0.10
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 25 Iterations = 28
Total H = 1.110159e+02 Total H = 1.110159e+02
Total O = 5.552377e+01 Total O = 5.552377e+01
@ -2556,7 +2556,7 @@ N2(g) -2.64 2.271e-03 1.000 0.000e+00 2.154e-03 2.154e-03
Pressure (atm) = 0.13 Pressure (atm) = 0.13
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 27 Iterations = 26
Total H = 1.110195e+02 Total H = 1.110195e+02
Total O = 5.552662e+01 Total O = 5.552662e+01
@ -2670,9 +2670,9 @@ N2(g) -2.36 4.414e-03 1.000 0.000e+00 4.187e-03 4.187e-03
Total CO2 (mol/kg) = 8.568e-03 Total CO2 (mol/kg) = 8.568e-03
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.20 Pressure (atm) = 0.20
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 28 Iterations = 26
Total H = 1.110263e+02 Total H = 1.110263e+02
Total O = 5.553208e+01 Total O = 5.553208e+01
@ -2786,9 +2786,9 @@ N2(g) -2.06 8.764e-03 1.000 0.000e+00 8.318e-03 8.318e-03
Total CO2 (mol/kg) = 1.112e-02 Total CO2 (mol/kg) = 1.112e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 0.33 Pressure (atm) = 0.33
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.217e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 30 Iterations = 26
Total H = 1.110405e+02 Total H = 1.110405e+02
Total O = 5.554334e+01 Total O = 5.554334e+01
@ -2904,7 +2904,7 @@ N2(g) -1.76 1.740e-02 1.000 0.000e+00 1.653e-02 1.653e-02
Pressure (atm) = 0.60 Pressure (atm) = 0.60
Electrical balance (eq) = -1.216e-09 Electrical balance (eq) = -1.216e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 32 Iterations = 29
Total H = 1.110690e+02 Total H = 1.110690e+02
Total O = 5.556594e+01 Total O = 5.556594e+01
@ -3018,9 +3018,9 @@ N2(g) -1.46 3.463e-02 1.001 0.000e+00 3.296e-02 3.296e-02
Total CO2 (mol/kg) = 2.656e-02 Total CO2 (mol/kg) = 2.656e-02
Temperature (deg C) = 25.00 Temperature (deg C) = 25.00
Pressure (atm) = 1.13 Pressure (atm) = 1.13
Electrical balance (eq) = -1.228e-09 Electrical balance (eq) = -1.227e-09
Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00
Iterations = 34 Iterations = 33
Total H = 1.111259e+02 Total H = 1.111259e+02
Total O = 5.561103e+01 Total O = 5.561103e+01

6
ex7.sel
View File

@ -16,12 +16,12 @@
3 i_gas -99 -1.5001 -21.5011 -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 3 i_gas -99 -1.5001 -21.5011 -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
3 react 1.0000e-03 -1.4939 -3.2573 -4.4522 -9.6174 6.4109e-02 6.0800e-02 1.8240e-03 3.0424e-02 5.2433e-04 3.3467e-05 0.0000e+00 3 react 1.0000e-03 -1.4939 -3.2573 -4.4522 -9.6174 6.4109e-02 6.0800e-02 1.8240e-03 3.0424e-02 5.2433e-04 3.3467e-05 0.0000e+00
3 react 2.0000e-03 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-02 6.1814e-02 1.8544e-03 3.0880e-02 1.0488e-03 6.7156e-05 0.0000e+00 3 react 2.0000e-03 -1.4874 -2.9562 -4.1498 -9.3557 6.5179e-02 6.1814e-02 1.8544e-03 3.0880e-02 1.0488e-03 6.7156e-05 0.0000e+00
3 react 3.0000e-03 -1.4811 -2.7801 -3.9729 -9.2036 6.6248e-02 6.2828e-02 1.8848e-03 3.1335e-02 1.5734e-03 1.0090e-04 0.0000e+00 3 react 3.0000e-03 -1.4811 -2.7801 -3.9729 -9.2036 6.6249e-02 6.2828e-02 1.8848e-03 3.1335e-02 1.5734e-03 1.0090e-04 0.0000e+00
3 react 4.0000e-03 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-02 6.3842e-02 1.9153e-03 3.1791e-02 2.0979e-03 1.3468e-04 0.0000e+00 3 react 4.0000e-03 -1.4748 -2.6551 -3.8475 -9.0964 6.7318e-02 6.3842e-02 1.9153e-03 3.1791e-02 2.0979e-03 1.3468e-04 0.0000e+00
3 react 8.0000e-03 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-02 6.7899e-02 2.0370e-03 3.3613e-02 4.1962e-03 2.6990e-04 0.0000e+00 3 react 8.0000e-03 -1.4506 -2.3541 -3.5456 -8.8416 7.1596e-02 6.7899e-02 2.0370e-03 3.3613e-02 4.1962e-03 2.6990e-04 0.0000e+00
3 react 1.6000e-02 -1.4059 -2.0530 -3.2442 -8.5948 8.0150e-02 7.6014e-02 2.2804e-03 3.7258e-02 8.3928e-03 5.4031e-04 0.0000e+00 3 react 1.6000e-02 -1.4059 -2.0530 -3.2442 -8.5948 8.0151e-02 7.6014e-02 2.2804e-03 3.7258e-02 8.3928e-03 5.4031e-04 0.0000e+00
3 react 3.2000e-02 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-02 9.2239e-02 2.7672e-03 4.4546e-02 1.6785e-02 1.0800e-03 0.0000e+00 3 react 3.2000e-02 -1.3284 -1.7521 -2.9435 -8.3606 9.7256e-02 9.2239e-02 2.7672e-03 4.4546e-02 1.6785e-02 1.0800e-03 0.0000e+00
3 react 6.4000e-02 -1.2056 -1.4512 -2.6436 -8.1439 1.3145e-01 1.2468e-01 3.7403e-03 5.9118e-02 3.3566e-02 2.1542e-03 0.0000e+00 3 react 6.4000e-02 -1.2056 -1.4512 -2.6436 -8.1439 1.3144e-01 1.2468e-01 3.7403e-03 5.9118e-02 3.3566e-02 2.1542e-03 0.0000e+00
3 react 1.2500e-01 -1.0387 -1.1607 -2.3551 -7.9533 1.9655e-01 1.8647e-01 5.5940e-03 8.6880e-02 6.5544e-02 4.1871e-03 0.0000e+00 3 react 1.2500e-01 -1.0387 -1.1607 -2.3551 -7.9533 1.9655e-01 1.8647e-01 5.5940e-03 8.6880e-02 6.5544e-02 4.1871e-03 0.0000e+00
3 react 2.5000e-01 -0.8206 -0.8601 -2.0572 -7.7735 3.2977e-01 3.1299e-01 9.3896e-03 1.4373e-01 1.3105e-01 8.3180e-03 0.0000e+00 3 react 2.5000e-01 -0.8206 -0.8601 -2.0572 -7.7735 3.2977e-01 3.1299e-01 9.3896e-03 1.4373e-01 1.3105e-01 8.3180e-03 0.0000e+00
3 react 5.0000e-01 -0.5686 -0.5599 -1.7592 -7.6065 5.9570e-01 5.6590e-01 1.6977e-02 2.5739e-01 2.6201e-01 1.6532e-02 0.0000e+00 3 react 5.0000e-01 -0.5686 -0.5599 -1.7592 -7.6065 5.9570e-01 5.6590e-01 1.6977e-02 2.5739e-01 2.6201e-01 1.6532e-02 0.0000e+00

2
ex8.out
View File

@ -75,7 +75,7 @@ Beginning of initial solution calculations.
Initial solution 1. Initial solution 1.
WARNING: USER_PUNCH: Headings count doesn't match number of calls to PUNCH. WARNING: USER_PUNCH: Headings count does not match number of calls to PUNCH.
-----------------------------Solution composition------------------------------ -----------------------------Solution composition------------------------------