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rebaselined due to changes. -> solution didn't change

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Harry Moffat 2008-05-19 21:26:03 +00:00
parent 56245f6094
commit 275b3ce986
3 changed files with 1174 additions and 1322 deletions
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2466
test_problems/VCSnonideal/NaCl_equil/good_dout.txt
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28
test_problems/VCSnonideal/NaCl_equil/good_out.txt
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@ -201,8 +201,8 @@ VCS CALCULATION METHOD
H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum
H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum
H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum
NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum
O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum
NaCl 3.9996395E-32 9.7619344E-33 -1.7452E+02 KMolNum
O2 8.9465917E-69 2.1835978E-69 -1.8277E+02 KMolNum
--------------------------------------------------------------------------------
@ -211,12 +211,12 @@ VCS CALCULATION METHOD
| Components| N2 NaCl(S) Na+ H2O(L) OH- OH CO2 | |
NonComponent | Moles | 4 4.79 0.212 1.9 1.84e-09 3.75e-07 0 | DG/RT Rxn |
-------------------------------------------------------------------------------------------------------------------
7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | -4.49e-09 |
8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -9.44e-10 |
9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | 0 |
10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | 0 |
11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 1.35e-09 |
12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.1e-09 |
7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | 5.35e-10 |
8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -4.99e-11 |
9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | -4.29e-09 |
10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | -4.75e-07 |
11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 6.72e-10 |
12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.08e-10 |
-------------------------------------------------------------------------------------------------------------------
@ -227,9 +227,9 @@ VCS CALCULATION METHOD
| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234974E+02 |
1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434115E+02 |
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676795E+02 |
0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234953E+02 |
1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434127E+02 |
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676804E+02 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
@ -268,19 +268,19 @@ Chemical Potentials of the Species: (dimensionless)
H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 |
H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00)
NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 |
O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 |
O2 8.9465917E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 |
-------------------------------------------------------------------------------------------------------------------
Counters: Iterations Time (seconds)
vcs_basopt: 2 NA
vcs_TP: 38 NA
vcs_TP: 36 NA
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
TCounters: Num_Calls Total_Its Total_Time (seconds)
vcs_basopt: 2 2 NA
vcs_TP: 1 38 NA
vcs_TP: 1 36 NA
vcs_inest: 1 NA
vcs_TotalTime: NA

2
test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv
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@ -3,7 +3,7 @@ Temperature = 298.15 kelvin
Pressure = 1.0132e+05 Pascal
Total Volume = 100.41 m**3
Number Basis optimizations = 2
Number VCS iterations = 38
Number VCS iterations = 36
Name, Phase, PhaseMoles, Mole_Fract, Molalities, ActCoeff, Activity,ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume
, , (kmol), , , , , (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)
H2O(L), NaCl_electrolyte, 2.327e+00, 8.176e-01, 5.551e+01, 9.173e-01, 7.500e-01, -3.067e+02, -3.074e+02, 1.903e+00, 1.800e-02, 3.838e-02

1 --------------------- VCS_MULTIPHASE_EQUIL FINAL REPORT -----------------------------
3 Pressure = 1.0132e+05 Pascal
4 Total Volume = 100.41 m**3
5 Number Basis optimizations = 2
6 Number VCS iterations = 38 Number VCS iterations = 36
7 Name, Phase, PhaseMoles, Mole_Fract, Molalities, ActCoeff, Activity,ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume
8 , , (kmol), , , , , (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)
9 H2O(L), NaCl_electrolyte, 2.327e+00, 8.176e-01, 5.551e+01, 9.173e-01, 7.500e-01, -3.067e+02, -3.074e+02, 1.903e+00, 1.800e-02, 3.838e-02