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Rebaselined.

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Harry Moffat 2008-06-18 22:23:25 +00:00
parent ac0aa34b32
commit 59481c2808
3 changed files with 712 additions and 955 deletions
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1602
test_problems/VCSnonideal/NaCl_equil/good_dout.txt
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63
test_problems/VCSnonideal/NaCl_equil/good_out.txt
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@ -190,14 +190,14 @@ VCS CALCULATION METHOD
--------------------------------------------------------------------------------
Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType
--------------------------------------------------------------------------------
N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0
NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0
Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0
N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0
H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+02 0
Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 0
OH- 1.8416226E-09 7.9127051E-10 -1.0883E+02 0
OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0
CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0
Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 KMolNum
Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 KMolNum
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
@ -208,15 +208,15 @@ VCS CALCULATION METHOD
-------------------------------------------------------------------------------------------------------------------
|ComponentID| 0 1 2 3 4 5 6 | |
| 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 |
| Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | |
NonComponent | Moles | 4.79 4 1.9 0.212 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 | -4.08e-09 |
8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -8.44e-10 |
9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | 2.84e-14 |
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 | 1.15e-09 |
12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -1.87e-09 |
7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.21e-09 |
8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.71e-10 |
9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 0 |
10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 |
11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.19e-09 |
12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.93e-09 |
-------------------------------------------------------------------------------------------------------------------
@ -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 | -2.73006234970E+02 |
0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234971E+02 |
1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434116E+02 |
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676798E+02 |
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676797E+02 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 |
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
@ -254,33 +254,34 @@ Elemental Abundances (kmol): Actual Target T
---------------------------------------------------------------------------------------------
Chemical Potentials of the Species: (dimensionless)
(RT = 2.47896e+06 J/kmol)
Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)
-------------------------------------------------------------------------------------------------------------------
N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 |
NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 |
Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00)
H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 |
OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00)
OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 |
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 |
Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00)
H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 |
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 |
-------------------------------------------------------------------------------------------------------------------
Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)|
---------------------------------------------------------------------------------------------------------------------------------------------------
NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679712E+02 |
N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077694E+01 |
H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432311E+02 |
Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462993E+01 |
OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267117387E-07 |
OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803749912E-05 |
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 |
Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956300E+01 |
H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471569882E+01 |
H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920649788E-06 |
H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519905566E-08 |
NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137612E-30 |
O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788747850E-66 |
-1.2128673458838E+03
---------------------------------------------------------------------------------------------------------------------------------------------------
Counters: Iterations Time (seconds)
vcs_basopt: 2 NA
vcs_TP: 22 NA
vcs_TP: 18 NA
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
TCounters: Num_Calls Total_Its Total_Time (seconds)
vcs_basopt: 2 2 NA
vcs_TP: 1 22 NA
vcs_TP: 1 18 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 = 22
Number VCS iterations = 18
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 = 22 Number VCS iterations = 18
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