Rebaselined due to change in algorithm.
This commit is contained in:
Harry Moffat
parent
aa50717d7b
commit
f6ecf72ea3
3 changed files with 2626 additions and 2081 deletions
File diff suppressed because it is too large
Load diff
|
|
@ -73,26 +73,26 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00
|
|||
|
||||
Phase IDs of species
|
||||
species phaseID phaseName Initial_Estimated_Moles Species_Type
|
||||
H2O(L) 0 NaCl_electrolyte 2 Mol_Num
|
||||
Cl- 0 NaCl_electrolyte 0 Mol_Num
|
||||
H+ 0 NaCl_electrolyte 0 Mol_Num
|
||||
Na+ 0 NaCl_electrolyte 0 Mol_Num
|
||||
OH- 0 NaCl_electrolyte 0 Mol_Num
|
||||
O2 1 air 0 Mol_Num
|
||||
H2 1 air 0 Mol_Num
|
||||
CO2 1 air 0 Mol_Num
|
||||
H2O 1 air 0 Mol_Num
|
||||
NaCl 1 air 0 Mol_Num
|
||||
N2 1 air 4 Mol_Num
|
||||
OH 1 air 0 Mol_Num
|
||||
NaCl(S) 2 NaCl(S) 5 Mol_Num
|
||||
H2O(L) 0 NaCl_electrolyte N/A Mol_Num
|
||||
Cl- 0 NaCl_electrolyte N/A Mol_Num
|
||||
H+ 0 NaCl_electrolyte N/A Mol_Num
|
||||
Na+ 0 NaCl_electrolyte N/A Mol_Num
|
||||
OH- 0 NaCl_electrolyte N/A Mol_Num
|
||||
O2 1 air N/A Mol_Num
|
||||
H2 1 air N/A Mol_Num
|
||||
CO2 1 air N/A Mol_Num
|
||||
H2O 1 air N/A Mol_Num
|
||||
NaCl 1 air N/A Mol_Num
|
||||
N2 1 air N/A Mol_Num
|
||||
OH 1 air N/A Mol_Num
|
||||
NaCl(S) 2 NaCl(S) N/A Mol_Num
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
Information about phases
|
||||
PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles
|
||||
NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00
|
||||
air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00
|
||||
NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00
|
||||
NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 N/A
|
||||
air 1 0 1 Ideal Gas 7 0.000000e+00 N/A
|
||||
NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 N/A
|
||||
|
||||
Elemental Abundances: Target_gmol ElemType ElActive
|
||||
O 2.000000000000E+03 0 1
|
||||
|
|
@ -154,25 +154,25 @@ VCS CALCULATION METHOD
|
|||
Si 0.000000000000E+00 0.000000000000E+00 0
|
||||
Ca 0.000000000000E+00 0.000000000000E+00 0
|
||||
|
||||
USER ESTIMATE OF EQUILIBRIUM
|
||||
MODIFIED LINEAR PROGRAMMING ESTIMATE OF EQUILIBRIUM
|
||||
Stan. Chem. Pot. in J/kmol
|
||||
|
||||
SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type
|
||||
|
||||
O H C N Na Cl cn Fe E Si Ca SI(I)
|
||||
NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 5.00000E+03 Mol_Num
|
||||
Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 5.00000E+03 Mol_Num
|
||||
Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 5.00000E+03 Mol_Num
|
||||
N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+03 Mol_Num
|
||||
H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 2.00000E+03 Mol_Num
|
||||
H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 0.00000E+00 Mol_Num
|
||||
Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 0.00000E+00 Mol_Num
|
||||
OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 0.00000E+00 Mol_Num
|
||||
H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 1.87965E+03 Mol_Num
|
||||
OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 1.20348E+02 Mol_Num
|
||||
CO2 2 0 1 0 0 0 0 0 0 0 0 2 -4.57249E+08 0.00000E+00 Mol_Num
|
||||
H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 0.00000E+00 Mol_Num
|
||||
H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 0.00000E+00 Mol_Num
|
||||
NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 0.00000E+00 Mol_Num
|
||||
Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 0.00000E+00 Mol_Num
|
||||
O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 0.00000E+00 Mol_Num
|
||||
OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 0.00000E+00 Mol_Num
|
||||
H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 3.60968E-13 Mol_Num
|
||||
H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 1.20348E+02 Mol_Num
|
||||
H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 2.25617E-20 Mol_Num
|
||||
NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 1.84225E-52 Mol_Num
|
||||
O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 1.54458E-35 Mol_Num
|
||||
NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 0.00000E+00 Mol_Num
|
||||
OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 1.17668E-12 Mol_Num
|
||||
|
||||
|
||||
|
||||
|
|
@ -190,33 +190,33 @@ VCS CALCULATION METHOD
|
|||
--------------------------------------------------------------------------------
|
||||
Species Equilibrium moles Mole Fraction ChemPot/RT SpecUnkType
|
||||
--------------------------------------------------------------------------------
|
||||
NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0
|
||||
N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0
|
||||
NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0
|
||||
Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0
|
||||
H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0
|
||||
Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 0
|
||||
OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 0
|
||||
OH 3.7473450E-04 9.1461582E-08 -1.0769E+02 0
|
||||
CO2 0.0000000E+00 0.0000000E+00 -5.1513E+02 0
|
||||
Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 MolNum
|
||||
Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 MolNum
|
||||
H2O 9.7178674E+01 2.3718434E-02 -1.2400E+02 MolNum
|
||||
H2 1.8736725E-04 4.5730791E-08 -3.2618E+01 MolNum
|
||||
H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 MolNum
|
||||
NaCl 3.9996395E-29 9.7619345E-33 -1.7452E+02 MolNum
|
||||
O2 8.9465959E-66 2.1835989E-69 -1.8277E+02 MolNum
|
||||
NaCl 3.9996395E-29 9.7619344E-33 -1.7452E+02 MolNum
|
||||
O2 8.9465918E-66 2.1835979E-69 -1.8277E+02 MolNum
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
|ComponentID| 0 1 2 3 4 5 6 | |
|
||||
| Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | |
|
||||
NonComponent | Moles | 4.79e+03 4e+03 1.9e+03 212 1.84e-06 0.000375 0 | DG/RT Rxn |
|
||||
| Components| N2 NaCl(S) Na+ H2O(L) OH- OH CO2 | |
|
||||
NonComponent | Moles | 4e+03 4.79e+03 212 1.9e+03 1.84e-06 0.000375 0 | DG/RT Rxn |
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
7 H+ | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 |
|
||||
8 H2O | 97.2 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -3.15e-10 |
|
||||
9 NaCl | 4e-29 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | -5.03e-11 |
|
||||
10 Na+ | 212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 3.93e-10 |
|
||||
11 H2 | 0.000187 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -6.93e-10 |
|
||||
12 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 |
|
||||
7 H+ | 1.84e-06 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | 5.37e-10 |
|
||||
8 H2O | 97.2 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -4.55e-11 |
|
||||
9 NaCl | 4e-29 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | -4.15e-09 |
|
||||
10 O2 | 8.95e-66 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | -4.6e-07 |
|
||||
11 Cl- | 212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 6.5e-10 |
|
||||
12 H2 | 0.000187 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -1.96e-10 |
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
|
|
@ -228,8 +228,8 @@ VCS CALCULATION METHOD
|
|||
PhaseName | MolTarget | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | Gibbs Total |
|
||||
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
||||
0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 0 0 0 0 0 | -2.73006234953E+05 |
|
||||
1 air | 4.097e+03 | 97.2 194 0 8e+03 4e-29 4e-29 0 0 0 0 0 | -1.04327434124E+05 |
|
||||
2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676806E+05 |
|
||||
1 air | 4.097e+03 | 97.2 194 0 8e+03 4e-29 4e-29 0 0 0 0 0 | -1.04327434127E+05 |
|
||||
2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676804E+05 |
|
||||
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
||||
TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | -1.21286734588E+06 |
|
||||
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
||||
|
|
@ -256,32 +256,32 @@ Chemical Potentials of the Species: (dimensionless)
|
|||
(RT = 2.47896e+06 J/kmol)
|
||||
Name TMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 |
|
||||
N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 |
|
||||
NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 |
|
||||
Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00)
|
||||
H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 |
|
||||
Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00)
|
||||
OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00)
|
||||
OH 3.7473450E-04 -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 -3.3067997E+02 | 0.0000000E+00 | -5.1513E+02 |
|
||||
Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00)
|
||||
Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00)
|
||||
H2O 9.7178674E+01 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 |
|
||||
H2 1.8736725E-04 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 |
|
||||
H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00)
|
||||
NaCl 3.9996395E-29 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 |
|
||||
O2 8.9465959E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 |
|
||||
O2 8.9465918E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 |
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
Counters: Iterations Time (seconds)
|
||||
vcs_basopt: 3 NA
|
||||
vcs_TP: 36 NA
|
||||
vcs_basopt: 2 NA
|
||||
vcs_TP: 40 NA
|
||||
--------------------------------------------------------------------------------
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
TCounters: Num_Calls Total_Its Total_Time (seconds)
|
||||
vcs_basopt: 3 3 NA
|
||||
vcs_TP: 1 36 NA
|
||||
vcs_inest: 0 NA
|
||||
vcs_basopt: 2 2 NA
|
||||
vcs_TP: 1 40 NA
|
||||
vcs_inest: 1 NA
|
||||
vcs_TotalTime: NA
|
||||
|
||||
Results from vcs:
|
||||
|
|
|
|||
|
|
@ -2,8 +2,8 @@
|
|||
Temperature = 298.15 kelvin
|
||||
Pressure = 1.0132e+05 Pascal
|
||||
Total Volume = 100.41 m**3
|
||||
Number Basis optimizations = 3
|
||||
Number VCS iterations = 36
|
||||
Number Basis optimizations = 2
|
||||
Number VCS iterations = 40
|
||||
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
|
||||
|
|
|
|||
|
Loading…
Add table
Reference in a new issue