c5f28afd19
class. This means that the function can be modified depending on the inheritance. This allows for the printout of molalities and pH's for liquid phases where appropriate. Took out a duplicate function, report(), in the Cantera namespace. There was one in cxxutils.cpp and one in phasereport.cpp.
392 lines
24 KiB
Text
392 lines
24 KiB
Text
Unknown Cantera EOS to VCSnonideal: 45012
|
|
|
|
================================================================================
|
|
================ Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
|
|
================================================================================
|
|
Phase IDs of species
|
|
species phaseID phaseName Initial_Estimated_gMols
|
|
H2O(L) 0 NaCl_electrolyte 2000
|
|
Cl- 0 NaCl_electrolyte 0
|
|
H+ 0 NaCl_electrolyte 0
|
|
Na+ 0 NaCl_electrolyte 0
|
|
OH- 0 NaCl_electrolyte 0
|
|
O2 1 air 0
|
|
H2 1 air 0
|
|
CO2 1 air 0
|
|
H2O 1 air 0
|
|
NaCl 1 air 0
|
|
N2 1 air 4000
|
|
OH 1 air 0
|
|
NaCl(S) 2 NaCl(S) 5000
|
|
|
|
--------------------------------------------------------------------------------
|
|
Information about phases
|
|
PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(gmol)
|
|
NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+03
|
|
air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+03
|
|
NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+03
|
|
|
|
================================================================================
|
|
================ Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
|
|
================================================================================
|
|
|
|
|
|
================================================================================
|
|
==================== Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
|
|
================================================================================
|
|
|
|
Phase IDs of species
|
|
species phaseID phaseName Initial_Estimated_gMols
|
|
H2O(L) 0 NaCl_electrolyte 2000
|
|
Cl- 0 NaCl_electrolyte 0
|
|
H+ 0 NaCl_electrolyte 0
|
|
Na+ 0 NaCl_electrolyte 0
|
|
OH- 0 NaCl_electrolyte 0
|
|
O2 1 air 0
|
|
H2 1 air 0
|
|
CO2 1 air 0
|
|
H2O 1 air 0
|
|
NaCl 1 air 0
|
|
N2 1 air 4000
|
|
OH 1 air 0
|
|
NaCl(S) 2 NaCl(S) 5000
|
|
|
|
--------------------------------------------------------------------------------
|
|
Information about phases
|
|
PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(gmol)
|
|
NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+03
|
|
air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+03
|
|
NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+03
|
|
|
|
================================================================================
|
|
==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
|
|
================================================================================
|
|
|
|
|
|
================================================================================
|
|
==================== VCS_PROB: PROBLEM STATEMENT ===============================
|
|
================================================================================
|
|
|
|
Solve a constant T, P problem:
|
|
T = 298.15 K
|
|
Pres = 0.999951 atm
|
|
|
|
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
|
|
|
|
--------------------------------------------------------------------------------
|
|
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
|
|
|
|
Elemental Abundances: Target_gmol ElemType ElActive
|
|
O 2.000000000000E+03 0 1
|
|
H 4.000000000000E+03 0 1
|
|
C 0.000000000000E+00 0 1
|
|
Fe 0.000000000000E+00 0 1
|
|
Si 0.000000000000E+00 0 1
|
|
N 8.000000000000E+03 0 1
|
|
Na 5.000000000000E+03 0 1
|
|
Cl 5.000000000000E+03 0 1
|
|
E 0.000000000000E+00 1 0
|
|
cn 0.000000000000E+00 2 1
|
|
Ca 0.000000000000E+00 0 1
|
|
|
|
Chemical Potentials: (J/kmol)
|
|
Species (phase) SS0ChemPot StarChemPot
|
|
H2O(L) NaCl_electrolyte -3.06686e+08 -3.06686e+08
|
|
Cl- -1.83974e+08 -1.83974e+08
|
|
H+ 0 0
|
|
Na+ -2.57752e+08 -2.57752e+08
|
|
OH- -2.26784e+08 -2.26784e+08
|
|
O2 air -6.1165e+07 -6.1165e+07
|
|
H2 -3.89624e+07 -3.89624e+07
|
|
CO2 -4.57249e+08 -4.57249e+08
|
|
H2O -2.98124e+08 -2.98124e+08
|
|
NaCl -2.49904e+08 -2.49904e+08
|
|
N2 -5.71282e+07 -5.71282e+07
|
|
OH -2.26793e+08 -2.26793e+08
|
|
NaCl(S) NaCl(S) -4.3262e+08 -4.3262e+08
|
|
|
|
================================================================================
|
|
==================== VCS_PROB: END OF PROBLEM STATEMENT ========================
|
|
================================================================================
|
|
|
|
VCS CALCULATION METHOD
|
|
|
|
MultiPhase Object
|
|
|
|
|
|
13 SPECIES 11 ELEMENTS 7 COMPONENTS
|
|
5 PHASE1 SPECIES 7 PHASE2 SPECIES 1 SINGLE SPECIES PHASES
|
|
|
|
PRESSURE 101325.000 ATM
|
|
TEMPERATURE 298.150 K
|
|
PHASE1 INERTS 0.000
|
|
PHASE2 INERTS 0.000
|
|
|
|
ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type
|
|
|
|
O 2.000000000000E+03 2.000000000000E+03 0
|
|
H 4.000000000000E+03 4.000000000000E+03 0
|
|
C 0.000000000000E+00 0.000000000000E+00 0
|
|
N 8.000000000000E+03 8.000000000000E+03 0
|
|
Na 5.000000000000E+03 5.000000000000E+03 0
|
|
Cl 5.000000000000E+03 5.000000000000E+03 0
|
|
cn 0.000000000000E+00 0.000000000000E+00 2
|
|
Fe 0.000000000000E+00 0.000000000000E+00 0
|
|
E 0.000000000000E+00 0.000000000000E+00 1
|
|
Si 0.000000000000E+00 0.000000000000E+00 0
|
|
Ca 0.000000000000E+00 0.000000000000E+00 0
|
|
|
|
USER 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
|
|
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
|
|
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
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
VCS_TP REPORT
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
Temperature = 3e+02 Kelvin
|
|
Pressure = 1.0132e+05 Atmos
|
|
Volume = 1.0041e+05 cm**3
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
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
|
|
H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0
|
|
Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0
|
|
H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 0
|
|
OH 3.7473450E-04 9.1461582E-08 -1.0769E+02 0
|
|
CO2 0.0000000E+00 0.0000000E+00 -5.1513E+02 0
|
|
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
|
|
OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 MolNum
|
|
NaCl 3.9996395E-29 9.7619345E-33 -1.7452E+02 MolNum
|
|
O2 8.9465959E-66 2.1835989E-69 -1.8277E+02 MolNum
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
|ComponentID| 0 1 2 3 4 5 6 | |
|
|
| Components| NaCl(S) N2 H2O(L) Na+ H+ OH CO2 | |
|
|
NonComponent | Moles | 4.79e+03 4e+03 1.9e+03 212 1.84e-06 0.000375 0 | DG/RT Rxn |
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
7 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 |
|
|
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 Cl- | 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 OH- | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 |
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
| ElementID | 0 1 2 3 4 5 6 7 8 9 10 | |
|
|
| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
|
|
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 -5.56e-15 0 5.56e-15 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 |
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 -5.56e-15 0 5.56e-15 0 0 | -1.21286734588E+06 |
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+06
|
|
|
|
Elemental Abundances: Actual Target Type ElActive
|
|
O 2.000000000000E+03 2.000000000000E+03 0 1
|
|
H 4.000000000000E+03 4.000000000000E+03 0 1
|
|
C 0.000000000000E+00 0.000000000000E+00 0 1
|
|
N 8.000000000000E+03 8.000000000000E+03 0 1
|
|
Na 5.000000000000E+03 5.000000000000E+03 0 1
|
|
Cl 5.000000000000E+03 5.000000000000E+03 0 1
|
|
cn -5.561230390582E-15 0.000000000000E+00 2 1
|
|
Fe 0.000000000000E+00 0.000000000000E+00 0 1
|
|
E 5.561230390582E-15 0.000000000000E+00 1 0
|
|
Si 0.000000000000E+00 0.000000000000E+00 0 1
|
|
Ca 0.000000000000E+00 0.000000000000E+00 0 1
|
|
|
|
|
|
---------------------------------------------------------------------------------------------
|
|
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 |
|
|
H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 |
|
|
Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00)
|
|
H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 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 |
|
|
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 |
|
|
OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 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 |
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Counters: Iterations Time (seconds)
|
|
vcs_basopt: 3 0.00000E+00
|
|
vcs_TP: 36 1.66000E+00
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
|
|
TCounters: Num_Calls Total_Its Total_Time (seconds)
|
|
vcs_basopt: 3 3 0.00000E+00
|
|
vcs_TP: 1 36 1.66000E+00
|
|
vcs_inest: 0 0.00000E+00
|
|
vcs_TotalTime: 1.68000E+00
|
|
|
|
Results from vcs:
|
|
|
|
Temperature = 298.15 Kelvin
|
|
Pressure = 101325 Pa
|
|
|
|
-------------------------------------------------------------
|
|
Name Mole_Number(kmol) Mole_Fraction Chem_Potential (J/kmol)
|
|
-------------------------------------------------------------
|
|
H2O(L) 1.903e+00 8.176e-01 -3.074e+08
|
|
Cl- 2.123e-01 9.122e-02 -1.794e+08
|
|
H+ 1.842e-09 7.913e-10 -3.762e+07
|
|
Na+ 2.123e-01 9.122e-02 -2.532e+08
|
|
OH- 1.842e-09 7.913e-10 -2.698e+08
|
|
O2 8.947e-69 2.184e-69 -4.531e+08
|
|
H2 1.874e-07 4.573e-08 -8.086e+07
|
|
CO2 0.000e+00 0.000e+00 -1.000e+300
|
|
H2O 9.718e-02 2.372e-02 -3.074e+08
|
|
NaCl 4.000e-32 9.762e-33 -4.326e+08
|
|
N2 4.000e+00 9.763e-01 -5.719e+07
|
|
OH 3.747e-07 9.146e-08 -2.670e+08
|
|
NaCl(S) 4.788e+00 1.000e+00 -4.326e+08
|
|
-------------------------------------------------------------
|
|
*************** NaCl_electrolyte *****************
|
|
Moles: 2.32742
|
|
|
|
NaCl_electrolyte:
|
|
|
|
temperature 298.15 K
|
|
pressure 101325 Pa
|
|
density 1216.41 kg/m^3
|
|
mean mol. weight 20.0596 amu
|
|
potential 0 V
|
|
pH 6.59
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -1.35106e+07 -2.71e+08 J
|
|
internal energy -1.35107e+07 -2.71e+08 J
|
|
entropy 3304.61 6.629e+04 J/K
|
|
Gibbs function -1.44958e+07 -2.908e+08 J
|
|
heat capacity c_p 3053.16 6.125e+04 J/K
|
|
heat capacity c_v <not implemented>
|
|
|
|
X Molalities Chem.Pot. ChemPotSS ActCoeffMolal
|
|
(J/kmol) (J/kmol)
|
|
------------- ------------ ------------ ------------ ------------
|
|
H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303
|
|
Cl- 0.0912175 6.1932 -1.79421e+08 -1.83974e+08 1.01322
|
|
H+ 7.91271e-10 5.37232e-08 -3.76154e+07 0 4.78537
|
|
Na+ 0.0912175 6.1932 -2.53199e+08 -2.57752e+08 1.01322
|
|
OH- 7.91271e-10 5.37232e-08 -2.69784e+08 -2.26784e+08 0.545262
|
|
|
|
*************** air *****************
|
|
Moles: 4.09718
|
|
|
|
air:
|
|
|
|
temperature 298.15 K
|
|
pressure 101325 Pa
|
|
density 1.13533 kg/m^3
|
|
mean mol. weight 27.7763 amu
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -206497 -5.736e+06 J
|
|
internal energy -295744 -8.215e+06 J
|
|
entropy 6929.48 1.925e+05 J/K
|
|
Gibbs function -2.27252e+06 -6.312e+07 J
|
|
heat capacity c_p 1052.34 2.923e+04 J/K
|
|
heat capacity c_v 753.001 2.092e+04 J/K
|
|
|
|
X Y Chem. Pot. / RT
|
|
------------- ------------ ------------
|
|
O2 2.1836e-69 2.51554e-69 -182.771
|
|
H2 4.57308e-08 3.31893e-09 -32.6177
|
|
CO2 0 0
|
|
H2O 0.0237184 0.0153834 -124.003
|
|
NaCl 9.76193e-33 2.05395e-32 -174.517
|
|
N2 0.976281 0.984617 -23.0692
|
|
OH 9.14616e-08 5.60016e-08 -107.694
|
|
|
|
*************** NaCl(S) *****************
|
|
Moles: 4.7877
|
|
|
|
NaCl(S):
|
|
|
|
temperature 298.15 K
|
|
pressure 101325 Pa
|
|
density 2165 kg/m^3
|
|
mean mol. weight 58.4425 amu
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -7.03462e+06 -4.111e+08 J
|
|
internal energy -7.03467e+06 -4.111e+08 J
|
|
entropy 1233.85 7.211e+04 J/K
|
|
Gibbs function -7.4025e+06 -4.326e+08 J
|
|
heat capacity c_p 864.119 5.05e+04 J/K
|
|
heat capacity c_v 864.119 5.05e+04 J/K
|
|
|
|
X Y Chem. Pot. / RT
|
|
------------- ------------ ------------
|
|
NaCl(S) 1 1 -174.517
|
|
|
|
NUMBER OF SUCCESSES = 1
|
|
NUMBER OF FAILURES = 0
|