39b751d655
The various free functions are deprecated, along with the now unnecessary headers 'equil.h' and 'equilibrium.h'.
312 lines
17 KiB
Text
312 lines
17 KiB
Text
Number of elements = 3
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chem pot = -2.3e+07
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dg_corr = -1.57754e+08
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um_li_chempot = -1.65555e+08
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Trying VCS equilibrium solver
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Unknown Cantera EOS to VCSnonideal: 0
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Unknown Cantera EOS to VCSnonideal: 20
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Unknown Cantera EOS to VCSnonideal: 70
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================================================================================
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================ Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
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================================================================================
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_kMols
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LiCl(L) 0 MoltenSalt_electrolyte 7
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KCl(L) 0 MoltenSalt_electrolyte 3
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Li7Si3(S) 1 Li7Si3_and_Interstitials(S) 0.5
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Li(i) 1 Li7Si3_and_Interstitials(S) 0.005
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V(i) 1 Li7Si3_and_Interstitials(S) 0.495
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LiFixed 2 LiFixed 100
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol)
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MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01
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Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00
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LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02
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================================================================================
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================ Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
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================================================================================
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================================================================================
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==================== Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
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================================================================================
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_kMols
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LiCl(L) 0 MoltenSalt_electrolyte 7
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KCl(L) 0 MoltenSalt_electrolyte 3
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Li7Si3(S) 1 Li7Si3_and_Interstitials(S) 0.5
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Li(i) 1 Li7Si3_and_Interstitials(S) 0.005
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V(i) 1 Li7Si3_and_Interstitials(S) 0.495
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LiFixed 2 LiFixed 100
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol)
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MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01
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Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00
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LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02
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================================================================================
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==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
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================================================================================
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================================================================================
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==================== VCS_PROB: PROBLEM STATEMENT ===============================
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================================================================================
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Solve a constant T, P problem:
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T = 625.15 K
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Pres = 1 atm
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_Moles Species_Type
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LiCl(L) 0 MoltenSalt_electrolyte 7 Mol_Num
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KCl(L) 0 MoltenSalt_electrolyte 3 Mol_Num
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Li7Si3(S) 1 Li7Si3_and_Interstitials(S) 0.5 Mol_Num
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Li(i) 1 Li7Si3_and_Interstitials(S) 0.005 Mol_Num
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V(i) 1 Li7Si3_and_Interstitials(S) 0.495 Mol_Num
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LiFixed 2 LiFixed 100 Mol_Num
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles
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MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01
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Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00
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LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02
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Elemental Abundances: Target_kmol ElemType ElActive
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Li 1.105050000000E+02 0 1
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K 3.000000000000E+00 0 1
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Cl 1.000000000000E+01 0 1
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Si 1.500000000000E+00 0 1
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LC -5.551115123126E-17 3 1
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Chemical Potentials: (J/kmol)
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Species (phase) SS0ChemPot StarChemPot
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LiCl(L) MoltenSalt_electrolyte -4.46691e+08 -4.46691e+08
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KCl(L) -4.85963e+08 -4.85963e+08
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Li7Si3(S) Li7Si3_and_Interstitials(S) -4.2014e+08 -4.2014e+08
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Li(i) -1.52202e+07 -1.52202e+07
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V(i) 89800 89800
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LiFixed LiFixed -1.65555e+08 -1.65555e+08
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================================================================================
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==================== VCS_PROB: END OF PROBLEM STATEMENT ========================
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================================================================================
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VCS CALCULATION METHOD
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MultiPhase Object
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6 SPECIES
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5 ELEMENTS
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5 COMPONENTS
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3 PHASES
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PRESSURE 101325 Pa
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TEMPERATURE 625.150 K
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PHASE1 INERTS 0.000
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PHASE2 INERTS 0.000
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ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type
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Li 1.105050000000E+02 1.105050000000E+02 0
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K 3.000000000000E+00 3.000000000000E+00 0
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Cl 1.000000000000E+01 1.000000000000E+01 0
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Si 1.500000000000E+00 1.500000000000E+00 0
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LC 0.000000000000E+00 -6.071532165919E-17 3
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USER ESTIMATE OF EQUILIBRIUM
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Stan. Chem. Pot. in J/kmol
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SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type
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Li K Cl Si LC_1 PhaseID
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LiFixed 1 0 0 0 0 2 -1.65555E+08 1.00000E+02 Mol_Num
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LiCl(L) 1 0 1 0 0 0 -4.46691E+08 7.00000E+00 Mol_Num
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KCl(L) 0 1 1 0 0 0 -4.85963E+08 3.00000E+00 Mol_Num
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Li7Si3(S) 7 0 0 3 -1 1 -4.20140E+08 5.00000E-01 Mol_Num
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V(i) 0 0 0 0 1 1 8.98000E+04 4.95000E-01 Mol_Num
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Li(i) 1 0 0 0 1 1 -1.52202E+07 5.00000E-03 Mol_Num
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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VCS_TP REPORT
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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Temperature = 6.3e+02 Kelvin
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Pressure = 1.0132e+05 Pa
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total Volume = 5.5343 m**3
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--------------------------------------------------------------------------------
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Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType
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--------------------------------------------------------------------------------
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LiFixed 1.0000500E+02 1.0000000E+00 -3.1851E+01 0
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LiCl(L) 7.0000000E+00 7.0000000E-01 -8.6601E+01 0
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KCl(L) 3.0000000E+00 3.0000000E-01 -9.6036E+01 0
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Li7Si3(S) 5.0000000E-01 5.0000000E-01 -8.1524E+01 0
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V(i) 5.0000000E-01 5.0000000E-01 -6.7587E-01 0
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Li(i) 1.3977687E-13 1.3977687E-13 -3.2527E+01 KMolNum
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--------------------------------------------------------------------------------
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-----------------------------------------------------------------------------------------------
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|ComponentID| 0 1 2 3 4 | |
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| Components| LiFixed LiCl(L) KCl(L) Li7Si3(S) V(i) | |
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NonComponent | Moles | 100 7 3 0.5 0.5 | DG/RT Rxn |
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-----------------------------------------------------------------------------------------------
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5 Li(i) | 1.4e-13 | -1.00 0.00 0.00 0.00 -1.00 | -1.67e-15 |
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-----------------------------------------------------------------------------------------------
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------------------------------------------------------------------------------------------------------------
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| ElementID | 0 1 2 3 4 | |
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| Element | Li K Cl Si LC_1_Li7Si | |
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PhaseName |KMolTarget | 111 3 10 1.5 0 | Gibbs Total |
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------------------------------------------------------------------------------------------------------------
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0 MoltenSalt_e | 1.000e+01 | 7 3 10 0 0 | -8.94316801288E+02 |
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1 Li7Si3_and_I | 1.000e+00 | 3.5 0 0 1.5 -5.57e-17 | -4.10997872170E+01 |
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2 LiFixed | 1.000e+02 | 100 0 0 0 0 | -3.18526476251E+03 |
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------------------------------------------------------------------------------------------------------------
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TOTAL | 1.110e+02 | 111 3 10 1.5 -5.57e-17 | -4.12068135102E+03 |
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------------------------------------------------------------------------------------------------------------
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Total Dimensionless Gibbs Free Energy = G/RT = -4.1206814E+03
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Elemental Abundances (kmol): Actual Target Type ElActive
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Li 1.105050000000E+02 1.105050000000E+02 0 1
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K 3.000000000000E+00 3.000000000000E+00 0 1
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Cl 1.000000000000E+01 1.000000000000E+01 0 1
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Si 1.500000000000E+00 1.500000000000E+00 0 1
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LC -5.572421580530E-17 0.000000000000E+00 3 1
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---------------------------------------------------------------------------------------------
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Chemical Potentials of the Species: (dimensionless)
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(RT = 5.19779e+06 J/kmol)
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Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)|
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---------------------------------------------------------------------------------------------------------------------------------------------------
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LiFixed 1.0000500E+02 -3.1851055E+01 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -3.1851E+01 | | -3.185264763E+03 |
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LiCl(L) 7.0000000E+00 -8.5938589E+01 -3.0594076E-01 -3.5667494E-01 | 0.0000000E+00 | -8.6601E+01 | | -6.062084343E+02 |
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KCl(L) 3.0000000E+00 -9.3494204E+01 -1.3379456E+00 -1.2039728E+00 | 0.0000000E+00 | -9.6036E+01 | | -2.881083670E+02 |
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Li7Si3(S) 5.0000000E-01 -8.0830557E+01 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -8.1524E+01 | | -4.076185191E+01 |
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V(i) 5.0000000E-01 1.7276566E-02 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -6.7587E-01 | | -3.379353072E-01 |
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Li(i) 1.3977687E-13 -2.9281966E+00 0.0000000E+00 -2.9598729E+01 | 0.0000000E+00 | -3.2527E+01 | | -4.546511725E-12 |
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-4.120681351E+03
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---------------------------------------------------------------------------------------------------------------------------------------------------
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Counters: Iterations Time (seconds)
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vcs_basopt: 1 NA
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vcs_TP: 3 NA
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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TCounters: Num_Calls Total_Its Total_Time (seconds)
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vcs_basopt: 1 1 NA
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vcs_TP: 1 3 NA
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vcs_inest: 0 NA
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vcs_TotalTime: NA
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Results from vcs:
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Temperature = 625.15 Kelvin
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Pressure = 101325 Pa
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-------------------------------------------------------------
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Name Mole_Number(kmol) Mole_Fraction Chem_Potential (J/kmol)
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-------------------------------------------------------------
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LiCl(L) 7.000e+00 7.000e-01 -4.501e+08
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KCl(L) 3.000e+00 3.000e-01 -4.992e+08
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Li7Si3(S) 5.000e-01 5.000e-01 -4.237e+08
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Li(i) 1.398e-13 1.398e-13 -1.691e+08
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V(i) 5.000e-01 5.000e-01 -3.513e+06
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LiFixed 1.000e+02 1.000e+00 -1.656e+08
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-------------------------------------------------------------
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VCS solver succeeded
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*************** MoltenSalt_electrolyte *****************
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Moles: 10
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MoltenSalt_electrolyte:
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temperature 625.15 K
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pressure 101325 Pa
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density 2042.12 kg/m^3
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mean mol. weight 52.0409 amu
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1 kg 1 kmol
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----------- ------------
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enthalpy -7.38456e+06 -3.843e+08 J
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internal energy -7.38461e+06 -3.843e+08 J
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entropy 2475.86 1.288e+05 J/K
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Gibbs function -8.93235e+06 -4.648e+08 J
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heat capacity c_p 1331.6 6.93e+04 J/K
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heat capacity c_v 1171.83 6.098e+04 J/K
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X Y Chem. Pot. / RT
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------------- ------------ ------------
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LiCl(L) 0.7 0.570236 -86.6012
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KCl(L) 0.3 0.429764 -96.0361
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*************** Li7Si3_and_Interstitials(S) *****************
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Moles: 1
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Li7Si3_and_Interstitials(S):
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temperature 625.15 K
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pressure 101325 Pa
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density 1390 kg/m^3
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mean mol. weight 66.4218 amu
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1 kg 1 kmol
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----------- ------------
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enthalpy -2.50059e+06 -1.661e+08 J
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internal energy -2.50088e+06 -1.661e+08 J
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entropy 6115.97 4.062e+05 J/K
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Gibbs function -6.32399e+06 -4.201e+08 J
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heat capacity c_p 4196.84 2.788e+05 J/K
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heat capacity c_v 4196.84 2.788e+05 J/K
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X Y Chem. Pot. / RT
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------------- ------------ ------------
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Li7Si3(S) 0.5 1 -80.8306
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Li(i) 1.39777e-13 1.46065e-14 -31.8338
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V(i) 0.5 7.52765e-23 0.0172766
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*************** LiFixed *****************
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Moles: 100.005
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LiFixed:
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temperature 625.15 K
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pressure 101325 Pa
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density 0.001 kg/m^3
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mean mol. weight 6.941 amu
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1 kg 1 kmol
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----------- ------------
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enthalpy -2.38518e+07 -1.656e+08 J
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internal energy -1.23977e+14 -8.605e+14 J
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entropy 0 0 J/K
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Gibbs function -2.38518e+07 -1.656e+08 J
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heat capacity c_p 0 0 J/K
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heat capacity c_v 0 0 J/K
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X Y Chem. Pot. / RT
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------------- ------------ ------------
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LiFixed 1 1 -31.8511
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