551 lines
33 KiB
Text
551 lines
33 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: 'Margules'
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vcs_Cantera_convert: Species Type 8 not known
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vcs_Cantera_convert: Species Type 8 not known
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Unknown Cantera EOS to VCSnonideal: 'LatticeSolid'
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vcs_Cantera_convert: Species Type 8 not known
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vcs_Cantera_convert: Species Type 1 not known
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vcs_Cantera_convert: Species Type 1 not known
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Unknown Cantera EOS to VCSnonideal: 'FixedChemPot'
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vcs_Cantera_convert: Species Type 1 not known
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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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-----------------------------------------------------------------------------
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--- Subroutine BASOPT called to calculate the number of components
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--- Formula Matrix used in BASOPT calculation
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--- Active | 1 1 1 1 1
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--- Species | Li K Cl Si LC_1_Li7
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--- LiCl(L) | 1 0 1 0 0
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--- KCl(L) | 0 1 1 0 0
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--- Li7Si3(S) | 7 0 0 3 -1
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--- Li(i) | 1 0 0 0 1
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--- V(i) | 0 0 0 0 1
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--- LiFixed | 1 0 0 0 0
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--- LiFixed ( 1e+02) replaces LiCl(L) ( 7) as component 0
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--- LiCl(L) ( 7) replaces KCl(L) ( 3) as component 1
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--- KCl(L) ( 3) replaces Li7Si3(S) ( 0.5) as component 2
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--- Li7Si3(S) ( 0.5) replaces Li(i) ( 0.005) as component 3
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--- V(i) ( 0.49) remains as component 4
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-----------------------------------------------------------------------------
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--- Subroutine elem_rearrange() called to check stoich. coefficient matrix
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--- and to rearrange the element ordering once
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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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--- Subroutine vcs_dfe called for all species
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-----------------------------------------------------------------------------
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--- Subroutine BASOPT called to reevaluate the components
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--- Formula Matrix used in BASOPT calculation
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--- Active | 1 1 1 1 1
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--- Species | Li K Cl Si LC_1_Li7
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--- LiFixed | 1 0 0 0 0
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--- LiCl(L) | 1 0 1 0 0
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--- KCl(L) | 0 1 1 0 0
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--- Li7Si3(S) | 7 0 0 3 -1
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--- V(i) | 0 0 0 0 1
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--- Li(i) | 1 0 0 0 1
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--- LiFixed ( 1e+02) remains as component 0
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--- LiCl(L) ( 7) remains as component 1
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--- KCl(L) ( 3) remains as component 2
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--- Li7Si3(S) ( 0.5) remains as component 3
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--- V(i) ( 0.49) remains as component 4
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--- Components: 0 1 2 3 4
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--- Components Moles: 1.000E+02 7.000E+00 3.000E+00 5.000E-01 4.950E-01
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--- NonComponent| Moles | LiFixed LiCl(L) KCl(L) Li7Si3(S) V(i)
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--- 5 Li(i) | 5.000E-03| -1.000 +0.000 +0.000 +0.000 -1.000
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--- largest error in Stoich coeff = 0 at rxn = 0 Li(i) element = 0 Li
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-----------------------------------------------------------------------------
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--- Subroutine vcs_deltag called for all noncomponents
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--- Species Status decision is reevaluated: All species are minor except for:
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--- LiFixed : (COMP) 100 Major Species
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--- LiCl(L) : (COMP) 7 Major Species
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--- KCl(L) : (COMP) 3 Major Species
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--- Li7Si3(S) : (COMP) 0.5 Major Species
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--- V(i) : (COMP) 0.495 Major Species
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--- Li(i) : 0.005 Major Species
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---
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--- Element Abundance check passed
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==============================================================================================================
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Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species)
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--- vcs_popPhaseID() called
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--- Phase Status F_e MoleNum
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--------------------------------------------------------------------------
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--- MoltenSalt_electrolyte 2 NA 1.000e+01
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--- Li7Si3_and_Interstitials(S) 2 NA 1.000e+00
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--- LiFixed 2 NA 1.000e+02
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---------------------------------------------------------------------
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----------------------------------------------------------------------------------
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--- Subroutine vcs_RxnStepSizes called - Details:
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----------------------------------------------------------------------------------
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--- Species KMoles Rxn_Adjustment DeltaG | Comment
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--- Li(i) 5.0000E-03 -5.0000E-03 2.4310E+01 | Delta damped from -0.120337 to -0.005 due to Li(i) going negative
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----------------------------------------------------------------------------------
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--- Main Loop Treatment of each non-component species - Full Calculation:
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--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
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--- Li(i) 1 5.0000E-03 5.0000E-04-4.5000E-03 | initial nonpos kmoles= 0.000E+00
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--- LiFixed c 1.0000E+02 1.0000E+02 4.5000E-03 |
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--- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 |
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--- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 |
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--- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 |
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--- V(i) c 4.9500E-01 4.9950E-01 4.5000E-03 |
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--------------------------------------------------------------------------------
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--- Finished Main Loop
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--- Subroutine vcs_dfe called for all species using tentative solution
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--- Subroutine vcs_deltag called for all noncomponents
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--- Total Old Dimensionless Gibbs Free Energy = -4.1205696172077E+03
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--- Total tentative Dimensionless Gibbs Free Energy = -4.1206756453367E+03
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--- subroutine FORCE: Beginning Slope = -0.109397
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--- subroutine FORCE: End Slope = -0.0989949
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--- subroutine FORCE produced no adjustments, s2 < 0
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-------------------------------------------------------------------------------------------------------
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--- Summary of the Update (all species):
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--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
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--- LiFixed 1.000000E+02 1.000045E+02 -3.185109E+01 -3.185109E+01
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--- LiCl(L) 7.000000E+00 7.000000E+00 -8.660131E+01 -8.660131E+01
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--- KCl(L) 3.000000E+00 3.000000E+00 -9.603624E+01 -9.603624E+01
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--- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152380E+01 -8.152380E+01
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--- V(i) 4.950000E-01 4.995000E-01 -6.859209E-01 -6.768711E-01
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--- Li(i) 1 5.000000E-03 5.000000E-04 -8.226517E+00 -1.052910E+01 2.431050E+01 2.199886E+01
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--- Norms of Delta G(): 2.431050E+01 2.199886E+01
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--- Phase_Name KMoles(after update)
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--- --------------------------------------------------
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--- MoltenSalt_electrolyte = 1.0000000E+01
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--- Li7Si3_and_Interstitials(S) = 1.0000000E+00
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--- LiFixed = 1.0000450E+02
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-------------------------------------------------------------------------------------------------------
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--- Total Old Dimensionless Gibbs Free Energy = -4.1205696172077E+03
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--- Total New Dimensionless Gibbs Free Energy = -4.1206756453367E+03
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--- Increment counter increased, step is accepted: 1
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--- Normal element abundance check - passed
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--- Check for an optimum basis passed
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--- Reevaluate major-minor status of noncomponents:
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--- Noncomponent turned from major to minor: Li(i)
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MAJOR SPECIES CONVERGENCE achieved (because there are no major species)
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--- Equilibrium check for minor species: Li(i) failed
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==============================================================================================================
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Iteration = 1, Iterations since last evaluation of optimal basis = 1 (all species)
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--- vcs_popPhaseID() called
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--- Phase Status F_e MoleNum
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--------------------------------------------------------------------------
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--- MoltenSalt_electrolyte 2 NA 1.000e+01
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--- Li7Si3_and_Interstitials(S) 2 NA 1.000e+00
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--- LiFixed 2 NA 1.000e+02
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---------------------------------------------------------------------
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----------------------------------------------------------------------------------
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--- Subroutine vcs_RxnStepSizes called - Details:
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----------------------------------------------------------------------------------
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--- Species KMoles Rxn_Adjustment DeltaG | Comment
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--- Li(i) 5.0000E-04 0.0000E+00 2.1999E+01 | Skipped: IC = 0 and DG >0: 2.200E+01
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----------------------------------------------------------------------------------
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--- Main Loop Treatment of each non-component species - Full Calculation:
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--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
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--- Li(i) 0 5.0000E-04 1.3963E-13-5.0000E-04 | minor species alternative calc
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--- LiFixed c 1.0000E+02 1.0000E+02 5.0000E-04 |
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--- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 |
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--- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 |
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--- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 |
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--- V(i) c 4.9950E-01 5.0000E-01 5.0000E-04 |
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--------------------------------------------------------------------------------
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--- Finished Main Loop
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--- Subroutine vcs_dfe called for all species using tentative solution
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--- Subroutine vcs_deltag called for all noncomponents
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--- Total Old Dimensionless Gibbs Free Energy = -4.1206756453367E+03
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--- Total tentative Dimensionless Gibbs Free Energy = -4.1206861445167E+03
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--- subroutine FORCE: Beginning Slope = -0.0109994
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--- subroutine FORCE: End Slope = 5.0019e-07
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--- subroutine FORCE produced no adjustments (al = 0.999955)
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-------------------------------------------------------------------------------------------------------
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--- Summary of the Update (all species):
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--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
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--- LiFixed 1.000045E+02 1.000050E+02 -3.185109E+01 -3.185109E+01
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--- LiCl(L) 7.000000E+00 7.000000E+00 -8.660131E+01 -8.660131E+01
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--- KCl(L) 3.000000E+00 3.000000E+00 -9.603624E+01 -9.603624E+01
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--- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152380E+01 -8.152380E+01
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--- V(i) 4.995000E-01 5.000000E-01 -6.768711E-01 -6.758706E-01
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--- Li(i) 0 5.000000E-04 1.396324E-13 -1.052910E+01 -3.252796E+01 2.199886E+01 -1.000381E-03
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--- Norms of Delta G(): 2.199886E+01 1.000381E-03
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--- Phase_Name KMoles(after update)
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--- --------------------------------------------------
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--- MoltenSalt_electrolyte = 1.0000000E+01
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--- Li7Si3_and_Interstitials(S) = 1.0000000E+00
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--- LiFixed = 1.0000500E+02
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-------------------------------------------------------------------------------------------------------
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--- Total Old Dimensionless Gibbs Free Energy = -4.1206756453367E+03
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--- Total New Dimensionless Gibbs Free Energy = -4.1206861445167E+03
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--- Increment counter increased, step is accepted: 2
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--- Normal element abundance check - passed
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--- Check for an optimum basis passed
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--- Reevaluate major-minor status of noncomponents:
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MAJOR SPECIES CONVERGENCE achieved (because there are no major species)
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--- Equilibrium check for minor species: Li(i) failed
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==============================================================================================================
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Iteration = 2, Iterations since last evaluation of optimal basis = 2 (all species)
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--- vcs_popPhaseID() called
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--- Phase Status F_e MoleNum
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--------------------------------------------------------------------------
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--- MoltenSalt_electrolyte 2 NA 1.000e+01
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--- Li7Si3_and_Interstitials(S) 2 NA 1.000e+00
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--- LiFixed 2 NA 1.000e+02
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---------------------------------------------------------------------
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----------------------------------------------------------------------------------
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--- Subroutine vcs_RxnStepSizes called - Details:
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----------------------------------------------------------------------------------
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--- Species KMoles Rxn_Adjustment DeltaG | Comment
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--- Li(i) 1.3963E-13 1.3969E-16 -1.0004E-03 | Normal calc: diag adjusted from 7.16166e+12 to 7.16166e+12 due to act coeff
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----------------------------------------------------------------------------------
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--- Main Loop Treatment of each non-component species - Full Calculation:
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--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
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--- Li(i) 0 1.3963E-13 1.3977E-13 1.3976E-16 | minor species alternative calc
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--- LiFixed c 1.0000E+02 1.0000E+02-1.3976E-16 |
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--- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 |
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--- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 |
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--- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 |
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--- V(i) c 5.0000E-01 5.0000E-01-1.3976E-16 |
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--------------------------------------------------------------------------------
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--- Finished Main Loop
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--- Subroutine vcs_dfe called for all species using tentative solution
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--- Subroutine vcs_deltag called for all noncomponents
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--- Total Old Dimensionless Gibbs Free Energy = -4.1206861445167E+03
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--- Total tentative Dimensionless Gibbs Free Energy = -4.1206861445167E+03
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--- subroutine FORCE: Beginning Slope = -1.39809e-19
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--- subroutine FORCE: End Slope = 0
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--- subroutine FORCE produced no adjustments, s2 < 0
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-------------------------------------------------------------------------------------------------------
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--- Summary of the Update (all species):
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--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
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--- LiFixed 1.000050E+02 1.000050E+02 -3.185109E+01 -3.185109E+01
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--- LiCl(L) 7.000000E+00 7.000000E+00 -8.660131E+01 -8.660131E+01
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--- KCl(L) 3.000000E+00 3.000000E+00 -9.603624E+01 -9.603624E+01
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--- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152380E+01 -8.152380E+01
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--- V(i) 5.000000E-01 5.000000E-01 -6.758706E-01 -6.758706E-01
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--- Li(i) 0 1.396324E-13 1.397722E-13 -3.252796E+01 -3.252696E+01 -1.000381E-03 0.000000E+00
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--- Norms of Delta G(): 1.000381E-03 0.000000E+00
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--- Phase_Name KMoles(after update)
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--- --------------------------------------------------
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--- MoltenSalt_electrolyte = 1.0000000E+01
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--- Li7Si3_and_Interstitials(S) = 1.0000000E+00
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--- LiFixed = 1.0000500E+02
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-------------------------------------------------------------------------------------------------------
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--- Total Old Dimensionless Gibbs Free Energy = -4.1206861445167E+03
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--- Total New Dimensionless Gibbs Free Energy = -4.1206861445167E+03
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--- Increment counter increased, step is accepted: 3
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--- Normal element abundance check - passed
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--- Check for an optimum basis passed
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--- Reevaluate major-minor status of noncomponents:
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MAJOR SPECIES CONVERGENCE achieved (because there are no major species)
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--- Equilibrium check for minor species: CONVERGENCE achieved
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MAJOR SPECIES CONVERGENCE achieved (because there are no major species)
|
|
--- Equilibrium check for minor species: CONVERGENCE achieved
|
|
--- Check the Full Element Abundances: passed
|
|
--- Start rechecking deleted species in multispec phases
|
|
--- Subroutine vcs_dfe called for all species
|
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
|
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VCS_TP REPORT
|
|
--------------------------------------------------------------------------------
|
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--------------------------------------------------------------------------------
|
|
Temperature = 6.3e+02 Kelvin
|
|
Pressure = 1.0132e+05 Pa
|
|
total Volume = 5.5343 m**3
|
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--------------------------------------------------------------------------------
|
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Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType
|
|
--------------------------------------------------------------------------------
|
|
LiFixed 1.0000500E+02 1.0000000E+00 -3.1851E+01 0
|
|
LiCl(L) 7.0000000E+00 7.0000000E-01 -8.6601E+01 0
|
|
KCl(L) 3.0000000E+00 3.0000000E-01 -9.6036E+01 0
|
|
Li7Si3(S) 5.0000000E-01 5.0000000E-01 -8.1524E+01 0
|
|
V(i) 5.0000000E-01 5.0000000E-01 -6.7587E-01 0
|
|
Li(i) 1.3977220E-13 1.3977220E-13 -3.2527E+01 KMolNum
|
|
--------------------------------------------------------------------------------
|
|
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|
|
-----------------------------------------------------------------------------------------------
|
|
|ComponentID| 0 1 2 3 4 | |
|
|
| Components| LiFixed LiCl(L) KCl(L) Li7Si3(S) V(i) | |
|
|
NonComponent | Moles | 100 7 3 0.5 0.5 | DG/RT Rxn |
|
|
-----------------------------------------------------------------------------------------------
|
|
5 Li(i) | 1.4e-13 | -1.00 0.00 0.00 0.00 -1.00 | 0 |
|
|
-----------------------------------------------------------------------------------------------
|
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|
|
------------------------------------------------------------------------------------------------------------
|
|
| ElementID | 0 1 2 3 4 | |
|
|
| Element | Li K Cl Si LC_1_Li7Si | |
|
|
PhaseName |KMolTarget | 111 3 10 1.5 0 | Gibbs Total |
|
|
------------------------------------------------------------------------------------------------------------
|
|
0 MoltenSalt_e | 1.000e+01 | 7 3 10 0 0 | -8.94317858985E+02 |
|
|
1 Li7Si3_and_I | 1.000e+00 | 3.5 0 0 1.5 -6.04e-17 | -4.10998353290E+01 |
|
|
2 LiFixed | 1.000e+02 | 100 0 0 0 0 | -3.18526845020E+03 |
|
|
------------------------------------------------------------------------------------------------------------
|
|
TOTAL | 1.110e+02 | 111 3 10 1.5 -6.04e-17 | -4.12068614452E+03 |
|
|
------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Total Dimensionless Gibbs Free Energy = G/RT = -4.1206861E+03
|
|
|
|
Elemental Abundances (kmol): Actual Target Type ElActive
|
|
Li 1.105050000000E+02 1.105050000000E+02 0 1
|
|
K 3.000000000000E+00 3.000000000000E+00 0 1
|
|
Cl 1.000000000000E+01 1.000000000000E+01 0 1
|
|
Si 1.500000000000E+00 1.500000000000E+00 0 1
|
|
LC -6.038819494728E-17 0.000000000000E+00 3 1
|
|
|
|
|
|
---------------------------------------------------------------------------------------------
|
|
Chemical Potentials of the Species: (dimensionless)
|
|
(RT = 5.19779e+06 J/kmol)
|
|
Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)|
|
|
---------------------------------------------------------------------------------------------------------------------------------------------------
|
|
LiFixed 1.0000500E+02 -3.1851092E+01 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -3.1851E+01 | | -3.185268450E+03 |
|
|
LiCl(L) 7.0000000E+00 -8.5938692E+01 -3.0594113E-01 -3.5667494E-01 | 0.0000000E+00 | -8.6601E+01 | | -6.062091532E+02 |
|
|
KCl(L) 3.0000000E+00 -9.3494315E+01 -1.3379472E+00 -1.2039728E+00 | 0.0000000E+00 | -9.6036E+01 | | -2.881087058E+02 |
|
|
Li7Si3(S) 5.0000000E-01 -8.0830653E+01 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -8.1524E+01 | | -4.076190003E+01 |
|
|
V(i) 5.0000000E-01 1.7276587E-02 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -6.7587E-01 | | -3.379352969E-01 |
|
|
Li(i) 1.3977220E-13 -2.9282001E+00 0.0000000E+00 -2.9598762E+01 | 0.0000000E+00 | -3.2527E+01 | | -4.546365171E-12 |
|
|
-4.120686145E+03
|
|
---------------------------------------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Counters: Iterations Time (seconds)
|
|
vcs_basopt: 1 NA
|
|
vcs_TP: 3 NA
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
|
|
TCounters: Num_Calls Total_Its Total_Time (seconds)
|
|
vcs_basopt: 1 1 NA
|
|
vcs_TP: 1 3 NA
|
|
vcs_inest: 0 NA
|
|
vcs_TotalTime: NA
|
|
|
|
Results from vcs:
|
|
|
|
Temperature = 625.15 Kelvin
|
|
Pressure = 101325 Pa
|
|
|
|
-------------------------------------------------------------
|
|
Name Mole_Number(kmol) Mole_Fraction Chem_Potential (J/kmol)
|
|
-------------------------------------------------------------
|
|
LiCl(L) 7.000e+00 7.000e-01 -4.501e+08
|
|
KCl(L) 3.000e+00 3.000e-01 -4.992e+08
|
|
Li7Si3(S) 5.000e-01 5.000e-01 -4.237e+08
|
|
Li(i) 1.398e-13 1.398e-13 -1.691e+08
|
|
V(i) 5.000e-01 5.000e-01 -3.513e+06
|
|
LiFixed 1.000e+02 1.000e+00 -1.656e+08
|
|
-------------------------------------------------------------
|
|
VCS solver succeeded
|
|
*************** MoltenSalt_electrolyte *****************
|
|
Moles: 10
|
|
|
|
MoltenSalt_electrolyte:
|
|
|
|
temperature 625.15 K
|
|
pressure 101325 Pa
|
|
density 2042.12 kg/m^3
|
|
mean mol. weight 52.0409 amu
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -7.3846e+06 -3.843e+08 J
|
|
internal energy -7.3846e+06 -3.843e+08 J
|
|
entropy 2475.9 1.288e+05 J/K
|
|
Gibbs function -8.9323e+06 -4.648e+08 J
|
|
heat capacity c_p 1331.6 6.93e+04 J/K
|
|
heat capacity c_v 1171.8 6.098e+04 J/K
|
|
|
|
X Y Chem. Pot. / RT
|
|
------------- ------------ ------------
|
|
LiCl(L) 0.7 0.570236 -86.6013
|
|
KCl(L) 0.3 0.429764 -96.0362
|
|
|
|
*************** Li7Si3_and_Interstitials(S) *****************
|
|
Moles: 1
|
|
|
|
Li7Si3_and_Interstitials(S):
|
|
|
|
temperature 625.15 K
|
|
pressure 101325 Pa
|
|
density 1390 kg/m^3
|
|
mean mol. weight 66.4218 amu
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -2.5006e+06 -1.661e+08 J
|
|
internal energy -2.5009e+06 -1.661e+08 J
|
|
entropy 6116 4.062e+05 J/K
|
|
Gibbs function -6.324e+06 -4.201e+08 J
|
|
heat capacity c_p 4196.8 2.788e+05 J/K
|
|
heat capacity c_v 4196.8 2.788e+05 J/K
|
|
|
|
X Y Chem. Pot. / RT
|
|
------------- ------------ ------------
|
|
Li7Si3(S) 0.5 1 -80.8307
|
|
Li(i) 1.39772e-13 1.4606e-14 -31.8338
|
|
V(i) 0.5 7.52765e-23 0.0172766
|
|
|
|
*************** LiFixed *****************
|
|
Moles: 100.005
|
|
|
|
LiFixed:
|
|
|
|
temperature 625.15 K
|
|
pressure 101325 Pa
|
|
density 0.001 kg/m^3
|
|
mean mol. weight 6.941 amu
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -2.3852e+07 -1.656e+08 J
|
|
internal energy -1.2398e+14 -8.605e+14 J
|
|
entropy 0 0 J/K
|
|
Gibbs function -2.3852e+07 -1.656e+08 J
|
|
heat capacity c_p 0 0 J/K
|
|
heat capacity c_v 0 0 J/K
|
|
|
|
X Y Chem. Pot. / RT
|
|
------------- ------------ ------------
|
|
LiFixed 1 1 -31.8511
|
|
|
|
|