Number of elements = 3 chem pot = -2.3e+07 dg_corr = -1.57754e+08 um_li_chempot = -1.65555e+08 Unknown Cantera EOS to VCSnonideal: 0 Unknown Cantera EOS to VCSnonideal: 20 Unknown Cantera EOS to VCSnonideal: 70 ================================================================================ ================ Cantera_to_vprob: START OF PROBLEM STATEMENT ==================== ================================================================================ Phase IDs of species species phaseID phaseName Initial_Estimated_kMols LiCl(L) 0 MoltenSalt_electrolyte 7 KCl(L) 0 MoltenSalt_electrolyte 3 Li7Si3(S) 1 Li7Si3_and_Interstitials(S) 0.5 Li(i) 1 Li7Si3_and_Interstitials(S) 0.005 V(i) 1 Li7Si3_and_Interstitials(S) 0.495 LiFixed 2 LiFixed 100 -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 ================================================================================ ================ Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== ================================================================================ ================================================================================ ==================== Cantera_to_vprob: START OF PROBLEM STATEMENT ==================== ================================================================================ Phase IDs of species species phaseID phaseName Initial_Estimated_kMols LiCl(L) 0 MoltenSalt_electrolyte 7 KCl(L) 0 MoltenSalt_electrolyte 3 Li7Si3(S) 1 Li7Si3_and_Interstitials(S) 0.5 Li(i) 1 Li7Si3_and_Interstitials(S) 0.005 V(i) 1 Li7Si3_and_Interstitials(S) 0.495 LiFixed 2 LiFixed 100 -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 ================================================================================ ==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== ================================================================================ ================================================================================ ==================== VCS_PROB: PROBLEM STATEMENT =============================== ================================================================================ Solve a constant T, P problem: T = 625.15 K Pres = 1 atm Phase IDs of species species phaseID phaseName Initial_Estimated_Moles Species_Type LiCl(L) 0 MoltenSalt_electrolyte 7 Mol_Num KCl(L) 0 MoltenSalt_electrolyte 3 Mol_Num Li7Si3(S) 1 Li7Si3_and_Interstitials(S) 0.5 Mol_Num Li(i) 1 Li7Si3_and_Interstitials(S) 0.005 Mol_Num V(i) 1 Li7Si3_and_Interstitials(S) 0.495 Mol_Num LiFixed 2 LiFixed 100 Mol_Num -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles MoltenSalt_electrolyte 0 0 0 UnkType: -1 2 0.000000e+00 1.000000e+01 Li7Si3_and_Interstitials(S) 1 0 0 UnkType: -1 3 0.000000e+00 1.000000e+00 LiFixed 2 1 0 UnkType: -1 1 0.000000e+00 1.000000e+02 Elemental Abundances: Target_kmol ElemType ElActive Li 1.105050000000E+02 0 1 K 3.000000000000E+00 0 1 Cl 1.000000000000E+01 0 1 Si 1.500000000000E+00 0 1 LC -5.551115123126E-17 3 1 Chemical Potentials: (J/kmol) Species (phase) SS0ChemPot StarChemPot LiCl(L) MoltenSalt_electrolyte -4.46691e+08 -4.46691e+08 KCl(L) -4.85963e+08 -4.85963e+08 Li7Si3(S) Li7Si3_and_Interstitials(S) -4.2014e+08 -4.2014e+08 Li(i) -1.52202e+07 -1.52202e+07 V(i) 89800 89800 LiFixed LiFixed -1.65555e+08 -1.65555e+08 ================================================================================ ==================== VCS_PROB: END OF PROBLEM STATEMENT ======================== ================================================================================ VCS CALCULATION METHOD MultiPhase Object 6 SPECIES 5 ELEMENTS 5 COMPONENTS 3 PHASES PRESSURE 101325 Pa TEMPERATURE 625.150 K PHASE1 INERTS 0.000 PHASE2 INERTS 0.000 ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type Li 1.105050000000E+02 1.105050000000E+02 0 K 3.000000000000E+00 3.000000000000E+00 0 Cl 1.000000000000E+01 1.000000000000E+01 0 Si 1.500000000000E+00 1.500000000000E+00 0 LC 0.000000000000E+00 -6.071532165919E-17 3 USER ESTIMATE OF EQUILIBRIUM Stan. Chem. Pot. in J/kmol SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type Li K Cl Si LC_1 PhaseID LiFixed 1 0 0 0 0 2 -1.65555E+08 1.00000E+02 Mol_Num LiCl(L) 1 0 1 0 0 0 -4.46691E+08 7.00000E+00 Mol_Num KCl(L) 0 1 1 0 0 0 -4.85963E+08 3.00000E+00 Mol_Num Li7Si3(S) 7 0 0 3 -1 1 -4.20140E+08 5.00000E-01 Mol_Num V(i) 0 0 0 0 1 1 8.98000E+04 4.95000E-01 Mol_Num Li(i) 1 0 0 0 1 1 -1.52202E+07 5.00000E-03 Mol_Num -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- VCS_TP REPORT -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Temperature = 6.3e+02 Kelvin Pressure = 1.0132e+05 Pa total Volume = 5.5343 m**3 -------------------------------------------------------------------------------- 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) 1.3977687E-13 1.3977687E-13 -3.2527E+01 KMolNum -------------------------------------------------------------------------------- ----------------------------------------------------------------------------------------------- |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 | -1.67e-15 | ----------------------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------ | 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 | -8.94316801288E+02 | 1 Li7Si3_and_I | 1.000e+00 | 3.5 0 0 1.5 -5.57e-17 | -4.10997872170E+01 | 2 LiFixed | 1.000e+02 | 100 0 0 0 0 | -3.18526476251E+03 | ------------------------------------------------------------------------------------------------------------ TOTAL | 1.110e+02 | 111 3 10 1.5 -5.57e-17 | -4.12068135102E+03 | ------------------------------------------------------------------------------------------------------------ Total Dimensionless Gibbs Free Energy = G/RT = -4.1206814E+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 -5.572421580530E-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 -3.1851055E+01 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -3.1851E+01 | | -3.185264763E+03 | LiCl(L) 7.0000000E+00 -8.5938589E+01 -3.0594076E-01 -3.5667494E-01 | 0.0000000E+00 | -8.6601E+01 | | -6.062084343E+02 | KCl(L) 3.0000000E+00 -9.3494204E+01 -1.3379456E+00 -1.2039728E+00 | 0.0000000E+00 | -9.6036E+01 | | -2.881083670E+02 | Li7Si3(S) 5.0000000E-01 -8.0830557E+01 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -8.1524E+01 | | -4.076185191E+01 | V(i) 5.0000000E-01 1.7276566E-02 0.0000000E+00 -6.9314718E-01 | 0.0000000E+00 | -6.7587E-01 | | -3.379353072E-01 | Li(i) 1.3977687E-13 -2.9281966E+00 0.0000000E+00 -2.9598729E+01 | 0.0000000E+00 | -3.2527E+01 | | -4.546511725E-12 | -4.120681351E+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 ------------------------------------------------------------- *************** 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 -7.38456e+06 -3.843e+08 J internal energy -7.38461e+06 -3.843e+08 J entropy 2475.86 1.288e+05 J/K Gibbs function -8.93235e+06 -4.648e+08 J heat capacity c_p 1331.6 6.93e+04 J/K heat capacity c_v 1171.83 6.098e+04 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ LiCl(L) 0.7 0.570236 -86.6012 KCl(L) 0.3 0.429764 -96.0361 *************** 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 -2.50059e+06 -1.661e+08 J internal energy -2.50088e+06 -1.661e+08 J entropy 6115.97 4.062e+05 J/K Gibbs function -6.32399e+06 -4.201e+08 J heat capacity c_p 4196.84 2.788e+05 J/K heat capacity c_v 4196.84 2.788e+05 J/K X Y Chem. Pot. / RT ------------- ------------ ------------ Li7Si3(S) 0.5 1 -80.8306 Li(i) 1.39777e-13 1.46065e-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 -2.38518e+07 -1.656e+08 J internal energy -1.23977e+14 -8.605e+14 J entropy 0 0 J/K Gibbs function -2.38518e+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