diff --git a/test_problems/SConscript b/test_problems/SConscript index 5b20e4173a..0407ddccab 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -265,9 +265,15 @@ CompileAndTest('VCS-NaCl', 'VCSnonideal/NaCl_equil', 'nacl_equil', 'good_out.txt', options='-d 3', artifacts=['vcs_equilibrate_res.csv']), # not testing this file because it's not really csv -CompileAndTest('VCS-LiSi', 'VCSnonideal/LatticeSolid_LiSi', - 'latticeSolid_LiSi', 'output_blessed.txt', - artifacts=['vcs_equilibrate_res.csv']) +vcs_LiSi = localenv.Program('VCSnonideal/LatticeSolid_LiSi/latsol', + 'VCSnonideal/LatticeSolid_LiSi/latsol.cpp', + LIBS=cantera_libs) +vcs_LiSi_name = vcs_LiSi[0].name +Test('VCS-LiSi', 'VCSnonideal/LatticeSolid_LiSi', vcs_LiSi, 'output_blessed.txt', + artifacts=['vcs_equilibrate_res.csv', vcs_LiSi_name]) +Test('VCS-LiSi-verbose', 'VCSnonideal/LatticeSolid_LiSi', vcs_LiSi, 'verbose_blessed.txt', + options='8', + artifacts=['vcs_equilibrate_res.csv', vcs_LiSi_name]) CompileAndTest('VPsilane_test', 'VPsilane_test', 'VPsilane_test', 'output_blessed.txt') # Force explicitly-named tests to run even if SCons thinks they're up to date diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp b/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp index c4e8564eb7..e575157d2f 100644 --- a/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp @@ -9,7 +9,7 @@ using namespace Cantera; -void testProblem() +void testProblem(int printLvl) { double T = 273.15 + 352.0; vcs_timing_print_lvl = 0; @@ -53,7 +53,6 @@ void testProblem() mmm.addPhase(LiSi_solid.get(), 1.); mmm.addPhase(&LiFixed, 100.); - int printLvl = 3; int estimateEquil = 0; mmm.equilibrate("TP", "vcs", 1e-9, 50000, 100, estimateEquil, printLvl); @@ -64,8 +63,12 @@ void testProblem() int main(int argc, char** argv) { + int printLvl = 3; + if (argc > 1) { + printLvl = atoi(argv[1]); + } try { - testProblem(); + testProblem(printLvl); return 0; } catch (CanteraError& err) { std::cout << err.what() << std::endl; diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/verbose_blessed.txt b/test_problems/VCSnonideal/LatticeSolid_LiSi/verbose_blessed.txt new file mode 100644 index 0000000000..9e8555beb2 --- /dev/null +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/verbose_blessed.txt @@ -0,0 +1,551 @@ +Number of elements = 3 + chem pot = -2.3e+07 +dg_corr = -1.57754e+08 +um_li_chempot = -1.65555e+08 +Trying VCS equilibrium solver +Unknown Cantera EOS to VCSnonideal: 0 +vcs_Cantera_convert: Species Type 8 not known +vcs_Cantera_convert: Species Type 8 not known +Unknown Cantera EOS to VCSnonideal: 20 +vcs_Cantera_convert: Species Type 8 not known +vcs_Cantera_convert: Species Type 1 not known +vcs_Cantera_convert: Species Type 1 not known +Unknown Cantera EOS to VCSnonideal: 70 +vcs_Cantera_convert: Species Type 1 not known + +================================================================================ +================ 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 ======================== +================================================================================ + + ----------------------------------------------------------------------------- + --- Subroutine BASOPT called to calculate the number of components + + --- Formula Matrix used in BASOPT calculation + --- Active | 1 1 1 1 1 + --- Species | Li K Cl Si LC_1_Li7 + --- LiCl(L) | 1 0 1 0 0 + --- KCl(L) | 0 1 1 0 0 + --- Li7Si3(S) | 7 0 0 3 -1 + --- Li(i) | 1 0 0 0 1 + --- V(i) | 0 0 0 0 1 + --- LiFixed | 1 0 0 0 0 + + --- LiFixed ( 1e+02) replaces LiCl(L) ( 7) as component 0 + --- LiCl(L) ( 7) replaces KCl(L) ( 3) as component 1 + --- KCl(L) ( 3) replaces Li7Si3(S) ( 0.5) as component 2 + --- Li7Si3(S) ( 0.5) replaces Li(i) ( 0.005) as component 3 + --- V(i) ( 0.49) remains as component 4 + ----------------------------------------------------------------------------- + --- Subroutine elem_rearrange() called to check stoich. coefficient matrix + --- and to rearrange the element ordering once +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 + --- Subroutine vcs_dfe called for all species + ----------------------------------------------------------------------------- + --- Subroutine BASOPT called to reevaluate the components + + --- Formula Matrix used in BASOPT calculation + --- Active | 1 1 1 1 1 + --- Species | Li K Cl Si LC_1_Li7 + --- LiFixed | 1 0 0 0 0 + --- LiCl(L) | 1 0 1 0 0 + --- KCl(L) | 0 1 1 0 0 + --- Li7Si3(S) | 7 0 0 3 -1 + --- V(i) | 0 0 0 0 1 + --- Li(i) | 1 0 0 0 1 + + --- LiFixed ( 1e+02) remains as component 0 + --- LiCl(L) ( 7) remains as component 1 + --- KCl(L) ( 3) remains as component 2 + --- Li7Si3(S) ( 0.5) remains as component 3 + --- V(i) ( 0.49) remains as component 4 + --- Components: 0 1 2 3 4 + --- Components Moles: 1.000E+02 7.000E+00 3.000E+00 5.000E-01 4.950E-01 + --- NonComponent| Moles | LiFixed LiCl(L) KCl(L) Li7Si3(S) V(i) + --- 5 Li(i) | 5.000E-03| -1.000 +0.000 +0.000 +0.000 -1.000 + --- largest error in Stoich coeff = 0 at rxn = 0 Li(i) element = 0 Li + ----------------------------------------------------------------------------- + --- Subroutine vcs_deltag called for all noncomponents + --- Species Status decision is reevaluated: All species are minor except for: + --- LiFixed : (COMP) 100 Major Species + --- LiCl(L) : (COMP) 7 Major Species + --- KCl(L) : (COMP) 3 Major Species + --- Li7Si3(S) : (COMP) 0.5 Major Species + --- V(i) : (COMP) 0.495 Major Species + --- Li(i) : 0.005 Major Species + --- + --- Element Abundance check passed + +============================================================================================================== + Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) + --- vcs_popPhaseID() called + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- MoltenSalt_electrolyte 2 NA 1.000e+01 + --- Li7Si3_and_Interstitials(S) 2 NA 1.000e+00 + --- LiFixed 2 NA 1.000e+02 + --------------------------------------------------------------------- + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- 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 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Li(i) 1 5.0000E-03 5.0000E-04-4.5000E-03 | initial nonpos kmoles= 0.000E+00 + --- LiFixed c 1.0000E+02 1.0000E+02 4.5000E-03 | + --- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 | + --- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 | + --- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 | + --- V(i) c 4.9500E-01 4.9950E-01 4.5000E-03 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Total Old Dimensionless Gibbs Free Energy = -4.1205696172077E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -4.1206756453367E+03 + --- subroutine FORCE: Beginning Slope = -0.109397 + --- subroutine FORCE: End Slope = -0.0989949 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- LiFixed 1.000000E+02 1.000045E+02 -3.185109E+01 -3.185109E+01 + --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660131E+01 -8.660131E+01 + --- KCl(L) 3.000000E+00 3.000000E+00 -9.603624E+01 -9.603624E+01 + --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152380E+01 -8.152380E+01 + --- V(i) 4.950000E-01 4.995000E-01 -6.859209E-01 -6.768711E-01 + --- Li(i) 1 5.000000E-03 5.000000E-04 -8.226517E+00 -1.052910E+01 2.431050E+01 2.199886E+01 + --- Norms of Delta G(): 2.431050E+01 2.199886E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- MoltenSalt_electrolyte = 1.0000000E+01 + --- Li7Si3_and_Interstitials(S) = 1.0000000E+00 + --- LiFixed = 1.0000450E+02 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -4.1205696172077E+03 + --- Total New Dimensionless Gibbs Free Energy = -4.1206756453367E+03 + --- Increment counter increased, step is accepted: 1 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Noncomponent turned from major to minor: Li(i) + MAJOR SPECIES CONVERGENCE achieved (because there are no major species) + --- Equilibrium check for minor species: Li(i) failed + +============================================================================================================== + Iteration = 1, Iterations since last evaluation of optimal basis = 1 (all species) + --- vcs_popPhaseID() called + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- MoltenSalt_electrolyte 2 NA 1.000e+01 + --- Li7Si3_and_Interstitials(S) 2 NA 1.000e+00 + --- LiFixed 2 NA 1.000e+02 + --------------------------------------------------------------------- + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- Li(i) 5.0000E-04 0.0000E+00 2.1999E+01 | Skipped: IC = 0 and DG >0: 2.200E+01 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Li(i) 0 5.0000E-04 1.3963E-13-5.0000E-04 | minor species alternative calc + --- LiFixed c 1.0000E+02 1.0000E+02 5.0000E-04 | + --- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 | + --- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 | + --- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 | + --- V(i) c 4.9950E-01 5.0000E-01 5.0000E-04 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Total Old Dimensionless Gibbs Free Energy = -4.1206756453367E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -4.1206861445167E+03 + --- subroutine FORCE: Beginning Slope = -0.0109994 + --- subroutine FORCE: End Slope = 5.0019e-07 + --- subroutine FORCE produced no adjustments (al = 0.999955) + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- LiFixed 1.000045E+02 1.000050E+02 -3.185109E+01 -3.185109E+01 + --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660131E+01 -8.660131E+01 + --- KCl(L) 3.000000E+00 3.000000E+00 -9.603624E+01 -9.603624E+01 + --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152380E+01 -8.152380E+01 + --- V(i) 4.995000E-01 5.000000E-01 -6.768711E-01 -6.758706E-01 + --- Li(i) 0 5.000000E-04 1.396324E-13 -1.052910E+01 -3.252796E+01 2.199886E+01 -1.000381E-03 + --- Norms of Delta G(): 2.199886E+01 1.000381E-03 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- MoltenSalt_electrolyte = 1.0000000E+01 + --- Li7Si3_and_Interstitials(S) = 1.0000000E+00 + --- LiFixed = 1.0000500E+02 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -4.1206756453367E+03 + --- Total New Dimensionless Gibbs Free Energy = -4.1206861445167E+03 + --- Increment counter increased, step is accepted: 2 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + MAJOR SPECIES CONVERGENCE achieved (because there are no major species) + --- Equilibrium check for minor species: Li(i) failed + +============================================================================================================== + Iteration = 2, Iterations since last evaluation of optimal basis = 2 (all species) + --- vcs_popPhaseID() called + --- Phase Status F_e MoleNum + -------------------------------------------------------------------------- + --- MoltenSalt_electrolyte 2 NA 1.000e+01 + --- Li7Si3_and_Interstitials(S) 2 NA 1.000e+00 + --- LiFixed 2 NA 1.000e+02 + --------------------------------------------------------------------- + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- 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 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- Li(i) 0 1.3963E-13 1.3977E-13 1.3976E-16 | minor species alternative calc + --- LiFixed c 1.0000E+02 1.0000E+02-1.3976E-16 | + --- LiCl(L) c 7.0000E+00 7.0000E+00 0.0000E+00 | + --- KCl(L) c 3.0000E+00 3.0000E+00 0.0000E+00 | + --- Li7Si3(S) c 5.0000E-01 5.0000E-01 0.0000E+00 | + --- V(i) c 5.0000E-01 5.0000E-01-1.3976E-16 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Total Old Dimensionless Gibbs Free Energy = -4.1206861445167E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -4.1206861445167E+03 + --- subroutine FORCE: Beginning Slope = -1.39809e-19 + --- subroutine FORCE: End Slope = 0 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- LiFixed 1.000050E+02 1.000050E+02 -3.185109E+01 -3.185109E+01 + --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660131E+01 -8.660131E+01 + --- KCl(L) 3.000000E+00 3.000000E+00 -9.603624E+01 -9.603624E+01 + --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152380E+01 -8.152380E+01 + --- V(i) 5.000000E-01 5.000000E-01 -6.758706E-01 -6.758706E-01 + --- Li(i) 0 1.396324E-13 1.397722E-13 -3.252796E+01 -3.252696E+01 -1.000381E-03 0.000000E+00 + --- Norms of Delta G(): 1.000381E-03 0.000000E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- MoltenSalt_electrolyte = 1.0000000E+01 + --- Li7Si3_and_Interstitials(S) = 1.0000000E+00 + --- LiFixed = 1.0000500E+02 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -4.1206861445167E+03 + --- Total New Dimensionless Gibbs Free Energy = -4.1206861445167E+03 + --- Increment counter increased, step is accepted: 3 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + MAJOR SPECIES CONVERGENCE achieved (because there are no major species) + --- Equilibrium check for minor species: CONVERGENCE achieved + 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 + + + + +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + 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) 1.3977220E-13 1.3977220E-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 | 0 | +----------------------------------------------------------------------------------------------- + + + + +------------------------------------------------------------------------------------------------------------ + | 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 + +