From 85070e1d30571240b3f9bc65351c1149833fdbe2 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Thu, 2 Aug 2012 15:48:36 +0000 Subject: [PATCH] Added the LatticeSolid_LiSi test from the extendedCXXTestSuite --- test_problems/SConscript | 5 +- .../LatticeSolid_LiSi/Li7Si3_ls.xml | 157 +++++++ .../LatticeSolid_LiSi/LiKCl_liquid.xml | 135 ++++++ .../VCSnonideal/LatticeSolid_LiSi/latsol.cpp | 73 ++++ .../LatticeSolid_LiSi/output_blessed.txt | 384 ++++++++++++++++++ 5 files changed, 753 insertions(+), 1 deletion(-) create mode 100644 test_problems/VCSnonideal/LatticeSolid_LiSi/Li7Si3_ls.xml create mode 100644 test_problems/VCSnonideal/LatticeSolid_LiSi/LiKCl_liquid.xml create mode 100644 test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp create mode 100644 test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt diff --git a/test_problems/SConscript b/test_problems/SConscript index 21bb79500..d4f926301 100644 --- a/test_problems/SConscript +++ b/test_problems/SConscript @@ -278,10 +278,13 @@ CompileAndTest('surfSolver2', 'surfSolverTest', 'surfaceSolver2', None, comparisons=[('results2_blessed.txt', 'results2.txt')], artifacts=['results2.txt', 'diamond.xml'], extensions=['^surfaceSolver2.cpp']) -CompileAndTest('VCSnonideal', pjoin('VCSnonideal', 'NaCl_equil'), +CompileAndTest('VCS-NaCl', pjoin('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', pjoin('VCSnonideal', 'LatticeSolid_LiSi'), + 'latticeSolid_LiSi', 'output_blessed.txt', + artifacts=['vcs_equilibrate_res.csv']) CompileAndTest('VPsilane_test', 'VPsilane_test', 'VPsilane_test', 'output_blessed.txt') # Python Tests diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/Li7Si3_ls.xml b/test_problems/VCSnonideal/LatticeSolid_LiSi/Li7Si3_ls.xml new file mode 100644 index 000000000..bfecff5ac --- /dev/null +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/Li7Si3_ls.xml @@ -0,0 +1,157 @@ + + + + + + + + + Li Si + + + + + + + + + + Li Si + + Li7Si3(S) + + 1.39 + + + + + + + + + + Li Si + + Li(i) V(i) + + 1.046344E-2 + V(i) + + + + + 725.0 + 1.0 + Li(i):0.01 V(i):0.99 + + + + + + + Li7Si3(S):1.0 + Li7Si3_Interstitial:1.0 + + + + + + + + + + + + + Li:7 Si:3 + + + + 295.73961 , + -6.753295 , + -44.538551 , + 29.738846 , + -1.022387 , + -348.88919 , + 554.35647 + + + + + 250.51429 , + 51.125155 , + -28.341244 , + 6.242135 , + 1.346861 , + -328.46578 , + 498.84106 + + + + 1.39 + + + + + + Li:2.3333333333333 Si:1.0 + + + + 98.57987 , + -2.2510983 , + -14.846184 , + 9.9129487 , + -0.34079567, + -116.2964 , + 184.78549 + + + + + 83.504763 , + 17.041718 , + -9.4470813 , + 2.0807117 , + 0.44895367 , + -109.48859 , + 166.28035 + + + + 1.39 + + + + + + Li:1 + + + 298.14999999999998 + 0.0E5 + 20.0 + 20.0 + + + + + + + + + + 298.14999999999998 + 89.8 + 0.0 + 0.0 + + + + + + + + + + diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/LiKCl_liquid.xml b/test_problems/VCSnonideal/LatticeSolid_LiSi/LiKCl_liquid.xml new file mode 100644 index 000000000..03b31188f --- /dev/null +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/LiKCl_liquid.xml @@ -0,0 +1,135 @@ + + + + + + + + + + Li K Cl + + + LiCl(L) KCl(L) + + + + + + + + + + -17570., -377 + + + -7.627, 4.958 + + + + + + + + + + + + + + + + Li:1 + 1 + + + + LiCl(L) + + + + 0.0, 0.0, 0.0, + 0.0, 0.0, 0.0, + 0.0 + + + + 0.0 + + + + + + K:1 + 1 + + + KCl(L) + + + 0.0 + + + + + + Cl- + -1 + + + LiCl(L) + + + 0.0 + + + + + + K:1 Cl:1 + + + + 73.59698, 0.0, 0.0, + 0.0, 0.0, -443.7341, + 175.7209 + + + + + 37.57 + + + + + + Li:1 Cl:1 + + + + 73.18025, -9.047232, -0.316390, + 0.079587, 0.013594, -417.1314, + 157.6711 + + + + + 20.304 + + + + + + + + + diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp b/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp new file mode 100644 index 000000000..931871cf2 --- /dev/null +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp @@ -0,0 +1,73 @@ +#include "cantera/thermo.h" +#include "cantera/thermo/MargulesVPSSTP.h" +#include "cantera/thermo/FixedChemPotSSTP.h" +#include "cantera/thermo/LatticeSolidPhase.h" +#include "cantera/equilibrium.h" +#include "cantera/thermo.h" + +#include + +using namespace Cantera; + +void testProblem() +{ + double T = 273.15 + 352.0; + VCSnonideal::vcs_timing_print_lvl = 0; + + // Create the phases + std::auto_ptr LiSi_solid(newPhase("Li7Si3_ls.xml", + "Li7Si3_and_Interstitials(S)")); + FixedChemPotSSTP LiFixed("Li", -2.3E7); + MargulesVPSSTP salt(1); + + // set states + vector_fp x(salt.nSpecies(), 0); + x[0] = 0.7; + x[1] = 1.0 - x[0]; + + salt.setState_TPX(T, OneAtm, &x[0]); + LiSi_solid->setState_TP(T, OneAtm); + + int ee = LiSi_solid->nElements(); + printf("Number of elements = %d\n", ee); + + LiFixed.setState_TP(T, OneAtm); + + double um; + LiFixed.getChemPotentials(&um); + printf(" chem pot = %g\n", um); + + double volts = 1.635; // has some Fe in it // test suite + double dg_corr = - volts * Faraday; + printf("dg_corr = %g\n", dg_corr); + + double um_li_chempot = um + dg_corr; + printf("um_li_chempot = %g\n", um_li_chempot); + LiFixed.setChemicalPotential(um_li_chempot); + + Cantera::MultiPhase mmm; + + mmm.addPhase(&salt, 10.); + mmm.addPhase(LiSi_solid.get(), 1.); + mmm.addPhase(&LiFixed, 100.); + + int solver = 2; + int printLvl = 10; + int estimateEquil = 0; + + vcs_equilibrate(mmm, "TP", estimateEquil, printLvl, solver); + std::cout << mmm << std::endl; + + Cantera::appdelete(); +} + +int main(int argc, char** argv) +{ + try { + testProblem(); + return 0; + } catch (CanteraError& err) { + std::cout << err.what() << std::endl; + return -1; + } +} diff --git a/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt b/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt new file mode 100644 index 000000000..e4a2af2b6 --- /dev/null +++ b/test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt @@ -0,0 +1,384 @@ +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 +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 + +================================================================================ +================ 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 + +============================================================================================================== + Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) + --- Total Old Dimensionless Gibbs Free Energy = -4.1205648238769E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -4.1206708518557E+03 + ------------------------------------------------------------------------------------------------------- + --- 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 -3.185106E+01 -3.185106E+01 + --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660120E+01 -8.660120E+01 + --- KCl(L) 3.000000E+00 3.000000E+00 -9.603612E+01 -9.603612E+01 + --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152370E+01 -8.152370E+01 + --- V(i) 4.950000E-01 4.995000E-01 -6.859210E-01 -6.768711E-01 + --- Li(i) 1 5.000000E-03 5.000000E-04 -8.226514E+00 -1.052910E+01 2.431046E+01 2.199883E+01 + --- Norms of Delta G(): 2.431046E+01 2.199883E+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 = -4.1205648238769E+03 + --- Total New Dimensionless Gibbs Free Energy = -4.1206708518557E+03 + +============================================================================================================== + Iteration = 1, Iterations since last evaluation of optimal basis = 1 (all species) + --- Total Old Dimensionless Gibbs Free Energy = -4.1206708518557E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -4.1206813510191E+03 + ------------------------------------------------------------------------------------------------------- + --- 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 -3.185106E+01 -3.185106E+01 + --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660120E+01 -8.660120E+01 + --- KCl(L) 3.000000E+00 3.000000E+00 -9.603612E+01 -9.603612E+01 + --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152370E+01 -8.152370E+01 + --- V(i) 4.995000E-01 5.000000E-01 -6.768711E-01 -6.758706E-01 + --- Li(i) 0 5.000000E-04 1.396371E-13 -1.052910E+01 -3.252793E+01 2.199883E+01 -1.000361E-03 + --- Norms of Delta G(): 2.199883E+01 1.000361E-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 = -4.1206708518557E+03 + --- Total New Dimensionless Gibbs Free Energy = -4.1206813510191E+03 + +============================================================================================================== + Iteration = 2, Iterations since last evaluation of optimal basis = 2 (all species) + --- Total Old Dimensionless Gibbs Free Energy = -4.1206813510191E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -4.1206813510191E+03 + ------------------------------------------------------------------------------------------------------- + --- 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 -3.185106E+01 -3.185106E+01 + --- LiCl(L) 7.000000E+00 7.000000E+00 -8.660120E+01 -8.660120E+01 + --- KCl(L) 3.000000E+00 3.000000E+00 -9.603612E+01 -9.603612E+01 + --- Li7Si3(S) 5.000000E-01 5.000000E-01 -8.152370E+01 -8.152370E+01 + --- V(i) 5.000000E-01 5.000000E-01 -6.758706E-01 -6.758706E-01 + --- Li(i) 0 1.396371E-13 1.397769E-13 -3.252793E+01 -3.252693E+01 -1.000361E-03 -1.665335E-15 + --- Norms of Delta G(): 1.000361E-03 1.665335E-15 + --- 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 = -4.1206813510191E+03 + --- Total New Dimensionless Gibbs Free Energy = -4.1206813510191E+03 + + + + +-------------------------------------------------------------------------------- +-------------------------------------------------------------------------------- + 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 + +