[Test] Add test of VCS equilibrium solver with higher loglevel
This improves the overall coverage of the test suite, since otherwise much of the logging code in the VCS solver is not executed.
This commit is contained in:
Ray Speth
parent
919045e88c
commit
1a64a230b1
3 changed files with 566 additions and 6 deletions
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@ -265,9 +265,15 @@ CompileAndTest('VCS-NaCl', 'VCSnonideal/NaCl_equil',
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'nacl_equil', 'good_out.txt',
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options='-d 3',
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artifacts=['vcs_equilibrate_res.csv']), # not testing this file because it's not really csv
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CompileAndTest('VCS-LiSi', 'VCSnonideal/LatticeSolid_LiSi',
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'latticeSolid_LiSi', 'output_blessed.txt',
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artifacts=['vcs_equilibrate_res.csv'])
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vcs_LiSi = localenv.Program('VCSnonideal/LatticeSolid_LiSi/latsol',
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'VCSnonideal/LatticeSolid_LiSi/latsol.cpp',
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LIBS=cantera_libs)
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vcs_LiSi_name = vcs_LiSi[0].name
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Test('VCS-LiSi', 'VCSnonideal/LatticeSolid_LiSi', vcs_LiSi, 'output_blessed.txt',
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artifacts=['vcs_equilibrate_res.csv', vcs_LiSi_name])
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Test('VCS-LiSi-verbose', 'VCSnonideal/LatticeSolid_LiSi', vcs_LiSi, 'verbose_blessed.txt',
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options='8',
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artifacts=['vcs_equilibrate_res.csv', vcs_LiSi_name])
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CompileAndTest('VPsilane_test', 'VPsilane_test', 'VPsilane_test', 'output_blessed.txt')
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# Force explicitly-named tests to run even if SCons thinks they're up to date
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@ -9,7 +9,7 @@
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using namespace Cantera;
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void testProblem()
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void testProblem(int printLvl)
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{
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double T = 273.15 + 352.0;
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vcs_timing_print_lvl = 0;
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@ -53,7 +53,6 @@ void testProblem()
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mmm.addPhase(LiSi_solid.get(), 1.);
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mmm.addPhase(&LiFixed, 100.);
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int printLvl = 3;
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int estimateEquil = 0;
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mmm.equilibrate("TP", "vcs", 1e-9, 50000, 100, estimateEquil, printLvl);
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@ -64,8 +63,12 @@ void testProblem()
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int main(int argc, char** argv)
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{
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int printLvl = 3;
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if (argc > 1) {
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printLvl = atoi(argv[1]);
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}
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try {
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testProblem();
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testProblem(printLvl);
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return 0;
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} catch (CanteraError& err) {
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std::cout << err.what() << std::endl;
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551
test_problems/VCSnonideal/LatticeSolid_LiSi/verbose_blessed.txt
Normal file
551
test_problems/VCSnonideal/LatticeSolid_LiSi/verbose_blessed.txt
Normal file
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@ -0,0 +1,551 @@
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Number of elements = 3
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chem pot = -2.3e+07
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dg_corr = -1.57754e+08
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um_li_chempot = -1.65555e+08
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Trying VCS equilibrium solver
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Unknown Cantera EOS to VCSnonideal: 0
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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: 20
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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: 70
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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
|
||||
--- 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
|
||||
|
||||
|
||||
Loading…
Add table
Reference in a new issue