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Added the LatticeSolid_LiSi test from the extendedCXXTestSuite

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This commit is contained in:
Ray Speth 2012-08-02 15:48:36 +00:00
parent 6a78bea039
commit 85070e1d30
5 changed files with 753 additions and 1 deletions
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5
test_problems/SConscript
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@ -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

157
test_problems/VCSnonideal/LatticeSolid_LiSi/Li7Si3_ls.xml Normal file
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@ -0,0 +1,157 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<phase dim="3" id="Li7Si3_and_Interstitials(S)">
<elementArray datasrc="elements.xml">
Li Si
</elementArray>
<thermo model="LatticeSolid">
<LatticeArray>
<!-- phase Li7Si3(S) -->
<phase dim="3" id="Li7Si3(S)">
<elementArray datasrc="elements.xml">
Li Si
</elementArray>
<speciesArray datasrc="#species_LiSi(S)"> Li7Si3(S) </speciesArray>
<thermo model="StoichSubstance">
<density units="g/cm3"> 1.39 </density>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- phase Li7Si3_Interstitial -->
<phase dim="3" id="Li7Si3_Interstitial">
<elementArray datasrc="elements.xml">
Li Si
</elementArray>
<speciesArray datasrc="#species_LiSi(S)"> Li(i) V(i) </speciesArray>
<thermo model="Lattice">
<site_density units="gmol/cm3"> 1.046344E-2 </site_density>
<vacancy_species> V(i) </vacancy_species>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
<state>
<temperature units="K"> 725.0 </temperature>
<pressure units="atm"> 1.0 </pressure>
<moleFractions> Li(i):0.01 V(i):0.99 </moleFractions>
</state>
</phase>
</LatticeArray>
<LatticeStoichiometry>
Li7Si3(S):1.0
Li7Si3_Interstitial:1.0
</LatticeStoichiometry>
</thermo>
</phase>
<!-- species definitions -->
<speciesData id="species_LiSi(S)">
<!-- species Li7Si3(S) -->
<! -- melting temperature = 861 K (phase diagram in Guidotti, Masset)) -->
<species name="Li7Si3(S)">
<atomArray> Li:7 Si:3 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="700.0" Tmin="250.0">
<floatArray size="7">
295.73961 ,
-6.753295 ,
-44.538551 ,
29.738846 ,
-1.022387 ,
-348.88919 ,
554.35647
</floatArray>
</Shomate>
<Shomate Pref="1 bar" Tmax="2700.0" Tmin="700.0">
<floatArray size="7">
250.51429 ,
51.125155 ,
-28.341244 ,
6.242135 ,
1.346861 ,
-328.46578 ,
498.84106
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3"> 1.39 </density>
</species>
<!-- species Li7d3Si(S) -->
<! -- meltingZtemperature = 861 K (phase diagram in Guidotti, Masset)) -->
<species name="Li7d3Si(S)">
<atomArray> Li:2.3333333333333 Si:1.0 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="700.0" Tmin="250.0">
<floatArray size="7">
98.57987 ,
-2.2510983 ,
-14.846184 ,
9.9129487 ,
-0.34079567,
-116.2964 ,
184.78549
</floatArray>
</Shomate>
<Shomate Pref="1 bar" Tmax="2700.0" Tmin="700.0">
<floatArray size="7">
83.504763 ,
17.041718 ,
-9.4470813 ,
2.0807117 ,
0.44895367 ,
-109.48859 ,
166.28035
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3"> 1.39 </density>
</species>
<!-- species Li(i) -->
<species name="Li(i)">
<atomArray> Li:1 </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/gmol"> 0.0E5 </h0>
<s0 units="J/mol/K">20.0 </s0>
<cp0 units="J/mol/K">20.0 </cp0>
</const_cp>
</thermo>
</species>
<!-- species V(i) -->
<species name="V(i)">
<atomArray> </atomArray>
<thermo>
<const_cp Tmax="5000.0" Tmin="100.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol"> 89.8 </h0>
<s0 units="J/mol/K"> 0.0 </s0>
<cp0 units="J/mol/K"> 0.0 </cp0>
</const_cp>
</thermo>
</species>
</speciesData>
</ctml>

135
test_problems/VCSnonideal/LatticeSolid_LiSi/LiKCl_liquid.xml Normal file
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@ -0,0 +1,135 @@
<?xml version="1.0"?>
<ctml>
<validate reactions="yes" species="yes"/>
<!-- phase KLiCl(L) -->
<!--
Ok, the eutectic is measured to be X_b = X_LiCl = 0.595
and 355 C = 628.15
-->
<phase dim="3" id="MoltenSalt_electrolyte">
<elementArray datasrc="elements.xml">
Li K Cl
</elementArray>
<speciesArray datasrc="#species_MoltenSalt">
LiCl(L) KCl(L)
</speciesArray>
<thermo model="Margules">
<!--
<variablePressureStandardStateManager model="constvol" />
-->
<standardConc model="constant_volume" />
<activityCoefficients model="Margules" TempModel="constant">
<!--binaryPseudoSpeciesParameters speciesA="KCl(L)" speciesB="LiCl(L)"-->
<binaryPseudoSpeciesParameters speciesA="KCl(L)" speciesB="LiCl(L)">
<excessEnthalpy model="poly_Xb" terms="2" units="J/gmol">
-17570., -377
</excessEnthalpy>
<excessEntropy model="poly_Xb" terms="2" units="J/gmol/K">
-7.627, 4.958
</excessEntropy>
</binaryPseudoSpeciesParameters>
<!--/binaryPseudoSpeciesParameters-->
</activityCoefficients>
</thermo>
<transport model="None"/>
<kinetics model="none"/>
</phase>
<!-- species definitions -->
<speciesData id="species_MoltenSalt">
<species name="Li+">
<atomArray> Li:1 </atomArray>
<charge> 1 </charge>
<specialSpecies/>
<thermo>
<pseudoSpecies>
LiCl(L)
</pseudoSpecies>
<Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
<floatArray size="7">
0.0, 0.0, 0.0,
0.0, 0.0, 0.0,
0.0
</floatArray>
</Shomate>
</thermo>
<density units="g/cm3"> 0.0 </density>
</species>
<species name="K+">
<atomArray> K:1 </atomArray>
<charge> 1 </charge>
<thermo>
<pseudoSpecies>
KCl(L)
</pseudoSpecies>
</thermo>
<density units="g/cm3"> 0.0 </density>
</species>
<species name="Cl-">
<atomArray> Cl- </atomArray>
<charge> -1 </charge>
<thermo>
<pseudoSpecies>
LiCl(L)
</pseudoSpecies>
</thermo>
<density units="g/cm3"> 0.0 </density>
</species>
<species name="KCl(L)">
<atomArray> K:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
<floatArray size="7">
73.59698, 0.0, 0.0,
0.0, 0.0, -443.7341,
175.7209
</floatArray>
</Shomate>
</thermo>
<standardState model="constant_incompressible">
<molarVolume units="cm3/gmol"> 37.57 </molarVolume>
<!--
<density units="g/cm3"> 1.984 </density>
-->
</standardState>
</species>
<species name="LiCl(L)">
<atomArray> Li:1 Cl:1 </atomArray>
<thermo>
<Shomate Pref="1 bar" Tmax="2000.0" Tmin="700.0">
<floatArray size="7">
73.18025, -9.047232, -0.316390,
0.079587, 0.013594, -417.1314,
157.6711
</floatArray>
</Shomate>
</thermo>
<standardState model="constant_incompressible">
<molarVolume units="cm3/gmol"> 20.304 </molarVolume>
<!--
<density units="g/cm3"> 2.07 </density>
-->
</standardState>
</species>
</speciesData>
</ctml>

73
test_problems/VCSnonideal/LatticeSolid_LiSi/latsol.cpp Normal file
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@ -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 <stdio.h>
using namespace Cantera;
void testProblem()
{
double T = 273.15 + 352.0;
VCSnonideal::vcs_timing_print_lvl = 0;
// Create the phases
std::auto_ptr<ThermoPhase> 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;
}
}

384
test_problems/VCSnonideal/LatticeSolid_LiSi/output_blessed.txt Normal file
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@ -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
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Counters: Iterations Time (seconds)
vcs_basopt: 1 NA
vcs_TP: 3 NA
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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