TEST(MargulesVPSSTP, fromScratch)
{
MargulesVPSSTP p;
auto sKCl = make_shomate_species("KCl(L)", "K:1 Cl:1", kcl_shomate_coeffs);
auto sLiCl = make_shomate_species("LiCl(L)", "Li:1 Cl:1", licl_shomate_coeffs);
p.addSpecies(sKCl);
p.addSpecies(sLiCl);
size_t k = 0;
for (double v : {0.03757, 0.020304}) {
std::unique_ptr<PDSS_ConstVol> ss(new PDSS_ConstVol());
ss->setMolarVolume(v);
p.installPDSS(k++, std::move(ss));
}
p.initThermo();
p.setState_TPX(900, 101325, "KCl(L):0.3, LiCl(L):0.7");
p.addBinaryInteraction("KCl(L)", "LiCl(L)",
-1.757e7, -3.77e5, -7.627e3, 4.958e3, 0.0, 0.0, 0.0, 0.0);
// Regression test based on LiKCl_liquid.xml
EXPECT_NEAR(p.density(), 2042.1165603245981, 1e-9);
EXPECT_NEAR(p.gibbs_mass(), -9682981.421693124, 1e-5);
EXPECT_NEAR(p.cp_mole(), 67478.48085733457, 1e-8);
}
int main(int argc, char **argv)
{
int retn = 0;
try {
double x[20];
for (int k = 0; k < 20; k++) {
x[k] = 0.0;
}
double um[20];
VCSnonideal::vcs_timing_print_lvl = 0;
string f_li7si3 = "Li7Si3_ls.xml";
string id = "Li7Si3_and_Interstitials(S)";
#ifdef CANTERA_HAS_TEMPLATES
Cantera::ThermoPhase<doublereal> *LiSi_solid = Cantera::newPhase<doublereal>(f_li7si3, id);
#else
Cantera::ThermoPhase *LiSi_solid = Cantera::newPhase(f_li7si3, id);
#endif
MargulesVPSSTP *salt = new MargulesVPSSTP(1);
//int iKCl_l = salt->speciesIndex("KCl(L)");
//int iLiCl_l = salt->speciesIndex("LiCl(L)");
#ifdef CANTERA_HAS_TEMPLATES
ThermoPhase<doublereal> *Li_liq = newPhase<doublereal>("Li_Liquid.xml","Li(L)");
#else
ThermoPhase *Li_liq = newPhase("Li_Liquid.xml","Li(L)");
#endif
/*
* set states
*/
x[0] = 0.7;
x[1] = 1.0 - x[0];
double T = 273.15 + 352.;
salt->setState_TPX(T, OneAtm, x);
LiSi_solid->setState_TP(T, OneAtm);
salt->getChemPotentials(um);
LiSi_solid->getChemPotentials(um);
int ee = LiSi_solid->nElements();
printf("Number of elements = %d\n", ee);
FixedChemPotSSTP *LiFixed = new FixedChemPotSSTP("Li", -2.3E7);
LiFixed->setState_TP(T, OneAtm);
LiFixed->getChemPotentials(um);
printf(" chem pot = %g\n", um[0]);
double volts = 1.635; // has some Fe in it // test suite
double dg_corr = - volts * Faraday;
printf("dg_corr = %g\n", dg_corr);
Li_liq->getChemPotentials(um);
double um_Li_liq = um[0];
double um_li_chempot = um_Li_liq + 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, 1.);
mmm.addPhase(LiFixed, 100.);
int solver = 2;
int printLvl = 10;
int estimateEquil = 0;
vcs_equilibrate(mmm, "TP", estimateEquil, printLvl, solver);
cout << mmm << endl;
delete LiSi_solid;
LiSi_solid = 0;
delete Li_liq;
Li_liq = 0;
delete LiFixed;
LiFixed = 0;
delete salt;
salt = 0;
Cantera::appdelete();
return retn;
} catch (CanteraError) {
showErrors();
return -1;
}
}
