76 lines
1.9 KiB
C++
76 lines
1.9 KiB
C++
#include "cantera/thermo.h"
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#include "cantera/thermo/MargulesVPSSTP.h"
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#include "cantera/thermo/FixedChemPotSSTP.h"
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#include "cantera/thermo/LatticeSolidPhase.h"
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#include "cantera/equil/vcs_MultiPhaseEquil.h"
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#include "cantera/thermo.h"
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#include <stdio.h>
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#include <memory>
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using namespace Cantera;
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void testProblem()
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{
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suppress_deprecation_warnings();
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double T = 273.15 + 352.0;
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vcs_timing_print_lvl = 0;
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// Create the phases
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std::auto_ptr<ThermoPhase> LiSi_solid(newPhase("Li7Si3_ls.xml",
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"Li7Si3_and_Interstitials(S)"));
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std::auto_ptr<ThermoPhase> Li_liq(newPhase("Li_Liquid.xml", "Li(L)"));
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FixedChemPotSSTP LiFixed("Li", -2.3E7);
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MargulesVPSSTP salt(1);
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// set states
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vector_fp x(salt.nSpecies(), 0);
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x[0] = 0.7;
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x[1] = 1.0 - x[0];
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salt.setState_TPX(T, OneAtm, &x[0]);
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LiSi_solid->setState_TP(T, OneAtm);
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int ee = static_cast<int>(LiSi_solid->nElements());
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printf("Number of elements = %d\n", ee);
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LiFixed.setState_TP(T, OneAtm);
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double um[20];
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LiFixed.getChemPotentials(um);
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printf(" chem pot = %g\n", um[0]);
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double volts = 1.635; // has some Fe in it // test suite
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double dg_corr = - volts * Faraday;
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printf("dg_corr = %g\n", dg_corr);
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Li_liq->getChemPotentials(um);
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double um_li_chempot = um[0] + dg_corr;
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printf("um_li_chempot = %g\n", um_li_chempot);
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LiFixed.setChemicalPotential(um_li_chempot);
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MultiPhase mmm;
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mmm.addPhase(&salt, 10.);
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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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std::cout << mmm << std::endl;
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appdelete();
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}
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int main(int argc, char** argv)
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{
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try {
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testProblem();
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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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return -1;
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}
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}
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