14b9454819
These headers should only include general functionality, i.e. base classes and factory methods. Users working directly with derived types can include the relevant headers directly. Deprecate some top-level headers which are not really useful.
72 lines
2.2 KiB
C++
72 lines
2.2 KiB
C++
#include "cantera/thermo.h"
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#include <iostream>
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#include <fstream>
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using namespace Cantera;
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void calc_potentials()
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{
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suppress_deprecation_warnings();
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double Tk = 273.15 + 25.0;
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std::string filename = "LiC6_electrodebulk.xml";
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std::string phasename = "LiC6_and_Vacancies";
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std::unique_ptr<ThermoPhase> electrodebulk(newPhase(filename,phasename));
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std::string intercalatingSpeciesName("Li(C6)");
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size_t intercalatingSpeciesIdx = electrodebulk->speciesIndex(intercalatingSpeciesName);
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size_t nsp_tot = electrodebulk->nSpecies();
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std::ofstream fout("potentials_output.dat", std::ofstream::out);
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fout << "x[LiC6] ChemPotential[LiC6] ChemPotential[C6] Uref ActCoeff[LiC6] ActCoeff[C6] dlnActCoeffdx[LiC6] dlnActCoeffdx[C6]" << std::endl;
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vector_fp spvals(nsp_tot);
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vector_fp actCoeff(nsp_tot);
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vector_fp dlnActCoeffdlnX_diag(nsp_tot);
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double xmin = 0.6;
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double xmax = 0.9;
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int numSteps = 9;
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double dx = (xmax-xmin)/(numSteps-1);
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size_t nsp_electrodeBulk = electrodebulk->nSpecies();
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vector_fp xv(nsp_electrodeBulk, 0.0);
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for (int i = 0; i < numSteps; ++i) {
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double x = xmin + i*dx;
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vector_fp xv(nsp_electrodeBulk, 0.0);
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//Set the fraction of intercalted lithium
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xv[intercalatingSpeciesIdx] = x;
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//Set so that mole fractions sum to 1
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for (size_t j = 0; j < nsp_electrodeBulk; ++j) {
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if (j != intercalatingSpeciesIdx) {
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xv[j] = (1.0 - xv[intercalatingSpeciesIdx]);
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}
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}
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electrodebulk->setState_TX(Tk, &xv[0]);
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electrodebulk->getChemPotentials(spvals.data());
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//Calulate the open circuit potential
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double Uref = (spvals[1] - spvals[0])/Faraday;
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electrodebulk->getdlnActCoeffdlnX_diag(dlnActCoeffdlnX_diag.data());
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electrodebulk->getActivityCoefficients(actCoeff.data());
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fout << fmt::format("{} {} {} {} {} {} {} {}\n",
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xv[0], spvals[0], spvals[1], Uref, actCoeff[0],
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actCoeff[1], dlnActCoeffdlnX_diag[0], dlnActCoeffdlnX_diag[1]);
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}
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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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calc_potentials();
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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 0;
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}
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}
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