pengrobinsonmixture.hh

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#ifndef DUMUX_PENG_ROBINSON_MIXTURE_HH
#define DUMUX_PENG_ROBINSON_MIXTURE_HH
 
#include "pengrobinson.hh"
 
#include <dumux/material/constants.hh>
 
namespace Dumux {
 
template <class Scalar, class StaticParameters>
class PengRobinsonMixture
{
    enum { numComponents = StaticParameters::numComponents };
    using PengRobinson = Dumux::PengRobinson<Scalar>;
 
    // this class cannot be instantiated!
    PengRobinsonMixture() {};
 
    // the u and w parameters as given by the Peng-Robinson EOS
    static const Scalar u;
    static const Scalar w;
 
public:
 
    template <class FluidState, class Params>
    static Scalar computeFugacityCoefficient(const FluidState &fs,
                                             const Params &params,
                                             int phaseIdx,
                                             int compIdx)
    {
        // note that we normalize the component mole fractions, so
        // that their sum is 100%. This increases numerical stability
        // considerably if the fluid state is not physical.
        Scalar Vm = params.molarVolume(phaseIdx);
 
        // Calculate b_i / b
        Scalar bi_b = params.bPure(phaseIdx, compIdx) / params.b(phaseIdx);
 
        // Calculate the compressibility factor
        Scalar RT = Constants<Scalar>::R*fs.temperature(phaseIdx);
        Scalar p = fs.pressure(phaseIdx); // molar volume in [bar]
        Scalar Z = p*Vm/RT; // compressibility factor
 
        // Calculate A^* and B^* (see: Reid, p. 42)
        Scalar Astar = params.a(phaseIdx)*p/(RT*RT);
        Scalar Bstar = params.b(phaseIdx)*p/(RT);
 
        // calculate delta_i (see: Reid, p. 145)
        Scalar sumMoleFractions = 0.0;
        for (int compJIdx = 0; compJIdx < numComponents; ++compJIdx)
            sumMoleFractions += fs.moleFraction(phaseIdx, compJIdx);
 
        using std::sqrt;
        Scalar deltai = 2*sqrt(params.aPure(phaseIdx, compIdx))/params.a(phaseIdx);
        Scalar tmp = 0;
        for (int compJIdx = 0; compJIdx < numComponents; ++compJIdx) {
            tmp +=
                fs.moleFraction(phaseIdx, compJIdx)
                / sumMoleFractions
                * sqrt(params.aPure(phaseIdx, compJIdx))
                * (1.0 - StaticParameters::interactionCoefficient(compIdx, compJIdx));
        }
        deltai *= tmp;
 
        Scalar base =
            (2*Z + Bstar*(u + sqrt(u*u - 4*w))) /
            (2*Z + Bstar*(u - sqrt(u*u - 4*w)));
        Scalar expo =  Astar/(Bstar*sqrt(u*u - 4*w))*(bi_b - deltai);
 
        using std::exp;
        using std::max;
        using std::min;
        using std::pow;
        Scalar fugCoeff =
            exp(bi_b*(Z - 1))/max(1e-9, Z - Bstar) *
            pow(base, expo);
 
        // limit the fugacity coefficient to a reasonable range:
        //
        // on one side, we want the mole fraction to be at
        // least 10^-3 if the fugacity is at the current pressure
        //
 
        fugCoeff = min(1e10, fugCoeff);
        //
        // on the other hand, if the mole fraction of the component is 100%, we want the
        // fugacity to be at least 10^-3 Pa
        //
        fugCoeff = max(1e-10, fugCoeff);
        using std::isfinite;
        if (!isfinite(fugCoeff)) {
            std::cout << "Non finite phi: " << fugCoeff << "\n";
        }
 
        return fugCoeff;
    }
 
};
 
template<class Scalar, class StaticParameters>
const Scalar PengRobinsonMixture<Scalar, StaticParameters>::u = 2.0;
template<class Scalar, class StaticParameters>
const Scalar PengRobinsonMixture<Scalar, StaticParameters>::w = -1.0;
 
} // end namespace Dumux
 
#endif