pengrobinsonparamsmixture.hh

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// -*- mode: C++; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*-
// vi: set et ts=4 sw=4 sts=4:
//
// SPDX-FileCopyrightInfo: Copyright © DuMux Project contributors, see AUTHORS.md in root folder
// SPDX-License-Identifier: GPL-3.0-or-later
//
#ifndef DUMUX_PENG_ROBINSON_PARAMS_MIXTURE_HH
#define DUMUX_PENG_ROBINSON_PARAMS_MIXTURE_HH
 
#include <algorithm>
#include <dumux/material/constants.hh>
 
#include "pengrobinsonparams.hh"
 
namespace Dumux {
 
template <class Scalar, class FluidSystem, int phaseIdx, bool useSpe5Relations=false>
class PengRobinsonParamsMixture
    : public PengRobinsonParams<Scalar>
{
    enum { numComponents = FluidSystem::numComponents };
 
    // Peng-Robinson parameters for pure substances
    using PureParams = PengRobinsonParams<Scalar>;
 
public:
    template <class FluidState>
    void updatePure(const FluidState &fluidState)
    {
        updatePure(fluidState.temperature(phaseIdx),
                   fluidState.pressure(phaseIdx));
    }
 
    void updatePure(Scalar temperature, Scalar pressure)
    {
        // Calculate the Peng-Robinson parameters of the pure
        // components
        //
        // See: R. Reid, et al.: The Properties of Gases and Liquids,
        // 4th edition, McGraw-Hill, 1987, p. 43
        for (int i = 0; i < numComponents; ++i) {
            Scalar pc = FluidSystem::criticalPressure(i);
            Scalar omega = FluidSystem::acentricFactor(i);
            Scalar Tr = temperature/FluidSystem::criticalTemperature(i);
            Scalar RTc = Constants<Scalar>::R*FluidSystem::criticalTemperature(i);
 
            Scalar f_omega;
 
            if (useSpe5Relations) {
                if (omega < 0.49) f_omega = 0.37464  + omega*(1.54226 + omega*(-0.26992));
                else              f_omega = 0.379642 + omega*(1.48503 + omega*(-0.164423 + omega*0.016666));
            }
            else
                f_omega = 0.37464 + omega*(1.54226 - omega*0.26992);
 
            using std::sqrt;
            Scalar tmp = 1 + f_omega*(1 - sqrt(Tr));
            tmp = tmp*tmp;
 
            Scalar a = 0.4572355*RTc*RTc/pc * tmp;
            Scalar b = 0.0777961 * RTc / pc;
            using std::isfinite;
            assert(isfinite(a));
            assert(isfinite(b));
 
            this->pureParams_[i].setA(a);
            this->pureParams_[i].setB(b);
        }
 
        updateACache_();
    }
 
    template <class FluidState>
    void updateMix(const FluidState &fs)
    {
        Scalar sumx = 0.0;
        for (int compIdx = 0; compIdx < numComponents; ++compIdx)
            sumx += fs.moleFraction(phaseIdx, compIdx);
        using std::max;
        sumx = max(1e-10, sumx);
 
        // Calculate the Peng-Robinson parameters of the mixture
        //
        // See: R. Reid, et al.: The Properties of Gases and Liquids,
        // 4th edition, McGraw-Hill, 1987, p. 82
        Scalar a = 0;
        Scalar b = 0;
        for (int compIIdx = 0; compIIdx < numComponents; ++compIIdx) {
            Scalar xi = fs.moleFraction(phaseIdx, compIIdx) / sumx;
            using::std::isfinite;
            for (int compJIdx = 0; compJIdx < numComponents; ++compJIdx) {
                Scalar xj = fs.moleFraction(phaseIdx, compJIdx) / sumx;
 
                // mixing rule from Reid, page 82
                a +=  xi * xj * aCache_[compIIdx][compJIdx];
 
                assert(isfinite(a));
            }
 
            // mixing rule from Reid, page 82
            b += xi * this->pureParams_[compIIdx].b();
            assert(isfinite(b));
        }
 
        this->setA(a);
        this->setB(b);
    }
 
    template <class FluidState>
    void updateSingleMoleFraction(const FluidState &fs,
                                  int compIdx)
    {
        updateMix(fs);
    }
 
    const PureParams &pureParams(int compIdx) const
    { return pureParams_[compIdx]; }
 
    const PureParams &operator[](int compIdx) const
    {
        assert(0 <= compIdx && compIdx < numComponents);
        return pureParams_[compIdx];
    }
 
protected:
    PureParams pureParams_[numComponents];
 
private:
    void updateACache_()
    {
        for (int compIIdx = 0; compIIdx < numComponents; ++ compIIdx) {
            for (int compJIdx = 0; compJIdx < numComponents; ++ compJIdx) {
                // interaction coefficient as given in SPE5
                Scalar Psi = FluidSystem::interactionCoefficient(compIIdx, compJIdx);
                using std::sqrt;
                aCache_[compIIdx][compJIdx] =
                    sqrt(this->pureParams_[compIIdx].a()
                              * this->pureParams_[compJIdx].a())
                    * (1 - Psi);
            }
        }
    }
 
    Scalar aCache_[numComponents][numComponents];
};
 
} // end namespace
 
#endif