misciblemultiphasecomposition.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_MISCIBLE_MULTIPHASE_COMPOSITION_HH
#define DUMUX_MISCIBLE_MULTIPHASE_COMPOSITION_HH
 
#include <dune/common/fvector.hh>
#include <dune/common/fmatrix.hh>
 
#include <dumux/common/exceptions.hh>
 
namespace Dumux {
template <class Scalar, class FluidSystem>
class MiscibleMultiPhaseComposition
{
    static constexpr int numPhases = FluidSystem::numPhases;
    static constexpr int numComponents = FluidSystem::numComponents;
    static const int numMajorComponents = FluidSystem::numPhases;
 
public:
    template <class FluidState, class ParameterCache>
    static void solve(FluidState &fluidState,
                      ParameterCache &paramCache,
                      int knownPhaseIdx = 0)
    {
#ifndef NDEBUG
        // currently this solver can only handle fluid systems which
        // assume ideal mixtures of all fluids. TODO: relax this
        // (requires solving a non-linear system of equations, i.e. using
        // Newton method.)
        for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx) {
            assert(FluidSystem::isIdealMixture(phaseIdx));
 
        }
#endif
 
        //get the known mole fractions from the fluidState
        //in a 2pnc system the n>2 mole fractions are primary variables and are already set in the fluidstate
        Dune::FieldVector<Scalar, numComponents-numMajorComponents> xKnown(0.0);
        for (int knownCompIdx = 0; knownCompIdx < numComponents-numMajorComponents; ++knownCompIdx)
        {
            xKnown[knownCompIdx] = fluidState.moleFraction(knownPhaseIdx, knownCompIdx + numMajorComponents);
        }
 
        // compute all fugacity coefficients
        for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx) {
            paramCache.updatePhase(fluidState, phaseIdx);
 
            // since we assume ideal mixtures, the fugacity
            // coefficients of the components cannot depend on
            // composition, i.e. the parameters in the cache are valid
            for (int compIdx = 0; compIdx < numComponents; ++compIdx) {
                Scalar fugCoeff = FluidSystem::fugacityCoefficient(fluidState, paramCache, phaseIdx, compIdx);
                fluidState.setFugacityCoefficient(phaseIdx, compIdx, fugCoeff);
            }
        }
 
 
        // create the linear system of equations which defines the
        // mole fractions
        Dune::FieldMatrix<Scalar, numComponents*numPhases, numComponents*numPhases> M(0.0);
        Dune::FieldVector<Scalar, numComponents*numPhases> x(0.0);
        Dune::FieldVector<Scalar, numComponents*numPhases> b(0.0);
 
        // assemble the equations expressing the assumption that the
        // sum of all mole fractions in each phase must be 1
        for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx) {
            int rowIdx = numComponents*(numPhases - 1) + phaseIdx;
            b[rowIdx] = 1.0;
 
            for (int compIdx = 0; compIdx < numComponents; ++compIdx) {
                int colIdx = phaseIdx*numComponents + compIdx;
 
                M[rowIdx][colIdx] = 1.0;
            }
        }
 
        // set the additional equations for the numComponents-numMajorComponents
        // this is only relevant if numphases != numcomponents e.g. in a 2pnc system
        // Components, of which the mole fractions are known, set to molefraction(knownCompIdx)=xKnown
        for(int knownCompIdx = 0; knownCompIdx < numComponents-numMajorComponents; ++knownCompIdx)
        {
            int rowIdx = numComponents + numPhases + knownCompIdx;
            int colIdx = knownPhaseIdx*numComponents + knownCompIdx + numMajorComponents;
            M[rowIdx][colIdx] = 1.0;
            b[rowIdx] = xKnown[knownCompIdx];
        }
 
        // assemble the equations expressing the fact that the
        // fugacities of each component are equal in all phases
        for (int compIdx = 0; compIdx < numComponents; ++compIdx)
        {
            int col1Idx = compIdx;
            const auto entryPhase0 = fluidState.fugacityCoefficient(0, compIdx)*fluidState.pressure(0);
 
            for (unsigned int phaseIdx = 1; phaseIdx < numPhases; ++phaseIdx)
            {
                int rowIdx = (phaseIdx - 1)*numComponents + compIdx;
                int col2Idx = phaseIdx*numComponents + compIdx;
                M[rowIdx][col1Idx] = entryPhase0;
                M[rowIdx][col2Idx] = -fluidState.fugacityCoefficient(phaseIdx, compIdx)*fluidState.pressure(phaseIdx);
            }
        }
 
        // preconditioning of M to reduce condition number
        for (int compIdx = 0; compIdx < numComponents; compIdx++)
        {
            // Multiply row of main component (Raoult's Law) with 10e-5 (order of magn. of pressure)
            if (compIdx < numMajorComponents)
                M[compIdx] *= 10e-5;
 
            // Multiply row of sec. components (Henry's Law) with 10e-9 (order of magn. of Henry constant)
            else
                M[compIdx] *= 10e-9;
        }
 
        // solve for all mole fractions
        try { M.solve(x, b); }
        catch (const Dune::FMatrixError& e) {
            DUNE_THROW(NumericalProblem,
                "MiscibleMultiPhaseComposition: Failed to solve the linear equation system for the phase composition.");
        }
 
        // set all mole fractions and the the additional quantities in
        // the fluid state
        for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx) {
            for (int compIdx = 0; compIdx < numComponents; ++compIdx) {
                int rowIdx = phaseIdx*numComponents + compIdx;
                fluidState.setMoleFraction(phaseIdx, compIdx, x[rowIdx]);
            }
            paramCache.updateComposition(fluidState, phaseIdx);
 
            Scalar value = FluidSystem::density(fluidState, paramCache, phaseIdx);
            fluidState.setDensity(phaseIdx, value);
 
            value = FluidSystem::molarDensity(fluidState, paramCache, phaseIdx);
            fluidState.setMolarDensity(phaseIdx, value);
        }
    }
};
 
} // end namespace Dumux
 
#endif