compositional.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_COMPOSITIONAL_FLUID_STATE_HH
#define DUMUX_COMPOSITIONAL_FLUID_STATE_HH
 
#include <algorithm>
#include <cmath>
#include <type_traits>
#include <cassert>
#include <array>
 
#include <dune/common/exceptions.hh>
 
namespace Dumux {
 
template <class ScalarType, class FluidSystem>
class CompositionalFluidState
{
public:
    static constexpr int numPhases = FluidSystem::numPhases;
    static constexpr int numComponents = FluidSystem::numComponents;
 
    using Scalar = ScalarType;
 
    CompositionalFluidState() = default;
 
    template <class FluidState, typename std::enable_if_t<!std::is_same<FluidState, CompositionalFluidState>::value, int> = 0>
    CompositionalFluidState(const FluidState &fs)
    { assign(fs); }
 
    // copy and move constructor / assignment operator
    CompositionalFluidState(const CompositionalFluidState &fs) = default;
    CompositionalFluidState(CompositionalFluidState &&fs) = default;
    CompositionalFluidState& operator=(const CompositionalFluidState &fs) = default;
    CompositionalFluidState& operator=(CompositionalFluidState &&fs) = default;
 
    /*****************************************************
     * Generic access to fluid properties (No assumptions
     * on thermodynamic equilibrium required)
     *****************************************************/
    int wettingPhase() const { return wPhaseIdx_; }
 
    Scalar saturation(int phaseIdx) const
    { return saturation_[phaseIdx]; }
 
    Scalar moleFraction(int phaseIdx, int compIdx) const
    { return moleFraction_[phaseIdx][compIdx]; }
 
    Scalar massFraction(int phaseIdx, int compIdx) const
    {
        // calculate the mass fractions:
        // for "mass" models this is just a back calculation
        return sumMoleFractions_[phaseIdx]
               * moleFraction(phaseIdx, compIdx)
               * FluidSystem::molarMass(compIdx)
               / averageMolarMass_[phaseIdx];
    }
 
    Scalar phaseMassFraction(int phaseIdx) const
    {
        Scalar totalMass = 0.0;
        for (int pIdx = 0; pIdx < numPhases; ++pIdx)
            totalMass += saturation(pIdx)*density(pIdx);
 
        return saturation(phaseIdx)*density(phaseIdx) / totalMass;
    }
 
    Scalar averageMolarMass(int phaseIdx) const
    { return averageMolarMass_[phaseIdx]; }
 
    Scalar molarity(int phaseIdx, int compIdx) const
    { return molarDensity(phaseIdx)*moleFraction(phaseIdx, compIdx); }
 
    Scalar fugacity(int phaseIdx, int compIdx) const
    { return fugacityCoefficient(phaseIdx, compIdx)*moleFraction(phaseIdx, compIdx)*pressure(phaseIdx); }
 
    Scalar fugacityCoefficient(int phaseIdx, int compIdx) const
    { return fugacityCoefficient_[phaseIdx][compIdx]; }
 
    Scalar molarVolume(int phaseIdx) const
    { return 1.0/molarDensity(phaseIdx); }
 
    Scalar density(int phaseIdx) const
    { return density_[phaseIdx]; }
 
    Scalar molarDensity(int phaseIdx) const
    { return molarDensity_[phaseIdx]; }
 
    Scalar temperature(int phaseIdx) const
    { return temperature_[phaseIdx]; }
 
    Scalar pressure(int phaseIdx) const
    { return pressure_[phaseIdx]; }
 
    Scalar partialPressure(int phaseIdx, int compIdx) const
    {
        assert(FluidSystem::isGas(phaseIdx));
        return moleFraction(phaseIdx, compIdx) * pressure(phaseIdx);
    }
 
    Scalar enthalpy(int phaseIdx) const
    { return enthalpy_[phaseIdx]; }
 
    Scalar internalEnergy(int phaseIdx) const
    { return enthalpy_[phaseIdx] - pressure(phaseIdx)/density(phaseIdx); }
 
    Scalar viscosity(int phaseIdx) const
    { return viscosity_[phaseIdx]; }
 
 
    /*****************************************************
     * Access to fluid properties which only make sense
     * if assuming thermodynamic equilibrium
     *****************************************************/
 
    Scalar temperature() const
    { return temperature_[0]; }
 
    Scalar fugacity(int compIdx) const
    { return fugacity(0, compIdx); }
 
 
    /*****************************************************
     * Setter methods. Note that these are not part of the
     * generic FluidState interface but specific for each
     * implementation...
     *****************************************************/
 
    template <class FluidState>
    void assign(const FluidState &fs)
    {
        for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx)
        {
            averageMolarMass_[phaseIdx] = 0;
            sumMoleFractions_[phaseIdx] = 0;
            temperature_[phaseIdx] = fs.temperature();
            for (int compIdx = 0; compIdx < numComponents; ++compIdx)
            {
                moleFraction_[phaseIdx][compIdx] = fs.moleFraction(phaseIdx, compIdx);
                fugacityCoefficient_[phaseIdx][compIdx] = fs.fugacityCoefficient(phaseIdx, compIdx);
                averageMolarMass_[phaseIdx] += moleFraction_[phaseIdx][compIdx]*FluidSystem::molarMass(compIdx);
                sumMoleFractions_[phaseIdx] += moleFraction_[phaseIdx][compIdx];
            }
            pressure_[phaseIdx] = fs.pressure(phaseIdx);
            saturation_[phaseIdx] = fs.saturation(phaseIdx);
            density_[phaseIdx] = fs.density(phaseIdx);
            molarDensity_[phaseIdx] = fs.molarDensity(phaseIdx);
            enthalpy_[phaseIdx] = fs.enthalpy(phaseIdx);
            viscosity_[phaseIdx] = fs.viscosity(phaseIdx);
        }
        wPhaseIdx_ = fs.wettingPhase();
    }
 
    void setTemperature(Scalar value)
    {
        for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx)
            temperature_[phaseIdx] = value;
    }
 
    void setTemperature(const int phaseIdx, const Scalar value)
    { temperature_[phaseIdx] = value; }
 
    void setPressure(int phaseIdx, Scalar value)
    { pressure_[phaseIdx] = value; }
 
    void setSaturation(int phaseIdx, Scalar value)
    { saturation_[phaseIdx] = value; }
 
    void setMoleFraction(int phaseIdx, int compIdx, Scalar value)
    {
        moleFraction_[phaseIdx][compIdx] = value;
 
        // re-calculate the mean molar mass
        sumMoleFractions_[phaseIdx] = 0.0;
        averageMolarMass_[phaseIdx] = 0.0;
        for (int compJIdx = 0; compJIdx < numComponents; ++compJIdx)
        {
            sumMoleFractions_[phaseIdx] += moleFraction_[phaseIdx][compJIdx];
            averageMolarMass_[phaseIdx] += moleFraction_[phaseIdx][compJIdx]*FluidSystem::molarMass(compJIdx);
        }
    }
 
    void setMassFraction(int phaseIdx, int compIdx, Scalar value)
    {
        if (numComponents != 2)
            DUNE_THROW(Dune::NotImplemented, "This currently only works for 2 components.");
        else
        {
            // calculate average molar mass of the gas phase
            Scalar M1 = FluidSystem::molarMass(compIdx);
            Scalar M2 = FluidSystem::molarMass(1-compIdx);
            Scalar X2 = 1.0-value;
            Scalar avgMolarMass = M1*M2/(M2 + X2*(M1 - M2));
 
            moleFraction_[phaseIdx][compIdx] = value * avgMolarMass / M1;
            moleFraction_[phaseIdx][1-compIdx] = 1.0-moleFraction_[phaseIdx][compIdx];
 
            // re-calculate the mean molar mass
            sumMoleFractions_[phaseIdx] = 0.0;
            averageMolarMass_[phaseIdx] = 0.0;
            for (int compJIdx = 0; compJIdx < numComponents; ++compJIdx) {
                sumMoleFractions_[phaseIdx] += moleFraction_[phaseIdx][compJIdx];
                averageMolarMass_[phaseIdx] += moleFraction_[phaseIdx][compJIdx]*FluidSystem::molarMass(compJIdx);
            }
        }
    }
 
    template <class FluidState>
    void setRelativeHumidity(FluidState &fluidState, int phaseIdx, int compIdx, Scalar value)
    {
        // asserts for the assumption under which setting the relative humidity is possible
        assert(phaseIdx == FluidSystem::nPhaseIdx);
        assert(compIdx == FluidSystem::wCompIdx);
        assert(numComponents == 2);
        assert(FluidSystem::isGas(phaseIdx));
 
        Scalar moleFraction = value * FluidSystem::vaporPressure(fluidState, FluidSystem::wCompIdx)
                              / fluidState.pressure(phaseIdx);
        fluidState.setMoleFraction(phaseIdx, FluidSystem::wCompIdx, moleFraction);
        fluidState.setMoleFraction(phaseIdx, FluidSystem::nCompIdx, 1.0-moleFraction);
    }
 
    void setFugacityCoefficient(int phaseIdx, int compIdx, Scalar value)
    { fugacityCoefficient_[phaseIdx][compIdx] = value; }
 
    void setDensity(int phaseIdx, Scalar value)
    { density_[phaseIdx] = value; }
 
    void setMolarDensity(int phaseIdx, Scalar value)
    { molarDensity_[phaseIdx] = value; }
 
    void setEnthalpy(int phaseIdx, Scalar value)
    { enthalpy_[phaseIdx] = value; }
 
    void setViscosity(int phaseIdx, Scalar value)
    { viscosity_[phaseIdx] = value; }
 
    void setWettingPhase(int phaseIdx)
    { wPhaseIdx_ = phaseIdx; }
 
protected:
    std::array<std::array<Scalar, numComponents>, numPhases> moleFraction_ = {};
    std::array<std::array<Scalar, numComponents>, numPhases> fugacityCoefficient_ = {};
    std::array<Scalar, numPhases> averageMolarMass_ = {};
    std::array<Scalar, numPhases> sumMoleFractions_ = {};
    std::array<Scalar, numPhases> pressure_ = {};
    std::array<Scalar, numPhases> saturation_ = {};
    std::array<Scalar, numPhases> density_ = {};
    std::array<Scalar, numPhases> molarDensity_ = {};
    std::array<Scalar, numPhases> enthalpy_ = {};
    std::array<Scalar, numPhases> viscosity_ = {};
    std::array<Scalar, numPhases> temperature_ = {};
 
    int wPhaseIdx_{0};
};
 
} // end namespace Dumux
 
#endif