test/porousmediumflow/mpnc/implicit/kinetic/problem.hh

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#ifndef DUMUX_EVAPORATION_ATMOSPHERE_PROBLEM_HH
#define DUMUX_EVAPORATION_ATMOSPHERE_PROBLEM_HH
 
#include <dune/grid/yaspgrid.hh>
 
#include <dumux/common/properties.hh>
#include <dumux/discretization/box.hh>
 
#include <dumux/porousmediumflow/mpnc/model.hh>
#include <dumux/porousmediumflow/mpnc/pressureformulation.hh>
#include <dumux/porousmediumflow/problem.hh>
 
#include <dumux/material/fluidsystems/h2on2kinetic.hh>
#include <dumux/material/components/constant.hh>
 
#include "spatialparams.hh"
 
// material laws for interfacial area
#include <dumux/material/fluidmatrixinteractions/2pia/efftoabslawia.hh>
#include <dumux/material/fluidmatrixinteractions/2pia/awnsurfacepolynomial2ndorder.hh>
#include <dumux/material/fluidmatrixinteractions/2pia/awnsurfacepolynomialedgezero2ndorder.hh>
#include <dumux/material/fluidmatrixinteractions/2pia/awnsurfaceexpfct.hh>
#include <dumux/material/fluidmatrixinteractions/2pia/awnsurfacepcmaxfct.hh>
#include <dumux/material/fluidmatrixinteractions/2pia/awnsurfaceexpswpcto3.hh>
 
namespace Dumux {
template <class TypeTag>
class EvaporationAtmosphereProblem;
 
namespace Properties {
// Create new type tags
namespace TTag {
struct EvaporationAtmosphere { using InheritsFrom = std::tuple<MPNCNonequil>; };
struct EvaporationAtmosphereBox { using InheritsFrom = std::tuple<EvaporationAtmosphere, BoxModel>; };
} // end namespace TTag
 
// Set the grid type
template<class TypeTag>
struct Grid<TypeTag, TTag::EvaporationAtmosphere> { using type = Dune::YaspGrid<2, Dune::TensorProductCoordinates<GetPropType<TypeTag, Properties::Scalar>, 2> >; };
 
// Set the problem property
template<class TypeTag>
struct Problem<TypeTag, TTag::EvaporationAtmosphere> { using type = EvaporationAtmosphereProblem<TypeTag>; };
 
// Set fluid configuration
template<class TypeTag>
struct FluidSystem<TypeTag, TTag::EvaporationAtmosphere>
{
    using type = FluidSystems::H2ON2Kinetic<GetPropType<TypeTag, Properties::Scalar>,
                                            FluidSystems::H2ON2DefaultPolicy</*fastButSimplifiedRelations=*/true>>;
};
 
template<class TypeTag>
struct PressureFormulation<TypeTag, TTag::EvaporationAtmosphere>
{
public:
    static const MpNcPressureFormulation value = MpNcPressureFormulation::leastWettingFirst;
};
 
// Set the type used for scalar values
template<class TypeTag>
struct Scalar<TypeTag, TTag::EvaporationAtmosphere> { using type = double; };
 
// Set the fluid system
template<class TypeTag>
struct SolidSystem<TypeTag, TTag::EvaporationAtmosphere>
{
    using Scalar = GetPropType<TypeTag, Properties::Scalar>;
    using InertComponent = Components::Constant<1, Scalar>;
    using type = SolidSystems::InertSolidPhase<Scalar, InertComponent>;
};
 
// Set the spatial parameters
template<class TypeTag>
struct SpatialParams<TypeTag, TTag::EvaporationAtmosphere>
{
    using GridGeometry = GetPropType<TypeTag, GridGeometry>;
    using Scalar = GetPropType<TypeTag, Properties::Scalar>;
    using type = EvaporationAtmosphereSpatialParams<GridGeometry, Scalar>;
};
} // end namespace Properties
 
template <class TypeTag>
class EvaporationAtmosphereProblem: public PorousMediumFlowProblem<TypeTag>
{
    using ParentType = PorousMediumFlowProblem<TypeTag>;
    using Scalar = GetPropType<TypeTag, Properties::Scalar>;
    using FluidSystem = GetPropType<TypeTag, Properties::FluidSystem>;
    using BoundaryTypes = GetPropType<TypeTag, Properties::BoundaryTypes>;
    using PrimaryVariables = GetPropType<TypeTag, Properties::PrimaryVariables>;
    using NumEqVector = GetPropType<TypeTag, Properties::NumEqVector>;
    using ElementVolumeVariables = typename GetPropType<TypeTag, Properties::GridVolumeVariables>::LocalView;
    using ElementFluxVariablesCache = typename GetPropType<TypeTag, Properties::GridFluxVariablesCache>::LocalView;
    using FVElementGeometry = typename GetPropType<TypeTag, Properties::GridGeometry>::LocalView;
    using SubControlVolume = typename FVElementGeometry::SubControlVolume;
    using SubControlVolumeFace = typename FVElementGeometry::SubControlVolumeFace;
    using GridView = GetPropType<TypeTag, Properties::GridView>;
    using Element = typename GridView::template Codim<0>::Entity;
    using GlobalPosition = typename Element::Geometry::GlobalCoordinate;
    using GridGeometry = GetPropType<TypeTag, Properties::GridGeometry>;
    using VolumeVariables = GetPropType<TypeTag, Properties::VolumeVariables>;
    using FluidState = GetPropType<TypeTag, Properties::FluidState>;
    using ParameterCache = typename FluidSystem::ParameterCache;
    using GridVariables = GetPropType<TypeTag, Properties::GridVariables>;
 
    using ModelTraits = GetPropType<TypeTag, Properties::ModelTraits>;
    using Indices = typename ModelTraits::Indices;
 
    enum { dimWorld = GridView::dimensionworld };
    enum { numPhases       = ModelTraits::numFluidPhases() };
    enum { numComponents   = ModelTraits::numFluidComponents() };
    enum { s0Idx = Indices::s0Idx };
    enum { p0Idx = Indices::p0Idx };
    enum { conti00EqIdx    = Indices::conti0EqIdx };
    enum { energyEq0Idx    = Indices::energyEqIdx };
    enum { liquidPhaseIdx       = FluidSystem::liquidPhaseIdx };
    enum { gasPhaseIdx       = FluidSystem::gasPhaseIdx };
    enum { wCompIdx        = FluidSystem::H2OIdx };
    enum { nCompIdx        = FluidSystem::N2Idx };
    enum { numEnergyEqFluid = ModelTraits::numEnergyEqFluid() };
    enum { numEnergyEqSolid = ModelTraits::numEnergyEqSolid() };
 
    static constexpr bool enableChemicalNonEquilibrium = getPropValue<TypeTag, Properties::EnableChemicalNonEquilibrium>();
    using ConstraintSolver = MiscibleMultiPhaseComposition<Scalar, FluidSystem>;
 
    // formulations
    static constexpr auto pressureFormulation = ModelTraits::pressureFormulation();
    static constexpr auto mostWettingFirst = MpNcPressureFormulation::mostWettingFirst;
    static constexpr auto leastWettingFirst = MpNcPressureFormulation::leastWettingFirst;
 
public:
    EvaporationAtmosphereProblem(std::shared_ptr<const GridGeometry> gridGeometry)
        : ParentType(gridGeometry)
    {
        percentOfEquil_         = getParam<Scalar>("BoundaryConditions.percentOfEquil");
        nTemperature_           = getParam<Scalar>("FluidSystem.nTemperature");
        nPressure_              = getParam<Scalar>("FluidSystem.nPressure");
        outputName_             = getParam<std::string>("Problem.Name");
        TInitial_               = getParam<Scalar>("InitialConditions.TInitial");
        SwPMInitial_            = getParam<Scalar>("InitialConditions.SwPMInitial");
        SwFFInitial_            = getParam<Scalar>("InitialConditions.SwFFInitial");
        pnInitial_              = getParam<Scalar>("InitialConditions.pnInitial");
        pnInjection_            = getParam<Scalar>("InitialConditions.pnInjection");
        TInject_                = getParam<Scalar>("BoundaryConditions.TInject");
        massFluxInjectedPhase_  = getParam<Scalar>("BoundaryConditions.massFluxInjectedPhase");
 
        // initialize the tables of the fluid system
        FluidSystem::init(TInitial_ - 15.0, 453.15, nTemperature_, // T_min, T_max, n_T
                          0.75*pnInitial_, 2.25*pnInitial_, nPressure_); // p_min, p_max, n_p
    }
 
    void setGridVariables(std::shared_ptr<GridVariables> gridVariables)
    { gridVariables_ = gridVariables; }
 
     const GridVariables& gridVariables() const
    { return *gridVariables_; }
 
    // \{
 
    const std::string name() const
    { return outputName_ ; }
 
    // \}
 
    // \{
 
    BoundaryTypes boundaryTypesAtPos(const GlobalPosition &globalPos) const
    {
        BoundaryTypes bcTypes;
        // Default: Neumann
        bcTypes.setAllNeumann();
 
        // Put a dirichlet somewhere: we need this for convergence
        if(onRightBoundary_(globalPos) && globalPos[1] > this->spatialParams().heightPM() + eps_)
        {
            bcTypes.setAllDirichlet();
        }
        return bcTypes;
    }
 
    PrimaryVariables dirichletAtPos(const GlobalPosition &globalPos) const
    {
       return initial_(globalPos);
    }
 
    NumEqVector neumann(const Element& element,
                        const FVElementGeometry& fvGeometry,
                        const ElementVolumeVariables& elemVolVars,
                        const ElementFluxVariablesCache& elemFluxVarsCache,
                        const SubControlVolumeFace& scvf) const
    {
        NumEqVector values(0.0);
        const auto& globalPos = fvGeometry.scv(scvf.insideScvIdx()).dofPosition();
        const Scalar massFluxInjectedPhase = massFluxInjectedPhase_ ;
 
        ParameterCache dummyCache;
        FluidState fluidState;
 
        for (int phaseIdx=0; phaseIdx<numPhases; phaseIdx++)
        {
            fluidState.setPressure(phaseIdx, pnInitial_);
        }
 
        fluidState.setTemperature(gasPhaseIdx, TInject_ );
        fluidState.setTemperature(liquidPhaseIdx, TInitial_ ); // this value is a good one, TInject does not work
 
        // This solves the system of equations defining x=x(p,T)
        ConstraintSolver::solve(fluidState,
                                dummyCache) ;
 
        // Now let's make the air phase less than fully saturated with water
        fluidState.setMoleFraction(gasPhaseIdx, wCompIdx, fluidState.moleFraction(gasPhaseIdx, wCompIdx)*percentOfEquil_ ) ;
        fluidState.setMoleFraction(gasPhaseIdx, nCompIdx, 1.-fluidState.moleFraction(gasPhaseIdx, wCompIdx) ) ;
 
        // compute density of injection phase
        const Scalar density = FluidSystem::density(fluidState,
                                                    dummyCache,
                                                    gasPhaseIdx);
        fluidState.setDensity(gasPhaseIdx, density);
        const Scalar molarDensity = FluidSystem::molarDensity(fluidState,
                                                              dummyCache,
                                                              gasPhaseIdx);
        fluidState.setMolarDensity(gasPhaseIdx, molarDensity);
 
        for(int phaseIdx=0; phaseIdx<numPhases; phaseIdx++)
        {
                const Scalar h = FluidSystem::enthalpy(fluidState,
                                                       dummyCache,
                                                       phaseIdx);
                fluidState.setEnthalpy(phaseIdx, h);
        }
 
        const Scalar molarFlux = massFluxInjectedPhase / fluidState.averageMolarMass(gasPhaseIdx);
 
        // actually setting the fluxes
        if (onLeftBoundary_(globalPos) && this->spatialParams().inFF_(globalPos))
        {
            values[conti00EqIdx + gasPhaseIdx * numComponents + wCompIdx]
             = -molarFlux * fluidState.moleFraction(gasPhaseIdx, wCompIdx);
            values[conti00EqIdx + gasPhaseIdx * numComponents + nCompIdx]
             = -molarFlux * fluidState.moleFraction(gasPhaseIdx, nCompIdx);
            // energy equations are specified mass specifically
            values[energyEq0Idx + gasPhaseIdx] = - massFluxInjectedPhase
                                                    * fluidState.enthalpy(gasPhaseIdx) ;
        }
        return values;
    }
 
    // \{
 
    PrimaryVariables initialAtPos(const GlobalPosition &globalPos) const
    {
        return initial_(globalPos);
    }
 
    NumEqVector source(const Element &element,
                       const FVElementGeometry& fvGeometry,
                       const ElementVolumeVariables& elemVolVars,
                       const SubControlVolume &scv) const
    {
        NumEqVector values(0.0);
        return values;
 
    }
 
private:
    // the internal method for the initial condition
    PrimaryVariables initial_(const GlobalPosition &globalPos) const
    {
        PrimaryVariables priVars(0.0);
        const Scalar T = TInitial_;
        Scalar S[numPhases];
 
        if (this->spatialParams().inPM_(globalPos)){
            S[liquidPhaseIdx]    = SwPMInitial_;
            S[gasPhaseIdx]    = 1. - S[liquidPhaseIdx] ;
        }
        else if (this->spatialParams().inFF_(globalPos)){
            S[liquidPhaseIdx]    = SwFFInitial_;
            S[gasPhaseIdx]    = 1. - S[liquidPhaseIdx] ;
        }
        else
            DUNE_THROW(Dune::InvalidStateException,
                       "You should not be here: x=" << globalPos[0] << " y= "<< globalPos[dimWorld-1]);
 
        for (int i = 0; i < numPhases - 1; ++i)
            priVars[s0Idx + i] = S[i];
 
        // capillary pressure Params
        FluidState equilibriumFluidState;
 
        //set saturation to inital values, this needs to be done in order for the fluidState to tell me pc
        for (int phaseIdx = 0; phaseIdx < numPhases ; ++phaseIdx)
        {
            equilibriumFluidState.setSaturation(phaseIdx, S[phaseIdx]);
            equilibriumFluidState.setTemperature(phaseIdx, TInitial_ );
        }
 
        const auto &materialParams =
            this->spatialParams().materialLawParamsAtPos(globalPos);
        std::vector<Scalar> capPress(numPhases);
        // obtain pc according to saturation
        using MaterialLaw = typename ParentType::SpatialParams::MaterialLaw;
        using MPAdapter = MPAdapter<MaterialLaw, numPhases>;
 
        const int wPhaseIdx = this->spatialParams().template wettingPhaseAtPos<FluidSystem>(globalPos);
        MPAdapter::capillaryPressures(capPress, materialParams, equilibriumFluidState, wPhaseIdx);
 
        Scalar p[numPhases];
        if (this->spatialParams().inPM_(globalPos)){
            // Use homogenous pressure in the domain and let the newton find the pressure distribution
            using std::abs;
            p[liquidPhaseIdx] = pnInitial_  - abs(capPress[liquidPhaseIdx]);
            p[gasPhaseIdx] = p[liquidPhaseIdx] + abs(capPress[liquidPhaseIdx]);
        }
        else if (this->spatialParams().inFF_(globalPos)){
            p[gasPhaseIdx] = pnInitial_ ;
            p[liquidPhaseIdx] = pnInitial_  ;
        }
        else
            DUNE_THROW(Dune::InvalidStateException, "You should not be here: x=" << globalPos[0] << " y= "<< globalPos[dimWorld-1]);
 
        if(pressureFormulation == mostWettingFirst){
            // This means that the pressures are sorted from the most wetting to the least wetting-1 in the primary variables vector.
            // For two phases this means that there is one pressure as primary variable: pw
            priVars[p0Idx] = p[liquidPhaseIdx];
        }
        else if(pressureFormulation == leastWettingFirst){
            // This means that the pressures are sorted from the least wetting to the most wetting-1 in the primary variables vector.
            // For two phases this means that there is one pressure as primary variable: pn
            priVars[p0Idx] = p[gasPhaseIdx];
        }
        else DUNE_THROW(Dune::InvalidStateException, "EvaporationAtmosphereProblem does not support the chosen pressure formulation.");
 
        for (int energyEqIdx=0; energyEqIdx< numEnergyEqFluid+numEnergyEqSolid; ++energyEqIdx)
                priVars[energyEq0Idx + energyEqIdx] = T;
 
        for (int phaseIdx=0; phaseIdx<numPhases; phaseIdx++)
             equilibriumFluidState.setPressure(phaseIdx, p[phaseIdx]);
 
         // This solves the system of equations defining x=x(p,T)
        ParameterCache dummyCache;
        ConstraintSolver::solve(equilibriumFluidState,
                                dummyCache) ;
 
        FluidState dryFluidState(equilibriumFluidState);
        // Now let's make the air phase less than fully saturated with vapor
        dryFluidState.setMoleFraction(gasPhaseIdx, wCompIdx, dryFluidState.moleFraction(gasPhaseIdx, wCompIdx) * percentOfEquil_ ) ;
        dryFluidState.setMoleFraction(gasPhaseIdx, nCompIdx, 1.0-dryFluidState.moleFraction(gasPhaseIdx, wCompIdx) ) ;
 
        /* Difference between kinetic and MPNC:
         * number of component related primVar and how they are calculated (mole fraction, fugacities, resp.)
         */
        if(enableChemicalNonEquilibrium){
            for(int phaseIdx=0; phaseIdx < numPhases; ++ phaseIdx)
            {
                for(int compIdx=0; compIdx <numComponents; ++compIdx){
                    int offset = compIdx + phaseIdx * numComponents  ;
 
                    if (this->spatialParams().inPM_(globalPos)){
                        priVars[conti00EqIdx + offset] = equilibriumFluidState.moleFraction(phaseIdx,compIdx) ;
                    }
                    else if (this->spatialParams().inFF_(globalPos)){
                        priVars[conti00EqIdx + offset] = dryFluidState.moleFraction(phaseIdx,compIdx) ;
                    }
                    else
                        DUNE_THROW(Dune::InvalidStateException, "You should not be here: x=" << globalPos[0] << " y= "<< globalPos[dimWorld-1]);
                }
            }
        }
        else
        {
            // in the case I am using the "standard" mpnc model, the variables to be set are the "fugacities"
            const Scalar fugH2O = FluidSystem::H2O::vaporPressure(T) ;
            const Scalar fugN2 = p[gasPhaseIdx] - fugH2O ;
 
            priVars[conti00EqIdx + FluidSystem::N2Idx] = fugN2 ;
            priVars[conti00EqIdx + FluidSystem::H2OIdx] = fugH2O ;
 
            Scalar xl[numComponents];
            Scalar beta[numComponents];
 
            const Scalar Henry              = BinaryCoeff::H2O_N2::henry(TInitial_);
            const Scalar satVapPressure     = FluidSystem::H2O::vaporPressure(TInitial_);
            xl[FluidSystem::H2OIdx]         = x_[liquidPhaseIdx][wCompIdx];
            xl[FluidSystem::N2Idx]          = x_[liquidPhaseIdx][nCompIdx];
            beta[FluidSystem::H2OIdx]       = satVapPressure ;
            beta[FluidSystem::N2Idx]        = Henry ;
 
            for (int i = 0; i < numComponents; ++i)
                priVars[conti00EqIdx + i] = xl[i]*beta[i]; // this should be really fug0Idx but the compiler only knows one or the other
        }
        return priVars;
    }
 
    bool onLeftBoundary_(const GlobalPosition & globalPos) const
    {  return globalPos[0] < this->gridGeometry().bBoxMin()[0] + eps_;   }
 
    bool onRightBoundary_(const GlobalPosition & globalPos) const
    { return globalPos[0] > this->gridGeometry().bBoxMax()[0] - eps_;    }
 
    bool onLowerBoundary_(const GlobalPosition & globalPos) const
    { return globalPos[dimWorld-1] < this->gridGeometry().bBoxMin()[dimWorld-1] + eps_;    }
 
private:
    static constexpr Scalar eps_ = 1e-6;
    Scalar percentOfEquil_ ;
    int nTemperature_;
    int nPressure_;
    std::string outputName_;
    Scalar heatIntoSolid_;
    Scalar TInitial_ ;
    Scalar SwPMInitial_ ;
    Scalar SwFFInitial_ ;
    Scalar SnInitial_;
    Scalar pnInitial_;
    Scalar pnInjection_;
    Dune::ParameterTree inputParameters_;
    Scalar x_[numPhases][numComponents] ;
 
    Scalar TInject_;
 
    Scalar massFluxInjectedPhase_ ;
 
    std::shared_ptr<GridVariables> gridVariables_;
 
public:
 
    Dune::ParameterTree getInputParameters() const
    { return inputParameters_; }
};
 
} // end namespace
 
#endif