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| 1 | // -*- mode: C++; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4 -*- | ||
| 2 | // vi: set et ts=4 sw=4 sts=4: | ||
| 3 | // | ||
| 4 | // SPDX-FileCopyrightInfo: Copyright © DuMux Project contributors, see AUTHORS.md in root folder | ||
| 5 | // SPDX-License-Identifier: GPL-3.0-or-later | ||
| 6 | // | ||
| 7 | /*! | ||
| 8 | * \file | ||
| 9 | * \ingroup NonEquilibriumModel | ||
| 10 | * \brief The local residual for the kinetic mass transfer module of | ||
| 11 | * the compositional multi-phase model. | ||
| 12 | */ | ||
| 13 | |||
| 14 | #ifndef DUMUX_NONEQUILIBRIUM_LOCAL_RESIDUAL_HH | ||
| 15 | #define DUMUX_NONEQUILIBRIUM_LOCAL_RESIDUAL_HH | ||
| 16 | |||
| 17 | #include <cmath> | ||
| 18 | #include <dumux/common/properties.hh> | ||
| 19 | #include <dumux/common/numeqvector.hh> | ||
| 20 | #include <dumux/porousmediumflow/nonequilibrium/thermal/localresidual.hh> | ||
| 21 | |||
| 22 | namespace Dumux { | ||
| 23 | |||
| 24 | // forward declaration | ||
| 25 | template<class TypeTag, bool enableChemicalNonEquilibrium> | ||
| 26 | class NonEquilibriumLocalResidualImplementation; | ||
| 27 | |||
| 28 | template <class TypeTag> | ||
| 29 | using NonEquilibriumLocalResidual = NonEquilibriumLocalResidualImplementation<TypeTag, GetPropType<TypeTag, Properties::ModelTraits>::enableChemicalNonEquilibrium()>; | ||
| 30 | |||
| 31 | /*! | ||
| 32 | * \ingroup NonEquilibriumModel | ||
| 33 | * \brief The local residual for a model without chemical non-equilibrium | ||
| 34 | * but potentially with thermal non-equilibrium | ||
| 35 | */ | ||
| 36 | template<class TypeTag> | ||
| 37 | class NonEquilibriumLocalResidualImplementation<TypeTag, false>: public GetPropType<TypeTag, Properties::EquilibriumLocalResidual> | ||
| 38 | { | ||
| 39 | using ParentType = GetPropType<TypeTag, Properties::EquilibriumLocalResidual>; | ||
| 40 | using Problem = GetPropType<TypeTag, Properties::Problem>; | ||
| 41 | using NumEqVector = Dumux::NumEqVector<GetPropType<TypeTag, Properties::PrimaryVariables>>; | ||
| 42 | using FVElementGeometry = typename GetPropType<TypeTag, Properties::GridGeometry>::LocalView; | ||
| 43 | using SubControlVolume = typename FVElementGeometry::SubControlVolume; | ||
| 44 | using GridView = typename GetPropType<TypeTag, Properties::GridGeometry>::GridView; | ||
| 45 | using Element = typename GridView::template Codim<0>::Entity; | ||
| 46 | using ElementVolumeVariables = typename GetPropType<TypeTag, Properties::GridVolumeVariables>::LocalView; | ||
| 47 | using EnergyLocalResidual = GetPropType<TypeTag, Properties::EnergyLocalResidual>; | ||
| 48 | using ModelTraits = GetPropType<TypeTag, Properties::ModelTraits>; | ||
| 49 | |||
| 50 | public: | ||
| 51 |
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135200 | using ParentType::ParentType; |
| 52 | |||
| 53 | /*! | ||
| 54 | * \brief Calculates the source term of the equation. | ||
| 55 | * | ||
| 56 | * \param problem The source term | ||
| 57 | * \param element An element which contains part of the control volume | ||
| 58 | * \param fvGeometry The finite-volume geometry | ||
| 59 | * \param elemVolVars The volume variables of the current element | ||
| 60 | * \param scv The sub-control volume over which we integrate the source term | ||
| 61 | */ | ||
| 62 | 2505200 | NumEqVector computeSource(const Problem& problem, | |
| 63 | const Element& element, | ||
| 64 | const FVElementGeometry& fvGeometry, | ||
| 65 | const ElementVolumeVariables& elemVolVars, | ||
| 66 | const SubControlVolume &scv) const | ||
| 67 | { | ||
| 68 | 2505200 | NumEqVector source(0.0); | |
| 69 | |||
| 70 | // add contributions from volume flux sources | ||
| 71 | 2505200 | source += problem.source(element, fvGeometry, elemVolVars, scv); | |
| 72 | |||
| 73 | // add contribution from possible point sources | ||
| 74 | 2505200 | source += problem.scvPointSources(element, fvGeometry, elemVolVars, scv); | |
| 75 | |||
| 76 | // Call the (kinetic) Energy module, for the source term. | ||
| 77 | // it has to be called from here, because the mass transferred has to be known. | ||
| 78 | if constexpr(ModelTraits::enableThermalNonEquilibrium()) | ||
| 79 | { | ||
| 80 | 2505200 | EnergyLocalResidual::computeSourceEnergy(source, | |
| 81 | element, | ||
| 82 | fvGeometry, | ||
| 83 | elemVolVars, | ||
| 84 | scv); | ||
| 85 | } | ||
| 86 | |||
| 87 | 2505200 | return source; | |
| 88 | } | ||
| 89 | |||
| 90 | }; | ||
| 91 | |||
| 92 | /*! | ||
| 93 | * \brief The local residual for a model assuming chemical non-equilibrium | ||
| 94 | * and potentially thermal non-equilibrium | ||
| 95 | */ | ||
| 96 | template<class TypeTag> | ||
| 97 | class NonEquilibriumLocalResidualImplementation<TypeTag, true>: public GetPropType<TypeTag, Properties::EquilibriumLocalResidual> | ||
| 98 | { | ||
| 99 | using ParentType = GetPropType<TypeTag, Properties::EquilibriumLocalResidual>; | ||
| 100 | using Scalar = GetPropType<TypeTag, Properties::Scalar>; | ||
| 101 | using Problem = GetPropType<TypeTag, Properties::Problem>; | ||
| 102 | using FVElementGeometry = typename GetPropType<TypeTag, Properties::GridGeometry>::LocalView; | ||
| 103 | using SubControlVolume = typename FVElementGeometry::SubControlVolume; | ||
| 104 | using SubControlVolumeFace = typename FVElementGeometry::SubControlVolumeFace; | ||
| 105 | using NumEqVector = Dumux::NumEqVector<GetPropType<TypeTag, Properties::PrimaryVariables>>; | ||
| 106 | using FluxVariables = GetPropType<TypeTag, Properties::FluxVariables>; | ||
| 107 | using ElementFluxVariablesCache = typename GetPropType<TypeTag, Properties::GridFluxVariablesCache>::LocalView; | ||
| 108 | using GridView = typename GetPropType<TypeTag, Properties::GridGeometry>::GridView; | ||
| 109 | using Element = typename GridView::template Codim<0>::Entity; | ||
| 110 | using ElementVolumeVariables = typename GetPropType<TypeTag, Properties::GridVolumeVariables>::LocalView; | ||
| 111 | using VolumeVariables = GetPropType<TypeTag, Properties::VolumeVariables>; | ||
| 112 | using EnergyLocalResidual = GetPropType<TypeTag, Properties::EnergyLocalResidual>; | ||
| 113 | using FluidSystem = GetPropType<TypeTag, Properties::FluidSystem>; | ||
| 114 | |||
| 115 | using ModelTraits = GetPropType<TypeTag, Properties::ModelTraits>; | ||
| 116 | using Indices = typename ModelTraits::Indices; | ||
| 117 | |||
| 118 | static constexpr int numPhases = ModelTraits::numFluidPhases(); | ||
| 119 | static constexpr int numComponents = ModelTraits::numFluidComponents(); | ||
| 120 | |||
| 121 | static constexpr auto conti0EqIdx = Indices::conti0EqIdx; | ||
| 122 | static constexpr auto comp0Idx = FluidSystem::comp0Idx; | ||
| 123 | static constexpr auto phase0Idx = FluidSystem::phase0Idx; | ||
| 124 | static constexpr auto phase1Idx = FluidSystem::phase1Idx; | ||
| 125 | |||
| 126 | static_assert(numPhases > 1, | ||
| 127 | "chemical non-equlibrium only makes sense for multiple phases"); | ||
| 128 | static_assert(numPhases == numComponents, | ||
| 129 | "currently chemical non-equilibrium is only available when numPhases equals numComponents"); | ||
| 130 | static_assert(ModelTraits::useMoles(), | ||
| 131 | "chemical nonequilibrium can only be calculated based on mole fractions not mass fractions"); | ||
| 132 | |||
| 133 | public: | ||
| 134 |
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59520 | using ParentType::ParentType; |
| 135 | /*! | ||
| 136 | * \brief Calculates the storage for all mass balance equations. | ||
| 137 | * | ||
| 138 | * \param problem The object specifying the problem which ought to be simulated | ||
| 139 | * \param scv The sub-control volume | ||
| 140 | * \param volVars The volume variables | ||
| 141 | */ | ||
| 142 | 5981760 | NumEqVector computeStorage(const Problem& problem, | |
| 143 | const SubControlVolume& scv, | ||
| 144 | const VolumeVariables& volVars) const | ||
| 145 | { | ||
| 146 | 5981760 | NumEqVector storage(0.0); | |
| 147 | |||
| 148 | // compute storage term of all components within all phases | ||
| 149 |
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17945280 | for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx) |
| 150 | { | ||
| 151 |
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35890560 | for (int compIdx = 0; compIdx < numComponents; ++compIdx) |
| 152 | { | ||
| 153 | 23927040 | auto eqIdx = conti0EqIdx + phaseIdx*numComponents + compIdx; | |
| 154 | 23927040 | storage[eqIdx] += volVars.porosity() | |
| 155 | 47854080 | * volVars.saturation(phaseIdx) | |
| 156 | 23927040 | * volVars.molarDensity(phaseIdx) | |
| 157 | 47854080 | * volVars.moleFraction(phaseIdx, compIdx); | |
| 158 | } | ||
| 159 | //! The energy storage in the fluid phase with index phaseIdx | ||
| 160 | 23927040 | EnergyLocalResidual::fluidPhaseStorage(storage, problem, scv, volVars, phaseIdx); | |
| 161 | } | ||
| 162 | //! The energy storage in the solid matrix | ||
| 163 | 7239360 | EnergyLocalResidual::solidPhaseStorage(storage, scv, volVars); | |
| 164 | 5981760 | return storage; | |
| 165 | } | ||
| 166 | |||
| 167 | /*! | ||
| 168 | * \brief Calculates the flux for all mass balance equations. | ||
| 169 | * | ||
| 170 | * \param problem The object specifying the problem which ought to be simulated | ||
| 171 | * \param element An element which contains part of the control volume | ||
| 172 | * \param fvGeometry The finite-volume geometry | ||
| 173 | * \param elemVolVars The volume variables of the current element | ||
| 174 | * \param scvf The sub control volume face to compute the flux on | ||
| 175 | * \param elemFluxVarsCache The cache related to flux computation | ||
| 176 | */ | ||
| 177 | 3254040 | NumEqVector computeFlux(const Problem& problem, | |
| 178 | const Element& element, | ||
| 179 | const FVElementGeometry& fvGeometry, | ||
| 180 | const ElementVolumeVariables& elemVolVars, | ||
| 181 | const SubControlVolumeFace& scvf, | ||
| 182 | const ElementFluxVariablesCache& elemFluxVarsCache) const | ||
| 183 | { | ||
| 184 | 3254040 | FluxVariables fluxVars; | |
| 185 | 3254040 | fluxVars.init(problem, element, fvGeometry, elemVolVars, scvf, elemFluxVarsCache); | |
| 186 | 3254040 | NumEqVector flux(0.0); | |
| 187 | |||
| 188 | // advective fluxes | ||
| 189 |
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9762120 | for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx) |
| 190 | { | ||
| 191 | 6508080 | const auto diffusiveFluxes = fluxVars.molecularDiffusionFlux(phaseIdx); | |
| 192 |
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19524240 | for (int compIdx = 0; compIdx < numComponents; ++compIdx) |
| 193 | { | ||
| 194 | // get equation index | ||
| 195 | 13016160 | const auto eqIdx = conti0EqIdx + phaseIdx*numComponents + compIdx; | |
| 196 | |||
| 197 | // the physical quantities for which we perform upwinding | ||
| 198 | 72216480 | const auto upwindTerm = [phaseIdx, compIdx] (const auto& volVars) | |
| 199 | 104129280 | { return volVars.molarDensity(phaseIdx)*volVars.moleFraction(phaseIdx, compIdx)*volVars.mobility(phaseIdx); }; | |
| 200 | |||
| 201 |
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13016160 | flux[eqIdx] += fluxVars.advectiveFlux(phaseIdx, upwindTerm); |
| 202 | |||
| 203 | // do not add diffusive flux of main component, as that is not done in master as well | ||
| 204 |
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13016160 | if (compIdx == phaseIdx) |
| 205 | 6508080 | continue; | |
| 206 | //check for the reference system and adapt units of the diffusive flux accordingly. | ||
| 207 | if (FluxVariables::MolecularDiffusionType::referenceSystemFormulation() == ReferenceSystemFormulation::massAveraged) | ||
| 208 | 22464480 | flux[eqIdx] += diffusiveFluxes[compIdx]/FluidSystem::molarMass(compIdx); | |
| 209 | else | ||
| 210 | flux[eqIdx] += diffusiveFluxes[compIdx]; | ||
| 211 | } | ||
| 212 | //! Add advective phase energy fluxes. For isothermal model the contribution is zero. | ||
| 213 | 6508080 | EnergyLocalResidual::heatConvectionFlux(flux, fluxVars, phaseIdx); | |
| 214 | } | ||
| 215 | |||
| 216 | //! Add diffusive energy fluxes. For isothermal model the contribution is zero. | ||
| 217 | 3254040 | EnergyLocalResidual::heatConductionFlux(flux, fluxVars); | |
| 218 | |||
| 219 | 3254040 | return flux; | |
| 220 | } | ||
| 221 | |||
| 222 | /*! | ||
| 223 | * \brief Calculates the source term of the equation. | ||
| 224 | * | ||
| 225 | * \param problem The source term | ||
| 226 | * \param element An element which contains part of the control volume | ||
| 227 | * \param fvGeometry The finite-volume geometry | ||
| 228 | * \param elemVolVars The volume variables of the current element | ||
| 229 | * \param scv The sub-control volume over which we integrate the source term | ||
| 230 | */ | ||
| 231 | 2990880 | NumEqVector computeSource(const Problem& problem, | |
| 232 | const Element& element, | ||
| 233 | const FVElementGeometry& fvGeometry, | ||
| 234 | const ElementVolumeVariables& elemVolVars, | ||
| 235 | const SubControlVolume &scv) const | ||
| 236 | { | ||
| 237 | 2990880 | NumEqVector source(0.0); | |
| 238 | // In the case of a kinetic consideration, mass transfer | ||
| 239 | // between phases is realized via source terms there is a | ||
| 240 | // balance equation for each component in each phase | ||
| 241 | 2990880 | const auto& volVars = elemVolVars[scv]; | |
| 242 | 2990880 | std::array<std::array<Scalar, numComponents>, numPhases> componentIntoPhaseMassTransfer = {{{0.0},{0.0}}}; | |
| 243 | |||
| 244 | //get characteristic length | ||
| 245 | 2990880 | const Scalar characteristicLength = volVars.characteristicLength() ; | |
| 246 | 2990880 | const Scalar factorMassTransfer = volVars.factorMassTransfer() ; | |
| 247 | |||
| 248 | 2990880 | const Scalar awn = volVars.interfacialArea(phase0Idx, phase1Idx); | |
| 249 | |||
| 250 |
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8972640 | for(int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx) |
| 251 | { | ||
| 252 | 5981760 | const Scalar sherwoodNumber = volVars.sherwoodNumber(phaseIdx); | |
| 253 | |||
| 254 |
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17945280 | for (int compIdx = 0; compIdx < numComponents; ++compIdx) |
| 255 | { | ||
| 256 | if (compIdx <= numPhases) | ||
| 257 | { | ||
| 258 | //we only have to do the source calculation for one component going into the other phase as for each component: n_wn -> n_n = - n_n -> n_wn | ||
| 259 |
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11963520 | if (phaseIdx == compIdx) |
| 260 | continue; | ||
| 261 | |||
| 262 | 5981760 | const Scalar xNonEquil = volVars.moleFraction(phaseIdx, compIdx); | |
| 263 | |||
| 264 | //additionally get equilibrium values from volume variables | ||
| 265 | 5981760 | const Scalar xEquil = volVars.xEquil(phaseIdx, compIdx); | |
| 266 | //get the diffusion coefficient | ||
| 267 | 5981760 | const Scalar diffCoeff = volVars.diffusionCoefficient(phaseIdx, FluidSystem::getMainComponent(phaseIdx), compIdx); | |
| 268 | |||
| 269 | //now compute the flux | ||
| 270 | 5981760 | const Scalar compFluxIntoOtherPhase = factorMassTransfer * (xEquil-xNonEquil)/characteristicLength * awn * volVars.molarDensity(phaseIdx) * diffCoeff * sherwoodNumber; | |
| 271 | |||
| 272 | 11963520 | componentIntoPhaseMassTransfer[phaseIdx][compIdx] += compFluxIntoOtherPhase; | |
| 273 | 17945280 | componentIntoPhaseMassTransfer[compIdx][compIdx] -= compFluxIntoOtherPhase; | |
| 274 | } | ||
| 275 | } | ||
| 276 | } | ||
| 277 | |||
| 278 | // Actually add the mass transfer to the sources which might | ||
| 279 | // exist externally | ||
| 280 |
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8972640 | for (int phaseIdx = 0; phaseIdx < numPhases; ++phaseIdx) |
| 281 | { | ||
| 282 |
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17945280 | for (int compIdx = 0; compIdx < numComponents; ++compIdx) |
| 283 | { | ||
| 284 | 11963520 | const unsigned int eqIdx = conti0EqIdx + compIdx + phaseIdx*numComponents; | |
| 285 |
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35890560 | source[eqIdx] += componentIntoPhaseMassTransfer[phaseIdx][compIdx]; |
| 286 | |||
| 287 | using std::isfinite; | ||
| 288 |
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35890560 | if (!isfinite(source[eqIdx])) |
| 289 | ✗ | DUNE_THROW(NumericalProblem, "Calculated non-finite source"); | |
| 290 | } | ||
| 291 | } | ||
| 292 | |||
| 293 | if constexpr (ModelTraits::enableThermalNonEquilibrium()) | ||
| 294 | { | ||
| 295 | // Call the (kinetic) Energy module, for the source term. | ||
| 296 | // it has to be called from here, because the mass transferred has to be known. | ||
| 297 | 2362080 | EnergyLocalResidual::computeSourceEnergy(source, | |
| 298 | element, | ||
| 299 | fvGeometry, | ||
| 300 | elemVolVars, | ||
| 301 | scv); | ||
| 302 | } | ||
| 303 | |||
| 304 | // add contributions from volume flux sources | ||
| 305 | 2990880 | source += problem.source(element, fvGeometry, elemVolVars, scv); | |
| 306 | |||
| 307 | // add contribution from possible point sources | ||
| 308 | 2990880 | source += problem.scvPointSources(element, fvGeometry, elemVolVars, scv); | |
| 309 | |||
| 310 | 2990880 | return source; | |
| 311 | } | ||
| 312 | }; | ||
| 313 | |||
| 314 | } // end namespace Dumux | ||
| 315 | |||
| 316 | #endif | ||
| 317 |