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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 OnePNCMinTests | ||
| 10 | * \brief Class for the evaluation of the reaction rate of Calciumoxide to Halciumhydroxide | ||
| 11 | * | ||
| 12 | * It contains simple and advanced reaction kinetics according to Nagel et al. (2014) \cite nagel2014. | ||
| 13 | */ | ||
| 14 | |||
| 15 | #ifndef DUMUX_THERMOCHEM_REACTION_HH | ||
| 16 | #define DUMUX_THERMOCHEM_REACTION_HH | ||
| 17 | |||
| 18 | namespace Dumux { | ||
| 19 | |||
| 20 | /*! | ||
| 21 | * \ingroup OnePNCMinTests | ||
| 22 | * \brief Class for the evaluation of the reaction rate of Calciumoxide to Halciumhydroxide | ||
| 23 | * | ||
| 24 | * It contains simple and advanced reaction kinetics according to Nagel et al. (2014) \cite nagel2014. | ||
| 25 | */ | ||
| 26 | class ThermoChemReaction { | ||
| 27 | |||
| 28 | public: | ||
| 29 | /*! | ||
| 30 | * \brief Evaluates the reaction kinetics (see Nagel et al. 2014 \cite nagel2014). | ||
| 31 | */ | ||
| 32 | template<class VolumeVariables> | ||
| 33 | typename VolumeVariables::PrimaryVariables::value_type | ||
| 34 | 68416 | thermoChemReaction(const VolumeVariables &volVars) const | |
| 35 | { | ||
| 36 | using FluidSystem = typename VolumeVariables::FluidSystem; | ||
| 37 | using SolidSystem = typename VolumeVariables::SolidSystem; | ||
| 38 | |||
| 39 | static constexpr auto H2OIdx = FluidSystem::compIdx(FluidSystem::MultiPhaseFluidSystem::H2OIdx); | ||
| 40 | static constexpr int cPhaseIdx = SolidSystem::comp0Idx; | ||
| 41 | static constexpr int hPhaseIdx = SolidSystem::comp1Idx; | ||
| 42 | |||
| 43 | using Scalar = typename VolumeVariables::PrimaryVariables::value_type; | ||
| 44 | |||
| 45 | // calculate the equilibrium temperature Teq | ||
| 46 |
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68416 | Scalar T= volVars.temperature(); |
| 47 | 68416 | Scalar Teq = 0; | |
| 48 | |||
| 49 | 68416 | Scalar moleFractionVapor = 1e-3; | |
| 50 | |||
| 51 |
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136832 | if(volVars.moleFraction(0, H2OIdx) > 1e-3) |
| 52 | 136832 | moleFractionVapor = volVars.moleFraction(0, H2OIdx); | |
| 53 | |||
| 54 |
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136832 | if(volVars.moleFraction(0, H2OIdx) >= 1.0) moleFractionVapor = 1; |
| 55 | |||
| 56 | 68416 | Scalar pV = volVars.pressure(0) *moleFractionVapor; | |
| 57 | 68416 | Scalar vaporPressure = pV*1.0e-5; | |
| 58 | 68416 | Scalar pFactor = log(vaporPressure); | |
| 59 | |||
| 60 | 68416 | Teq = -12845; | |
| 61 | 68416 | Teq /= (pFactor - 16.508); //the equilibrium temperature | |
| 62 | |||
| 63 | 136832 | Scalar realSolidDensityAverage = (volVars.solidVolumeFraction(hPhaseIdx)*volVars.solidComponentDensity(hPhaseIdx) | |
| 64 | 136832 | + volVars.solidVolumeFraction(cPhaseIdx)*volVars.solidComponentDensity(cPhaseIdx)) | |
| 65 | / (volVars.solidVolumeFraction(hPhaseIdx) | ||
| 66 | 136832 | + volVars.solidVolumeFraction(cPhaseIdx)); | |
| 67 | |||
| 68 |
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68416 | if(realSolidDensityAverage <= volVars.solidComponentDensity(cPhaseIdx)) |
| 69 | { | ||
| 70 | 16 | realSolidDensityAverage = volVars.solidComponentDensity(cPhaseIdx); | |
| 71 | } | ||
| 72 | |||
| 73 |
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68416 | if(realSolidDensityAverage >= volVars.solidComponentDensity(hPhaseIdx)) |
| 74 | { | ||
| 75 | ✗ | realSolidDensityAverage = volVars.solidComponentDensity(hPhaseIdx); | |
| 76 | } | ||
| 77 | |||
| 78 | 68416 | Scalar qMass = 0.0; | |
| 79 | |||
| 80 | // discharge or hydration | ||
| 81 |
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68416 | if (T < Teq){ |
| 82 | 68416 | Scalar dXH_dt1 = 0.0; | |
| 83 | 68416 | Scalar dXH_dt2 = 0.0; | |
| 84 | |||
| 85 | 68416 | Scalar xH = (realSolidDensityAverage-volVars.solidComponentDensity(cPhaseIdx))/(volVars.solidComponentDensity(hPhaseIdx)- volVars.solidComponentDensity(cPhaseIdx)); | |
| 86 | |||
| 87 |
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68416 | if(xH < 1.0e-5) {xH = 1.0e-5; } |
| 88 |
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68416 | if(xH >=1 ) {xH = 1 - 1e-5; } |
| 89 | |||
| 90 | 68416 | Scalar R = 8.314 ; // [J/molK] | |
| 91 | 68416 | Scalar peq = 1e5*exp( (-12845)/T + 16.508); | |
| 92 | |||
| 93 |
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68416 | if(peq >= pV) {peq=899954;} |
| 94 | |||
| 95 | 68416 | Scalar dXH_dt = 0; | |
| 96 | |||
| 97 | // reaction kinetics for T-Teq > 50 K | ||
| 98 |
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68416 | if(Teq -T > 50.25){ |
| 99 | |||
| 100 | 68416 | Scalar A =exp(-8.9486e4/(R*T)); | |
| 101 | 68416 | Scalar B = pow(((pV/peq)-1),0.83); | |
| 102 | 68416 | Scalar D = 1-xH; | |
| 103 | 68416 | Scalar C = pow((-log(D)),0.666); | |
| 104 | |||
| 105 | 68416 | dXH_dt = 1.3945e4*A *B*3*D*C; | |
| 106 | |||
| 107 | } | ||
| 108 | |||
| 109 | // reaction kinetics for T-Teq < 50 K | ||
| 110 |
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68416 | if(Teq -T < 49.75){ |
| 111 | |||
| 112 | ✗ | Scalar E = exp(5.3332e4/T); | |
| 113 | ✗ | Scalar F = pow((pV*1e-5),6); | |
| 114 | ✗ | Scalar G = (1-xH); | |
| 115 | |||
| 116 | ✗ | dXH_dt = 1.004e-34 *E * F * G; | |
| 117 | |||
| 118 | } | ||
| 119 | |||
| 120 | // linearization of the point of discontinuity | ||
| 121 |
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68416 | if(Teq-T <=50.25 && Teq-T >=49.75){ |
| 122 | |||
| 123 | ✗ | Scalar op = ((Teq-T)- 49.75)*2; | |
| 124 | ✗ | Scalar A =exp(-8.9486e4/(R*T)); | |
| 125 | ✗ | Scalar B = pow(((pV/peq)-1),0.83); | |
| 126 | ✗ | Scalar D = 1-xH; | |
| 127 | ✗ | Scalar C = pow((-log(D)),0.666); | |
| 128 | ✗ | dXH_dt1 = 1.3945e4*A *B*3*D*C; | |
| 129 | |||
| 130 | ✗ | Scalar E = exp(5.3332e4/T); | |
| 131 | ✗ | Scalar F = pow((pV*1e-5),6); | |
| 132 | ✗ | Scalar G = (1-xH); | |
| 133 | ✗ | dXH_dt2 = 1.004e-34 *E * F * G; | |
| 134 | |||
| 135 | ✗ | dXH_dt = dXH_dt1*op + dXH_dt2*(1-op); | |
| 136 | } | ||
| 137 | |||
| 138 | // no reaction at equilibrium | ||
| 139 |
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68416 | if(Teq -T <= 0) |
| 140 | ✗ | dXH_dt = 0; | |
| 141 | 68416 | Scalar deltaRhoS = volVars.solidComponentDensity(hPhaseIdx) - volVars.solidComponentDensity(cPhaseIdx); | |
| 142 | 68416 | qMass = dXH_dt*deltaRhoS; | |
| 143 | } | ||
| 144 | |||
| 145 | 68416 | return qMass; | |
| 146 | } | ||
| 147 | |||
| 148 | |||
| 149 | /*! | ||
| 150 | * \brief Evaluates the simple chemical reaction kinetics (see Nagel et al. 2014) | ||
| 151 | */ | ||
| 152 | template<class VolumeVariables> | ||
| 153 | typename VolumeVariables::PrimaryVariables::value_type | ||
| 154 | thermoChemReactionSimple(const VolumeVariables &volVars) const | ||
| 155 | { | ||
| 156 | using FluidSystem = typename VolumeVariables::FluidSystem; | ||
| 157 | using SolidSystem = typename VolumeVariables::SolidSystem; | ||
| 158 | |||
| 159 | static constexpr auto H2OIdx = FluidSystem::compIdx(FluidSystem::MultiPhaseFluidSystem::H2OIdx); | ||
| 160 | static constexpr int cPhaseIdx = SolidSystem::comp0Idx; | ||
| 161 | static constexpr int hPhaseIdx = SolidSystem::comp1Idx; | ||
| 162 | |||
| 163 | using Scalar = typename VolumeVariables::PrimaryVariables::value_type; | ||
| 164 | |||
| 165 | // calculate the equilibrium temperature Teq | ||
| 166 | Scalar T= volVars.temperature(); | ||
| 167 | Scalar Teq = 0; | ||
| 168 | |||
| 169 | Scalar moleFractionVapor = 1e-3; | ||
| 170 | |||
| 171 | if(volVars.moleFraction(0, H2OIdx) > 1e-3) | ||
| 172 | moleFractionVapor = volVars.moleFraction(0, H2OIdx); | ||
| 173 | |||
| 174 | if(volVars.moleFraction(0, H2OIdx) >= 1.0) moleFractionVapor = 1; | ||
| 175 | |||
| 176 | Scalar pV = volVars.pressure(0) *moleFractionVapor; | ||
| 177 | Scalar vaporPressure = pV*1.0e-5; | ||
| 178 | Scalar pFactor = log(vaporPressure); | ||
| 179 | |||
| 180 | Teq = -12845; | ||
| 181 | Teq /= (pFactor - 16.508); //the equilibrium temperature | ||
| 182 | |||
| 183 | |||
| 184 | Scalar realSolidDensityAverage = (volVars.solidVolumeFraction(hPhaseIdx)*volVars.solidComponentDensity(hPhaseIdx) | ||
| 185 | + volVars.solidVolumeFraction(cPhaseIdx)*volVars.solidComponentDensity(cPhaseIdx)) | ||
| 186 | / (volVars.solidVolumeFraction(hPhaseIdx) | ||
| 187 | + volVars.solidVolumeFraction(cPhaseIdx)); | ||
| 188 | |||
| 189 | if(realSolidDensityAverage <= volVars.solidComponentDensity(cPhaseIdx)) | ||
| 190 | { | ||
| 191 | realSolidDensityAverage = volVars.solidComponentDensity(cPhaseIdx); | ||
| 192 | } | ||
| 193 | |||
| 194 | if(realSolidDensityAverage >= volVars.solidComponentDensity(hPhaseIdx)) | ||
| 195 | { | ||
| 196 | realSolidDensityAverage = volVars.solidComponentDensity(hPhaseIdx); | ||
| 197 | } | ||
| 198 | |||
| 199 | Scalar qMass = 0.0; | ||
| 200 | |||
| 201 | // discharge or hydration | ||
| 202 | if (T < Teq){ | ||
| 203 | Scalar massFracH2O_fPhase = volVars.massFraction(0, H2OIdx); | ||
| 204 | Scalar krh = 0.2; | ||
| 205 | |||
| 206 | Scalar rHydration = - massFracH2O_fPhase* (volVars.solidComponentDensity(hPhaseIdx)- realSolidDensityAverage) | ||
| 207 | * krh * (T-Teq)/ Teq; | ||
| 208 | |||
| 209 | qMass = rHydration; | ||
| 210 | } | ||
| 211 | |||
| 212 | // charge or hydration | ||
| 213 | else if(T > Teq){ | ||
| 214 | |||
| 215 | Scalar krd = 0.05; | ||
| 216 | |||
| 217 | Scalar rDehydration = -(volVars.solidComponentDensity(cPhaseIdx)- realSolidDensityAverage) | ||
| 218 | * krd * (Teq-T)/ Teq; | ||
| 219 | |||
| 220 | qMass = rDehydration; | ||
| 221 | } | ||
| 222 | |||
| 223 | if(Teq -T == 0) qMass = 0; | ||
| 224 | |||
| 225 | return qMass; | ||
| 226 | } | ||
| 227 | |||
| 228 | }; | ||
| 229 | |||
| 230 | } // end namespace Dumux | ||
| 231 | |||
| 232 | #endif | ||
| 233 |