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rrsettgastrrsettgast
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some more intermediate additions for liquid battery chemistry
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-6
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7 files changed

+218
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‎src/common/constants.hpp‎

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#pragma once
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namespace hpcReact
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{
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namespace constants
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{
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constexpr double R = 8.31446261815324; // J/(mol K)
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constexpr double F = 96485.3321233100184; // C/mol
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} // namespace constants
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} // namespace hpcReact

‎src/reactions/geochemistry/KineticReactions.hpp‎

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@@ -33,9 +33,6 @@ class KineticReactions : public ReactionsBase< REAL_TYPE,
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using typename Base::IntType;
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using typename Base::IndexType;
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static constexpr RealType RConst = 0; //constants::gasConstant;
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template< typename PARAMS_DATA >
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static HPCREACT_HOST_DEVICE inline void
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computeReactionRates( RealType const & temperature,

‎src/reactions/geochemistry/Parameters.hpp‎

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namespace hpcReact
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{
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namespace geochemistry
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{
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template< typename REAL_TYPE,
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typename INT_TYPE,
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}
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};
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}
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} // namespace geochemistry
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} // namespace hpcReact

‎src/reactions/liquidElectrolyteBatteryChemistry/KineticReactions.hpp‎

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#pragma once
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#include "ReactionsBase.hpp"
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#include "common/macros.hpp"
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namespace hpcReact
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{
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namespace liquidElectrolyteBatteryChemistry
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{
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template< typename REAL_TYPE,
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typename REAL_DATA_ARRAY_1D_VIEW_TYPE,
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typename REAL_CONST_DATA_ARRAY_1D_VIEW_TYPE,
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typename INT_TYPE,
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typename INDEX_TYPE >
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class KineticReactions : public ReactionsBase< REAL_TYPE,
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REAL_DATA_ARRAY_1D_VIEW_TYPE,
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REAL_CONST_DATA_ARRAY_1D_VIEW_TYPE,
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INT_TYPE,
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INDEX_TYPE >
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{
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public:
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using Base = ReactionsBase< REAL_TYPE,
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REAL_DATA_ARRAY_1D_VIEW_TYPE,
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REAL_CONST_DATA_ARRAY_1D_VIEW_TYPE,
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INT_TYPE,
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INDEX_TYPE >;
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using typename Base::RealType;
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using typename Base::RealDataArrayView1d;
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using typename Base::RealConstDataArrayView1d;
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using typename Base::IntType;
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using typename Base::IndexType;
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template< typename PARAMS_DATA >
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static HPCREACT_HOST_DEVICE inline void
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computeReactionRates( RealType const & temperature,
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PARAMS_DATA const & params,
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RealConstDataArrayView1d & primarySpeciesConcentration,
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RealConstDataArrayView1d & secondarySpeciesConcentration,
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RealDataArrayView1d & reactionRates );
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};
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} // namespace geochemistry
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} // namespace hpcReact
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#include "common/macrosCleanup.hpp"

‎src/reactions/liquidElectrolyteBatteryChemistry/KineticReactions_impl.hpp‎

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#include "KineticReactions.hpp"
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#include "common/macros.hpp"
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namespace hpcReact
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{
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namespace liquidElectrolyteBatteryChemistry
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{
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// function to the reaction rate. Includes impact of temperature, concentration, surface area, volume fraction and porosity
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template< typename REAL_TYPE,
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typename REAL_DATA_ARRAY_1D_VIEW_TYPE,
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typename REAL_CONST_DATA_ARRAY_1D_VIEW_TYPE,
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typename INT_TYPE,
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typename INDEX_TYPE >
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template< typename PARAMS_DATA >
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HPCREACT_HOST_DEVICE inline void
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KineticReactions< REAL_TYPE,
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REAL_DATA_ARRAY_1D_VIEW_TYPE,
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REAL_CONST_DATA_ARRAY_1D_VIEW_TYPE,
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INT_TYPE,
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INDEX_TYPE
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>::computeReactionRates( RealType const & temperature,
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PARAMS_DATA const & params,
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RealConstDataArrayView1d & primarySpeciesConcentration,
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RealConstDataArrayView1d & secondarySpeciesConcentration,
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RealDataArrayView1d & reactionRates )
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{
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for( int iRxn = 0; iRxn < PARAMS_DATA::numKineticReactions; iRxn++ )
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{
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RealType const forwardRateConstant = params.m_reactionRateConstant[iRxn] * exp( -params.m_activationEnergy[iRxn] / ( constants::R * temperature ) );
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RealType const reverseRateConstant = params.equilibriumConstant[iRxn] / forwardRateConstant;
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for( int iPri = 0; iPri < PARAMS_DATA::numPrimarySpecies; ++iPri )
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{
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RealType const stoichiometricCoefficient = params.m_stoichiometricMatrix[iRxn][iPri];
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RealType const primarySpeciesConcentration = primarySpeciesConcentration[iPri];
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RealType const secondarySpeciesConcentration = secondarySpeciesConcentration[iPri];
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if( stoichiometricCoefficient < 0.0 )
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{
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reactionRates[iPri] = reactionRates[iRxn] + stoichiometricCoefficient * forwardRateConstant * primarySpeciesConcentration;
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}
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else if( stoichiometricCoefficient > 0.0 )
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{
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reactionRates[iPri] = reactionRates[iRxn] - stoichiometricCoefficient * reverseRateConstant * primarySpeciesConcentration;
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}
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}
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}
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}
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} // namespace geochemistry
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} // namespace hpcReact
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#include "common/macrosCleanup.hpp"

‎src/reactions/liquidElectrolyteBatteryChemistry/Parameters.hpp‎

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#pragma once
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#include "common/constants.hpp"
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namespace hpcReact
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{
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namespace solidStateBattery
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{
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template< typename REAL_TYPE,
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typename INT_TYPE,
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int NUM_PRIMARY_SPECIES,
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int NUM_SECONDARY_SPECIES,
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int NUM_KINETIC_REACTIONS >
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struct KineticParameters
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{
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using RealType = REAL_TYPE;
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using IntType = INT_TYPE;
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static constexpr IntType numPrimarySpecies = NUM_PRIMARY_SPECIES;
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static constexpr IntType numSecondarySpecies = NUM_SECONDARY_SPECIES;
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static constexpr IntType numKineticReactions = NUM_KINETIC_REACTIONS;
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RealType m_activationEnergy[numKineticReactions];
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RealType m_equilibriumConstant[numKineticReactions];
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CArrayWrapper< RealType, numKineticReactions, numPrimarySpecies> m_stoichiometricMatrix[numKineticReactions][numPrimarySpecies];
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RealType m_reactionRateConstant[numKineticReactions];
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};
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} // namespace solidStateBattery
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} // namespace hpcReact

‎src/reactions/liquidElectrolyteBatteryChemistry/ParametersPredefined.hpp‎

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#pragma once
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#include "Parameters.hpp"
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namespace hpcReact
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{
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namespace geochemistry
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{
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constexpr
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Parameters< double, int, 7, 11, 2 > chemicalReactionsParams =
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{
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// m_ionSizePrimary
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{ 9.00, 4.00, 6.00, 4.00, 3.00, 8.00, 4.00 },
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// m_ionSizeSec
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{ 3.50, 3.00, 4.50, 3.00, 4.00, 3.00, 3.00, 4.00, 3.00, 3.00, 4.00 },
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// m_chargePrimary
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{ 1, -1, 2, -2, -1, 2, 1 },
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// m_chargeSec
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{ -1, 0, -2, 0, 1, 0, 0, 1, 0, 0, -1 },
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// m_DebyeHuckelA
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0.5465,
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// m_DebyeHuckelB
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0.3346,
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// m_WATEQBDot
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0.0438,
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// m_eqStoichMatrix
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// First index: 0 = OH-, 1 = CO2, 2 = CO3-2, 3 = H2CO3, 4 = CaHCO3+, 5 = CaCO3, 6 = CaSO4, 7 = CaCl+, 8 = CaCl2, 9 = MgSO4, 10 = NaSO4-
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// Second index: 0 = H+, 1 = HCO3-, 2 = Ca+2, 3 = SO4-2, 4 = Cl-, 5 = Mg+2, 6 = Na+1
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{ { { -1, 0, 0, 0, 0, 0, 0 },
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{ 1, 1, 0, 0, 0, 0, 0 },
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{ -1, 1, 0, 0, 0, 0, 0 },
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{ 1, 1, 0, 0, 0, 0, 0 },
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{ 0, 1, 1, 0, 0, 0, 0 },
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{ -1, 1, 1, 0, 0, 0, 0 },
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{ 0, 0, 1, 1, 0, 0, 0 },
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{ 0, 0, 1, 1, 0, 0, 0 },
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{ 0, 0, 1, 0, 2, 0, 0 },
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{ 0, 0, 0, 1, 0, 1, 0 },
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{ 0, 0, 0, 1, 0, 0, 1 } }
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},
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// m_eqLog10EqConst
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{ 13.99, -6.36, 10.33, -3.77, -1.09, 7.07, -2.16, 0.67, 0.60, -2.43, -0.82 },
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// m_kineticStoichMatrix
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// First index: 0 = Ca(OH)2 dissolution, 1 = CaCO3 dissolution
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// Second index: 0 = H+, 1 = HCO3-, 2 = Ca+2, 3 = SO4-2, 4 = Cl-, 5 = Mg+2, 6 = Na+1
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{ { { -2, 0, 1, 0, 0, 0, 0 },
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{ -1, 1, 1, 0, 0, 0, 0 } }
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},
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// m_kineticLog10EqConst
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{ 20.19, 1.32 },
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// m_reactionRateConstant
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{ 9.95e-1, 9.95e-3 },
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// m_specificSurfaceArea
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1.0
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};
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} // namespace geochemistry
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} // namespace hpcReact

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