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Compositional multiphase fluid properties (#2542)
Creates a utility for the calculation of compositional multiphase properties - Molar density - Mass density - Adds unit tests to compare against values generated by PVTPackage
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...ponents/constitutive/fluid/multifluid/compositional/functions/CompositionalProperties.cpp
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| /* | ||
| * ------------------------------------------------------------------------------------------------------------ | ||
| * SPDX-License-Identifier: LGPL-2.1-only | ||
| * | ||
| * Copyright (c) 2018-2020 Lawrence Livermore National Security LLC | ||
| * Copyright (c) 2018-2020 The Board of Trustees of the Leland Stanford Junior University | ||
| * Copyright (c) 2018-2020 TotalEnergies | ||
| * Copyright (c) 2019- GEOSX Contributors | ||
| * All rights reserved | ||
| * | ||
| * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. | ||
| * ------------------------------------------------------------------------------------------------------------ | ||
| */ | ||
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| /** | ||
| * @file CompositionalProperties.hpp | ||
| */ | ||
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| #include "CompositionalProperties.hpp" | ||
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| namespace geos | ||
| { | ||
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| namespace constitutive | ||
| { | ||
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| /* | ||
| * Calculate the molar volume and apply the Peneloux shift parameters. The parameters should be in | ||
| * dimensional form. | ||
| * Peneloux, A et al. 1982. Fluid phase equilibria, 8(1):7–23. | ||
| * https://doi.org/10.1016/0378-3812(82)80002-2 | ||
| */ | ||
| GEOS_HOST_DEVICE | ||
| void CompositionalProperties::computeMolarDensity( integer const numComps, | ||
| real64 const pressure, | ||
| real64 const temperature, | ||
| arraySlice1d< real64 const > const & composition, | ||
| arraySlice1d< real64 const > const & volumeShift, | ||
| real64 const compressibilityFactor, | ||
| real64 & molarDensity ) | ||
| { | ||
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| real64 vEos = gasConstant * temperature * compressibilityFactor / pressure; | ||
| real64 vCorrected = vEos; | ||
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| for( integer ic = 0; ic < numComps; ++ic ) | ||
| { | ||
| vCorrected += composition[ic] * volumeShift[ic]; | ||
| } | ||
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| if( epsilon < vCorrected ) | ||
| { | ||
| molarDensity = 1.0 / vCorrected; | ||
| } | ||
| else | ||
| { | ||
| molarDensity = 0.0; | ||
| } | ||
| } | ||
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| GEOS_HOST_DEVICE | ||
| void CompositionalProperties::computeMolarDensity( integer const numComps, | ||
| real64 const pressure, | ||
| real64 const temperature, | ||
| arraySlice1d< real64 const > const & GEOS_UNUSED_PARAM ( composition ), | ||
| arraySlice1d< real64 const > const & volumeShift, | ||
| real64 const compressibilityFactor, | ||
| real64 const dCompressibilityFactor_dp, | ||
| real64 const dCompressibilityFactor_dt, | ||
| arraySlice1d< real64 const > const & dCompressibilityFactor_dz, | ||
| real64 const molarDensity, | ||
| real64 & dMolarDensity_dp, | ||
| real64 & dMolarDensity_dt, | ||
| arraySlice1d< real64 > const & dMolarDensity_dz ) | ||
| { | ||
| if( molarDensity < epsilon ) | ||
| { | ||
| dMolarDensity_dp = 0.0; | ||
| dMolarDensity_dt = 0.0; | ||
| for( integer ic = 0; ic < numComps; ++ic ) | ||
| { | ||
| dMolarDensity_dz[ic] = 0.0; | ||
| } | ||
| return; | ||
| } | ||
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| real64 dvCorrected_dx = 0.0; | ||
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| // Pressure derivative | ||
| dvCorrected_dx = gasConstant * temperature * (dCompressibilityFactor_dp - compressibilityFactor / pressure) / pressure; | ||
| dMolarDensity_dp = -molarDensity * molarDensity * dvCorrected_dx; | ||
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| // Temperature derivative | ||
| dvCorrected_dx = gasConstant * (temperature * dCompressibilityFactor_dt + compressibilityFactor) / pressure; | ||
| dMolarDensity_dt = -molarDensity * molarDensity * dvCorrected_dx; | ||
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| // Composition derivative | ||
| for( integer ic = 0; ic < numComps; ++ic ) | ||
| { | ||
| dvCorrected_dx = gasConstant * temperature * dCompressibilityFactor_dz[ic] / pressure + volumeShift[ic]; | ||
| dMolarDensity_dz[ic] = -molarDensity * molarDensity * dvCorrected_dx; | ||
| } | ||
| } | ||
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| GEOS_HOST_DEVICE | ||
| void CompositionalProperties::computeMassDensity( integer const numComps, | ||
| arraySlice1d< real64 const > const & composition, | ||
| arraySlice1d< real64 const > const & molecularWeight, | ||
| real64 const molarDensity, | ||
| real64 & massDensity ) | ||
| { | ||
| massDensity = 0.0; | ||
| for( integer ic = 0; ic < numComps; ++ic ) | ||
| { | ||
| massDensity += molecularWeight[ic] * composition[ic] * molarDensity; | ||
| } | ||
| } | ||
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| GEOS_HOST_DEVICE | ||
| void CompositionalProperties::computeMassDensity( integer const numComps, | ||
| arraySlice1d< real64 const > const & molecularWeight, | ||
| real64 const molarDensity, | ||
| real64 const dMolarDensity_dp, | ||
| real64 const dMolarDensity_dt, | ||
| arraySlice1d< real64 const > const dMolarDensity_dz, | ||
| real64 const massDensity, | ||
| real64 & dMassDensity_dp, | ||
| real64 & dMassDensity_dt, | ||
| arraySlice1d< real64 > const & dMassDensity_dz ) | ||
| { | ||
| // Pressure derivative | ||
| dMassDensity_dp = massDensity * dMolarDensity_dp / molarDensity; | ||
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| // Temperature derivative | ||
| dMassDensity_dt = massDensity * dMolarDensity_dt / molarDensity; | ||
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| // Composition derivative | ||
| for( integer ic = 0; ic < numComps; ++ic ) | ||
| { | ||
| dMassDensity_dz[ic] = massDensity * dMolarDensity_dz[ic] / molarDensity + molecularWeight[ic] * molarDensity; | ||
| } | ||
| } | ||
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| } // namespace constitutive | ||
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| } // namespace geos |
134 changes: 134 additions & 0 deletions
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...ponents/constitutive/fluid/multifluid/compositional/functions/CompositionalProperties.hpp
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,134 @@ | ||
| /* | ||
| * ------------------------------------------------------------------------------------------------------------ | ||
| * SPDX-License-Identifier: LGPL-2.1-only | ||
| * | ||
| * Copyright (c) 2018-2020 Lawrence Livermore National Security LLC | ||
| * Copyright (c) 2018-2020 The Board of Trustees of the Leland Stanford Junior University | ||
| * Copyright (c) 2018-2020 TotalEnergies | ||
| * Copyright (c) 2019- GEOSX Contributors | ||
| * All rights reserved | ||
| * | ||
| * See top level LICENSE, COPYRIGHT, CONTRIBUTORS, NOTICE, and ACKNOWLEDGEMENTS files for details. | ||
| * ------------------------------------------------------------------------------------------------------------ | ||
| */ | ||
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| /** | ||
| * @file CompositionalProperties.hpp | ||
| */ | ||
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| #ifndef GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_COMPOSITIONAL_FUNCTIONS_COMPOSITIONALPROPERTIES_HPP_ | ||
| #define GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_COMPOSITIONAL_FUNCTIONS_COMPOSITIONALPROPERTIES_HPP_ | ||
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| #include "common/DataTypes.hpp" | ||
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| namespace geos | ||
| { | ||
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| namespace constitutive | ||
| { | ||
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| struct CompositionalProperties | ||
| { | ||
| public: | ||
| /// Epsilon used in the calculations | ||
| static constexpr real64 epsilon = LvArray::NumericLimits< real64 >::epsilon; | ||
| /// Universal gas constant | ||
| static constexpr real64 gasConstant = 8.31446261815324; | ||
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| /** | ||
| * @brief Compute the molar density of a mixture from the composition and the compressibility factor | ||
| * @param[in] numComps number of components | ||
| * @param[in] pressure pressure | ||
| * @param[in] temperature temperature | ||
| * @param[in] composition composition of the mixture | ||
| * @param[in] volumeShift dimensional volume shift parameters | ||
| * @param[in] compressibilityFactor compressibility factor (z-factor) | ||
| * @param[out] molarDensity the calculated molar density | ||
| * @note The volume shifts can result in a negative molar density which will be truncated to zero | ||
| */ | ||
| GEOS_HOST_DEVICE | ||
| static void computeMolarDensity( integer const numComps, | ||
| real64 const pressure, | ||
| real64 const temperature, | ||
| arraySlice1d< real64 const > const & composition, | ||
| arraySlice1d< real64 const > const & volumeShift, | ||
| real64 const compressibilityFactor, | ||
| real64 & molarDensity ); | ||
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| /** | ||
| * @brief Compute the molar density derivatives | ||
| * @param[in] numComps number of components | ||
| * @param[in] pressure pressure | ||
| * @param[in] temperature temperature | ||
| * @param[in] composition composition of the mixture | ||
| * @param[in] volumeShift dimensional volume shift parameters | ||
| * @param[in] compressibilityFactor compressibility factor (z-factor) | ||
| * @param[in] dCompressibilityFactor_dp derivative of the compressibility factor (z-factor) wrt pressure | ||
| * @param[in] dCompressibilityFactor_dp derivative of the compressibility factor (z-factor) wrt temperature | ||
| * @param[in] dCompressibilityFactor_dz derivative of the compressibility factor (z-factor) wrt composition | ||
| * @param[in] molarDensity the calculated molar density | ||
| * @param[out] dMolarDensity_dp derivative of the molar density wrt pressure | ||
| * @param[out] dMolarDensity_dt derivative of the molar density wrt temperature | ||
| * @param[out] dMolarDensity_dz derivative of the molar density wrt composition | ||
| */ | ||
| GEOS_HOST_DEVICE | ||
| static void computeMolarDensity( integer const numComps, | ||
| real64 const pressure, | ||
| real64 const temperature, | ||
| arraySlice1d< real64 const > const & composition, | ||
| arraySlice1d< real64 const > const & volumeShift, | ||
| real64 const compressibilityFactor, | ||
| real64 const dCompressibilityFactor_dp, | ||
| real64 const dCompressibilityFactor_dt, | ||
| arraySlice1d< real64 const > const & dCompressibilityFactor_dz, | ||
| real64 const molarDensity, | ||
| real64 & dMolarDensity_dp, | ||
| real64 & dMolarDensity_dt, | ||
| arraySlice1d< real64 > const & dMolarDensity_dz ); | ||
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| /** | ||
| * @brief Compute the mass density of a mixture from the composition and the molar density | ||
| * @param[in] numComps number of components | ||
| * @param[in] composition composition of the mixture | ||
| * @param[in] molecularWeight the component molecular weights | ||
| * @param[in] molarDensity the mixture molar density | ||
| * @param[out] massDensity the calculated mass density | ||
| */ | ||
| GEOS_HOST_DEVICE | ||
| static void computeMassDensity( integer const numComps, | ||
| arraySlice1d< real64 const > const & composition, | ||
| arraySlice1d< real64 const > const & molecularWeight, | ||
| real64 const molarDensity, | ||
| real64 & massDensity ); | ||
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| /** | ||
| * @brief Compute the mass density derivatives | ||
| * @param[in] numComps number of components | ||
| * @param[in] molecularWeight the component molecular weights | ||
| * @param[in] molarDensity the mixture molar density | ||
| * @param[in] dMolarDensity_dp derivative of the molar density wrt pressure | ||
| * @param[in] dMolarDensity_dt derivative of the molar density wrt temperature | ||
| * @param[in] dMolarDensity_dz derivative of the molar density wrt composition | ||
| * @param[in] massDensity mass density | ||
| * @param[out] dMassDensity_dp derivative of the mass density wrt pressure | ||
| * @param[out] dMassDensity_dt derivative of the mass density wrt temperature | ||
| * @param[out] dMassDensity_dz derivative of the mass density wrt composition | ||
| */ | ||
| GEOS_HOST_DEVICE | ||
| static void computeMassDensity( integer const numComps, | ||
| arraySlice1d< real64 const > const & molecularWeight, | ||
| real64 const molarDensity, | ||
| real64 const dMolarDensity_dp, | ||
| real64 const dMolarDensity_dt, | ||
| arraySlice1d< real64 const > const dMolarDensity_dz, | ||
| real64 const massDensity, | ||
| real64 & dMassDensity_dp, | ||
| real64 & dMassDensity_dt, | ||
| arraySlice1d< real64 > const & dMassDensity_dz ); | ||
| }; | ||
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| } // namespace constitutive | ||
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| } // namespace geos | ||
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| #endif //GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_COMPOSITIONAL_FUNCTIONS_COMPOSITIONALPROPERTIES_HPP_ |
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