Use ComponentProperties in calculation functions (#2799)

* Create another copy of CompositionalMultiphaseFluid

* Create template parameterised Compositional multiphase fluid

* Create phase models

* Replace template parameter pack with individual parameters

* Rename CompositionalMultiphaseFluidPVT to CompositionalMultiphaseFluidPVTPackage

* Lump component molecular weight and component names into ComponentProperties

* Implement water phase index

* Use ComponentProperties

---------

src/coreComponents/constitutive/fluid/multifluid/compositional/functions/CompositionalProperties.cpp

@@ -25,6 +25,9 @@ namespace geos
 namespace constitutive
 {
 
+namespace compositional
+{
+
 /*
  * Calculate the molar volume and apply the Peneloux shift parameters. The parameters should be in
  * dimensional form.
@@ -142,6 +145,8 @@ void CompositionalProperties::computeMassDensity( integer const numComps,
   }
 }
 
+} // namespace compositional
+
 } // namespace constitutive
 
 } // namespace geos

src/coreComponents/constitutive/fluid/multifluid/compositional/functions/CompositionalProperties.hpp

@@ -27,6 +27,9 @@ namespace geos
 namespace constitutive
 {
 
+namespace compositional
+{
+
 struct CompositionalProperties
 {
 public:
@@ -122,6 +125,8 @@ struct CompositionalProperties
                                   arraySlice1d< real64 > const & dMassDensity_dz );
 };
 
+} //namespace compositional
+
 } // namespace constitutive
 
 } // namespace geos

src/coreComponents/constitutive/fluid/multifluid/compositional/functions/KValueInitialization.hpp

@@ -20,13 +20,17 @@
 #define GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_COMPOSITIONAL_FUNCTIONS_KVALUEINITIALIZATION_HPP_
 
 #include "common/DataTypes.hpp"
+#include "constitutive/fluid/multifluid/compositional/models/ComponentProperties.hpp"
 
 namespace geos
 {
 
 namespace constitutive
 {
 
+namespace compositional
+{
+
 struct KValueInitialization
 {
 public:
@@ -35,9 +39,7 @@ struct KValueInitialization
    * @param[in] numComps number of components
    * @param[in] pressure pressure
    * @param[in] temperature temperature
-   * @param[in] criticalPressure critical pressures
-   * @param[in] criticalTemperature critical temperatures
-   * @param[in] acentricFactor acentric factors
+   * @param[in] componentProperties The compositional component properties
    * @param[out] kValues the calculated k-values
    **/
   GEOS_HOST_DEVICE
@@ -46,11 +48,12 @@ struct KValueInitialization
   computeWilsonGasLiquidKvalue( integer const numComps,
                                 real64 const pressure,
                                 real64 const temperature,
-                                arrayView1d< real64 const > const criticalPressure,
-                                arrayView1d< real64 const > const criticalTemperature,
-                                arrayView1d< real64 const > const acentricFactor,
+                                ComponentProperties::KernelWrapper const & componentProperties,
                                 arraySlice1d< real64 > const kValues )
   {
+    arrayView1d< real64 const > const & criticalPressure = componentProperties.m_componentCriticalPressure;
+    arrayView1d< real64 const > const & criticalTemperature = componentProperties.m_componentCriticalTemperature;
+    arrayView1d< real64 const > const & acentricFactor = componentProperties.m_componentAcentricFactor;
     for( integer ic = 0; ic < numComps; ++ic )
     {
       real64 const pr = criticalPressure[ic] / pressure;
@@ -76,6 +79,8 @@ struct KValueInitialization
 
 };
 
+} // namespace compositional
+
 } // namespace constitutive
 
 } // namespace geos

src/coreComponents/constitutive/fluid/multifluid/compositional/functions/NegativeTwoPhaseFlash.hpp

@@ -20,17 +20,20 @@
 #define GEOS_CONSTITUTIVE_FLUID_MULTIFLUID_COMPOSITIONAL_FUNCTIONS_NEGATIVETWOPHASEFLASH_HPP_
 
 #include "common/DataTypes.hpp"
-#include "CubicEOSPhaseModel.hpp"
 #include "RachfordRice.hpp"
 #include "KValueInitialization.hpp"
 #include "constitutive/fluid/multifluid/MultiFluidConstants.hpp"
+#include "constitutive/fluid/multifluid/compositional/models/ComponentProperties.hpp"
 
 namespace geos
 {
 
 namespace constitutive
 {
 
+namespace compositional
+{
+
 struct NegativeTwoPhaseFlash
 {
 public:
@@ -40,10 +43,7 @@ struct NegativeTwoPhaseFlash
    * @param[in] pressure pressure
    * @param[in] temperature temperature
    * @param[in] composition composition of the mixture
-   * @param[in] criticalPressure critical pressures
-   * @param[in] criticalTemperature critical temperatures
-   * @param[in] acentricFactor acentric factors
-   * @param[in] binaryInteractionCoefficients binary coefficients (currently not implemented)
+   * @param[in] componentProperties The compositional component properties
    * @param[out] vapourPhaseMoleFraction the calculated vapour (gas) mole fraction
    * @param[out] liquidComposition the calculated liquid phase composition
    * @param[out] vapourComposition the calculated vapour phase composition
@@ -55,10 +55,7 @@ struct NegativeTwoPhaseFlash
                        real64 const pressure,
                        real64 const temperature,
                        arrayView1d< real64 const > const composition,
-                       arrayView1d< real64 const > const criticalPressure,
-                       arrayView1d< real64 const > const criticalTemperature,
-                       arrayView1d< real64 const > const acentricFactor,
-                       real64 const & binaryInteractionCoefficients,
+                       ComponentProperties::KernelWrapper const & componentProperties,
                        real64 & vapourPhaseMoleFraction,
                        arrayView1d< real64 > const liquidComposition,
                        arrayView1d< real64 > const vapourComposition )
@@ -91,9 +88,7 @@ struct NegativeTwoPhaseFlash
     KValueInitialization::computeWilsonGasLiquidKvalue( numComps,
                                                         pressure,
                                                         temperature,
-                                                        criticalPressure,
-                                                        criticalTemperature,
-                                                        acentricFactor,
+                                                        componentProperties,
                                                         kVapourLiquid );
 
     bool converged = false;
@@ -113,24 +108,18 @@ struct NegativeTwoPhaseFlash
       normalizeComposition( numComps, vapourComposition );
 
       // Compute the phase fugacities
-      CubicEOSPhaseModel< EOS_TYPE_LIQUID >::compute( numComps,
-                                                      pressure,
-                                                      temperature,
-                                                      liquidComposition,
-                                                      criticalPressure,
-                                                      criticalTemperature,
-                                                      acentricFactor,
-                                                      binaryInteractionCoefficients,
-                                                      logLiquidFugacity );
-      CubicEOSPhaseModel< EOS_TYPE_VAPOUR >::compute( numComps,
-                                                      pressure,
-                                                      temperature,
-                                                      vapourComposition,
-                                                      criticalPressure,
-                                                      criticalTemperature,
-                                                      acentricFactor,
-                                                      binaryInteractionCoefficients,
-                                                      logVapourFugacity );
+      EOS_TYPE_LIQUID::computeLogFugacityCoefficients( numComps,
+                                                       pressure,
+                                                       temperature,
+                                                       liquidComposition,
+                                                       componentProperties,
+                                                       logLiquidFugacity );
+      EOS_TYPE_VAPOUR::computeLogFugacityCoefficients( numComps,
+                                                       pressure,
+                                                       temperature,
+                                                       vapourComposition,
+                                                       componentProperties,
+                                                       logVapourFugacity );
 
       // Compute fugacity ratios and check convergence
       converged = true;
@@ -203,6 +192,8 @@ struct NegativeTwoPhaseFlash
   }
 };
 
+} // namespace compositional
+
 } // namespace constitutive
 
 } // namespace geos

src/coreComponents/constitutive/fluid/multifluid/compositional/models/NegativeTwoPhaseFlashModel.cpp

@@ -26,15 +26,12 @@ namespace constitutive
 
 namespace compositional
 {
-template< typename EOS_TYPE > struct EOSCatalogName {};
-template<> struct EOSCatalogName< PengRobinsonEOS > { static constexpr char const * catalogName() { return "PengRobinson";  } };
-template<> struct EOSCatalogName< SoaveRedlichKwongEOS > { static constexpr char const * catalogName() { return "SoaveRedlichKwong";  } };
 
 // Naming conventions
 template< typename EOS_TYPE_LIQUID, typename EOS_TYPE_VAPOUR >
 string NegativeTwoPhaseFlashModel< EOS_TYPE_LIQUID, EOS_TYPE_VAPOUR >::catalogName()
 {
-  return EOSCatalogName< EOS_TYPE_LIQUID >::catalogName();
+  return EOS_TYPE_LIQUID::catalogName();
 }
 
 template< typename EOS_TYPE_LIQUID, typename EOS_TYPE_VAPOUR >
@@ -58,8 +55,8 @@ NegativeTwoPhaseFlashModelUpdate( integer const numComponents ):
 {}
 
 // Explicit instantiation of the model template.
-template class NegativeTwoPhaseFlashModel< PengRobinsonEOS, PengRobinsonEOS >;
-template class NegativeTwoPhaseFlashModel< SoaveRedlichKwongEOS, SoaveRedlichKwongEOS >;
+template class NegativeTwoPhaseFlashModel< CubicEOSPhaseModel< PengRobinsonEOS >, CubicEOSPhaseModel< PengRobinsonEOS > >;
+template class NegativeTwoPhaseFlashModel< CubicEOSPhaseModel< SoaveRedlichKwongEOS >, CubicEOSPhaseModel< SoaveRedlichKwongEOS > >;
 
 } // end namespace compositional
 

src/coreComponents/constitutive/fluid/multifluid/compositional/models/NegativeTwoPhaseFlashModel.hpp

@@ -122,8 +122,12 @@ class NegativeTwoPhaseFlashModel : public FunctionBase
   KernelWrapper createKernelWrapper() const;
 };
 
-using NegativeTwoPhaseFlashPRPR = NegativeTwoPhaseFlashModel< PengRobinsonEOS, PengRobinsonEOS >;
-using NegativeTwoPhaseFlashSRKSRK = NegativeTwoPhaseFlashModel< SoaveRedlichKwongEOS, SoaveRedlichKwongEOS >;
+using NegativeTwoPhaseFlashPRPR = NegativeTwoPhaseFlashModel<
+  CubicEOSPhaseModel< PengRobinsonEOS >,
+  CubicEOSPhaseModel< PengRobinsonEOS > >;
+using NegativeTwoPhaseFlashSRKSRK = NegativeTwoPhaseFlashModel<
+  CubicEOSPhaseModel< SoaveRedlichKwongEOS >,
+  CubicEOSPhaseModel< SoaveRedlichKwongEOS > >;
 
 } // end namespace compositional
 

src/coreComponents/constitutive/unitTests/TestFluid.hpp

@@ -20,6 +20,7 @@
 #define GEOS_CONSTITUTIVE_UNITTESTS_TESTFLUID_HPP_
 
 #include "common/DataTypes.hpp"
+#include "constitutive/fluid/multifluid/compositional/models/ComponentProperties.hpp"
 
 namespace geos
 {
@@ -45,11 +46,12 @@ struct Fluid
 
   static constexpr integer Pc = 0;
   static constexpr integer Tc = 1;
-  static constexpr integer Ac = 2;
-  static constexpr integer Mw = 3;
-  static constexpr integer Vs = 4;
+  static constexpr integer Vc = 2;
+  static constexpr integer Ac = 3;
+  static constexpr integer Mw = 4;
+  static constexpr integer Vs = 5;
 
-  static std::array< real64, 55 > data;
+  static std::array< real64, 66 > data;
 };
 
 template< int NC >
@@ -66,18 +68,25 @@ class TestFluid
     std::unique_ptr< TestFluid< NC > > testFluid( new TestFluid() );
     createArray( testFluid->criticalPressure, components, Fluid::Pc, Fluid::data );
     createArray( testFluid->criticalTemperature, components, Fluid::Tc, Fluid::data );
+    createArray( testFluid->criticalVolume, components, Fluid::Vc, Fluid::data );
     createArray( testFluid->acentricFactor, components, Fluid::Ac, Fluid::data );
     createArray( testFluid->molecularWeight, components, Fluid::Mw, Fluid::data );
     createArray( testFluid->volumeShift, components, Fluid::Vs, Fluid::data );
+    testFluid->binaryCoeff.resize( NC, NC );
     return testFluid;
   }
 
-  arrayView1d< real64 const > const getCriticalPressure() const { return criticalPressure.toViewConst(); }
-  arrayView1d< real64 const > const getCriticalTemperature() const { return criticalTemperature.toViewConst(); }
-  arrayView1d< real64 const > const getCriticalVolume() const { return criticalVolume.toViewConst(); }
-  arrayView1d< real64 const > const getAcentricFactor() const { return acentricFactor.toViewConst(); }
-  arrayView1d< real64 const > const getMolecularWeight() const { return molecularWeight.toViewConst(); }
-  arrayView1d< real64 const > const getVolumeShift() const { return volumeShift.toViewConst(); }
+  constitutive::compositional::ComponentProperties::KernelWrapper createKernelWrapper() const
+  {
+    return constitutive::compositional::ComponentProperties::KernelWrapper(
+      molecularWeight,
+      criticalPressure,
+      criticalTemperature,
+      criticalVolume,
+      acentricFactor,
+      volumeShift,
+      binaryCoeff );
+  }
 
 private:
   TestFluid() = default;
@@ -88,6 +97,7 @@ class TestFluid
   array1d< real64 > acentricFactor;
   array1d< real64 > molecularWeight;
   array1d< real64 > volumeShift;
+  array2d< real64 > binaryCoeff;
 
 private:
   template< typename ARRAY, typename LIST, typename DATAARRAY >
@@ -109,13 +119,16 @@ class TestFluid
   }
 };
 
-std::array< real64, 55 > Fluid::data = {
+std::array< real64, 66 > Fluid::data = {
   // -- Pc
   2.2050e+07, 7.3750e+06, 3.4000e+06, 8.9630e+06, 1.2960e+06, 4.8721e+06,
   4.2481e+06, 3.6400e+06, 4.5990e+06, 2.5300e+06, 1.4600e+06,
   // -- Tc
   6.4700e+02, 3.0410e+02, 1.2620e+02, 3.7353e+02, 3.3150e+01, 3.0532e+02,
   3.6983e+02, 4.0785e+02, 1.9060e+02, 6.2200e+02, 7.8200e+02,
+  // -- Vc
+  6.4920e-05, 9.1025e-05, 8.1615e-05, 9.2053e-05, 5.5585e-05, 1.3810e-04,
+  1.9170e-04, 2.4649e-04, 9.1302e-05, 5.3923e-04, 1.1664e-03,
   // -- Ac
   3.4400e-01, 2.3900e-01, 4.0000e-02, 9.4200e-02, -2.1900e-01, 9.9500e-02,
   1.5230e-01, 1.8440e-01, 1.1400e-02, 4.4300e-01, 8.1600e-01,