Composition-dependent heat capacities and mass diffusivity models for incompresible flows (#1762)

* adding commits from branch feature_massdiffusivity

* adding test cases

* Update Common/src/CConfig.cpp

Co-authored-by: Pedro Gomes <38071223+pcarruscag@users.noreply.github.com>

* adding pull request comments

* adding NonDimensional test case

* adding description test case

* removing unneccesary cv implementation

* cleaning up and updating some implementations

* change needed for Adjoint problems

* Update SU2_CFD/include/fluid/CConstantSchmidtRANS.hpp

Co-authored-by: Nijso <nijso@hotmail.com>

* Update SU2_CFD/include/fluid/CDiffusivityModel.hpp

Co-authored-by: Nijso <nijso@hotmail.com>

* Update TestCases/species_transport/venturi_primitive_3species/species2_primitiveVenturi_mixingmodel_ND.cfg

Co-authored-by: Nijso <nijso@hotmail.com>

* Update TestCases/species_transport/venturi_primitive_3species/species2_primitiveVenturi_mixingmodel_ND.cfg

Co-authored-by: Nijso <nijso@hotmail.com>

* cleaning up and removing virtual function

* Update Common/include/CConfig.hpp

Co-authored-by: Pedro Gomes <38071223+pcarruscag@users.noreply.github.com>

* Update SU2_CFD/include/fluid/CConstantSchmidt.hpp

Co-authored-by: Pedro Gomes <38071223+pcarruscag@users.noreply.github.com>

* Update SU2_CFD/include/fluid/CConstantSchmidtRANS.hpp

Co-authored-by: Pedro Gomes <38071223+pcarruscag@users.noreply.github.com>

* Update SU2_CFD/include/fluid/CUnityLewisDiffusivity.hpp

Co-authored-by: Pedro Gomes <38071223+pcarruscag@users.noreply.github.com>

* removing cv implementations and updating ND case

* undo lambda implementation

* changing PASSIVE_SCALAR to SPECIES_TRANSPORT and updating residuals

Co-authored-by: Pedro Gomes <38071223+pcarruscag@users.noreply.github.com>
Co-authored-by: Nijso <nijso@hotmail.com>

Author: 3 people

Common/include/CConfig.hpp

@@ -805,11 +805,9 @@ class CConfig {
   Gas_Constant,         /*!< \brief Specific gas constant. */
   Gas_ConstantND,       /*!< \brief Non-dimensional specific gas constant. */
   *Molecular_Weight;    /*!< \brief Molecular weight of an incompressible ideal gas (g/mol). */
-  unsigned short nMolecular_Weight; /*!< \brief Number of species molecular weights. */
-  su2double Specific_Heat_Cp, /*!< \brief Specific heat at constant pressure. */
-  Specific_Heat_CpND,         /*!< \brief Non-dimensional specific heat at constant pressure. */
-  Specific_Heat_Cv,           /*!< \brief Specific heat at constant volume. */
-  Specific_Heat_CvND,         /*!< \brief Non-dimensional specific heat at constant volume. */
+  unsigned short nMolecular_Weight, /*!< \brief Number of species molecular weights. */
+  nSpecific_Heat_Cp;              /*!< \brief Number of species specific heat constants at constant pressure. */
+  su2double *Specific_Heat_Cp, /*!< \brief Specific heat at constant pressure. */
   Thermal_Expansion_Coeff,    /*!< \brief Thermal expansion coefficient. */
   Thermal_Expansion_CoeffND,  /*!< \brief Non-dimensional thermal expansion coefficient. */
   Inc_Density_Ref,       /*!< \brief Reference density for custom incompressible non-dim. */
@@ -1619,25 +1617,13 @@ class CConfig {
    * \brief Get the value of specific heat at constant pressure.
    * \return Value of the constant: Cp
    */
-  su2double GetSpecific_Heat_Cp(void) const { return Specific_Heat_Cp; }
+  su2double GetSpecific_Heat_Cp(unsigned short val_index = 0) const { return Specific_Heat_Cp[val_index]; }
 
   /*!
    * \brief Get the non-dimensional value of specific heat at constant pressure.
    * \return Value of the non-dim. constant: Cp
    */
-  su2double GetSpecific_Heat_CpND(void) const { return Specific_Heat_CpND; }
-
-  /*!
-   * \brief Get the value of specific heat at constant volume.
-   * \return Value of the constant: Cv
-   */
-  su2double GetSpecific_Heat_Cv(void) const { return Specific_Heat_Cv; }
-
-  /*!
-   * \brief Get the non-dimensional value of specific heat at constant volume.
-   * \return Value of the non-dim. constant: Cv
-   */
-  su2double GetSpecific_Heat_CvND(void) const { return Specific_Heat_CvND; }
+  su2double GetSpecific_Heat_CpND(unsigned short val_index = 0) const { return Specific_Heat_Cp[val_index] / Gas_Constant_Ref; }
 
   /*!
    * \brief Get the value of wall temperature.
@@ -2427,30 +2413,6 @@ class CConfig {
    */
   void SetGas_Constant(su2double val_gas_constant) { Gas_Constant = val_gas_constant; }
 
-  /*!
-   * \brief Set the value of the specific heat at constant pressure (incompressible fluids with energy equation).
-   * \param[in] val_specific_heat_cp - specific heat at constant pressure.
-   */
-  void SetSpecific_Heat_Cp(su2double val_specific_heat_cp) { Specific_Heat_Cp = val_specific_heat_cp; }
-
-  /*!
-   * \brief Set the non-dimensional value of the specific heat at constant pressure (incompressible fluids with energy equation).
-   * \param[in] val_specific_heat_cpnd - non-dim. specific heat at constant pressure.
-   */
-  void SetSpecific_Heat_CpND(su2double val_specific_heat_cpnd) { Specific_Heat_CpND = val_specific_heat_cpnd; }
-
-  /*!
-   * \brief Set the value of the specific heat at constant volume (incompressible fluids with energy equation).
-   * \param[in] val_specific_heat_cv - specific heat at constant volume.
-   */
-  void SetSpecific_Heat_Cv(su2double val_specific_heat_cv) { Specific_Heat_Cv = val_specific_heat_cv; }
-
-  /*!
-   * \brief Set the non-dimensional value of the specific heat at constant volume (incompressible fluids with energy equation).
-   * \param[in] val_specific_heat_cvnd - non-dim. specific heat at constant pressure.
-   */
-  void SetSpecific_Heat_CvND(su2double val_specific_heat_cvnd) { Specific_Heat_CvND = val_specific_heat_cvnd; }
-
   /*!
    * \brief Set the heat flux reference value.
    * \return Value of the reference heat flux.
@@ -3831,6 +3793,12 @@ class CConfig {
    */
   CONDUCTIVITYMODEL_TURB GetKind_ConductivityModel_Turb() const { return Kind_ConductivityModel_Turb; }
 
+  /*!
+   * \brief Get the value of the mass diffusivity model.
+   * \return Mass diffusivity model.
+   */
+  DIFFUSIVITYMODEL GetKind_Diffusivity_Model(void) const { return Kind_Diffusivity_Model; }
+
   /*!
    * \brief Get the value of the constant viscosity.
    * \return Constant viscosity.

Common/include/option_structure.hpp

@@ -1177,11 +1177,11 @@ static const MapType<std::string, TURB_TRANS_MODEL> Trans_Model_Map = {
  */
 enum class SPECIES_MODEL {
   NONE,              /*!< \brief No scalar transport model. */
-  PASSIVE_SCALAR,    /*!< \brief Passive scalar transport model. */
+  SPECIES_TRANSPORT,    /*!< \brief Passive scalar transport model. */
 };
 static const MapType<std::string, SPECIES_MODEL> Species_Model_Map = {
   MakePair("NONE", SPECIES_MODEL::NONE)
-  MakePair("PASSIVE_SCALAR", SPECIES_MODEL::PASSIVE_SCALAR)
+  MakePair("SPECIES_TRANSPORT", SPECIES_MODEL::SPECIES_TRANSPORT)
 };
 
 /*!

Common/src/CConfig.cpp

@@ -1161,9 +1161,7 @@ void CConfig::SetConfig_Options() {
   /*!\brief GAMMA_VALUE  \n DESCRIPTION: Ratio of specific heats (1.4 (air), only for compressible flows) \ingroup Config*/
   addDoubleOption("GAMMA_VALUE", Gamma, 1.4);
   /*!\brief CP_VALUE  \n DESCRIPTION: Specific heat at constant pressure, Cp (1004.703 J/kg*K (air), constant density incompressible fluids only) \ingroup Config*/
-  addDoubleOption("SPECIFIC_HEAT_CP", Specific_Heat_Cp, 1004.703);
-  /*!\brief CP_VALUE  \n DESCRIPTION: Specific heat at constant volume, Cp (717.645 J/kg*K (air), constant density incompressible fluids only) \ingroup Config*/
-  addDoubleOption("SPECIFIC_HEAT_CV", Specific_Heat_Cv, 717.645);
+  addDoubleListOption("SPECIFIC_HEAT_CP", nSpecific_Heat_Cp, Specific_Heat_Cp);
   /*!\brief THERMAL_EXPANSION_COEFF  \n DESCRIPTION: Thermal expansion coefficient (0.00347 K^-1 (air), used for Boussinesq approximation for liquids/non-ideal gases) \ingroup Config*/
   addDoubleOption("THERMAL_EXPANSION_COEFF", Thermal_Expansion_Coeff, 0.00347);
   /*!\brief MOLECULAR_WEIGHT \n DESCRIPTION: Molecular weight for an incompressible ideal gas (28.96 g/mol (air) default) \ingroup Config*/
@@ -3754,6 +3752,7 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
   const su2double Mu_Ref_Default = Mu_Constant_Default;
   const su2double Mu_Temperature_Ref_Default = (SystemMeasurements == SI) ? 273.15 : (273.15 * 1.8);
   const su2double Mu_S_Default = (SystemMeasurements == SI) ? 110.4 : (110.4 * 1.8);
+  const su2double Specific_Heat_Cp_Default = 1004.703;
   const su2double Thermal_Conductivity_Constant_Default = (SystemMeasurements == SI) ? 2.57E-2 : (2.57E-2 * 0.577789317);
   const su2double Prandtl_Lam_Default = 0.72;
   const su2double Prandtl_Turb_Default = 0.9;
@@ -3767,6 +3766,7 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
   };
 
   SetDefaultIfEmpty(Molecular_Weight, nMolecular_Weight, Molecular_Weight_Default);
+  SetDefaultIfEmpty(Specific_Heat_Cp, nSpecific_Heat_Cp, Specific_Heat_Cp_Default);
   SetDefaultIfEmpty(Mu_Constant, nMu_Constant, Mu_Constant_Default);
   if (Mu_Ref == nullptr && Mu_Temperature_Ref == nullptr && Mu_S == nullptr) {
     SetDefaultIfEmpty(Mu_Ref, nMu_Ref, Mu_Ref_Default);
@@ -3782,10 +3782,11 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
 
     if (Kind_FluidModel == FLUID_MIXTURE) {
       /*--- Check whether the number of entries of each specified fluid property equals the number of transported scalar
-       equations solved + 1. nMolecular_Weight is used because it is required for the fluid mixing models. --- */
-      if (nMolecular_Weight != nSpecies_Init + 1) {
+       equations solved + 1. nMolecular_Weight and nSpecific_Heat_Cp are used because it is required for the fluid mixing models. 
+       * Cp is required in case of MIXTURE_FLUID_MODEL because the energy equation needs to be active.--- */
+      if (nMolecular_Weight != nSpecies_Init + 1 || nSpecific_Heat_Cp != nSpecies_Init + 1) {
         SU2_MPI::Error(
-            "The use of FLUID_MIXTURE requires the number of entries for MOLECULAR_WEIGHT\n"
+            "The use of FLUID_MIXTURE requires the number of entries for MOLECULAR_WEIGHT and SPECIFIC_HEAT_CP,\n"
             "to be equal to the number of entries of SPECIES_INIT + 1",
             CURRENT_FUNCTION);
       }
@@ -4831,7 +4832,7 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
 
   /*--- Energy equation must be active for any fluid models other than constant density. ---*/
 
-  if (Kind_DensityModel != INC_DENSITYMODEL::CONSTANT) Energy_Equation = true;
+  if ((Kind_DensityModel != INC_DENSITYMODEL::CONSTANT) && (Kind_Species_Model==SPECIES_MODEL::NONE)) Energy_Equation = true;
 
   if (Kind_DensityModel == INC_DENSITYMODEL::BOUSSINESQ) {
     Energy_Equation = true;

SU2_CFD/include/fluid/CConstantDiffusivity.hpp

@@ -0,0 +1,49 @@
+/*!
+ * \file CConstantDiffusivity.hpp
+ * \brief Defines constant mass diffusivity.
+ * \author T. Economon, Cristopher Morales Ubal
+ * \version 7.4.0 "Blackbird"
+ *
+ * SU2 Project Website: https://su2code.github.io
+ *
+ * The SU2 Project is maintained by the SU2 Foundation
+ * (http://su2foundation.org)
+ *
+ * Copyright 2012-2022, SU2 Contributors (cf. AUTHORS.md)
+ *
+ * SU2 is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public
+ * License as published by the Free Software Foundation; either
+ * version 2.1 of the License, or (at your option) any later version.
+ *
+ * SU2 is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with SU2. If not, see <http://www.gnu.org/licenses/>.
+ */
+
+#pragma once
+
+#include "CDiffusivityModel.hpp"
+
+/*!
+ * \class CConstantDiffusivity
+ * \brief Defines a constant mass diffusivity model for species equations.
+ * \author T. Economon
+ */
+class CConstantDiffusivity final : public CDiffusivityModel {
+ public:
+  /*!
+   * \brief Constructor of the class.
+   */
+  CConstantDiffusivity(su2double diff_const) { diff_ = diff_const; }
+
+  /*!
+   * \brief Set diffusivity.
+   */
+  void SetDiffusivity(su2double T, su2double rho, su2double mu_lam, su2double mu_turb, su2double cp,
+                      su2double kt) override {}
+};

SU2_CFD/include/fluid/CConstantSchmidt.hpp

@@ -0,0 +1,55 @@
+/*!
+ * \file CConstantSchmidt.hpp
+ * \brief Defines a mass diffusivity model with constant Schmidt numbers.
+ * \author S. Vitale, M. Pini, G. Gori, A. Guardone, P. Colonna, T. Economon
+ * \version 7.4.0 "Blackbird"
+ *
+ * SU2 Project Website: https://su2code.github.io
+ *
+ * The SU2 Project is maintained by the SU2 Foundation
+ * (http://su2foundation.org)
+ *
+ * Copyright 2012-2022, SU2 Contributors (cf. AUTHORS.md)
+ *
+ * SU2 is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public
+ * License as published by the Free Software Foundation; either
+ * version 2.1 of the License, or (at your option) any later version.
+ *
+ * SU2 is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with SU2. If not, see <http://www.gnu.org/licenses/>.
+ */
+
+#pragma once
+
+#include "CDiffusivityModel.hpp"
+
+/*!
+ * \class CDiffusivityModel
+ * \brief Defines a mass diffusivity model for species equations based on Schmidt number.
+ * \author T. Economon
+ */
+class CConstantSchmidt final : public CDiffusivityModel {
+ public:
+
+  /*!
+   * \brief Constructor of the class.
+   */
+  CConstantSchmidt(su2double sc_lam) : sc_lam_(sc_lam) {}
+
+  /*!
+   * \brief Set diffusivity.
+   */
+  void SetDiffusivity(su2double T, su2double rho, su2double mu_lam, su2double mu_turb, su2double cp,
+                      su2double kt) override {
+    diff_ = mu_lam / (rho * sc_lam_);
+  }
+
+ private:
+  su2double sc_lam_{0.0};
+};

SU2_CFD/include/fluid/CConstantSchmidtRANS.hpp

@@ -0,0 +1,57 @@
+/*!
+ * \file CConstantSchmidtRANS.hpp
+ * \brief Defines a mass diffusivity model with constant Schmidt numbers for RANS.
+ * \author T. Economon, C. Morales
+ * \version 7.4.0 "Blackbird"
+ *
+ * SU2 Project Website: https://su2code.github.io
+ *
+ * The SU2 Project is maintained by the SU2 Foundation
+ * (http://su2foundation.org)
+ *
+ * Copyright 2012-2022, SU2 Contributors (cf. AUTHORS.md)
+ *
+ * SU2 is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public
+ * License as published by the Free Software Foundation; either
+ * version 2.1 of the License, or (at your option) any later version.
+ *
+ * SU2 is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with SU2. If not, see <http://www.gnu.org/licenses/>.
+ */
+
+#pragma once
+
+#include "CDiffusivityModel.hpp"
+
+/*!
+ * \class CDiffusivityModelRANS
+ * \brief Defines a mass diffusivity model for species equations based on Schmidt numbers for RANS.
+ * \author T. Economon
+ */
+class CConstantSchmidtRANS final : public CDiffusivityModel {
+ public:
+
+  /*!
+   * \brief Constructor of the class.
+   */
+  CConstantSchmidtRANS(su2double diff_lam_const, su2double sc_turb)
+      : diff_lam_const_(diff_lam_const), sc_turb_(sc_turb) {}
+
+  /*!
+   * \brief Set mass diffusivity.
+   */
+  void SetDiffusivity(su2double t, su2double rho, su2double mu_lam, su2double mu_turb, su2double cp,
+                      su2double kt) override {
+    diff_ = diff_lam_const_ + mu_turb / (rho * sc_turb_);
+  }
+
+ private:
+  su2double diff_lam_const_{0.0};
+  su2double sc_turb_{0.0};
+};

SU2_CFD/include/fluid/CDiffusivityModel.hpp

@@ -0,0 +1,54 @@
+/*!
+ * \file CDiffusivityModel.hpp
+ * \brief Interface class for defining mass diffusivity models.
+ * \author T. Economon, C. Morales
+ * \version 7.4.0 "Blackbird"
+ *
+ * SU2 Project Website: https://su2code.github.io
+ *
+ * The SU2 Project is maintained by the SU2 Foundation
+ * (http://su2foundation.org)
+ *
+ * Copyright 2012-2022, SU2 Contributors (cf. AUTHORS.md)
+ *
+ * SU2 is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public
+ * License as published by the Free Software Foundation; either
+ * version 2.1 of the License, or (at your option) any later version.
+ *
+ * SU2 is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with SU2. If not, see <http://www.gnu.org/licenses/>.
+ */
+
+#pragma once
+
+#include "../../../Common/include/basic_types/datatype_structure.hpp"
+
+/*!
+ * \class CDiffusivityModel
+ * \brief Defines a mass diffusivity model for species equations.
+ * \author T. Economon
+ */
+class CDiffusivityModel {
+ public:
+  virtual ~CDiffusivityModel() = default;
+
+  /*!
+   * \brief Get mass diffusivity
+   */
+  su2double GetDiffusivity() const { return diff_; }
+
+  /*!
+   * \brief Set mass diffusivity
+   */
+  virtual void SetDiffusivity(su2double T, su2double rho, su2double mu_lam, su2double mu_turb, su2double cp,
+                              su2double kt) = 0;
+
+ protected:
+  su2double diff_{0.0}; /*!< \brief mass diffusivity. */
+};