[WIP] Adding Cantera fluid model for incompressible reacting flows

.gitmodules

@@ -18,6 +18,9 @@
 [submodule "subprojects/CoolProp"]
         path = subprojects/CoolProp
         url = https://github.com/CoolProp/CoolProp.git
+[submodule "subprojects/cantera"]
+	path = subprojects/cantera
+	url = https://github.com/cantera/cantera.git
 [submodule "externals/opdi"]
 	path = externals/opdi
 	url = https://github.com/SciCompKL/OpDiLib

Common/include/CConfig.hpp

@@ -80,7 +80,14 @@
   su2double EA_ScaleFactor;       /*!< \brief Equivalent Area scaling factor */
   su2double AdjointLimit;         /*!< \brief Adjoint variable limit */
   string* ConvField;              /*!< \brief Field used for convergence check.*/
-  string FluidName;              /*!< \brief name of the applied fluid. */
+  string FluidName;               /*!< \brief name of the applied fluid. */
+  string TransportModel;          /*!< \brief name transport model used in Cantera. */
+  string* GasCompositionNames;    /*!< \brief gas composition used in Cantera. */
+  string ChemicalMechanismFile;   /*!< \brief Chemical Reaction mechanism used in Cantera. */
+  string PhaseName;               /*!< \brief Name of the phase in the chemical mechanism file used in Cantera. */
+  unsigned short n_GasCompositionNames; /*!<\brief Number of gases in mixture composition for Cantera. */
+  bool Combustion;                      /*!< \brief Flag for Combustion Detailed chemistry problems using Cantera. */
+  su2double Spark_Temperature; /*!< \bried Spark temperature used for ignition in detailed chemistry using Cantera. */
 
   string* WndConvField;              /*!< \brief Function where to apply the windowed convergence criteria for the time average of the unsteady (single zone) flow problem. */
   unsigned short nConvField;         /*!< \brief Number of fields used to monitor convergence.*/
@@ -4016,6 +4023,47 @@
    */
   string GetFluid_Name(void) const { return FluidName; }
 
+  /*!
+   * \brief Returns the transport model used in Cantera.
+   */
+  string GetTransport_Model(void) const { return TransportModel; }
+
+  /*!
+   * \brief Returns the chemical reaction mechanism (mechanism.yaml) used in Cantera.
+   */
+  string GetChemical_MechanismFile(void) const { return ChemicalMechanismFile; }
+
+  /*!
+   * \brief Returns the name of the pase in the chemical reaction mechanism file used in Cantera.
+   */
+  string GetPhase_Name(void) const { return PhaseName; }
+
+  /*!
+   * \brief Returns the gas composition used in Cantera.
+   */
+  string GetChemical_GasComposition(unsigned short val_index = 0) const { return GasCompositionNames[val_index]; }
+
+  /*!
+   * \brief Set the gas composition used in Cantera.
+   */
+  void SetChemical_GasComposition(unsigned short val_index, string gas_composition) const {
+    GasCompositionNames[val_index] = gas_composition;
+  }
+
+  /*!
+   * \brief Get information about the Combustion-Detailed chemistry using Cantera.
+   * \return <code>TRUE</code> if combustion-detailed chemistry using Cantera is used; otherwise <code>FALSE</code>.
+   */
+  bool GetCombustion(void) const { return Combustion; }
+
+  /*!
+   * \brief Get High temperature applied during spark ignition.
+   * \return Spark Temperature.
+   */
+  const su2double GetSpark_Temperature(void) const {
+    return Spark_Temperature;
+  }
+
   /*!
    * \brief Option to define the density model for incompressible flows.
    * \return Density model option

Common/include/option_structure.hpp

@@ -551,6 +551,7 @@ enum ENUM_FLUIDMODEL {
   COOLPROP = 10,          /*!< \brief Thermodynamics library. */
   FLUID_FLAMELET = 11,    /*!< \brief lookup table (LUT) method for premixed flamelets. */
   DATADRIVEN_FLUID = 12,  /*!< \brief multi-layer perceptron driven fluid model. */
+  FLUID_CANTERA = 13,     /*!< \brief Reacting flows model. */
 };
 static const MapType<std::string, ENUM_FLUIDMODEL> FluidModel_Map = {
   MakePair("STANDARD_AIR", STANDARD_AIR)
@@ -566,6 +567,7 @@ static const MapType<std::string, ENUM_FLUIDMODEL> FluidModel_Map = {
   MakePair("COOLPROP", COOLPROP)
   MakePair("DATADRIVEN_FLUID", DATADRIVEN_FLUID)
   MakePair("FLUID_FLAMELET", FLUID_FLAMELET)
+  MakePair("FLUID_CANTERA", FLUID_CANTERA)
 };
 
 /*!
@@ -672,13 +674,15 @@ enum class VISCOSITYMODEL {
   POLYNOMIAL, /*!< \brief Polynomial viscosity. */
   FLAMELET, /*!< \brief LUT method for flamelets */
   COOLPROP, /*!< \brief CoolProp viscosity. */
+  CANTERA,  /*!< \brief Cantera viscosity. */
 };
 static const MapType<std::string, VISCOSITYMODEL> ViscosityModel_Map = {
   MakePair("CONSTANT_VISCOSITY", VISCOSITYMODEL::CONSTANT)
   MakePair("SUTHERLAND", VISCOSITYMODEL::SUTHERLAND)
   MakePair("POLYNOMIAL_VISCOSITY", VISCOSITYMODEL::POLYNOMIAL)
   MakePair("FLAMELET", VISCOSITYMODEL::FLAMELET)
   MakePair("COOLPROP", VISCOSITYMODEL::COOLPROP)
+  MakePair("CANTERA", VISCOSITYMODEL::CANTERA)
 };
 
 /*!
@@ -702,13 +706,15 @@ enum class CONDUCTIVITYMODEL {
   POLYNOMIAL, /*!< \brief Polynomial thermal conductivity. */
   FLAMELET, /*!< \brief LUT method for flamelets */
   COOLPROP, /*!< \brief COOLPROP thermal conductivity. */
+  CANTERA,  /*!< \brief CANTERA thermal conductivity. */
 };
 static const MapType<std::string, CONDUCTIVITYMODEL> ConductivityModel_Map = {
   MakePair("CONSTANT_CONDUCTIVITY", CONDUCTIVITYMODEL::CONSTANT)
   MakePair("CONSTANT_PRANDTL", CONDUCTIVITYMODEL::CONSTANT_PRANDTL)
   MakePair("POLYNOMIAL_CONDUCTIVITY", CONDUCTIVITYMODEL::POLYNOMIAL)
   MakePair("FLAMELET", CONDUCTIVITYMODEL::FLAMELET)
   MakePair("COOLPROP", CONDUCTIVITYMODEL::COOLPROP)
+  MakePair("CANTERA", CONDUCTIVITYMODEL::CANTERA)
 };
 
 /*!
@@ -732,6 +738,7 @@ enum class DIFFUSIVITYMODEL {
   UNITY_LEWIS,          /*!< \brief Unity Lewis model for mass diffusion in scalar transport. */
   CONSTANT_LEWIS,      /*!< \brief Different Lewis number model for mass diffusion in scalar transport. */
   FLAMELET,            /*!< \brief flamelet model for tabulated chemistry, diffusivity from lookup table */
+  CANTERA,    /*!< \brief Mixture average diffusivity from CANTERA */
 };
 
 static const MapType<std::string, DIFFUSIVITYMODEL> Diffusivity_Model_Map = {
@@ -740,6 +747,7 @@ static const MapType<std::string, DIFFUSIVITYMODEL> Diffusivity_Model_Map = {
   MakePair("UNITY_LEWIS", DIFFUSIVITYMODEL::UNITY_LEWIS)
   MakePair("CONSTANT_LEWIS", DIFFUSIVITYMODEL::CONSTANT_LEWIS)
   MakePair("FLAMELET", DIFFUSIVITYMODEL::FLAMELET)
+  MakePair("CANTERA", DIFFUSIVITYMODEL::CANTERA)
 };
 
 /*!

Common/src/CConfig.cpp

@@ -1222,6 +1222,20 @@ void CConfig::SetConfig_Options() {
   /*!\brief FLUID_NAME \n DESCRIPTION: Fluid name \n OPTIONS: see coolprop homepage \n DEFAULT: nitrogen \ingroup Config*/
   addStringOption("FLUID_NAME", FluidName, string("nitrogen"));
 
+  /*!\par CONFIG_CATEGORY: Cantera fluid model \ingroup Config*/
+  /*!\brief TRANSPORT_MODEL \n DESCRIPTION: Transport model \n OPTIONS: see Cantera homepage \n DEFAULT: mixture-averaged \ingroup Config*/
+  addStringOption("TRANSPORT_MODEL", TransportModel, string("mixture-averaged"));
+  /*!\brief CHEMICAL_MECHANISM_FILE \n DESCRIPTION: Chemical reaction mechanism \n OPTIONS: see Cantera homepage \n DEFAULT: h2o2.yaml \ingroup Config*/
+  addStringOption("CHEMICAL_MECHANISM_FILE", ChemicalMechanismFile, string("h2o2.yaml"));
+  /*!\brief PHASE_NAME \n DESCRIPTION: name of the phase in the chemical mechanism file \n OPTIONS: see Cantera homepage \n DEFAULT: gri30 \ingroup Config*/
+  addStringOption("PHASE_NAME", PhaseName, string("ohmech"));
+  /*!\brief GAS_COMPOSITION_NAMES \n DESCRIPTION: Gas composition names \n OPTIONS: see Cantera homepage \n DEFAULT: \ingroup Config*/
+  addStringListOption("GAS_COMPOSITION_NAMES", n_GasCompositionNames, GasCompositionNames);
+  /*\brief COMBUSTION \n DESCRIPTION: Combustion Detailed chemistry using Cantera \n DEFAULT: false \ingroup Config*/
+  addBoolOption("COMBUSTION", Combustion, false);
+  /*!\brief SPARK_TEMPERATURE \n DESCRIPTION: Spark temperature used for ignition in detailed chemistry using Cantera \n DEFAULT: 1000 K \ingroup Config*/
+  addDoubleOption("SPARK_TEMPERATURE", Spark_Temperature, 1000.0);
+
   /*!\par CONFIG_CATEGORY: Data-driven fluid model parameters \ingroup Config*/
   /*!\brief INTERPOLATION_METHOD \n DESCRIPTION: Interpolation method used to determine the thermodynamic state of the fluid. \n OPTIONS: See \link DataDrivenMethod_Map \endlink DEFAULT: MLP \ingroup Config*/
   addEnumOption("INTERPOLATION_METHOD",datadriven_ParsedOptions.interp_algorithm_type, DataDrivenMethod_Map, ENUM_DATADRIVEN_METHOD::LUT);
@@ -3485,7 +3499,8 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
                     (Kind_FluidModel == FLUID_MIXTURE) ||
                     (Kind_FluidModel == FLUID_FLAMELET) ||
                     (Kind_FluidModel == INC_IDEAL_GAS_POLY) ||
-                    (Kind_FluidModel == CONSTANT_DENSITY));
+                    (Kind_FluidModel == CONSTANT_DENSITY)||
+                    (Kind_FluidModel == FLUID_CANTERA));
   bool noneq_gas = ((Kind_FluidModel == MUTATIONPP) ||
                     (Kind_FluidModel == SU2_NONEQ));
   bool standard_air = ((Kind_FluidModel == STANDARD_AIR));
@@ -4155,6 +4170,67 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
       }
     }
 
+    if ((Kind_FluidModel != FLUID_CANTERA) && (Combustion == true)) {
+      SU2_MPI::Error(
+          "The use of COMBUSTION=YES requires the use of FLUID_MIXTURE=FLUID_CANTERA,\n"
+          "detailed chemistry cannot be performed with other fluid models",
+          CURRENT_FUNCTION);
+    }
+
+    if ((flamelet_ParsedOptions.ignition_method != FLAMELET_INIT_TYPE::SPARK) && (Combustion == true)) {
+      SU2_MPI::Error(
+          "The use of COMBUSTION=YES requires the use of FLAME_INIT_METHOD=SPARK,\n"
+          "Other ignition methods are not currently available",
+          CURRENT_FUNCTION);
+    }
+
+    if (Kind_FluidModel == FLUID_CANTERA) {
+      /*--- Check whether the number of entries of the GAS_COMPOSITION_NAMES equals the number of transported scalar
+       equations solved + 1.--- */
+      if (n_GasCompositionNames != nSpecies_Init + 1) {
+        SU2_MPI::Error(
+            "The use of FLUID_CANTERA requires the number of entries for GAS_COMPOSITION_NAMES,\n"
+            "to be equal to the number of entries of SPECIES_INIT + 1",
+            CURRENT_FUNCTION);
+      }
+      /*--- Check whether the density model used is correct, in the case of FLUID_CANTERA the density model must be
+       VARIABLE. Otherwise, if the density model is CONSTANT, the scalars will not have influence the mixture density
+       and it will remain constant through the complete domain. --- */
+      if (Kind_DensityModel != INC_DENSITYMODEL::VARIABLE) {
+        SU2_MPI::Error("The use of FLUID_CANTERA requires the INC_DENSITY_MODEL option to be VARIABLE",
+                       CURRENT_FUNCTION);
+      }
+      /*--- Check whether the Kind scalar model used is correct, in the case of FLUID_CANTERA the kind scalar model must
+       be SPECIES_TRANSPORT. Otherwise, if the scalar model is NONE, the species transport equations will not be solved.
+       --- */
+      if (Kind_Species_Model != SPECIES_MODEL::SPECIES_TRANSPORT) {
+        SU2_MPI::Error("The use of FLUID_CANTERA requires the KIND_SCALAR_MODEL option to be SPECIES_TRANSPORT",
+                       CURRENT_FUNCTION);
+      }
+
+      if (Ref_Inc_NonDim != DIMENSIONAL) {
+        SU2_MPI::Error(
+            "The use of FLUID_CANTERA requiere the option INC_NONDIM= DIMENSIONAL, the nondimensionalization is "
+            "currently unavailable.",
+            CURRENT_FUNCTION);
+      }
+
+      if (Kind_ConductivityModel != CONDUCTIVITYMODEL::CANTERA) {
+        SU2_MPI::Error("The use of FLUID_CANTERA requires the CONDUCTIVITY_MODEL option to be CANTERA",
+                       CURRENT_FUNCTION);
+      }
+
+      if (Kind_ViscosityModel != VISCOSITYMODEL::CANTERA) {
+        SU2_MPI::Error("The use of FLUID_CANTERA requires the VISCOSITY_MODEL option to be CANTERA",
+                       CURRENT_FUNCTION);
+      }
+
+      if (Kind_Diffusivity_Model != DIFFUSIVITYMODEL::CANTERA) {
+        SU2_MPI::Error("The use of FLUID_CANTERA requires the DIFFUSIVITY_MODEL option to be CANTERA",
+                       CURRENT_FUNCTION);
+      }
+    }
+
 
     if (Kind_Species_Model == SPECIES_MODEL::FLAMELET) {
 
@@ -5221,7 +5297,7 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
   }
 
   if (Kind_DensityModel == INC_DENSITYMODEL::VARIABLE) {
-    if (Kind_FluidModel != INC_IDEAL_GAS && Kind_FluidModel != INC_IDEAL_GAS_POLY && Kind_FluidModel != FLUID_MIXTURE && Kind_FluidModel != FLUID_FLAMELET) {
+    if (Kind_FluidModel != INC_IDEAL_GAS && Kind_FluidModel != INC_IDEAL_GAS_POLY && Kind_FluidModel != FLUID_MIXTURE && Kind_FluidModel != FLUID_FLAMELET && Kind_FluidModel != FLUID_CANTERA) {
       SU2_MPI::Error("Variable density incompressible solver limited to ideal gases.\n Check the fluid model options (use INC_IDEAL_GAS, INC_IDEAL_GAS_POLY).", CURRENT_FUNCTION);
     }
   }