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NEMO - Improvements on the Preprocessing phase and inclusion of Chapmann-Enskog for Mutation++ #1343

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merged 12 commits into from
Aug 9, 2021
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NEMO - Improvements on the Preprocessing phase and inclusion of Chapmann-Enskog for Mutation++ #1343

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8955576
First iteration optimization
fmpmorgado Aug 1, 2021
e25f18b
Optimize Cons2PrimVar
fmpmorgado Aug 1, 2021
4f3aaf2
Inclusion of Chapmann-Enskog option for Mutation++
fmpmorgado Aug 2, 2021
42f2fd2
Additional spacing removed
fmpmorgado Aug 2, 2021
8450d94
Merge branch 'develop' into NEMO_opt_init
fmpmorgado Aug 2, 2021
2dbe2d1
Apply suggestions from code review
fmpmorgado Aug 3, 2021
fbbc6ee
Return to previous commit, last one was giving problems
fmpmorgado Aug 4, 2021
0cd78e4
Change to enum class TRANSCOEFFMODEL
fmpmorgado Aug 5, 2021
d62b1b7
Adress implicit flag
fmpmorgado Aug 9, 2021
a8b0b93
Merge branch 'develop' into NEMO_opt_init
fmpmorgado Aug 9, 2021
b2b8dae
Add tranport models to the config_template
fmpmorgado Aug 9, 2021
b2a783e
Merge branch 'NEMO_opt_init' of https://github.com/su2code/SU2 into N…
fmpmorgado Aug 9, 2021
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4 changes: 2 additions & 2 deletions Common/include/CConfig.hpp
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Expand Up @@ -475,7 +475,6 @@ class CConfig {
unsigned short Kind_Solver, /*!< \brief Kind of solver Euler, NS, Continuous adjoint, etc. */
Kind_FluidModel, /*!< \brief Kind of the Fluid Model: Ideal or Van der Walls, ... . */
Kind_InitOption, /*!< \brief Kind of Init option to choose if initializing with Reynolds number or with thermodynamic conditions */
Kind_TransCoeffModel, /*!< \brief Transport coefficient Model for NEMO solver. */
Kind_GridMovement, /*!< \brief Kind of the static mesh movement. */
*Kind_SurfaceMovement, /*!< \brief Kind of the static mesh movement. */
nKind_SurfaceMovement, /*!< \brief Kind of the dynamic mesh movement. */
Expand Down Expand Up @@ -1142,6 +1141,7 @@ class CConfig {
monoatomic; /*!< \brief Flag for monoatomic mixture. */
string GasModel, /*!< \brief Gas Model. */
*Wall_Catalytic; /*!< \brief Pointer to catalytic walls. */
TRANSCOEFFMODEL Kind_TransCoeffModel; /*!< \brief Transport coefficient Model for NEMO solver. */

/*!
* \brief Set the default values of config options not set in the config file using another config object.
Expand Down Expand Up @@ -3623,7 +3623,7 @@ class CConfig {
* \brief Get the transport coefficient model.
* \return Index of transport coefficient model.
*/
unsigned short GetKind_TransCoeffModel(void) const { return Kind_TransCoeffModel; }
TRANSCOEFFMODEL GetKind_TransCoeffModel(void) const { return Kind_TransCoeffModel; }

/*!
* \brief Get the total number of heat flux markers.
Expand Down
16 changes: 9 additions & 7 deletions Common/include/option_structure.hpp
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Expand Up @@ -540,13 +540,15 @@ MakePair("ONESPECIES", ONESPECIES)
/*!
* \brief types of coefficient transport model
*/
enum ENUM_TRANSCOEFFMODEL {
WILKE = 0,
GUPTAYOS = 1
};
static const MapType<std::string, ENUM_TRANSCOEFFMODEL> TransCoeffModel_Map = {
MakePair("WILKE", WILKE)
MakePair("GUPTA-YOS", GUPTAYOS)
enum class TRANSCOEFFMODEL {
WILKE,
GUPTAYOS,
CHAPMANN_ENSKOG
};
static const MapType<std::string, TRANSCOEFFMODEL> TransCoeffModel_Map = {
MakePair("WILKE", TRANSCOEFFMODEL::WILKE)
MakePair("GUPTA-YOS", TRANSCOEFFMODEL::GUPTAYOS)
MakePair("CHAPMANN-ENSKOG", TRANSCOEFFMODEL::CHAPMANN_ENSKOG)
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Do you guys have these options documented somewhere? I don't see them in the config_template but maybe in one of NEMO testcases?

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I have now included this option in the config_template file. It's not used on NEMO test-cases though

};

/*!
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10 changes: 7 additions & 3 deletions Common/src/CConfig.cpp
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Expand Up @@ -1149,7 +1149,7 @@ void CConfig::SetConfig_Options() {
/* DESCRIPTION: Specify chemical model for multi-species simulations - read by Mutation++ library*/
addStringOption("GAS_MODEL", GasModel, string("N2"));
/* DESCRIPTION: Specify transport coefficient model for multi-species simulations */
addEnumOption("TRANSPORT_COEFF_MODEL", Kind_TransCoeffModel, TransCoeffModel_Map, WILKE);
addEnumOption("TRANSPORT_COEFF_MODEL", Kind_TransCoeffModel, TransCoeffModel_Map, TRANSCOEFFMODEL::WILKE);
/* DESCRIPTION: Specify mass fraction of each species */
addDoubleListOption("GAS_COMPOSITION", nSpecies, Gas_Composition);
/* DESCRIPTION: Specify if mixture is frozen */
Expand Down Expand Up @@ -3587,8 +3587,12 @@ void CConfig::SetPostprocessing(SU2_COMPONENT val_software, unsigned short val_i
SU2_MPI::Error("Only STANDARD_AIR fluid model can be used with US Measurement System", CURRENT_FUNCTION);
}

if (nemo && Kind_TransCoeffModel != WILKE ) {
SU2_MPI::Error("Only WILKE transport model is stable for the NEMO solver.", CURRENT_FUNCTION);
if (Kind_FluidModel == SU2_NONEQ && Kind_TransCoeffModel != TRANSCOEFFMODEL::WILKE ) {
SU2_MPI::Error("Only WILKE transport model is stable for the NEMO solver using SU2TClib. Use Mutation++ instead.", CURRENT_FUNCTION);
}

if (Kind_FluidModel == MUTATIONPP && (Kind_TransCoeffModel != TRANSCOEFFMODEL::WILKE && Kind_TransCoeffModel != TRANSCOEFFMODEL::CHAPMANN_ENSKOG)) {
SU2_MPI::Error("Only WILKE and Chapmann-Enskog transport model can be used with Mutation++ at the moment.", CURRENT_FUNCTION);
}

if (!ideal_gas && !nemo) {
Expand Down
4 changes: 2 additions & 2 deletions SU2_CFD/include/fluid/CNEMOGas.hpp
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Expand Up @@ -48,8 +48,8 @@ class CNEMOGas : public CFluidModel {
nHeavy, /*!< \brief Number of heavy particles in gas */
nEl, /*!< \brief Number of electrons in gas */
nDim, /*!< \brief Number of dimensions. */
nEnergyEq = 2, /*!< \brief Number of energy equations for the 2T model. */
Kind_TransCoeffModel; /*!< \brief Transport coefficients model for NEMO solver. */
nEnergyEq = 2; /*!< \brief Number of energy equations for the 2T model. */
TRANSCOEFFMODEL Kind_TransCoeffModel; /*!< \brief Transport coefficients model for NEMO solver. */

unsigned iSpecies, /*!< \brief Common iteration counter for species */
jSpecies, /*!< \brief Common iteration counter for species */
Expand Down
1 change: 1 addition & 0 deletions SU2_CFD/include/variables/CNEMOEulerVariable.hpp
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Expand Up @@ -81,6 +81,7 @@ class CNEMOEulerVariable : public CVariable {
LAM_VISC_INDEX, EDDY_VISC_INDEX, nSpecies;

su2double Tve_Freestream; /*!< \brief Freestream vib-el temperature. */
const bool implicit; /*!< \brief Implicit flag. */

public:

Expand Down
6 changes: 4 additions & 2 deletions SU2_CFD/src/fluid/CMutationTCLib.cpp
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Expand Up @@ -42,10 +42,12 @@ CMutationTCLib::CMutationTCLib(const CConfig* config, unsigned short val_nDim):
/*--- Set up inputs to define type of mixture in the Mutation++ library ---*/

/*--- Define transport model ---*/
if(Kind_TransCoeffModel == WILKE)
if(Kind_TransCoeffModel == TRANSCOEFFMODEL::WILKE)
transport_model = "Wilke";
else if (Kind_TransCoeffModel == GUPTAYOS)
else if (Kind_TransCoeffModel == TRANSCOEFFMODEL::GUPTAYOS)
transport_model = "Gupta-Yos";
else if (Kind_TransCoeffModel == TRANSCOEFFMODEL::CHAPMANN_ENSKOG)
transport_model = "Chapmann-Enskog_LDLT";

opt.setStateModel("ChemNonEqTTv");
if (frozen) opt.setMechanism("none");
Expand Down
12 changes: 6 additions & 6 deletions SU2_CFD/src/fluid/CSU2TCLib.cpp
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Expand Up @@ -1004,9 +1004,9 @@ vector<su2double>& CSU2TCLib::ComputeSpeciesEnthalpy(su2double val_T, su2double

vector<su2double>& CSU2TCLib::GetDiffusionCoeff(){

if(Kind_TransCoeffModel == WILKE)
if(Kind_TransCoeffModel == TRANSCOEFFMODEL::WILKE)
DiffusionCoeffWBE();
if(Kind_TransCoeffModel == GUPTAYOS)
if(Kind_TransCoeffModel == TRANSCOEFFMODEL::GUPTAYOS)
DiffusionCoeffGY();

return DiffusionCoeff;
Expand All @@ -1015,9 +1015,9 @@ vector<su2double>& CSU2TCLib::GetDiffusionCoeff(){

su2double CSU2TCLib::GetViscosity(){

if(Kind_TransCoeffModel == WILKE)
if(Kind_TransCoeffModel == TRANSCOEFFMODEL::WILKE)
ViscosityWBE();
if(Kind_TransCoeffModel == GUPTAYOS)
if(Kind_TransCoeffModel == TRANSCOEFFMODEL::GUPTAYOS)
ViscosityGY();

return Mu;
Expand All @@ -1026,9 +1026,9 @@ su2double CSU2TCLib::GetViscosity(){

vector<su2double>& CSU2TCLib::GetThermalConductivities(){

if(Kind_TransCoeffModel == WILKE)
if(Kind_TransCoeffModel == TRANSCOEFFMODEL::WILKE)
ThermalConductivitiesWBE();
if(Kind_TransCoeffModel == GUPTAYOS)
if(Kind_TransCoeffModel == TRANSCOEFFMODEL::GUPTAYOS)
ThermalConductivitiesGY();

return ThermalConductivities;
Expand Down
9 changes: 7 additions & 2 deletions SU2_CFD/src/solvers/CNEMOEulerSolver.cpp
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Expand Up @@ -1286,16 +1286,21 @@ void CNEMOEulerSolver::SetNondimensionalization(CConfig *config, unsigned short
if (viscous) {

switch(config->GetKind_TransCoeffModel()){
case WILKE:
case TRANSCOEFFMODEL::WILKE:
ModelTable << "Wilke-Blottner-Eucken";
NonDimTable.PrintFooter();
break;

case GUPTAYOS:
case TRANSCOEFFMODEL::GUPTAYOS:
ModelTable << "Gupta-Yos";
NonDimTable.PrintFooter();
break;

case TRANSCOEFFMODEL::CHAPMANN_ENSKOG:
ModelTable << "CHAPMANN-ENSKOG_LDLT";
NonDimTable.PrintFooter();
break;

default:
break;
}
Expand Down
55 changes: 17 additions & 38 deletions SU2_CFD/src/variables/CNEMOEulerVariable.cpp
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Expand Up @@ -43,7 +43,8 @@ CNEMOEulerVariable::CNEMOEulerVariable(su2double val_pressure,
ndim,
nvar,
config ),
Gradient_Reconstruction(config->GetReconstructionGradientRequired() ? Gradient_Aux : Gradient_Primitive) {
Gradient_Reconstruction(config->GetReconstructionGradientRequired() ? Gradient_Aux : Gradient_Primitive),
implicit(config->GetKind_TimeIntScheme_Flow() == EULER_IMPLICIT) {
Comment on lines +46 to +47
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here a little indentation more

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A little clang-format you mean? 😄


unsigned short iDim, iSpecies;

Expand Down Expand Up @@ -267,41 +268,20 @@ bool CNEMOEulerVariable::Cons2PrimVar(su2double *U, su2double *V,
V[TVE_INDEX] = T[1];

// Determine if the temperature lies within the acceptable range
if (V[T_INDEX] <= Tmin) { nonPhys = true;}
else if (V[T_INDEX] >= Tmax) { nonPhys = true;}
else if (V[T_INDEX] != V[T_INDEX] || V[TVE_INDEX] != V[TVE_INDEX]){
nonPhys = true;}
if (V[T_INDEX] <= Tmin) { nonPhys = true; return nonPhys;}
else if (V[T_INDEX] >= Tmax) { nonPhys = true; return nonPhys;}
else if (V[T_INDEX] != V[T_INDEX]){ nonPhys = true; return nonPhys;}
Comment on lines +271 to +273
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Here I would have gone with sth like

if ((V[T_INDEX] <= Tmin) || condition2 || condition3) {
  nonPhys = true; return nonPhys;
}

The same below for Tve

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Thanks @TobiKattmann, I'll address your comments in #1347


/*--- Vibrational-Electronic Temperature ---*/
vector<su2double> eves_min = fluidmodel->ComputeSpeciesEve(Tvemin);
vector<su2double> eves_max = fluidmodel->ComputeSpeciesEve(Tvemax);

// Check for non-physical solutions
if (!monoatomic){
su2double rhoEve_min = 0.0;
su2double rhoEve_max = 0.0;
for (iSpecies = 0; iSpecies < nSpecies; iSpecies++) {
rhoEve_min += U[iSpecies] * eves_min[iSpecies];
rhoEve_max += U[iSpecies] * eves_max[iSpecies];
}

if (rhoEve < rhoEve_min) {

nonPhys = true;
V[TVE_INDEX] = Tvemin;
U[nSpecies+nDim+1] = rhoEve_min;
} else if (rhoEve > rhoEve_max) {
nonPhys = true;
V[TVE_INDEX] = Tvemax;
U[nSpecies+nDim+1] = rhoEve_max;
}
} else {
//TODO: can e-modes/vibe modes be active?
V[TVE_INDEX] = Tve_Freestream;
if (V[TVE_INDEX] <= Tvemin) { nonPhys = true; return nonPhys;}
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else if (V[TVE_INDEX] >= Tvemax) { nonPhys = true; return nonPhys;}
else if (V[TVE_INDEX] != V[TVE_INDEX]){ nonPhys = true; return nonPhys;}
}
else {V[TVE_INDEX] = Tve_Freestream;}

// Determine other properties of the mixture at the current state
fluidmodel->SetTDStateRhosTTv(rhos, V[T_INDEX], V[TVE_INDEX]);

const auto& cvves = fluidmodel->ComputeSpeciesCvVibEle();
vector<su2double> eves = fluidmodel->ComputeSpeciesEve(V[TVE_INDEX]);

Expand All @@ -310,11 +290,8 @@ bool CNEMOEulerVariable::Cons2PrimVar(su2double *U, su2double *V,
val_Cvves[iSpecies] = cvves[iSpecies];
}

su2double rhoCvtr = fluidmodel->ComputerhoCvtr();
su2double rhoCvve = fluidmodel->ComputerhoCvve();

V[RHOCVTR_INDEX] = rhoCvtr;
V[RHOCVVE_INDEX] = rhoCvve;
V[RHOCVTR_INDEX] = fluidmodel->ComputerhoCvtr();
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Nice!

V[RHOCVVE_INDEX] = fluidmodel->ComputerhoCvve();

/*--- Pressure ---*/
V[P_INDEX] = fluidmodel->ComputePressure();
Expand All @@ -325,9 +302,11 @@ bool CNEMOEulerVariable::Cons2PrimVar(su2double *U, su2double *V,
}

/*--- Partial derivatives of pressure and temperature ---*/
fluidmodel->ComputedPdU (V, eves, val_dPdU );
fluidmodel->ComputedTdU (V, val_dTdU );
fluidmodel->ComputedTvedU(V, eves, val_dTvedU);
if(implicit){
fluidmodel->ComputedPdU (V, eves, val_dPdU );
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These may be required for some explicit schemes/viscous

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The rest of the code code seems okay, going to take a further look to see which schemes and routines use those quantities

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If in doubt and the computations are not expensive...

fluidmodel->ComputedTdU (V, val_dTdU );
fluidmodel->ComputedTvedU(V, eves, val_dTvedU);
}

/*--- Sound speed ---*/
V[A_INDEX] = fluidmodel->ComputeSoundSpeed();
Expand Down
6 changes: 6 additions & 0 deletions config_template.cfg
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Expand Up @@ -1255,6 +1255,12 @@ TIME_DISCRE_ADJTURB= EULER_IMPLICIT
% Reduction factor of the CFL coefficient in the adjoint turbulent problem
CFL_REDUCTION_ADJTURB= 0.01


% -------------------- NEMO NUMERICAL METHOD DEFINITION -----------------------%
%
% Mixture transport properties (WILKE,GUPTA-YOS,CHAPMANN-ENSKOG)
TRANSPORT_COEFF_MODEL = WILKE

% ----------------------- GEOMETRY EVALUATION PARAMETERS ----------------------%
%
% Marker(s) of the surface where geometrical based function will be evaluated
Expand Down