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Merged
pkuLmq merged 2 commits into from
Jun 26, 2025
Merged

Improve Initialization in dfChemistryModel #563

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a8b83fc
Calling syncState() on Cantera Reactor in dfChemistryModel to avoid r…
xiao312 Jun 24, 2025
f5f6eba
Bug fix
xiao312 Jun 25, 2025
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28 changes: 19 additions & 9 deletions src/dfChemistryModel/dfChemistryModel.C
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Original file line number Diff line number Diff line change
Expand Up @@ -336,6 +336,14 @@ Foam::dfChemistryModel<ThermoType>::dfChemistryModel
{
hc_[i] = CanteraGas_->Hf298SS(i)/CanteraGas_->molecularWeight(i);
}

react_ = std::make_unique<Cantera::Reactor>();
react_->setEnergy(0);
react_->insert(mixture_.CanteraSolution());

sim_ = std::make_unique<Cantera::ReactorNet>();
sim_->addReactor(*react_);
setNumerics(*sim_);
}


Expand Down Expand Up @@ -824,7 +832,7 @@ void Foam::dfChemistryModel<ThermoType>::solveSingle
clockTime time;
time.timeIncrement();

Cantera::Reactor react;
// Cantera::Reactor react;
const scalar Ti = problem.Ti;
const scalar pi = problem.pi;
const scalar rhoi = problem.rhoi;
Expand All @@ -833,16 +841,18 @@ void Foam::dfChemistryModel<ThermoType>::solveSingle

mixture_.setState_TPY(Ti, pi, yPre_.begin());

react.insert(mixture_.CanteraSolution());
// keep T const before and after sim.advance. this will give you a little improvement
react.setEnergy(0);
Cantera::ReactorNet sim;
sim.addReactor(react);
setNumerics(sim);
// react.insert(mixture_.CanteraSolution());
// // keep T const before and after sim.advance. this will give you a little improvement
// react.setEnergy(0);
// Cantera::ReactorNet sim;
// sim.addReactor(react);
// setNumerics(sim);

sim.advance(problem.deltaT);
react_->syncState();
sim_->advance(problem.deltaT);

CanteraGas_->getMassFractions(yTemp_.begin());
sim_->setInitialTime(0.0);

for (int i=0; i<mixture_.nSpecies(); i++)
{
Expand Down Expand Up @@ -1176,4 +1186,4 @@ Foam::scalar Foam::dfChemistryModel<ThermoType>::solve_CVODE
#include "pytorchFunctions.H"
#endif

// ************************************************************************* //
// ************************************************************************* //
5 changes: 4 additions & 1 deletion src/dfChemistryModel/dfChemistryModel.H
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Expand Up @@ -94,6 +94,9 @@ public IOdictionary
CanteraMixture& mixture_;
std::shared_ptr<Cantera::ThermoPhase> CanteraGas_;
std::shared_ptr<Cantera::Kinetics> CanteraKinetics_;
std::unique_ptr<Cantera::Reactor> react_;
std::unique_ptr<Cantera::ReactorNet> sim_;

const fvMesh& mesh_;
Switch chemistry_;

Expand Down Expand Up @@ -388,4 +391,4 @@ public:

#endif

// ************************************************************************* //
// ************************************************************************* //