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https://develop.openfoam.com/Development/openfoam.git
synced 2025-11-28 03:28:01 +00:00
chemistryModel: Remove support for the sequential solver and rationalise EulerImplicit
This commit is contained in:
Henry
@ -154,70 +154,6 @@ Foam::scalar Foam::chemistryModel<CompType, ThermoType>::omegaI
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}
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template<class CompType, class ThermoType>
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void Foam::chemistryModel<CompType, ThermoType>::updateConcsInReactionI
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(
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const label index,
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const scalar dt,
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const scalar omeg,
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const scalar p,
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const scalar T,
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scalarField& c
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) const
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{
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// update species
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const Reaction<ThermoType>& R = reactions_[index];
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forAll(R.lhs(), s)
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{
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label si = R.lhs()[s].index;
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scalar sl = R.lhs()[s].stoichCoeff;
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c[si] -= dt*sl*omeg;
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c[si] = max(0.0, c[si]);
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}
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forAll(R.rhs(), s)
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{
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label si = R.rhs()[s].index;
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scalar sr = R.rhs()[s].stoichCoeff;
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c[si] += dt*sr*omeg;
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c[si] = max(0.0, c[si]);
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}
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}
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template<class CompType, class ThermoType>
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void Foam::chemistryModel<CompType, ThermoType>::updateRRInReactionI
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(
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const label index,
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const scalar pr,
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const scalar pf,
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const scalar corr,
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const label lRef,
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const label rRef,
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const scalar p,
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const scalar T,
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simpleMatrix<scalar>& RR
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) const
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{
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const Reaction<ThermoType>& R = reactions_[index];
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forAll(R.lhs(), s)
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{
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label si = R.lhs()[s].index;
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scalar sl = R.lhs()[s].stoichCoeff;
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RR[si][rRef] -= sl*pr*corr;
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RR[si][lRef] += sl*pf*corr;
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}
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forAll(R.rhs(), s)
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{
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label si = R.rhs()[s].index;
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scalar sr = R.rhs()[s].stoichCoeff;
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RR[si][lRef] -= sr*pf*corr;
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RR[si][rRef] += sr*pr*corr;
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}
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}
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template<class CompType, class ThermoType>
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Foam::scalar Foam::chemistryModel<CompType, ThermoType>::omega
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(
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@ -513,7 +449,7 @@ void Foam::chemistryModel<CompType, ThermoType>::jacobian
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}
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}
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// calculate the dcdT elements numerically
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// Calculate the dcdT elements numerically
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const scalar delta = 1.0e-3;
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const scalarField dcdT0(omega(c2, T - delta, p));
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const scalarField dcdT1(omega(c2, T + delta, p));
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@ -522,7 +458,6 @@ void Foam::chemistryModel<CompType, ThermoType>::jacobian
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{
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dfdc[i][nSpecie()] = 0.5*(dcdT1[i] - dcdT0[i])/delta;
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}
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}
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@ -182,32 +182,6 @@ public:
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//- Calculates the reaction rates
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virtual void calculate();
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//- Update concentrations in reaction i given dt and reaction rate omega
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// used by sequential solver
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void updateConcsInReactionI
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(
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const label i,
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const scalar dt,
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const scalar omega,
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const scalar p,
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const scalar T,
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scalarField& c
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) const;
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//- Update matrix RR for reaction i. Used by EulerImplicit
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void updateRRInReactionI
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(
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const label i,
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const scalar pr,
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const scalar pf,
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const scalar corr,
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const label lRef,
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const label rRef,
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const scalar p,
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const scalar T,
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simpleMatrix<scalar>& RR
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) const;
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// Chemistry model functions (overriding abstract functions in
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// basicChemistryModel.H)
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@ -52,6 +52,41 @@ Foam::EulerImplicit<ChemistryModel>::~EulerImplicit()
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// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
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template<class ChemistryModel>
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void Foam::EulerImplicit<ChemistryModel>::updateRRInReactionI
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(
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const label index,
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const scalar pr,
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const scalar pf,
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const scalar corr,
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const label lRef,
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const label rRef,
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const scalar p,
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const scalar T,
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simpleMatrix<scalar>& RR
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) const
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{
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const Reaction<typename ChemistryModel::thermoType>& R =
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this->reactions_[index];
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forAll(R.lhs(), s)
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{
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label si = R.lhs()[s].index;
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scalar sl = R.lhs()[s].stoichCoeff;
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RR[si][rRef] -= sl*pr*corr;
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RR[si][lRef] += sl*pf*corr;
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}
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forAll(R.rhs(), s)
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{
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label si = R.rhs()[s].index;
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scalar sr = R.rhs()[s].stoichCoeff;
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RR[si][lRef] -= sr*pf*corr;
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RR[si][rRef] += sr*pr*corr;
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}
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}
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template<class ChemistryModel>
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void Foam::EulerImplicit<ChemistryModel>::solve
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(
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@ -62,8 +97,6 @@ void Foam::EulerImplicit<ChemistryModel>::solve
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scalar& subDeltaT
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) const
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{
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deltaT = min(deltaT, subDeltaT);
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const label nSpecie = this->nSpecie();
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simpleMatrix<scalar> RR(nSpecie, 0, 0);
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@ -84,10 +117,7 @@ void Foam::EulerImplicit<ChemistryModel>::solve
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}
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scalar ha = mixture.Ha(p, T);
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for (label i=0; i<nSpecie; i++)
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{
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RR.source()[i] = c[i]/deltaT;
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}
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scalar deltaTEst = min(deltaT, subDeltaT);
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forAll(this->reactions(), i)
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{
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@ -101,24 +131,54 @@ void Foam::EulerImplicit<ChemistryModel>::solve
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{
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if (omegai < 0.0)
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{
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corr = 1.0/(1.0 + pr*deltaT);
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corr = 1.0/(1.0 + pr*deltaTEst);
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}
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else
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{
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corr = 1.0/(1.0 + pf*deltaT);
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corr = 1.0/(1.0 + pf*deltaTEst);
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}
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}
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this->updateRRInReactionI(i, pr, pf, corr, lRef, rRef, p, T, RR);
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updateRRInReactionI(i, pr, pf, corr, lRef, rRef, p, T, RR);
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}
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// Calculate the stable/accurate time-step
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scalar tMin = GREAT;
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for (label i=0; i<nSpecie; i++)
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{
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RR[i][i] += 1.0/deltaT;
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scalar d = 0;
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for (label j=0; j<nSpecie; j++)
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{
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d -= RR[i][j]*c[j];
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}
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if (d < -SMALL)
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{
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tMin = min(tMin, -(c[i] + SMALL)/d);
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}
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else
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{
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d = max(d, SMALL);
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scalar cm = max(cTot - c[i], 1.0e-5);
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tMin = min(tMin, cm/d);
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}
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}
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subDeltaT = cTauChem_*tMin;
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deltaT = min(deltaT, subDeltaT);
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// Add the diagonal and source contributions from the time-derivative
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for (label i=0; i<nSpecie; i++)
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{
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RR[i][i] += 1.0/deltaT;
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RR.source()[i] = c[i]/deltaT;
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}
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// Solve for the new composition
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c = RR.LUsolve();
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// Limit the composition
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for (label i=0; i<nSpecie; i++)
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{
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c[i] = max(0.0, c[i]);
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@ -133,39 +193,14 @@ void Foam::EulerImplicit<ChemistryModel>::solve
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}
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T = mixture.THa(ha, p, T);
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// Estimate the next time step
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scalar tMin = GREAT;
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const label nEqns = this->nEqns();
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/*
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for (label i=0; i<nSpecie; i++)
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{
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cTp_[i] = c[i];
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}
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cTp_[nSpecie] = T;
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cTp_[nSpecie+1] = p;
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scalarField dcdt(nEqns, 0.0);
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this->derivatives(0.0, cTp_, dcdt);
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const scalar sumC = sum(c);
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for (label i=0; i<nSpecie; i++)
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{
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scalar d = dcdt[i];
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if (d < -SMALL)
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{
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tMin = min(tMin, -(c[i] + SMALL)/d);
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}
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else
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{
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d = max(d, SMALL);
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scalar cm = max(sumC - c[i], 1.0e-5);
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tMin = min(tMin, cm/d);
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}
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}
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subDeltaT = cTauChem_*tMin;
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*/
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}
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@ -87,6 +87,19 @@ public:
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// Member Functions
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void updateRRInReactionI
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(
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const label index,
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const scalar pr,
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const scalar pf,
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const scalar corr,
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const label lRef,
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const label rRef,
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const scalar p,
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const scalar T,
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simpleMatrix<scalar>& RR
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) const;
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//- Update the concentrations and return the chemical time
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virtual void solve
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(
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@ -31,7 +31,6 @@ License
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#include "chemistryModel.H"
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#include "noChemistrySolver.H"
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#include "sequential.H"
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#include "EulerImplicit.H"
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#include "ode.H"
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@ -79,13 +78,6 @@ License
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CompChemModel, \
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Thermo \
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); \
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\
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makeChemistrySolverType \
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( \
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sequential, \
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CompChemModel, \
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Thermo \
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);
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// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
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@ -1,118 +0,0 @@
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/*---------------------------------------------------------------------------*\
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========= |
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\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
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\\ / O peration |
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\\ / A nd | Copyright (C) 2011-2013 OpenFOAM Foundation
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\\/ M anipulation |
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-------------------------------------------------------------------------------
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License
|
||||
This file is part of OpenFOAM.
|
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|
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OpenFOAM is free software: you can redistribute it and/or modify it
|
||||
under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation, either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
OpenFOAM 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 General Public License
|
||||
for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
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\*---------------------------------------------------------------------------*/
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#include "sequential.H"
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#include "addToRunTimeSelectionTable.H"
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// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
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template<class ChemistryModel>
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Foam::sequential<ChemistryModel>::sequential
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(
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const fvMesh& mesh
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)
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:
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chemistrySolver<ChemistryModel>(mesh),
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coeffsDict_(this->subDict("sequentialCoeffs")),
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cTauChem_(readScalar(coeffsDict_.lookup("cTauChem"))),
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eqRateLimiter_(coeffsDict_.lookup("equilibriumRateLimiter"))
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{}
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// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * //
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template<class ChemistryModel>
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Foam::sequential<ChemistryModel>::~sequential()
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{}
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// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
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template<class ChemistryModel>
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void Foam::sequential<ChemistryModel>::solve
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(
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scalarField& c,
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scalar& T,
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scalar& p,
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scalar& deltaT,
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scalar& subDeltaT
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) const
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{
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deltaT = min(deltaT, subDeltaT);
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const label nSpecie = this->nSpecie();
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// Calculate the absolute enthalpy
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scalar cTot = sum(c);
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typename ChemistryModel::thermoType mixture
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(
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(c[0]/cTot)*this->specieThermo_[0]
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);
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for (label i=1; i<nSpecie; i++)
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{
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mixture += (c[i]/cTot)*this->specieThermo_[i];
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}
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scalar ha = mixture.Ha(p, T);
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scalar tChemInv = SMALL;
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|
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forAll(this->reactions(), i)
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{
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scalar pf, cf, pb, cb;
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label lRef, rRef;
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|
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scalar omega = this->omegaI(i, c, T, p, pf, cf, lRef, pb, cb, rRef);
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|
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if (eqRateLimiter_)
|
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{
|
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if (omega < 0.0)
|
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{
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omega /= 1.0 + pb*deltaT;
|
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}
|
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else
|
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{
|
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omega /= 1.0 + pf*deltaT;
|
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}
|
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}
|
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|
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tChemInv = max(tChemInv, mag(omega));
|
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|
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this->updateConcsInReactionI(i, deltaT, omega, p, T, c);
|
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}
|
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|
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// Update the temperature
|
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cTot = sum(c);
|
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mixture = (c[0]/cTot)*this->specieThermo_[0];
|
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for (label i=1; i<nSpecie; i++)
|
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{
|
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mixture += (c[i]/cTot)*this->specieThermo_[i];
|
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}
|
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T = mixture.THa(ha, p, T);
|
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|
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subDeltaT = cTauChem_/tChemInv;
|
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}
|
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|
||||
|
||||
// ************************************************************************* //
|
||||
@ -1,112 +0,0 @@
|
||||
/*---------------------------------------------------------------------------*\
|
||||
========= |
|
||||
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
|
||||
\\ / O peration |
|
||||
\\ / A nd | Copyright (C) 2011-2013 OpenFOAM Foundation
|
||||
\\/ M anipulation |
|
||||
-------------------------------------------------------------------------------
|
||||
License
|
||||
This file is part of OpenFOAM.
|
||||
|
||||
OpenFOAM is free software: you can redistribute it and/or modify it
|
||||
under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation, either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
OpenFOAM 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 General Public License
|
||||
for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
|
||||
|
||||
Class
|
||||
Foam::sequential
|
||||
|
||||
Description
|
||||
Foam::sequential
|
||||
|
||||
SourceFiles
|
||||
sequential.C
|
||||
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
#ifndef sequential_H
|
||||
#define sequential_H
|
||||
|
||||
#include "chemistrySolver.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
namespace Foam
|
||||
{
|
||||
|
||||
/*---------------------------------------------------------------------------*\
|
||||
Class sequential Declaration
|
||||
\*---------------------------------------------------------------------------*/
|
||||
|
||||
template<class ChemistryModel>
|
||||
class sequential
|
||||
:
|
||||
public chemistrySolver<ChemistryModel>
|
||||
{
|
||||
// Private data
|
||||
|
||||
//- Coefficients dictionary
|
||||
dictionary coeffsDict_;
|
||||
|
||||
// Model constants
|
||||
|
||||
//- Chemistry time scale
|
||||
scalar cTauChem_;
|
||||
|
||||
//- Equilibrium rate limiter flag (on/off)
|
||||
Switch eqRateLimiter_;
|
||||
|
||||
|
||||
public:
|
||||
|
||||
//- Runtime type information
|
||||
TypeName("sequential");
|
||||
|
||||
|
||||
// Constructors
|
||||
|
||||
//- Construct from mesh
|
||||
sequential(const fvMesh& mesh);
|
||||
|
||||
|
||||
//- Destructor
|
||||
virtual ~sequential();
|
||||
|
||||
|
||||
// Member Functions
|
||||
|
||||
//- Update the concentrations and return the chemical time
|
||||
virtual void solve
|
||||
(
|
||||
scalarField& c,
|
||||
scalar& T,
|
||||
scalar& p,
|
||||
scalar& deltaT,
|
||||
scalar& subDeltaT
|
||||
) const;
|
||||
};
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
} // End namespace Foam
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#ifdef NoRepository
|
||||
# include "sequential.C"
|
||||
#endif
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
#endif
|
||||
|
||||
// ************************************************************************* //
|
||||
@ -512,70 +512,6 @@ calculate()
|
||||
}
|
||||
|
||||
|
||||
template<class CompType, class SolidThermo, class GasThermo>
|
||||
void Foam::pyrolysisChemistryModel<CompType, SolidThermo, GasThermo>::
|
||||
updateConcsInReactionI
|
||||
(
|
||||
const label index,
|
||||
const scalar dt,
|
||||
const scalar omeg,
|
||||
const scalar p,
|
||||
const scalar T,
|
||||
scalarField& c
|
||||
) const
|
||||
{
|
||||
// update species
|
||||
const Reaction<SolidThermo>& R = this->reactions_[index];
|
||||
scalar rhoL = 0.0;
|
||||
forAll(R.lhs(), s)
|
||||
{
|
||||
label si = R.lhs()[s].index;
|
||||
rhoL = this->solidThermo_[si].rho(p, T);
|
||||
c[si] -= dt*omeg;
|
||||
c[si] = max(0.0, c[si]);
|
||||
}
|
||||
|
||||
scalar sr = 0.0;
|
||||
forAll(R.rhs(), s)
|
||||
{
|
||||
label si = R.rhs()[s].index;
|
||||
const scalar rhoR = this->solidThermo_[si].rho(p, T);
|
||||
sr = rhoR/rhoL;
|
||||
c[si] += dt*sr*omeg;
|
||||
c[si] = max(0.0, c[si]);
|
||||
}
|
||||
|
||||
forAll(R.grhs(), g)
|
||||
{
|
||||
label gi = R.grhs()[g].index;
|
||||
c[gi + this->nSolids_] += (1.0 - sr)*omeg*dt;
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
template<class CompType, class SolidThermo, class GasThermo>
|
||||
void Foam::pyrolysisChemistryModel<CompType, SolidThermo, GasThermo>::
|
||||
updateRRInReactionI
|
||||
(
|
||||
const label index,
|
||||
const scalar pr,
|
||||
const scalar pf,
|
||||
const scalar corr,
|
||||
const label lRef,
|
||||
const label rRef,
|
||||
const scalar p,
|
||||
const scalar T,
|
||||
simpleMatrix<scalar>& RR
|
||||
) const
|
||||
{
|
||||
notImplemented
|
||||
(
|
||||
"void Foam::pyrolysisChemistryModel<CompType, SolidThermo,GasThermo>::"
|
||||
"updateRRInReactionI"
|
||||
);
|
||||
}
|
||||
|
||||
|
||||
template<class CompType, class SolidThermo, class GasThermo>
|
||||
Foam::scalar
|
||||
Foam::pyrolysisChemistryModel<CompType, SolidThermo, GasThermo>::solve
|
||||
|
||||
@ -176,34 +176,6 @@ public:
|
||||
//- Calculates the reaction rates
|
||||
virtual void calculate();
|
||||
|
||||
//- Update concentrations in reaction i given dt and reaction rate
|
||||
// omega used by sequential solver
|
||||
virtual void updateConcsInReactionI
|
||||
(
|
||||
const label i,
|
||||
const scalar dt,
|
||||
const scalar omega,
|
||||
const scalar p,
|
||||
const scalar T,
|
||||
scalarField& c
|
||||
) const;
|
||||
|
||||
|
||||
//- Update matrix RR for reaction i. Used by EulerImplicit
|
||||
// (Not implemented)
|
||||
virtual void updateRRInReactionI
|
||||
(
|
||||
const label i,
|
||||
const scalar pr,
|
||||
const scalar pf,
|
||||
const scalar corr,
|
||||
const label lRef,
|
||||
const label rRef,
|
||||
const scalar p,
|
||||
const scalar T,
|
||||
simpleMatrix<scalar>& RR
|
||||
) const;
|
||||
|
||||
|
||||
// Chemistry model functions
|
||||
|
||||
|
||||
@ -175,34 +175,6 @@ public:
|
||||
virtual void calculate() = 0;
|
||||
|
||||
|
||||
//- Update concentrations in reaction i given dt and reaction rate
|
||||
// omega used by sequential solver
|
||||
virtual void updateConcsInReactionI
|
||||
(
|
||||
const label i,
|
||||
const scalar dt,
|
||||
const scalar omega,
|
||||
const scalar p,
|
||||
const scalar T,
|
||||
scalarField& c
|
||||
) const = 0;
|
||||
|
||||
|
||||
//- Update matrix RR for reaction i. Used by EulerImplicit
|
||||
virtual void updateRRInReactionI
|
||||
(
|
||||
const label i,
|
||||
const scalar pr,
|
||||
const scalar pf,
|
||||
const scalar corr,
|
||||
const label lRef,
|
||||
const label rRef,
|
||||
const scalar p,
|
||||
const scalar T,
|
||||
simpleMatrix<scalar>& RR
|
||||
) const = 0;
|
||||
|
||||
|
||||
// Solid Chemistry model functions
|
||||
|
||||
//- Return const access to the chemical source terms for solids
|
||||
|
||||
@ -34,7 +34,6 @@ Description
|
||||
|
||||
#include "noChemistrySolver.H"
|
||||
#include "EulerImplicit.H"
|
||||
#include "sequential.H"
|
||||
#include "ode.H"
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
@ -84,15 +83,7 @@ namespace Foam
|
||||
SThermo, \
|
||||
GThermo \
|
||||
); \
|
||||
\
|
||||
makeSolidChemistrySolverType \
|
||||
( \
|
||||
sequential, \
|
||||
SolidChem, \
|
||||
Comp, \
|
||||
SThermo, \
|
||||
GThermo \
|
||||
);
|
||||
|
||||
|
||||
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
|
||||
|
||||
|
||||
@ -25,14 +25,9 @@ chemistry on;
|
||||
|
||||
initialChemicalTimeStep 1e-07;
|
||||
|
||||
sequentialCoeffs
|
||||
{
|
||||
cTauChem 0.001;
|
||||
}
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 0.05;
|
||||
cTauChem 1;
|
||||
equilibriumRateLimiter off;
|
||||
}
|
||||
|
||||
|
||||
@ -23,7 +23,13 @@ chemistryType
|
||||
|
||||
chemistry on;
|
||||
|
||||
initialChemicalTimeStep 1e-10;
|
||||
initialChemicalTimeStep 1e-6;
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 1;
|
||||
equilibriumRateLimiter off;
|
||||
}
|
||||
|
||||
odeCoeffs
|
||||
{
|
||||
|
||||
@ -25,11 +25,6 @@ chemistry on;
|
||||
|
||||
initialChemicalTimeStep 1e-07;
|
||||
|
||||
sequentialCoeffs
|
||||
{
|
||||
cTauChem 0.05;
|
||||
}
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 1;
|
||||
|
||||
@ -25,12 +25,6 @@ chemistry on;
|
||||
|
||||
initialChemicalTimeStep 1e-07;
|
||||
|
||||
sequentialCoeffs
|
||||
{
|
||||
cTauChem 0.001;
|
||||
equilibriumRateLimiter off;
|
||||
}
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 0.05;
|
||||
|
||||
@ -25,12 +25,6 @@ chemistry off;
|
||||
|
||||
initialChemicalTimeStep 1e-07;
|
||||
|
||||
sequentialCoeffs
|
||||
{
|
||||
cTauChem 0.001;
|
||||
equilibriumRateLimiter off;
|
||||
}
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 0.05;
|
||||
|
||||
@ -25,12 +25,6 @@ chemistry off;
|
||||
|
||||
initialChemicalTimeStep 1e-07;
|
||||
|
||||
sequentialCoeffs
|
||||
{
|
||||
cTauChem 0.001;
|
||||
equilibriumRateLimiter off;
|
||||
}
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 0.05;
|
||||
|
||||
@ -25,12 +25,6 @@ chemistry off;
|
||||
|
||||
initialChemicalTimeStep 1e-07;
|
||||
|
||||
sequentialCoeffs
|
||||
{
|
||||
cTauChem 0.001;
|
||||
equilibriumRateLimiter off;
|
||||
}
|
||||
|
||||
EulerImplicitCoeffs
|
||||
{
|
||||
cTauChem 0.05;
|
||||
|
||||
Reference in New Issue
Block a user