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chemistryModel: rewrite main solver loop and update chemistrySolvers

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accordingly to reuse the estimated sub-time-step more effectively
This commit is contained in:
Henry
2013-10-01 17:58:26 +01:00
parent 2db9dec815
commit 131f1daa61
19 changed files with 178 additions and 152 deletions
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54
src/thermophysicalModels/chemistryModel/chemistryModel/chemistryModel/chemistryModel.C
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@ -514,7 +514,7 @@ void Foam::chemistryModel<CompType, ThermoType>::jacobian
}
// calculate the dcdT elements numerically
const scalar delta = 1.0e-8;
const scalar delta = 1.0e-3;
const scalarField dcdT0(omega(c2, T - delta, p));
const scalarField dcdT1(omega(c2, T + delta, p));
@ -772,9 +772,6 @@ Foam::scalar Foam::chemistryModel<CompType, ThermoType>::solve
this->thermo().rho()
);
tmp<volScalarField> thc = this->thermo().hc();
const scalarField& hc = thc();
const scalarField& he = this->thermo().he();
const scalarField& T = this->thermo().T();
const scalarField& p = this->thermo().p();
@ -784,8 +781,7 @@ Foam::scalar Foam::chemistryModel<CompType, ThermoType>::solve
forAll(rho, celli)
{
const scalar rhoi = rho[celli];
const scalar hi = he[celli] + hc[celli];
const scalar pi = p[celli];
scalar pi = p[celli];
scalar Ti = T[celli];
for (label i=0; i<nSpecie_; i++)
@ -794,32 +790,18 @@ Foam::scalar Foam::chemistryModel<CompType, ThermoType>::solve
c0[i] = c[i];
}
// initialise timing parameters
scalar t = 0;
// Initialise time progress
scalar timeLeft = deltaT[celli];
scalar tauC = this->deltaTChem_[celli];
scalar dt = min(timeLeft, tauC);
// calculate the chemical source terms
// Calculate the chemical source terms
while (timeLeft > SMALL)
{
tauC = this->solve(c, Ti, pi, t, dt);
t += dt;
// update the temperature
const scalar cTot = sum(c);
ThermoType mixture((c[0]/cTot)*specieThermo_[0]);
for (label i=1; i<nSpecie_; i++)
{
mixture += (c[i]/cTot)*specieThermo_[i];
}
Ti = mixture.THa(hi, pi, Ti);
scalar dt = timeLeft;
this->solve(c, Ti, pi, dt, this->deltaTChem_[celli]);
timeLeft -= dt;
this->deltaTChem_[celli] = tauC;
dt = max(SMALL, min(timeLeft, tauC));
}
deltaTMin = min(tauC, deltaTMin);
deltaTMin = min(this->deltaTChem_[celli], deltaTMin);
for (label i=0; i<nSpecie_; i++)
{
@ -857,13 +839,13 @@ Foam::scalar Foam::chemistryModel<CompType, ThermoType>::solve
template<class CompType, class ThermoType>
Foam::scalar Foam::chemistryModel<CompType, ThermoType>::solve
void Foam::chemistryModel<CompType, ThermoType>::solve
(
scalarField &c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const
{
notImplemented
@ -871,14 +853,12 @@ Foam::scalar Foam::chemistryModel<CompType, ThermoType>::solve
"chemistryModel::solve"
"("
"scalarField&, "
"const scalar, "
"const scalar, "
"const scalar, "
"const scalar"
"scalar&, "
"scalar&, "
"scalar&, "
"scalar&"
") const"
);
return (0);
}

12
src/thermophysicalModels/chemistryModel/chemistryModel/chemistryModel/chemistryModel.H
View File

@ -78,6 +78,8 @@ class chemistryModel
protected:
typedef ThermoType thermoType;
// Private data
//- Reference to the field of specie mass fractions
@ -260,13 +262,13 @@ public:
scalarSquareMatrix& dfdc
) const;
virtual scalar solve
virtual void solve
(
scalarField &c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const;
};

62
src/thermophysicalModels/chemistryModel/chemistrySolver/EulerImplicit/EulerImplicit.C
View File

@ -38,7 +38,8 @@ Foam::EulerImplicit<ChemistryModel>::EulerImplicit
chemistrySolver<ChemistryModel>(mesh),
coeffsDict_(this->subDict("EulerImplicitCoeffs")),
cTauChem_(readScalar(coeffsDict_.lookup("cTauChem"))),
eqRateLimiter_(coeffsDict_.lookup("equilibriumRateLimiter"))
eqRateLimiter_(coeffsDict_.lookup("equilibriumRateLimiter")),
cTp_(this->nEqns())
{}
@ -52,17 +53,16 @@ Foam::EulerImplicit<ChemistryModel>::~EulerImplicit()
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
template<class ChemistryModel>
Foam::scalar Foam::EulerImplicit<ChemistryModel>::solve
void Foam::EulerImplicit<ChemistryModel>::solve
(
scalarField& c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const
{
scalar pf, cf, pr, cr;
label lRef, rRef;
deltaT = min(deltaT, subDeltaT);
const label nSpecie = this->nSpecie();
simpleMatrix<scalar> RR(nSpecie, 0, 0);
@ -72,13 +72,28 @@ Foam::scalar Foam::EulerImplicit<ChemistryModel>::solve
c[i] = max(0.0, c[i]);
}
// Calculate the absolute enthalpy
scalar cTot = sum(c);
typename ChemistryModel::thermoType mixture
(
(c[0]/cTot)*this->specieThermo_[0]
);
for (label i=1; i<nSpecie; i++)
{
mixture += (c[i]/cTot)*this->specieThermo_[i];
}
scalar ha = mixture.Ha(p, T);
for (label i=0; i<nSpecie; i++)
{
RR.source()[i] = c[i]/dt;
RR.source()[i] = c[i]/deltaT;
}
forAll(this->reactions(), i)
{
scalar pf, cf, pr, cr;
label lRef, rRef;
scalar omegai = this->omegaI(i, c, T, p, pf, cf, lRef, pr, cr, rRef);
scalar corr = 1.0;
@ -86,11 +101,11 @@ Foam::scalar Foam::EulerImplicit<ChemistryModel>::solve
{
if (omegai < 0.0)
{
corr = 1.0/(1.0 + pr*dt);
corr = 1.0/(1.0 + pr*deltaT);
}
else
{
corr = 1.0/(1.0 + pf*dt);
corr = 1.0/(1.0 + pf*deltaT);
}
}
@ -100,7 +115,7 @@ Foam::scalar Foam::EulerImplicit<ChemistryModel>::solve
for (label i=0; i<nSpecie; i++)
{
RR[i][i] += 1.0/dt;
RR[i][i] += 1.0/deltaT;
}
c = RR.LUsolve();
@ -109,26 +124,35 @@ Foam::scalar Foam::EulerImplicit<ChemistryModel>::solve
c[i] = max(0.0, c[i]);
}
// estimate the next time step
// Update the temperature
cTot = sum(c);
mixture = (c[0]/cTot)*this->specieThermo_[0];
for (label i=1; i<nSpecie; i++)
{
mixture += (c[i]/cTot)*this->specieThermo_[i];
}
T = mixture.THa(ha, p, T);
// Estimate the next time step
scalar tMin = GREAT;
const label nEqns = this->nEqns();
scalarField c1(nEqns, 0.0);
for (label i=0; i<nSpecie; i++)
{
c1[i] = c[i];
cTp_[i] = c[i];
}
c1[nSpecie] = T;
c1[nSpecie+1] = p;
cTp_[nSpecie] = T;
cTp_[nSpecie+1] = p;
scalarField dcdt(nEqns, 0.0);
this->derivatives(0.0, c1, dcdt);
this->derivatives(0.0, cTp_, dcdt);
const scalar sumC = sum(c);
for (label i=0; i<nSpecie; i++)
{
scalar d = dcdt[i];
if (d < -SMALL)
{
tMin = min(tMin, -(c[i] + SMALL)/d);
@ -141,7 +165,7 @@ Foam::scalar Foam::EulerImplicit<ChemistryModel>::solve
}
}
return cTauChem_*tMin;
subDeltaT = cTauChem_*tMin;
}

13
src/thermophysicalModels/chemistryModel/chemistrySolver/EulerImplicit/EulerImplicit.H
View File

@ -65,6 +65,9 @@ class EulerImplicit
//- Equilibrium rate limiter flag (on/off)
Switch eqRateLimiter_;
// Solver data
mutable scalarField cTp_;
public:
@ -85,13 +88,13 @@ public:
// Member Functions
//- Update the concentrations and return the chemical time
virtual scalar solve
virtual void solve
(
scalarField& c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const;
};

10
src/thermophysicalModels/chemistryModel/chemistrySolver/chemistrySolver/chemistrySolver.H
View File

@ -69,13 +69,13 @@ public:
// Member Functions
//- Update the concentrations and return the chemical time
virtual scalar solve
virtual void solve
(
scalarField &c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const = 0;
};

2
src/thermophysicalModels/chemistryModel/chemistrySolver/chemistrySolver/makeChemistrySolverTypes.H
View File

@ -31,9 +31,9 @@ License
#include "chemistryModel.H"
#include "noChemistrySolver.H"
#include "sequential.H"
#include "EulerImplicit.H"
#include "ode.H"
#include "sequential.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

14
src/thermophysicalModels/chemistryModel/chemistrySolver/noChemistrySolver/noChemistrySolver.C
View File

@ -48,17 +48,15 @@ Foam::noChemistrySolver<ChemistryModel>::~noChemistrySolver()
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
template<class ChemistryModel>
Foam::scalar Foam::noChemistrySolver<ChemistryModel>::solve
void Foam::noChemistrySolver<ChemistryModel>::solve
(
scalarField&,
const scalar,
const scalar,
const scalar,
const scalar
scalar&,
scalar&,
scalar&,
scalar&
) const
{
return GREAT;
}
{}
// ************************************************************************* //

10
src/thermophysicalModels/chemistryModel/chemistrySolver/noChemistrySolver/noChemistrySolver.H
View File

@ -72,13 +72,13 @@ public:
// Member Functions
//- Update the concentrations and return the chemical time
virtual scalar solve
virtual void solve
(
scalarField& c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const;
};

42
src/thermophysicalModels/chemistryModel/chemistrySolver/ode/ode.C
View File

@ -38,7 +38,8 @@ Foam::ode<ChemistryModel>::ode
coeffsDict_(this->subDict("odeCoeffs")),
solverName_(coeffsDict_.lookup("solver")),
odeSolver_(ODESolver::New(solverName_, *this)),
eps_(readScalar(coeffsDict_.lookup("eps")))
eps_(readScalar(coeffsDict_.lookup("eps"))),
cTp_(this->nEqns())
{}
@ -52,44 +53,41 @@ Foam::ode<ChemistryModel>::~ode()
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
template<class ChemistryModel>
Foam::scalar Foam::ode<ChemistryModel>::solve
void Foam::ode<ChemistryModel>::solve
(
scalarField& c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const
{
label nSpecie = this->nSpecie();
scalarField c1(this->nEqns(), 0.0);
// copy the concentration, T and P to the total solve-vector
for (label i = 0; i < nSpecie; i++)
// Copy the concentration, T and P to the total solve-vector
for (register int i=0; i<nSpecie; i++)
{
c1[i] = c[i];
cTp_[i] = c[i];
}
c1[nSpecie] = T;
c1[nSpecie+1] = p;
scalar dtEst = dt;
cTp_[nSpecie] = T;
cTp_[nSpecie+1] = p;
odeSolver_->solve
(
*this,
t0,
t0 + dt,
c1,
0,
deltaT,
cTp_,
eps_,
dtEst
subDeltaT
);
forAll(c, i)
for (register int i=0; i<nSpecie; i++)
{
c[i] = max(0.0, c1[i]);
c[i] = max(0.0, cTp_[i]);
}
return dtEst;
T = cTp_[nSpecie];
p = cTp_[nSpecie+1];
}

14
src/thermophysicalModels/chemistryModel/chemistrySolver/ode/ode.H
View File

@ -62,6 +62,9 @@ class ode
scalar eps_;
// Solver data
mutable scalarField cTp_;
public:
@ -81,13 +84,14 @@ public:
// Member Functions
virtual scalar solve
//- Update the concentrations and return the chemical time
virtual void solve
(
scalarField& c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const;
};

49
src/thermophysicalModels/chemistryModel/chemistrySolver/sequential/sequential.C
View File

@ -51,42 +51,67 @@ Foam::sequential<ChemistryModel>::~sequential()
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
template<class ChemistryModel>
Foam::scalar Foam::sequential<ChemistryModel>::solve
void Foam::sequential<ChemistryModel>::solve
(
scalarField& c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const
{
scalar tChemInv = SMALL;
deltaT = min(deltaT, subDeltaT);
scalar pf, cf, pb, cb;
label lRef, rRef;
const label nSpecie = this->nSpecie();
// Calculate the absolute enthalpy
scalar cTot = sum(c);
typename ChemistryModel::thermoType mixture
(
(c[0]/cTot)*this->specieThermo_[0]
);
for (label i=1; i<nSpecie; i++)
{
mixture += (c[i]/cTot)*this->specieThermo_[i];
}
scalar ha = mixture.Ha(p, T);
scalar tChemInv = SMALL;
forAll(this->reactions(), i)
{
scalar pf, cf, pb, cb;
label lRef, rRef;
scalar omega = this->omegaI(i, c, T, p, pf, cf, lRef, pb, cb, rRef);
if (eqRateLimiter_)
{
if (omega < 0.0)
{
omega /= 1.0 + pb*dt;
omega /= 1.0 + pb*deltaT;
}
else
{
omega /= 1.0 + pf*dt;
omega /= 1.0 + pf*deltaT;
}
}
tChemInv = max(tChemInv, mag(omega));
this->updateConcsInReactionI(i, dt, omega, p, T, c);
this->updateConcsInReactionI(i, deltaT, omega, p, T, c);
}
return cTauChem_/tChemInv;
// Update the temperature
cTot = sum(c);
mixture = (c[0]/cTot)*this->specieThermo_[0];
for (label i=1; i<nSpecie; i++)
{
mixture += (c[i]/cTot)*this->specieThermo_[i];
}
T = mixture.THa(ha, p, T);
subDeltaT = cTauChem_/tChemInv;
}

12
src/thermophysicalModels/chemistryModel/chemistrySolver/sequential/sequential.H
View File

@ -28,9 +28,7 @@ Description
Foam::sequential
SourceFiles
sequentialI.H
sequential.C
sequentialIO.C
\*---------------------------------------------------------------------------*/
@ -86,13 +84,13 @@ public:
// Member Functions
//- Update the concentrations and return the chemical time
virtual scalar solve
virtual void solve
(
scalarField& c,
const scalar T,
const scalar p,
const scalar t0,
const scalar dt
scalar& T,
scalar& p,
scalar& deltaT,
scalar& subDeltaT
) const;
};

2
src/thermophysicalModels/solidChemistryModel/solidChemistrySolver/makeSolidChemistrySolverType.H
View File

@ -34,8 +34,8 @@ Description
#include "noChemistrySolver.H"
#include "EulerImplicit.H"
#include "ode.H"
#include "sequential.H"
#include "ode.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //

1
tutorials/combustion/LTSReactingFoam/ras/counterFlowFlame2D/constant/chemistryProperties
View File

@ -40,7 +40,6 @@ odeCoeffs
{
solver KRR4;
eps 0.05;
scale 1;
}
// ************************************************************************* //

7
tutorials/combustion/reactingFoam/ras/counterFlowFlame2D/constant/chemistryProperties
View File

@ -17,7 +17,7 @@ FoamFile
chemistryType
{
chemistrySolver ode;
chemistrySolver EulerImplicit;
chemistryThermo psi;
}
@ -27,12 +27,12 @@ initialChemicalTimeStep 1e-07;
sequentialCoeffs
{
cTauChem 0.001;
cTauChem 0.05;
}
EulerImplicitCoeffs
{
cTauChem 0.05;
cTauChem 1;
equilibriumRateLimiter off;
}
@ -40,7 +40,6 @@ odeCoeffs
{
solver KRR4;
eps 0.05;
scale 1;
}
// ************************************************************************* //

1
tutorials/lagrangian/coalChemistryFoam/simplifiedSiwek/constant/chemistryProperties
View File

@ -41,7 +41,6 @@ odeCoeffs
{
solver SIBS;
eps 0.05;
scale 1;
}

1
tutorials/lagrangian/reactingParcelFoam/filter/constant/chemistryProperties
View File

@ -41,7 +41,6 @@ odeCoeffs
{
solver RK;
eps 0.05;
scale 1;
}

1
tutorials/lagrangian/reactingParcelFoam/parcelInBox/constant/chemistryProperties
View File

@ -41,7 +41,6 @@ odeCoeffs
{
solver RK;
eps 0.05;
scale 1;
}

1
tutorials/lagrangian/reactingParcelFoam/verticalChannel/constant/chemistryProperties
View File

@ -41,7 +41,6 @@ odeCoeffs
{
solver RK;
eps 0.05;
scale 1;
}