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chemistryModel: Added new option to specify the initial ODE integration time-step

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In constant/chemistryProperties in addition to the specification of the initial
ODE integration time-step used at the start of the run:

    initialChemicalTimeStep 1e-12;

this time step may now also be specified for every chemistry integration by
setting the optional entry maxChemicalTimeStep, e.g.

    maxChemicalTimeStep 1e-12;
This commit is contained in:
Henry Weller
2018-02-01 11:27:31 +00:00
parent 1a0d663977
commit 08d5fce8ca
8 changed files with 41 additions and 38 deletions
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1
etc/controlDict
View File

@ -788,6 +788,7 @@ DebugSwitches
solidBodyMotionFunction 0;
solidBodyMotionFvMesh 0;
solution 0;
specie 0;
spectEddyVisc 0;
sphereToCell 0;
spherical 0;

3
src/ODE/ODESolvers/ODESolver/ODESolver.C
View File

@ -191,7 +191,8 @@ void Foam::ODESolver::solve
FatalErrorInFunction
<< "Integration steps greater than maximum " << maxSteps_ << nl
<< " xStart = " << xStart << ", xEnd = " << xEnd
<< ", x = " << x << ", dxDid = " << step.dxDid
<< ", x = " << x << ", dxDid = " << step.dxDid << nl
<< " y = " << y
<< exit(FatalError);
}

23
src/thermophysicalModels/chemistryModel/chemistryModel/StandardChemistryModel/StandardChemistryModel.C
View File

@ -196,17 +196,17 @@ Foam::scalar Foam::StandardChemistryModel<ReactionThermo, ThermoType>::omega
if (c[si] < c[lRef])
{
const scalar exp = R.lhs()[slRef].exponent;
pf *= pow(max(0.0, c[lRef]), exp);
pf *= pow(max(c[lRef], 0.0), exp);
lRef = si;
slRef = s;
}
else
{
const scalar exp = R.lhs()[s].exponent;
pf *= pow(max(0.0, c[si]), exp);
pf *= pow(max(c[si], 0.0), exp);
}
}
cf = max(0.0, c[lRef]);
cf = max(c[lRef], 0.0);
{
const scalar exp = R.lhs()[slRef].exponent;
@ -238,17 +238,17 @@ Foam::scalar Foam::StandardChemistryModel<ReactionThermo, ThermoType>::omega
if (c[si] < c[rRef])
{
const scalar exp = R.rhs()[srRef].exponent;
pr *= pow(max(0.0, c[rRef]), exp);
pr *= pow(max(c[rRef], 0.0), exp);
rRef = si;
srRef = s;
}
else
{
const scalar exp = R.rhs()[s].exponent;
pr *= pow(max(0.0, c[si]), exp);
pr *= pow(max(c[si], 0.0), exp);
}
}
cr = max(0.0, c[rRef]);
cr = max(c[rRef], 0.0);
{
const scalar exp = R.rhs()[srRef].exponent;
@ -284,9 +284,9 @@ void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::derivatives
const scalar T = c[nSpecie_];
const scalar p = c[nSpecie_ + 1];
for (label i = 0; i < nSpecie_; i++)
forAll(c_, i)
{
c_[i] = max(0.0, c[i]);
c_[i] = max(c[i], 0.0);
}
omega(c_, T, p, dcdt);
@ -366,7 +366,7 @@ void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::jacobian
{
if (c_[si] > small)
{
kf *= el*pow(c_[si] + vSmall, el - 1.0);
kf *= el*pow(c_[si], el - 1.0);
}
else
{
@ -412,7 +412,7 @@ void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::jacobian
{
if (c_[si] > small)
{
kr *= er*pow(c_[si] + vSmall, er - 1.0);
kr *= er*pow(c_[si], er - 1.0);
}
else
{
@ -741,6 +741,9 @@ Foam::scalar Foam::StandardChemistryModel<ReactionThermo, ThermoType>::solve
deltaTMin = min(this->deltaTChem_[celli], deltaTMin);
this->deltaTChem_[celli] =
min(this->deltaTChem_[celli], this->deltaTChemMax_);
for (label i=0; i<nSpecie_; i++)
{
RR_[i][celli] =

25
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/TDACChemistryModel.C
View File

@ -232,17 +232,17 @@ Foam::scalar Foam::TDACChemistryModel<ReactionThermo, ThermoType>::omega
if (c[si] < c[lRef])
{
const scalar exp = R.lhs()[slRef].exponent;
pf *= pow(max(0.0, c[lRef]), exp);
pf *= pow(max(c[lRef], 0.0), exp);
lRef = si;
slRef = s;
}
else
{
const scalar exp = R.lhs()[s].exponent;
pf *= pow(max(0.0, c[si]), exp);
pf *= pow(max(c[si], 0.0), exp);
}
}
cf = max(0.0, c[lRef]);
cf = max(c[lRef], 0.0);
{
const scalar exp = R.lhs()[slRef].exponent;
@ -274,17 +274,17 @@ Foam::scalar Foam::TDACChemistryModel<ReactionThermo, ThermoType>::omega
if (c[si] < c[rRef])
{
const scalar exp = R.rhs()[srRef].exponent;
pr *= pow(max(0.0, c[rRef]), exp);
pr *= pow(max(c[rRef], 0.0), exp);
rRef = si;
srRef = s;
}
else
{
const scalar exp = R.rhs()[s].exponent;
pr *= pow(max(0.0, c[si]), exp);
pr *= pow(max(c[si], 0.0), exp);
}
}
cr = max(0.0, c[rRef]);
cr = max(c[rRef], 0.0);
{
const scalar exp = R.rhs()[srRef].exponent;
@ -334,14 +334,14 @@ void Foam::TDACChemistryModel<ReactionThermo, ThermoType>::derivatives
// efficiencies
for (label i=0; i<NsDAC_; i++)
{
this->c_[simplifiedToCompleteIndex_[i]] = max(0.0, c[i]);
this->c_[simplifiedToCompleteIndex_[i]] = max(c[i], 0.0);
}
}
else
{
for (label i=0; i<this->nSpecie(); i++)
{
this->c_[i] = max(0.0, c[i]);
this->c_[i] = max(c[i], 0.0);
}
}
@ -416,7 +416,7 @@ void Foam::TDACChemistryModel<ReactionThermo, ThermoType>::jacobian
this->c_ = completeC_;
for (label i=0; i<NsDAC_; i++)
{
this->c_[simplifiedToCompleteIndex_[i]] = max(0.0, c[i]);
this->c_[simplifiedToCompleteIndex_[i]] = max(c[i], 0.0);
}
}
else
@ -456,7 +456,7 @@ void Foam::TDACChemistryModel<ReactionThermo, ThermoType>::jacobian
{
if (this->c_[si] > small)
{
kf *= el*pow(this->c_[si] + vSmall, el - 1);
kf *= el*pow(this->c_[si], el - 1);
}
else
{
@ -514,7 +514,7 @@ void Foam::TDACChemistryModel<ReactionThermo, ThermoType>::jacobian
{
if (this->c_[si] > small)
{
kr *= er*pow(this->c_[si] + vSmall, er - 1);
kr *= er*pow(this->c_[si], er - 1);
}
else
{
@ -797,6 +797,9 @@ Foam::scalar Foam::TDACChemistryModel<ReactionThermo, ThermoType>::solve
this->nSpecie_ = mechRed_->nSpecie();
}
deltaTMin = min(this->deltaTChem_[celli], deltaTMin);
this->deltaTChem_[celli] =
min(this->deltaTChem_[celli], this->deltaTChemMax_);
}
// Set the RR vector (used in the solver)

3
src/thermophysicalModels/chemistryModel/chemistryModel/basicChemistryModel/basicChemistryModel.C
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation
\\ / A nd | Copyright (C) 2011-2018 OpenFOAM Foundation
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@ -58,6 +58,7 @@ Foam::basicChemistryModel::basicChemistryModel(basicThermo& thermo)
mesh_(thermo.p().mesh()),
chemistry_(lookup("chemistry")),
deltaTChemIni_(readScalar(lookup("initialChemicalTimeStep"))),
deltaTChemMax_(lookupOrDefault("maxChemicalTimeStep", great)),
deltaTChem_
(
IOobject

5
src/thermophysicalModels/chemistryModel/chemistryModel/basicChemistryModel/basicChemistryModel.H
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2011-2017 OpenFOAM Foundation
\\ / A nd | Copyright (C) 2011-2018 OpenFOAM Foundation
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@ -80,6 +80,9 @@ protected:
//- Initial chemical time step
const scalar deltaTChemIni_;
//- Maximum chemical time step
const scalar deltaTChemMax_;
//- Latest estimation of integration step
volScalarField::Internal deltaTChem_;

2
src/thermophysicalModels/solidChemistryModel/pyrolysisChemistryModel/pyrolysisChemistryModel.C
View File

@ -389,7 +389,7 @@ jacobian
{
if (c2[si] > small)
{
kf *= exp*pow(c2[si] + vSmall, exp - 1.0);
kf *= exp*pow(c2[si], exp - 1.0);
}
else
{

11
src/thermophysicalModels/specie/reaction/Reactions/ReversibleReaction/ReversibleReaction.C
View File

@ -125,16 +125,7 @@ Foam::scalar Foam::ReversibleReaction
const scalarField& c
) const
{
scalar Kc = this->Kc(p, T);
if (mag(Kc) > vSmall)
{
return kfwd/Kc;
}
else
{
return 0;
}
return kfwd/max(this->Kc(p, T), 1e-6);
}