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Reaction: Simplified rate methods

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The linearisation of the reaction rate relative to the concentration of
a reference specie is not required anywhere. This data has been removed
from the rate method's output and the internals of the rate method
simplified accordingly. The clipping in the rate methods has also been
simplified and made consistent across the different rate and rate
derivative methods.
This commit is contained in:
Will Bainbridge
2021-04-22 11:36:54 +01:00
parent 469c3b1c82
commit ad82628b14
9 changed files with 68 additions and 194 deletions
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20
src/thermophysicalModels/chemistryModel/chemistryModel/StandardChemistryModel/StandardChemistryModel.C
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@ -255,8 +255,7 @@ Foam::StandardChemistryModel<ThermoType>::tc() const
const label nReaction = reactions_.size();
scalar pf, cf, pr, cr;
label lRef, rRef;
scalar omegaf, omegar;
if (this->chemistry_)
{
@ -279,12 +278,11 @@ Foam::StandardChemistryModel<ThermoType>::tc() const
forAll(reactions_, i)
{
const Reaction<ThermoType>& R = reactions_[i];
R.omega(pi, Ti, c_, celli, pf, cf, lRef, pr, cr, rRef);
R.omega(pi, Ti, c_, celli, omegaf, omegar);
forAll(R.rhs(), s)
{
tc[celli] += R.rhs()[s].stoichCoeff*pf*cf;
tc[celli] += R.rhs()[s].stoichCoeff*omegaf;
}
}
@ -360,8 +358,7 @@ Foam::StandardChemistryModel<ThermoType>::calculateRR
reactionEvaluationScope scope(*this);
scalar pf, cf, pr, cr;
label lRef, rRef;
scalar omegaf, omegar;
forAll(rho, celli)
{
@ -376,16 +373,13 @@ Foam::StandardChemistryModel<ThermoType>::calculateRR
}
const Reaction<ThermoType>& R = reactions_[ri];
const scalar omegai = R.omega
(
pi, Ti, c_, celli, pf, cf, lRef, pr, cr, rRef
);
const scalar omegaI = R.omega(pi, Ti, c_, celli, omegaf, omegar);
forAll(R.lhs(), s)
{
if (si == R.lhs()[s].index)
{
RR[celli] -= R.lhs()[s].stoichCoeff*omegai;
RR[celli] -= R.lhs()[s].stoichCoeff*omegaI;
}
}
@ -393,7 +387,7 @@ Foam::StandardChemistryModel<ThermoType>::calculateRR
{
if (si == R.rhs()[s].index)
{
RR[celli] += R.rhs()[s].stoichCoeff*omegai;
RR[celli] += R.rhs()[s].stoichCoeff*omegaI;
}
}

34
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/TDACChemistryModel.C
View File

@ -135,8 +135,7 @@ void Foam::TDACChemistryModel<ThermoType>::omega
{
const bool reduced = mechRed_->active();
scalar pf, cf, pr, cr;
label lRef, rRef;
scalar omegaf, omegar;
dcdt = Zero;
@ -145,33 +144,26 @@ void Foam::TDACChemistryModel<ThermoType>::omega
if (!reactionsDisabled_[i])
{
const Reaction<ThermoType>& R = this->reactions_[i];
scalar omegai = R.omega
(
p, T, c, li, pf, cf, lRef, pr, cr, rRef
);
const scalar omegaI = R.omega(p, T, c, li, omegaf, omegar);
forAll(R.lhs(), s)
{
label si = R.lhs()[s].index;
if (reduced)
{
si = completeToSimplifiedIndex_[si];
}
const label si =
reduced
? completeToSimplifiedIndex_[R.lhs()[s].index]
: R.lhs()[s].index;
const scalar sl = R.lhs()[s].stoichCoeff;
dcdt[si] -= sl*omegai;
dcdt[si] -= sl*omegaI;
}
forAll(R.rhs(), s)
{
label si = R.rhs()[s].index;
if (reduced)
{
si = completeToSimplifiedIndex_[si];
}
const label si =
reduced
? completeToSimplifiedIndex_[R.rhs()[s].index]
: R.rhs()[s].index;
const scalar sr = R.rhs()[s].stoichCoeff;
dcdt[si] += sr*omegai;
dcdt[si] += sr*omegaI;
}
}
}

5
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/reduction/DAC/DAC.C
View File

@ -263,14 +263,13 @@ void Foam::chemistryReductionMethods::DAC<ThermoType>::reduceMechanism
// Index of the other species involved in the rABNum
RectangularMatrix<label> rABOtherSpec(this->nSpecie_, this->nSpecie_, -1);
scalar pf, cf, pr, cr;
label lRef, rRef;
forAll(this->chemistry_.reactions(), i)
{
const Reaction<ThermoType>& R = this->chemistry_.reactions()[i];
// for each reaction compute omegai
scalar omegai = R.omega(p, T, c1, li, pf, cf, lRef, pr, cr, rRef);
scalar omegaf, omegar;
const scalar omegai = R.omega(p, T, c1, li, omegaf, omegar);
// Then for each pair of species composing this reaction,
// compute the rAB matrix (separate the numerator and

5
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/reduction/DRG/DRG.C
View File

@ -86,14 +86,13 @@ void Foam::chemistryReductionMethods::DRG<ThermoType>::reduceMechanism
// Index of the other species involved in the rABNum
RectangularMatrix<label> rABOtherSpec(this->nSpecie_, this->nSpecie_, -1);
scalar pf, cf, pr, cr;
label lRef, rRef;
forAll(this->chemistry_.reactions(), i)
{
const Reaction<ThermoType>& R = this->chemistry_.reactions()[i];
// For each reaction compute omegai
scalar omegai = R.omega(p, T, c1, li, pf, cf, lRef, pr, cr, rRef);
scalar omegaf, omegar;
const scalar omegai = R.omega(p, T, c1, li, omegaf, omegar);
// Then for each pair of species composing this reaction,
// compute the rAB matrix (separate the numerator and

5
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/reduction/DRGEP/DRGEP.C
View File

@ -131,15 +131,14 @@ void Foam::chemistryReductionMethods::DRGEP<ThermoType>::reduceMechanism
// Index of the other species involved in the rABNum
RectangularMatrix<label> rABOtherSpec(this->nSpecie_, this->nSpecie_, -1);
scalar pf, cf, pr, cr;
label lRef, rRef;
scalarField omegaV(this->chemistry_.reactions().size());
forAll(this->chemistry_.reactions(), i)
{
const Reaction<ThermoType>& R = this->chemistry_.reactions()[i];
// for each reaction compute omegai
scalar omegai = R.omega(p, T, c1, li, pf, cf, lRef, pr, cr, rRef);
scalar omegaf, omegar;
const scalar omegai = R.omega(p, T, c1, li, omegaf, omegar);
omegaV[i] = omegai;
// then for each pair of species composing this reaction,

7
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/reduction/EFA/EFA.C
View File

@ -127,16 +127,15 @@ void Foam::chemistryReductionMethods::EFA<ThermoType>::reduceMechanism
// Index of the other species involved in the rABNum
RectangularMatrix<label> rABOtherSpec(this->nSpecie_, this->nSpecie_, -1);
scalar pf, cf, pr, cr;
label lRef, rRef;
forAll(this->chemistry_.reactions(), i)
{
const Reaction<ThermoType>& R = this->chemistry_.reactions()[i];
// for each reaction compute omegai
R.omega(p, T, c1, li, pf, cf, lRef, pr, cr, rRef);
scalar omegaf, omegar;
R.omega(p, T, c1, li, omegaf, omegar);
scalar fr = mag(pf*cf)+mag(pr*cr);
scalar fr = mag(omegaf) + mag(omegar);
scalar NCi(0.0),NHi(0.0),NOi(0.0),NNi(0.0);
forAll(R.lhs(),s)
{

5
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/reduction/PFA/PFA.C
View File

@ -88,14 +88,13 @@ void Foam::chemistryReductionMethods::PFA<ThermoType>::reduceMechanism
// Index of the other species involved in the rABNum
RectangularMatrix<label> rABOtherSpec(this->nSpecie_, this->nSpecie_, -1);
scalar pf, cf, pr, cr;
label lRef, rRef;
forAll(this->chemistry_.reactions(), i)
{
const Reaction<ThermoType>& R = this->chemistry_.reactions()[i];
// for each reaction compute omegai
scalar omegai = R.omega(p, T, c1, li, pf, cf, lRef, pr, cr, rRef);
scalar omegaf, omegar;
const scalar omegai = R.omega(p, T, c1, li, omegaf, omegar);
// then for each pair of species composing this reaction,
// compute the rAB matrix (separate the numerator and

173
src/thermophysicalModels/specie/reaction/Reactions/Reaction/Reaction.C
View File

@ -295,13 +295,9 @@ void Foam::Reaction<ReactionThermo>::omega
scalarField& dcdt
) const
{
scalar pf, cf, pr, cr;
label lRef, rRef;
scalar omegaf, omegar;
scalar omegaI = omega
(
p, T, c, li, pf, cf, lRef, pr, cr, rRef
);
const scalar omegaI = omega(p, T, c, li, omegaf, omegar);
forAll(lhs(), i)
{
@ -325,111 +321,29 @@ Foam::scalar Foam::Reaction<ReactionThermo>::omega
const scalar T,
const scalarField& c,
const label li,
scalar& pf,
scalar& cf,
label& lRef,
scalar& pr,
scalar& cr,
label& rRef
scalar& omegaf,
scalar& omegar
) const
{
scalar clippedT = min(max(T, this->Tlow()), this->Thigh());
const scalar kf = this->kf(p, clippedT, c, li);
const scalar kr = this->kr(kf, p, clippedT, c, li);
omegaf = this->kf(p, clippedT, c, li);
omegar = this->kr(omegaf, p, clippedT, c, li);
pf = 1;
pr = 1;
const label Nl = lhs().size();
const label Nr = rhs().size();
label slRef = 0;
lRef = lhs()[slRef].index;
pf = kf;
for (label s = 1; s < Nl; s++)
forAll(lhs(), i)
{
const label si = lhs()[s].index;
if (c[si] < c[lRef])
{
const scalar exp = lhs()[slRef].exponent;
pf *= pow(max(c[lRef], 0), exp);
lRef = si;
slRef = s;
}
else
{
const scalar exp = lhs()[s].exponent;
pf *= pow(max(c[si], 0), exp);
}
const label si = lhs()[i].index;
const scalar el = lhs()[i].exponent;
omegaf *= c[si] >= small || el >= 1 ? pow(max(c[si], 0), el) : 0;
}
cf = max(c[lRef], 0);
forAll(rhs(), i)
{
const scalar exp = lhs()[slRef].exponent;
if (exp < 1)
{
if (cf > small)
{
pf *= pow(cf, exp - 1);
}
else
{
pf = 0;
}
}
else
{
pf *= pow(cf, exp - 1);
}
const label si = rhs()[i].index;
const scalar er = rhs()[i].exponent;
omegar *= c[si] >= small || er >= 1 ? pow(max(c[si], 0), er) : 0;
}
label srRef = 0;
rRef = rhs()[srRef].index;
// Find the matrix element and element position for the rhs
pr = kr;
for (label s = 1; s < Nr; s++)
{
const label si = rhs()[s].index;
if (c[si] < c[rRef])
{
const scalar exp = rhs()[srRef].exponent;
pr *= pow(max(c[rRef], 0), exp);
rRef = si;
srRef = s;
}
else
{
const scalar exp = rhs()[s].exponent;
pr *= pow(max(c[si], 0), exp);
}
}
cr = max(c[rRef], 0);
{
const scalar exp = rhs()[srRef].exponent;
if (exp < 1)
{
if (cr > small)
{
pr *= pow(cr, exp - 1);
}
else
{
pr = 0;
}
}
else
{
pr *= pow(cr, exp - 1);
}
}
return pf*cf - pr*cr;
return omegaf - omegar;
}
@ -449,10 +363,9 @@ void Foam::Reaction<ReactionThermo>::dwdc
const List<label>& c2s
) const
{
scalar pf, cf, pr, cr;
label lRef, rRef;
scalar omegaf, omegar;
omegaI = omega(p, T, c, li, pf, cf, lRef, pr, cr, rRef);
omegaI = omega(p, T, c, li, omegaf, omegar);
forAll(lhs(), i)
{
@ -480,25 +393,17 @@ void Foam::Reaction<ReactionThermo>::dwdc
const scalar el = lhs()[i].exponent;
if (i == j)
{
if (el < 1)
{
if (c[si] > SMALL)
{
kf *= el*pow(c[si] + VSMALL, el - 1);
}
else
{
kf = 0;
}
}
else
{
kf *= el*pow(c[si], el - 1);
}
kf *=
c[si] >= small || el >= 1
? el*pow(max(c[si], 0), el - 1)
: 0;
}
else
{
kf *= pow(c[si], el);
kf *=
c[si] >= small || el >= 1
? pow(max(c[si], 0), el)
: 0;
}
}
@ -526,25 +431,17 @@ void Foam::Reaction<ReactionThermo>::dwdc
const scalar er = rhs()[i].exponent;
if (i == j)
{
if (er < 1)
{
if (c[si] > SMALL)
{
kr *= er*pow(c[si] + VSMALL, er - 1);
}
else
{
kr = 0;
}
}
else
{
kr *= er*pow(c[si], er - 1);
}
kr *=
c[si] >= small || er >= 1
? er*pow(max(c[si], 0), er - 1)
: 0;
}
else
{
kr *= pow(c[si], er);
kr *=
c[si] >= small || er >= 1
? pow(max(c[si], 0), er)
: 0;
}
}
@ -620,13 +517,13 @@ void Foam::Reaction<ReactionThermo>::dwdT
{
const label si = lhs()[i].index;
const scalar el = lhs()[i].exponent;
dkfdT *= pow(c[si], el);
dkfdT *= c[si] >= small || el >= 1 ? pow(max(c[si], 0), el) : 0;
}
forAll(rhs(), i)
{
const label si = rhs()[i].index;
const scalar er = rhs()[i].exponent;
dkrdT *= pow(c[si], er);
dkrdT *= c[si] >= small || er >= 1 ? pow(max(c[si], 0), er) : 0;
}
const scalar dqidT = dkfdT - dkrdT;

8
src/thermophysicalModels/specie/reaction/Reactions/Reaction/Reaction.H
View File

@ -241,12 +241,8 @@ public:
const scalar T,
const scalarField& c,
const label li,
scalar& pf,
scalar& cf,
label& lRef,
scalar& pr,
scalar& cr,
label& rRef
scalar& omegaf,
scalar& omegar
) const;
// Reaction rate coefficients