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thermophysicalModels: Implementation of the full algebraic Jacobian

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including third-body and pressure dependent derivatives, and derivative of the
temperature term.  The complete Jacobian is more robust than the incomplete and
partially approximate form used previously and improves the efficiency of the
stiff ODE solvers which rely on the Jacobian.

Reaction rate evaluation moved from the chemistryModel to specie library to
simplfy support for alternative reaction rate expressions and associated
Jacobian terms.

Temperature clipping included in the Reaction class. This is inactive by default
but for most cases it is advised to provide temperature limits (high and
low). These are provided in the foamChemistryFile with the keywords Thigh and
Tlow. When using chemkinToFoam these values are set to the limits of the Janaf
thermodynamic data.  With the new Jacobian this temperature clipping has proved
very beneficial for stability and for some cases essential.

Improvement of the TDAC MRU list better integrated in add and grow functions.

To get the most out of this significant development it is important to re-tune
the ODE integration tolerances, in particular the absTol in the odeCoeffs
sub-dictionary of the chemistryProperties dictionary:

odeCoeffs
{
    solver          seulex;
    absTol          1e-12;
    relTol          0.01;
}

Typically absTol can now be set to 1e-8 and relTol to 0.1 except for ignition
time problems, and with theses settings the integration is still robust but for
many cases a lot faster than previously.

Code development and integration undertaken by
Francesco Contino
Henry G. Weller, CFD Direct
This commit is contained in:
Henry Weller
2018-06-15 12:26:59 +01:00
parent aad024163d
commit 4dc35c6810
84 changed files with 3380 additions and 906 deletions
Download Patch File Download Diff File Expand all files Collapse all files

319
src/thermophysicalModels/chemistryModel/chemistryModel/StandardChemistryModel/StandardChemistryModel.C
View File

@ -56,7 +56,7 @@ Foam::StandardChemistryModel<ReactionThermo, ThermoType>::StandardChemistryModel
BasicChemistryModel<ReactionThermo>::template lookupOrDefault<scalar>
(
"Treact",
0.0
0
)
),
RR_(nSpecie_),
@ -80,7 +80,7 @@ Foam::StandardChemistryModel<ReactionThermo, ThermoType>::StandardChemistryModel
IOobject::NO_WRITE
),
thermo.p().mesh(),
dimensionedScalar("zero", dimMass/dimVolume/dimTime, 0.0)
dimensionedScalar("zero", dimMass/dimVolume/dimTime, 0)
)
);
}
@ -109,8 +109,6 @@ void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::omega
scalarField& dcdt
) const
{
scalar pf, cf, pr, cr;
label lRef, rRef;
dcdt = Zero;
@ -118,24 +116,7 @@ void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::omega
{
const Reaction<ThermoType>& R = reactions_[i];
const scalar omegai = omega
(
R, c, T, p, pf, cf, lRef, pr, cr, rRef
);
forAll(R.lhs(), s)
{
const label si = R.lhs()[s].index;
const scalar sl = R.lhs()[s].stoichCoeff;
dcdt[si] -= sl*omegai;
}
forAll(R.rhs(), s)
{
const label si = R.rhs()[s].index;
const scalar sr = R.rhs()[s].stoichCoeff;
dcdt[si] += sr*omegai;
}
R.omega(p, T, c, dcdt);
}
}
@ -156,123 +137,11 @@ Foam::scalar Foam::StandardChemistryModel<ReactionThermo, ThermoType>::omegaI
) const
{
const Reaction<ThermoType>& R = reactions_[index];
scalar w = omega(R, c, T, p, pf, cf, lRef, pr, cr, rRef);
scalar w = R.omega(p, T, c, pf, cf, lRef, pr, cr, rRef);
return(w);
}
template<class ReactionThermo, class ThermoType>
Foam::scalar Foam::StandardChemistryModel<ReactionThermo, ThermoType>::omega
(
const Reaction<ThermoType>& R,
const scalarField& c,
const scalar T,
const scalar p,
scalar& pf,
scalar& cf,
label& lRef,
scalar& pr,
scalar& cr,
label& rRef
) const
{
const scalar kf = R.kf(p, T, c);
const scalar kr = R.kr(kf, p, T, c);
pf = 1.0;
pr = 1.0;
const label Nl = R.lhs().size();
const label Nr = R.rhs().size();
label slRef = 0;
lRef = R.lhs()[slRef].index;
pf = kf;
for (label s = 1; s < Nl; s++)
{
const label si = R.lhs()[s].index;
if (c[si] < c[lRef])
{
const scalar exp = R.lhs()[slRef].exponent;
pf *= pow(max(c[lRef], 0.0), exp);
lRef = si;
slRef = s;
}
else
{
const scalar exp = R.lhs()[s].exponent;
pf *= pow(max(c[si], 0.0), exp);
}
}
cf = max(c[lRef], 0.0);
{
const scalar exp = R.lhs()[slRef].exponent;
if (exp < 1.0)
{
if (cf > small)
{
pf *= pow(cf, exp - 1.0);
}
else
{
pf = 0.0;
}
}
else
{
pf *= pow(cf, exp - 1.0);
}
}
label srRef = 0;
rRef = R.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 = R.rhs()[s].index;
if (c[si] < c[rRef])
{
const scalar exp = R.rhs()[srRef].exponent;
pr *= pow(max(c[rRef], 0.0), exp);
rRef = si;
srRef = s;
}
else
{
const scalar exp = R.rhs()[s].exponent;
pr *= pow(max(c[si], 0.0), exp);
}
}
cr = max(c[rRef], 0.0);
{
const scalar exp = R.rhs()[srRef].exponent;
if (exp < 1.0)
{
if (cr > small)
{
pr *= pow(cr, exp - 1.0);
}
else
{
pr = 0.0;
}
}
else
{
pr *= pow(cr, exp - 1.0);
}
}
return pf*cf - pr*cr;
}
template<class ReactionThermo, class ThermoType>
void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::derivatives
(
@ -286,29 +155,29 @@ void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::derivatives
forAll(c_, i)
{
c_[i] = max(c[i], 0.0);
c_[i] = max(c[i], 0);
}
omega(c_, T, p, dcdt);
// Constant pressure
// dT/dt = ...
scalar rho = 0.0;
scalar cSum = 0.0;
scalar rho = 0;
scalar cSum = 0;
for (label i = 0; i < nSpecie_; i++)
{
const scalar W = specieThermo_[i].W();
cSum += c_[i];
rho += W*c_[i];
}
scalar cp = 0.0;
scalar cp = 0;
for (label i=0; i<nSpecie_; i++)
{
cp += c_[i]*specieThermo_[i].cp(p, T);
}
cp /= rho;
scalar dT = 0.0;
scalar dT = 0;
for (label i = 0; i < nSpecie_; i++)
{
const scalar hi = specieThermo_[i].ha(p, T);
@ -319,7 +188,7 @@ void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::derivatives
dcdt[nSpecie_] = -dT;
// dp/dt = ...
dcdt[nSpecie_ + 1] = 0.0;
dcdt[nSpecie_ + 1] = 0;
}
@ -329,7 +198,7 @@ void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::jacobian
const scalar t,
const scalarField& c,
scalarField& dcdt,
scalarSquareMatrix& dfdc
scalarSquareMatrix& J
) const
{
const scalar T = c[nSpecie_];
@ -337,131 +206,67 @@ void Foam::StandardChemistryModel<ReactionThermo, ThermoType>::jacobian
forAll(c_, i)
{
c_[i] = max(c[i], 0.0);
c_[i] = max(c[i], 0);
}
dfdc = Zero;
// Length of the first argument must be nSpecie_
omega(c_, T, p, dcdt);
J = Zero;
dcdt = Zero;
// To compute the species derivatives of the temperature term,
// the enthalpies of the individual species is needed
scalarField hi(nSpecie_);
scalarField cpi(nSpecie_);
for (label i = 0; i < nSpecie_; i++)
{
hi[i] = specieThermo_[i].ha(p, T);
cpi[i] = specieThermo_[i].cp(p, T);
}
scalar omegaI = 0;
List<label> dummy;
forAll(reactions_, ri)
{
const Reaction<ThermoType>& R = reactions_[ri];
const scalar kf0 = R.kf(p, T, c_);
const scalar kr0 = R.kr(kf0, p, T, c_);
forAll(R.lhs(), j)
{
const label sj = R.lhs()[j].index;
scalar kf = kf0;
forAll(R.lhs(), i)
{
const label si = R.lhs()[i].index;
const scalar el = R.lhs()[i].exponent;
if (i == j)
{
if (el < 1.0)
{
if (c_[si] > small)
{
kf *= el*pow(c_[si], el - 1.0);
}
else
{
kf = 0.0;
}
}
else
{
kf *= el*pow(c_[si], el - 1.0);
}
}
else
{
kf *= pow(c_[si], el);
}
}
forAll(R.lhs(), i)
{
const label si = R.lhs()[i].index;
const scalar sl = R.lhs()[i].stoichCoeff;
dfdc(si, sj) -= sl*kf;
}
forAll(R.rhs(), i)
{
const label si = R.rhs()[i].index;
const scalar sr = R.rhs()[i].stoichCoeff;
dfdc(si, sj) += sr*kf;
}
}
forAll(R.rhs(), j)
{
const label sj = R.rhs()[j].index;
scalar kr = kr0;
forAll(R.rhs(), i)
{
const label si = R.rhs()[i].index;
const scalar er = R.rhs()[i].exponent;
if (i == j)
{
if (er < 1.0)
{
if (c_[si] > small)
{
kr *= er*pow(c_[si], er - 1.0);
}
else
{
kr = 0.0;
}
}
else
{
kr *= er*pow(c_[si], er - 1.0);
}
}
else
{
kr *= pow(c_[si], er);
}
}
forAll(R.lhs(), i)
{
const label si = R.lhs()[i].index;
const scalar sl = R.lhs()[i].stoichCoeff;
dfdc(si, sj) += sl*kr;
}
forAll(R.rhs(), i)
{
const label si = R.rhs()[i].index;
const scalar sr = R.rhs()[i].stoichCoeff;
dfdc(si, sj) -= sr*kr;
}
}
scalar kfwd, kbwd;
R.dwdc(p, T, c_, J, dcdt, omegaI, kfwd, kbwd, false, dummy);
R.dwdT(p, T, c_, omegaI, kfwd, kbwd, J, false, dummy, nSpecie_);
}
// Calculate the dcdT elements numerically
const scalar delta = 1.0e-3;
omega(c_, T + delta, p, dcdt_);
// The species derivatives of the temperature term are partially computed
// while computing dwdc, they are completed hereunder:
scalar cpMean = 0;
scalar dcpdTMean = 0;
for (label i=0; i<nSpecie_; i++)
{
dfdc(i, nSpecie_) = dcdt_[i];
cpMean += c_[i]*cpi[i]; // J/(m3.K)
dcpdTMean += c_[i]*specieThermo_[i].dcpdT(p, T);
}
omega(c_, T - delta, p, dcdt_);
scalar dTdt = 0.0;
for (label i=0; i<nSpecie_; i++)
{
dfdc(i, nSpecie_) = 0.5*(dfdc(i, nSpecie_) - dcdt_[i])/delta;
dTdt += hi[i]*dcdt[i]; // J/(m3.s)
}
dTdt /= -cpMean; // K/s
for (label i = 0; i < nSpecie_; i++)
{
J(nSpecie_, i) = 0;
for (label j = 0; j < nSpecie_; j++)
{
J(nSpecie_, i) += hi[j]*J(j, i);
}
J(nSpecie_, i) += cpi[i]*dTdt; // J/(mol.s)
J(nSpecie_, i) /= -cpMean; // K/s / (mol/m3)
}
dfdc(nSpecie_, nSpecie_) = 0;
dfdc(nSpecie_ + 1, nSpecie_) = 0;
// ddT of dTdt
J(nSpecie_, nSpecie_) = 0;
for (label i = 0; i < nSpecie_; i++)
{
J(nSpecie_, nSpecie_) += cpi[i]*dcdt[i] + hi[i]*J(i, nSpecie_);
}
J(nSpecie_, nSpecie_) += dTdt*dcpdTMean;
J(nSpecie_, nSpecie_) /= -cpMean;
J(nSpecie_, nSpecie_) += dTdt/T;
}
@ -509,7 +314,7 @@ Foam::StandardChemistryModel<ReactionThermo, ThermoType>::tc() const
const scalar Ti = T[celli];
const scalar pi = p[celli];
scalar cSum = 0.0;
scalar cSum = 0;
for (label i=0; i<nSpecie_; i++)
{
@ -521,7 +326,7 @@ Foam::StandardChemistryModel<ReactionThermo, ThermoType>::tc() const
{
const Reaction<ThermoType>& R = reactions_[i];
omega(R, c_, Ti, pi, pf, cf, lRef, pr, cr, rRef);
R.omega(pi, Ti, c_, pf, cf, lRef, pr, cr, rRef);
forAll(R.rhs(), s)
{
@ -557,7 +362,7 @@ Foam::StandardChemistryModel<ReactionThermo, ThermoType>::Qdot() const
false
),
this->mesh_,
dimensionedScalar("zero", dimEnergy/dimVolume/dimTime, 0.0)
dimensionedScalar("zero", dimEnergy/dimVolume/dimTime, 0)
)
);
@ -600,7 +405,7 @@ Foam::StandardChemistryModel<ReactionThermo, ThermoType>::calculateRR
IOobject::NO_WRITE
),
this->mesh(),
dimensionedScalar("zero", dimMass/dimVolume/dimTime, 0.0)
dimensionedScalar("zero", dimMass/dimVolume/dimTime, 0)
)
);
@ -628,7 +433,7 @@ Foam::StandardChemistryModel<ReactionThermo, ThermoType>::calculateRR
}
const Reaction<ThermoType>& R = reactions_[ri];
const scalar omegai = omega(R, c_, Ti, pi, pf, cf, lRef, pr, cr, rRef);
const scalar omegai = R.omega(pi, Ti, c_, pf, cf, lRef, pr, cr, rRef);
forAll(R.lhs(), s)
{

20
src/thermophysicalModels/chemistryModel/chemistryModel/StandardChemistryModel/StandardChemistryModel.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
@ -163,22 +163,6 @@ public:
scalarField& dcdt
) const;
//- Return the reaction rate for reaction r and the reference
// species and charateristic times
virtual scalar omega
(
const Reaction<ThermoType>& r,
const scalarField& c,
const scalar T,
const scalar p,
scalar& pf,
scalar& cf,
label& lRef,
scalar& pr,
scalar& cr,
label& rRef
) const;
//- Return the reaction rate for iReaction and the reference
// species and charateristic times
@ -254,7 +238,7 @@ public:
const scalar t,
const scalarField& c,
scalarField& dcdt,
scalarSquareMatrix& dfdc
scalarSquareMatrix& J
) const;
virtual void solve

271
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/TDACChemistryModel.C
View File

@ -168,9 +168,9 @@ void Foam::TDACChemistryModel<ReactionThermo, ThermoType>::omega
{
const Reaction<ThermoType>& R = this->reactions_[i];
scalar omegai = omega
scalar omegai = R.omega
(
R, c, T, p, pf, cf, lRef, pr, cr, rRef
p, T, c, pf, cf, lRef, pr, cr, rRef
);
forAll(R.lhs(), s)
@ -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(c[lRef], 0.0), exp);
pf *= pow(max(c[lRef], 0), exp);
lRef = si;
slRef = s;
}
else
{
const scalar exp = R.lhs()[s].exponent;
pf *= pow(max(c[si], 0.0), exp);
pf *= pow(max(c[si], 0), exp);
}
}
cf = max(c[lRef], 0.0);
cf = max(c[lRef], 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(c[rRef], 0.0), exp);
pr *= pow(max(c[rRef], 0), exp);
rRef = si;
srRef = s;
}
else
{
const scalar exp = R.rhs()[s].exponent;
pr *= pow(max(c[si], 0.0), exp);
pr *= pow(max(c[si], 0), exp);
}
}
cr = max(c[rRef], 0.0);
cr = max(c[rRef], 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(c[i], 0.0);
this->c_[simplifiedToCompleteIndex_[i]] = max(c[i], 0);
}
}
else
{
for (label i=0; i<this->nSpecie(); i++)
{
this->c_[i] = max(c[i], 0.0);
this->c_[i] = max(c[i], 0);
}
}
@ -398,7 +398,8 @@ void Foam::TDACChemistryModel<ReactionThermo, ThermoType>::jacobian
(
const scalar t,
const scalarField& c,
scalarSquareMatrix& dfdc
scalarField& dcdt,
scalarSquareMatrix& J
) const
{
const bool reduced = mechRed_->active();
@ -416,183 +417,119 @@ void Foam::TDACChemistryModel<ReactionThermo, ThermoType>::jacobian
this->c_ = completeC_;
for (label i=0; i<NsDAC_; i++)
{
this->c_[simplifiedToCompleteIndex_[i]] = max(c[i], 0.0);
this->c_[simplifiedToCompleteIndex_[i]] = max(c[i], 0);
}
}
else
{
forAll(this->c_, i)
{
this->c_[i] = max(c[i], 0.0);
this->c_[i] = max(c[i], 0);
}
}
dfdc = Zero;
J = Zero;
dcdt = Zero;
scalarField hi(this->c_.size());
scalarField cpi(this->c_.size());
forAll(hi, i)
{
hi[i] = this->specieThermo_[i].ha(p, T);
cpi[i] = this->specieThermo_[i].cp(p, T);
}
scalar omegaI = 0;
forAll(this->reactions_, ri)
{
if (!reactionsDisabled_[ri])
{
const Reaction<ThermoType>& R = this->reactions_[ri];
const scalar kf0 = R.kf(p, T, this->c_);
const scalar kr0 = R.kr(kf0, p, T, this->c_);
forAll(R.lhs(), j)
{
label sj = R.lhs()[j].index;
if (reduced)
{
sj = completeToSimplifiedIndex_[sj];
}
scalar kf = kf0;
forAll(R.lhs(), i)
{
const label si = R.lhs()[i].index;
const scalar el = R.lhs()[i].exponent;
if (i == j)
{
if (el < 1)
{
if (this->c_[si] > small)
{
kf *= el*pow(this->c_[si], el - 1);
}
else
{
kf = 0;
}
}
else
{
kf *= el*pow(this->c_[si], el - 1);
}
}
else
{
kf *= pow(this->c_[si], el);
}
}
forAll(R.lhs(), i)
{
label si = R.lhs()[i].index;
if (reduced)
{
si = completeToSimplifiedIndex_[si];
}
const scalar sl = R.lhs()[i].stoichCoeff;
dfdc(si, sj) -= sl*kf;
}
forAll(R.rhs(), i)
{
label si = R.rhs()[i].index;
if (reduced)
{
si = completeToSimplifiedIndex_[si];
}
const scalar sr = R.rhs()[i].stoichCoeff;
dfdc(si, sj) += sr*kf;
}
}
forAll(R.rhs(), j)
{
label sj = R.rhs()[j].index;
if (reduced)
{
sj = completeToSimplifiedIndex_[sj];
}
scalar kr = kr0;
forAll(R.rhs(), i)
{
const label si = R.rhs()[i].index;
const scalar er = R.rhs()[i].exponent;
if (i == j)
{
if (er < 1)
{
if (this->c_[si] > small)
{
kr *= er*pow(this->c_[si], er - 1);
}
else
{
kr = 0;
}
}
else
{
kr *= er*pow(this->c_[si], er - 1);
}
}
else
{
kr *= pow(this->c_[si], er);
}
}
forAll(R.lhs(), i)
{
label si = R.lhs()[i].index;
if (reduced)
{
si = completeToSimplifiedIndex_[si];
}
const scalar sl = R.lhs()[i].stoichCoeff;
dfdc(si, sj) += sl*kr;
}
forAll(R.rhs(), i)
{
label si = R.rhs()[i].index;
if (reduced)
{
si = completeToSimplifiedIndex_[si];
}
const scalar sr = R.rhs()[i].stoichCoeff;
dfdc(si, sj) -= sr*kr;
}
}
scalar kfwd, kbwd;
R.dwdc
(
p,
T,
this->c_,
J,
dcdt,
omegaI,
kfwd,
kbwd,
reduced,
completeToSimplifiedIndex_
);
R.dwdT
(
p,
T,
this->c_,
omegaI,
kfwd,
kbwd,
J,
reduced,
completeToSimplifiedIndex_,
this->nSpecie_
);
}
}
// Calculate the dcdT elements numerically
const scalar delta = 1e-3;
omega(this->c_, T + delta, p, this->dcdt_);
for (label i=0; i<this->nSpecie_; i++)
// The species derivatives of the temperature term are partially computed
// while computing dwdc, they are completed hereunder:
scalar cpMean = 0;
scalar dcpdTMean = 0;
forAll(this->c_, i)
{
dfdc(i, this->nSpecie_) = this->dcdt_[i];
cpMean += this->c_[i]*cpi[i]; // J/(m3.K)
// Already multiplied by rho
dcpdTMean += this->c_[i]*this->specieThermo_[i].dcpdT(p, T);
}
omega(this->c_, T - delta, p, this->dcdt_);
for (label i=0; i<this->nSpecie_; i++)
scalar dTdt = 0;
forAll(hi, i)
{
dfdc(i, this->nSpecie_) =
0.5*(dfdc(i, this->nSpecie_) - this->dcdt_[i])/delta;
if (reduced)
{
const label si = completeToSimplifiedIndex_[i];
if (si != -1)
{
dTdt += hi[i]*dcdt[si]; // J/(m3.s)
}
}
else
{
dTdt += hi[i]*dcdt[i]; // J/(m3.s)
}
}
dTdt /= -cpMean; // K/s
dcdt[this->nSpecie_] = dTdt;
for (label i = 0; i < this->nSpecie_; i++)
{
J(this->nSpecie_, i) = 0;
for (label j = 0; j < this->nSpecie_; j++)
{
const label sj = reduced ? simplifiedToCompleteIndex_[j] : j;
J(this->nSpecie_, i) += hi[sj]*J(j, i);
}
const label si = reduced ? simplifiedToCompleteIndex_[i] : i;
J(this->nSpecie_, i) += cpi[si]*dTdt; // J/(mol.s)
J(this->nSpecie_, i) /= -cpMean; // K/s / (mol/m3)
}
dfdc(this->nSpecie_, this->nSpecie_) = 0;
dfdc(this->nSpecie_ + 1, this->nSpecie_) = 0;
}
template<class ReactionThermo, class ThermoType>
void Foam::TDACChemistryModel<ReactionThermo, ThermoType>::jacobian
(
const scalar t,
const scalarField& c,
scalarField& dcdt,
scalarSquareMatrix& dfdc
) const
{
jacobian(t, c, dfdc);
const scalar T = c[this->nSpecie_];
const scalar p = c[this->nSpecie_ + 1];
// Note: Uses the c_ field initialized by the call to jacobian above
omega(this->c_, T, p, dcdt);
// ddT of dTdt
J(this->nSpecie_, this->nSpecie_) = 0;
for (label i = 0; i < this->nSpecie_; i++)
{
const label si = reduced ? simplifiedToCompleteIndex_[i] : i;
J(this->nSpecie_, this->nSpecie_) +=
cpi[si]*dcdt[i]
+ hi[si]*J(i, this->nSpecie_);
}
J(this->nSpecie_, this->nSpecie_) += dTdt*dcpdTMean;
J(this->nSpecie_, this->nSpecie_) /= -cpMean;
J(this->nSpecie_, this->nSpecie_) += dTdt/T;
}
@ -915,7 +852,7 @@ setTabulationResultsAdd
const label celli
)
{
tabulationResults_[celli] = 0.0;
tabulationResults_[celli] = 0;
}
@ -923,7 +860,7 @@ template<class ReactionThermo, class ThermoType>
void Foam::TDACChemistryModel<ReactionThermo, ThermoType>::
setTabulationResultsGrow(const label celli)
{
tabulationResults_[celli] = 1.0;
tabulationResults_[celli] = 1;
}
@ -934,7 +871,7 @@ setTabulationResultsRetrieve
const label celli
)
{
tabulationResults_[celli] = 2.0;
tabulationResults_[celli] = 2;
}

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

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2016-2017 OpenFOAM Foundation
\\ / A nd | Copyright (C) 2016-2018 OpenFOAM Foundation
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@ -221,20 +221,12 @@ public:
scalarField& dcdt
) const;
//- Pure jacobian function for tabulation
void jacobian
(
const scalar t,
const scalarField& c,
scalarSquareMatrix& dfdc
) const;
virtual void jacobian
(
const scalar t,
const scalarField& c,
scalarField& dcdt,
scalarSquareMatrix& dfdc
scalarSquareMatrix& J
) const;
virtual void solve

84
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/tabulation/ISAT/ISAT.C
View File

@ -65,7 +65,7 @@ Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::ISAT
(
this->coeffsDict_.lookupOrDefault
(
"minBalanceThreshold",0.1*chemisTree_.maxNLeafs()
"minBalanceThreshold", 0.1*chemisTree_.maxNLeafs()
)
),
MRURetrieve_(this->coeffsDict_.lookupOrDefault("MRURetrieve", false)),
@ -169,17 +169,8 @@ void Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::addToMRU
{
if (MRUList_.size() == maxMRUSize_)
{
if (iter() == MRUList_.last())
{
MRUList_.remove(iter);
MRUList_.insert(phi0);
}
else
{
FatalErrorInFunction
<< "wrong MRUList construction"
<< exit(FatalError);
}
MRUList_.remove(iter);
MRUList_.insert(phi0);
}
else
{
@ -238,13 +229,13 @@ void Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::calcNewC
// As we use an approximation of A, Rphiq should be checked for
// negative values
Rphiq[i] = max(0.0,Rphiq[i]);
Rphiq[i] = max(0, Rphiq[i]);
}
// The species is not active A(i, j) = I(i, j)
else
{
Rphiq[i] += dphi[i];
Rphiq[i] = max(0.0,Rphiq[i]);
Rphiq[i] = max(0, Rphiq[i]);
}
}
else // Mechanism reduction is not active
@ -255,7 +246,7 @@ void Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::calcNewC
}
// As we use a first order gradient matrix, Rphiq should be checked
// for negative values
Rphiq[i] = max(0.0,Rphiq[i]);
Rphiq[i] = max(0, Rphiq[i]);
}
}
}
@ -322,6 +313,9 @@ Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::cleanAndBalance()
}
x = xtmp;
}
MRUList_.clear();
// Check if the tree should be balanced according to criterion:
// -the depth of the tree bigger than a*log2(size), log2(size) being the
// ideal depth (e.g. 4 leafs can be stored in a tree of depth 2)
@ -333,7 +327,6 @@ Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::cleanAndBalance()
)
{
chemisTree_.balance();
MRUList_.clear();
treeModified = true;
}
@ -365,7 +358,7 @@ void Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::computeA
Rcq[i] = rhoi*Rphiq[s2c]/this->chemistry_.specieThermo()[s2c].W();
}
Rcq[speciesNumber] = Rphiq[Rphiq.size() - nAdditionalEqns_];
Rcq[speciesNumber+1] = Rphiq[Rphiq.size() - nAdditionalEqns_ + 1];
Rcq[speciesNumber + 1] = Rphiq[Rphiq.size() - nAdditionalEqns_ + 1];
if (this->variableTimeStep())
{
Rcq[speciesNumber + 2] = Rphiq[Rphiq.size() - nAdditionalEqns_ + 2];
@ -373,15 +366,15 @@ void Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::computeA
// Aaa is computed implicitly,
// A is given by A = C(psi0, t0+dt), where C is obtained through solving
// d/dt C(psi0,t) = J(psi(t))C(psi0,t)
// d/dt C(psi0, t) = J(psi(t))C(psi0, t)
// If we solve it implicitly:
// (C(psi0, t0+dt) - C(psi0,t0))/dt = J(psi(t0+dt))C(psi0,t0+dt)
// (C(psi0, t0+dt) - C(psi0, t0))/dt = J(psi(t0+dt))C(psi0, t0+dt)
// The Jacobian is thus computed according to the mapping
// C(psi0,t0+dt)*(I-dt*J(psi(t0+dt))) = C(psi0, t0)
// A = C(psi0,t0)/(I-dt*J(psi(t0+dt)))
// where C(psi0,t0) = I
this->chemistry_.jacobian(runTime_.value(), Rcq, A);
scalarField dcdt(speciesNumber + 2, Zero);
this->chemistry_.jacobian(runTime_.value(), Rcq, dcdt, A);
// The jacobian is computed according to the molar concentration
// the following conversion allows the code to use A with mass fraction
@ -410,21 +403,48 @@ void Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::computeA
// Columns for pressure and temperature
A(i, speciesNumber) *=
-dt*this->chemistry_.specieThermo()[si].W()/rhoi;
A(i, speciesNumber+1) *=
A(i, speciesNumber + 1) *=
-dt*this->chemistry_.specieThermo()[si].W()/rhoi;
}
// For temperature and pressure, only unity on the diagonal
A(speciesNumber, speciesNumber) = 1;
A(speciesNumber + 1, speciesNumber + 1) = 1;
// For the temperature and pressure lines, ddc(dTdt)
// should be converted in ddY(dTdt)
for (label i=0; i<speciesNumber; i++)
{
label si = i;
if (mechRedActive)
{
si = this->chemistry_.simplifiedToCompleteIndex()[i];
}
A(speciesNumber, i) *=
-dt*rhoi/this->chemistry_.specieThermo()[si].W();
A(speciesNumber + 1, i) *=
-dt*rhoi/this->chemistry_.specieThermo()[si].W();
}
A(speciesNumber, speciesNumber) = -dt*A(speciesNumber, speciesNumber) + 1;
A(speciesNumber + 1, speciesNumber + 1) =
-dt*A(speciesNumber + 1, speciesNumber + 1) + 1;
if (this->variableTimeStep())
{
A[speciesNumber + 2][speciesNumber + 2] = 1;
A(speciesNumber + 2, speciesNumber + 2) = 1;
}
// Inverse of (I-dt*J(psi(t0+dt)))
LUscalarMatrix LUA(A);
LUA.inv(A);
// After inversion, lines of p and T are set to 0 except diagonal. This
// avoid skewness of the ellipsoid of accuracy and potential issues in the
// binary tree.
for (label i=0; i<speciesNumber; i++)
{
A(speciesNumber, i) = 0;
A(speciesNumber + 1, i) = 0;
}
}
@ -498,7 +518,7 @@ bool Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::retrieve
}
lastSearch_->lastTimeUsed() = this->chemistry_.timeSteps();
addToMRU(phi0);
calcNewC(phi0,phiq, Rphiq);
calcNewC(phi0, phiq, Rphiq);
nRetrieved_++;
return true;
}
@ -525,11 +545,12 @@ Foam::label Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::add
// option is on, the code first tries to grow the point hold by lastSearch_
if (lastSearch_ && growPoints_)
{
if (grow(lastSearch_,phiq, Rphiq))
if (grow(lastSearch_, phiq, Rphiq))
{
nGrowth_++;
growthOrAddFlag = 0;
// the structure of the tree is not modified, return false
addToMRU(lastSearch_);
//the structure of the tree is not modified, return false
return growthOrAddFlag;
}
}
@ -605,7 +626,10 @@ Foam::label Foam::chemistryTabulationMethods::ISAT<CompType, ThermoType>::add
scaleFactor_.size(),
lastSearch_ // lastSearch_ may be nullptr (handled by binaryTree)
);
if (lastSearch_ != nullptr)
{
addToMRU(lastSearch_);
}
nAdd_++;
return growthOrAddFlag;

21
src/thermophysicalModels/radiation/derivedFvPatchFields/radiationCoupledBase/radiationCoupledBase.C
View File

@ -28,7 +28,7 @@ License
#include "mappedPatchBase.H"
#include "fvPatchFieldMapper.H"
#include "radiationModel.H"
#include "noRadiation.H"
#include "opaqueSolid.H"
#include "absorptionEmissionModel.H"
// * * * * * * * * * * * * * Static Member Data * * * * * * * * * * * * * * //
@ -151,29 +151,20 @@ Foam::scalarField Foam::radiationCoupledBase::emissivity() const
const polyMesh& nbrMesh = mpp.sampleMesh();
const radiation::radiationModel& radiation =
nbrMesh.lookupObject<radiation::radiationModel>
const radiation::opaqueSolid& radiation =
nbrMesh.lookupObject<radiation::opaqueSolid>
(
"radiationProperties"
);
if (isType<radiation::noRadiation>(radiation))
{
FatalErrorInFunction
<< "No radiation model defined for region "
<< nbrMesh.name() << nl
<< " required for option 'solidRadiation' "
"of patchField type " << type()
<< " on patch " << patch_.name()
<< abort(FatalError);
}
const fvMesh& nbrFvMesh = refCast<const fvMesh>(nbrMesh);
const fvPatch& nbrPatch =
nbrFvMesh.boundary()[mpp.samplePolyPatch().index()];
// NOTE: for an opaqueSolid the absorptionEmission model returns the
// emissivity of the surface rather than the emission coefficient
// and the input specification MUST correspond to this.
scalarField emissivity
(
radiation.absorptionEmission().e()().boundaryField()

12
src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinLexer.L
View File

@ -651,6 +651,18 @@ bool finishReaction = false;
}
<readThermoSpecieName>{end} {
Reaction<gasHThermoPhysics>::TlowDefault = max
(
Reaction<gasHThermoPhysics>::TlowDefault,
currentLowT
);
Reaction<gasHThermoPhysics>::ThighDefault = min
(
Reaction<gasHThermoPhysics>::ThighDefault,
currentHighT
);
BEGIN(INITIAL);
}

20
src/thermophysicalModels/reactionThermo/chemistryReaders/chemkinReader/chemkinReader.C
View File

@ -26,6 +26,7 @@ License
#include "chemkinReader.H"
#include <fstream>
#include "atomicWeights.H"
#include "ReactionProxy.H"
#include "IrreversibleReaction.H"
#include "ReversibleReaction.H"
#include "NonEquilibriumReversibleReaction.H"
@ -182,7 +183,7 @@ void Foam::chemkinReader::addReactionType
new IrreversibleReaction
<Reaction, gasHThermoPhysics, ReactionRateType>
(
Reaction<gasHThermoPhysics>
ReactionProxy<gasHThermoPhysics>
(
speciesTable_,
lhs.shrink(),
@ -202,7 +203,7 @@ void Foam::chemkinReader::addReactionType
new ReversibleReaction
<Reaction, gasHThermoPhysics, ReactionRateType>
(
Reaction<gasHThermoPhysics>
ReactionProxy<gasHThermoPhysics>
(
speciesTable_,
lhs.shrink(),
@ -490,7 +491,7 @@ void Foam::chemkinReader::addReaction
new NonEquilibriumReversibleReaction
<Reaction, gasHThermoPhysics, ArrheniusReactionRate>
(
Reaction<gasHThermoPhysics>
ReactionProxy<gasHThermoPhysics>
(
speciesTable_,
lhs.shrink(),
@ -546,7 +547,7 @@ void Foam::chemkinReader::addReaction
thirdBodyArrheniusReactionRate
>
(
Reaction<gasHThermoPhysics>
ReactionProxy<gasHThermoPhysics>
(
speciesTable_,
lhs.shrink(),
@ -646,9 +647,13 @@ void Foam::chemkinReader::addReaction
reactions_.append
(
new NonEquilibriumReversibleReaction
<Reaction, gasHThermoPhysics, LandauTellerReactionRate>
<
Reaction,
gasHThermoPhysics,
LandauTellerReactionRate
>
(
Reaction<gasHThermoPhysics>
ReactionProxy<gasHThermoPhysics>
(
speciesTable_,
lhs.shrink(),
@ -780,6 +785,9 @@ void Foam::chemkinReader::read
const fileName& transportFileName
)
{
Reaction<gasHThermoPhysics>::TlowDefault = 0;
Reaction<gasHThermoPhysics>::ThighDefault = great;
transportDict_.read(IFstream(transportFileName)());
if (thermoFileName != fileName::null)

31
src/thermophysicalModels/solidSpecie/reaction/Reactions/solidReaction/solidReaction.H
View File

@ -59,7 +59,7 @@ inline Ostream& operator<<(Ostream&, const solidReaction<ReactionThermo>&);
template<class ReactionThermo>
class solidReaction
:
public Reaction<ReactionThermo>
public Reaction<ReactionThermo>
{
private:
@ -129,28 +129,6 @@ public:
);
//- Construct and return a clone
virtual autoPtr<Reaction<ReactionThermo>> clone() const
{
return autoPtr<Reaction<ReactionThermo>>
(
new solidReaction<ReactionThermo>(*this)
);
}
//- Construct and return a clone with new speciesTable
virtual autoPtr<Reaction<ReactionThermo>> clone
(
const speciesTable& species
) const
{
return autoPtr<Reaction<ReactionThermo>>
(
new solidReaction<ReactionThermo>(*this, species)
);
}
//- Destructor
virtual ~solidReaction()
{}
@ -160,12 +138,13 @@ public:
// Access
// - Access to gas components of the reaction
//- Access to the gas components of the left hand side
virtual const List<specieCoeffs>& grhs() const;
//- Access to the gas components of the right hand side
virtual const List<specieCoeffs>& glhs() const;
// - Access to gas specie list
//- Access to gas specie list
virtual const speciesTable& gasSpecies() const;

33
src/thermophysicalModels/solidSpecie/reaction/reactionRate/solidArrheniusReactionRate/solidArrheniusReactionRate.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
@ -104,6 +104,37 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
// By default this value is 1 as it multiplies the third-body term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
// By default this value is 0 since ddT of molecularity is approx.0
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

52
src/thermophysicalModels/solidSpecie/reaction/reactionRate/solidArrheniusReactionRate/solidArrheniusReactionRateI.H
View File

@ -60,18 +60,60 @@ inline Foam::scalar Foam::solidArrheniusReactionRate::operator()
const scalarField&
) const
{
scalar ak = A_;
if (T < Tcrit_)
{
ak *= 0.0;
return 0;
}
else
{
ak *= exp(-Ta_/T);
return A_*exp(-Ta_/T);
}
}
return ak;
inline Foam::scalar Foam::solidArrheniusReactionRate::ddT
(
const scalar p,
const scalar T,
const scalarField&
) const
{
if (T < Tcrit_)
{
return 0;
}
else
{
return A_*exp(-Ta_/T)*Ta_/sqr(T);
}
}
inline const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::solidArrheniusReactionRate::beta() const
{
return NullObjectRef<List<Tuple2<label, scalar>>>();
}
inline void Foam::solidArrheniusReactionRate::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{}
inline Foam::scalar Foam::solidArrheniusReactionRate::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0;
}

156
src/thermophysicalModels/specie/reaction/Reactions/IrreversibleReaction/IrreversibleReaction.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
@ -106,6 +106,160 @@ Foam::scalar Foam::IrreversibleReaction
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar Foam::IrreversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::kr
(
const scalar kfwd,
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0;
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar Foam::IrreversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::kr
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0;
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar Foam::IrreversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dkfdT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return k_.ddT(p, T, c);
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar Foam::IrreversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dkrdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar dkfdT,
const scalar kr
) const
{
return 0;
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::IrreversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::beta() const
{
return k_.beta();
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
void Foam::IrreversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{
k_.dcidc(p, T, c, dcidc);
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar Foam::IrreversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return k_.dcidT(p, T, c);
}
template
<
template<class> class ReactionType,

70
src/thermophysicalModels/specie/reaction/Reactions/IrreversibleReaction/IrreversibleReaction.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
@ -25,8 +25,7 @@ Class
Foam::IrreversibleReaction
Description
Simple extension of Reaction to handle reversible reactions using
equilibrium thermodynamics.
Simple extension of Reaction to handle irreversible reactions
SourceFiles
IrreversibleReaction.C
@ -164,6 +163,71 @@ public:
const scalarField& c
) const;
//- Reverse rate constant from the given forward rate constant
// Returns 0
virtual scalar kr
(
const scalar kfwd,
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Reverse rate constant
// Returns 0
virtual scalar kr
(
const scalar p,
const scalar T,
const scalarField& c
) const;
// IrreversibleReaction Jacobian functions
//- Temperature derivative of forward rate
virtual scalar dkfdT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Temperature derivative of reverse rate
// Returns 0
virtual scalar dkrdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar dkfdT,
const scalar kr
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
virtual const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
// By default this value is 1 as it multiplies the third-body term
virtual void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
// By default this value is 0 since ddT of molecularity is approx.0
virtual scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write
virtual void write(Ostream&) const;

113
src/thermophysicalModels/specie/reaction/Reactions/NonEquilibriumReversibleReaction/NonEquilibriumReversibleReaction.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
@ -178,6 +178,117 @@ Foam::NonEquilibriumReversibleReaction
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar
Foam::NonEquilibriumReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dkfdT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return fk_.ddT(p, T, c);
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar
Foam::NonEquilibriumReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dkrdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar dkfdT,
const scalar kr
) const
{
return rk_.ddT(p, T, c);
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::NonEquilibriumReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::beta() const
{
return rk_.beta();
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
void Foam::NonEquilibriumReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{
fk_.dcidc(p, T, c, dcidc);
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar Foam::NonEquilibriumReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return fk_.dcidT(p, T, c);
}
template
<
template<class> class ReactionType,

47
src/thermophysicalModels/specie/reaction/Reactions/NonEquilibriumReversibleReaction/NonEquilibriumReversibleReaction.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
@ -167,6 +167,51 @@ public:
) const;
// ReversibleReaction Jacobian functions
//- Temperature derivative of forward rate
virtual scalar dkfdT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Temperature derivative of backward rate
virtual scalar dkrdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar dkfdT,
const scalar kr
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
virtual const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
// By default this value is 1 as it multiplies the third-body term
virtual void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
// By default this value is 0 since ddT of molecularity is approx.0
virtual scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write
virtual void write(Ostream&) const;
};

417
src/thermophysicalModels/specie/reaction/Reactions/Reaction/Reaction.C
View File

@ -29,7 +29,13 @@ License
// * * * * * * * * * * * * * * * * Static Data * * * * * * * * * * * * * * * //
template<class ReactionThermo>
Foam::label Foam::Reaction<ReactionThermo>::nUnNamedReactions = 0;
Foam::label Foam::Reaction<ReactionThermo>::nUnNamedReactions(0);
template<class ReactionThermo>
Foam::scalar Foam::Reaction<ReactionThermo>::TlowDefault(0);
template<class ReactionThermo>
Foam::scalar Foam::Reaction<ReactionThermo>::ThighDefault(great);
// * * * * * * * * * * * * * Protected Member Functions * * * * * * * * * * //
@ -160,6 +166,8 @@ Foam::Reaction<ReactionThermo>::Reaction
ReactionThermo::thermoType(*thermoDatabase[species[0]]),
name_("un-named-reaction-" + Foam::name(getNewReactionID())),
species_(species),
Tlow_(TlowDefault),
Thigh_(ThighDefault),
lhs_(lhs),
rhs_(rhs)
{
@ -177,6 +185,8 @@ Foam::Reaction<ReactionThermo>::Reaction
ReactionThermo::thermoType(r),
name_(r.name() + "Copy"),
species_(species),
Tlow_(r.Tlow()),
Thigh_(r.Thigh()),
lhs_(r.lhs_),
rhs_(r.rhs_)
{}
@ -197,7 +207,7 @@ Foam::Reaction<ReactionThermo>::specieCoeffs::specieCoeffs
}
else
{
stoichCoeff = 1.0;
stoichCoeff = 1;
}
exponent = stoichCoeff;
@ -330,7 +340,9 @@ Foam::Reaction<ReactionThermo>::Reaction
:
ReactionThermo::thermoType(*thermoDatabase[species[0]]),
name_(dict.dictName()),
species_(species)
species_(species),
Tlow_(dict.lookupOrDefault<scalar>("Tlow", TlowDefault)),
Thigh_(dict.lookupOrDefault<scalar>("Thigh", ThighDefault))
{
setLRhs
(
@ -388,39 +400,402 @@ void Foam::Reaction<ReactionThermo>::write(Ostream& os) const
template<class ReactionThermo>
Foam::scalar Foam::Reaction<ReactionThermo>::kf
void Foam::Reaction<ReactionThermo>::ddot
(
const scalar p,
const scalar T,
const scalarField& c
const scalarField& c,
scalarField& d
) const
{
return 0.0;
}
template<class ReactionThermo>
Foam::scalar Foam::Reaction<ReactionThermo>::kr
void Foam::Reaction<ReactionThermo>::fdot
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& f
) const
{
}
template<class ReactionThermo>
void Foam::Reaction<ReactionThermo>::omega
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcdt
) const
{
scalar pf, cf, pr, cr;
label lRef, rRef;
scalar omegaI = omega
(
p, T, c, pf, cf, lRef, pr, cr, rRef
);
forAll(lhs_, i)
{
const label si = lhs_[i].index;
const scalar sl = lhs_[i].stoichCoeff;
dcdt[si] -= sl*omegaI;
}
forAll(rhs_, i)
{
const label si = rhs_[i].index;
const scalar sr = rhs_[i].stoichCoeff;
dcdt[si] += sr*omegaI;
}
}
template<class ReactionThermo>
Foam::scalar Foam::Reaction<ReactionThermo>::omega
(
const scalar p,
const scalar T,
const scalarField& c,
scalar& pf,
scalar& cf,
label& lRef,
scalar& pr,
scalar& cr,
label& rRef
) const
{
scalar clippedT = min(max(T, this->Tlow()), this->Thigh());
const scalar kf = this->kf(p, clippedT, c);
const scalar kr = this->kr(kf, p, clippedT, c);
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++)
{
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);
}
}
cf = max(c[lRef], 0);
{
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);
}
}
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;
}
template<class ReactionThermo>
void Foam::Reaction<ReactionThermo>::dwdc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarSquareMatrix& J,
scalarField& dcdt,
scalar& omegaI,
scalar& kfwd,
scalar& kbwd,
const bool reduced,
const List<label>& c2s
) const
{
scalar pf, cf, pr, cr;
label lRef, rRef;
omegaI = omega(p, T, c, pf, cf, lRef, pr, cr, rRef);
forAll(lhs_, i)
{
const label si = reduced ? c2s[lhs_[i].index] : lhs_[i].index;
const scalar sl = lhs_[i].stoichCoeff;
dcdt[si] -= sl*omegaI;
}
forAll(rhs_, i)
{
const label si = reduced ? c2s[rhs_[i].index] : rhs_[i].index;
const scalar sr = rhs_[i].stoichCoeff;
dcdt[si] += sr*omegaI;
}
kfwd = this->kf(p, T, c);
kbwd = this->kr(kfwd, p, T, c);
forAll(lhs_, j)
{
const label sj = reduced ? c2s[lhs_[j].index] : lhs_[j].index;
scalar kf = kfwd;
forAll(lhs_, i)
{
const label si = lhs_[i].index;
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);
}
}
else
{
kf *= pow(c[si], el);
}
}
forAll(lhs_, i)
{
const label si = reduced ? c2s[lhs_[i].index] : lhs_[i].index;
const scalar sl = lhs_[i].stoichCoeff;
J(si, sj) -= sl*kf;
}
forAll(rhs_, i)
{
const label si = reduced ? c2s[rhs_[i].index] : rhs_[i].index;
const scalar sr = rhs_[i].stoichCoeff;
J(si, sj) += sr*kf;
}
}
forAll(rhs_, j)
{
const label sj = reduced ? c2s[rhs_[j].index] : rhs_[j].index;
scalar kr = kbwd;
forAll(rhs_, i)
{
const label si = rhs_[i].index;
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);
}
}
else
{
kr *= pow(c[si], er);
}
}
forAll(lhs_, i)
{
const label si = reduced ? c2s[lhs_[i].index] : lhs_[i].index;
const scalar sl = lhs_[i].stoichCoeff;
J(si, sj) += sl*kr;
}
forAll(rhs_, i)
{
const label si = reduced ? c2s[rhs_[i].index] : rhs_[i].index;
const scalar sr = rhs_[i].stoichCoeff;
J(si, sj) -= sr*kr;
}
}
// When third-body species are involved, additional terms are added
// beta function returns an empty list when third-body are not involved
if (this->beta().size() > 0)
{
scalarField dcidc(this->beta().size());
this->dcidc(p, T, c, dcidc);
forAll(this->beta(), j)
{
label sj = this-> beta()[j].first();
sj = reduced ? c2s[sj] : sj;
if (sj != -1)
{
forAll(lhs_, i)
{
const label si =
reduced ? c2s[lhs_[i].index] : lhs_[i].index;
const scalar sl = lhs_[i].stoichCoeff;
J(si, sj) -= sl*dcidc[j]*omegaI;
}
forAll(rhs_, i)
{
const label si =
reduced ? c2s[rhs_[i].index] : rhs_[i].index;
const scalar sr = rhs_[i].stoichCoeff;
J(si, sj) += sr*dcidc[j]*omegaI;
}
}
}
}
}
template<class ReactionThermo>
void Foam::Reaction<ReactionThermo>::dwdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar omegaI,
const scalar kfwd,
const scalar p,
const scalar T,
const scalarField& c
const scalar kbwd,
scalarSquareMatrix& J,
const bool reduced,
const List<label>& c2s,
const label indexT
) const
{
return 0.0;
}
scalar kf = kfwd;
scalar kr = kbwd;
scalar dkfdT = this->dkfdT(p, T, c);
scalar dkrdT = this->dkrdT(p, T, c, dkfdT, kr);
template<class ReactionThermo>
Foam::scalar Foam::Reaction<ReactionThermo>::kr
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0.0;
scalar sumExp = 0.0;
forAll(lhs_, i)
{
const label si = lhs_[i].index;
const scalar el = lhs_[i].exponent;
const scalar cExp = pow(c[si], el);
dkfdT *= cExp;
kf *= cExp;
sumExp += el;
}
kf *= -sumExp/T;
sumExp = 0.0;
forAll(rhs_, i)
{
const label si = rhs_[i].index;
const scalar er = rhs_[i].exponent;
const scalar cExp = pow(c[si], er);
dkrdT *= cExp;
kr *= cExp;
sumExp += er;
}
kr *= -sumExp/T;
// dqidT includes the third-body (or pressure dependent) effect
scalar dqidT = dkfdT - dkrdT + kf - kr;
// For reactions including third-body efficiencies or pressure dependent
// reaction, an additional term is needed
scalar dcidT = this->dcidT(p, T, c);
dcidT *= omegaI;
// J(i, indexT) = sum_reactions nu_i dqdT
forAll(lhs_, i)
{
const label si = reduced ? c2s[lhs_[i].index] : lhs_[i].index;
const scalar sl = lhs_[i].stoichCoeff;
J(si, indexT) -= sl*(dqidT + dcidT);
}
forAll(rhs_, i)
{
const label si = reduced ? c2s[rhs_[i].index] : rhs_[i].index;
const scalar sr = rhs_[i].stoichCoeff;
J(si, indexT) += sr*(dqidT + dcidT);
}
}

161
src/thermophysicalModels/specie/reaction/Reactions/Reaction/Reaction.H
View File

@ -40,6 +40,8 @@ SourceFiles
#include "speciesTable.H"
#include "HashPtrTable.H"
#include "scalarField.H"
#include "simpleMatrix.H"
#include "Tuple2.H"
#include "typeInfo.H"
#include "runTimeSelectionTables.H"
@ -84,6 +86,8 @@ public:
//- Number of un-named reactions
static label nUnNamedReactions;
//- Default temperature limits of applicability of reaction rates
static scalar TlowDefault, ThighDefault;
// Public data types
@ -134,6 +138,9 @@ private:
//- List of specie names present in reaction system
const speciesTable& species_;
//- Temperature limits of applicability of reaction rates
scalar Tlow_, Thigh_;
//- Specie info for the left-hand-side of the reaction
List<specieCoeffs> lhs_;
@ -201,25 +208,13 @@ public:
);
//- Construct and return a clone
virtual autoPtr<Reaction<ReactionThermo>> clone() const //
{
return autoPtr<Reaction<ReactionThermo>>
(
new Reaction<ReactionThermo>(*this)
);
}
virtual autoPtr<Reaction<ReactionThermo>> clone() const = 0;
//- Construct and return a clone with new speciesTable
virtual autoPtr<Reaction<ReactionThermo>> clone
(
const speciesTable& species
) const
{
return autoPtr<Reaction<ReactionThermo>>
(
new Reaction<ReactionThermo>(*this, species)
);
}
) const = 0;
// Selectors
@ -242,14 +237,22 @@ public:
// Access
inline word& name();
inline const word& name() const;
// - Access to basic components of the reaction
inline scalar Tlow() const;
inline scalar Thigh() const;
//- Access to the components of the left hand side
inline const List<specieCoeffs>& lhs() const;
//- Access to the components of the right hand side
inline const List<specieCoeffs>& rhs() const;
// - Access to gas components of the reaction
//- Access to the gas components of the left hand side
virtual const List<specieCoeffs>& grhs() const;
//- Access to the gas components of the right hand side
virtual const List<specieCoeffs>& glhs() const;
//- Access to specie list
@ -268,6 +271,49 @@ public:
);
// Reaction rate coefficients
//- Forward reaction rate
void ddot
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& d
) const;
//- Backward reaction rate
void fdot
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& f
) const;
//- Net reaction rate for individual species
void omega
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcdt
) const;
//- Net reaction rate
scalar omega
(
const scalar p,
const scalar T,
const scalarField& c,
scalar& pf,
scalar& cf,
label& lRef,
scalar& pr,
scalar& cr,
label& rRef
) const;
// Reaction rate coefficients
//- Forward rate constant
@ -276,7 +322,7 @@ public:
const scalar p,
const scalar T,
const scalarField& c
) const;
) const = 0;
//- Reverse rate constant from the given forward rate constant
virtual scalar kr
@ -285,18 +331,91 @@ public:
const scalar p,
const scalar T,
const scalarField& c
) const;
) const = 0;
//- Reverse rate constant.
// Note this evaluates the forward rate constant and divides by the
// equilibrium constant
//- Reverse rate constant
virtual scalar kr
(
const scalar p,
const scalar T,
const scalarField& c
) const = 0;
// Jacobian coefficients
//- Derivative of the net reaction rate for each species involved
// w.r.t. the species concentration
void dwdc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarSquareMatrix& J,
scalarField& dcdt,
scalar& omegaI,
scalar& kfwd,
scalar& kbwd,
const bool reduced,
const List<label>& c2s
) const;
//- Derivative of the net reaction rate for each species involved
// w.r.t. the temperature
void dwdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar omegaI,
const scalar kfwd,
const scalar kbwd,
scalarSquareMatrix& J,
const bool reduced,
const List<label>& c2s,
const label indexT
) const;
//- Temperature derivative of forward rate
virtual scalar dkfdT
(
const scalar p,
const scalar T,
const scalarField& c
) const = 0;
//- Temperature derivative of reverse rate
virtual scalar dkrdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar dkfdT,
const scalar kr
) const = 0;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
virtual const List<Tuple2<label, scalar>>& beta() const = 0;
//- Species concentration derivative of the pressure dependent term
virtual void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const = 0;
//- Temperature derivative of the pressure dependent term
virtual scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const = 0;
//- Write
virtual void write(Ostream&) const;

21
src/thermophysicalModels/specie/reaction/Reactions/Reaction/ReactionI.H
View File

@ -32,6 +32,13 @@ namespace Foam
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
template<class ReactionThermo>
inline word& Reaction<ReactionThermo>::name()
{
return name_;
}
template<class ReactionThermo>
inline const word& Reaction<ReactionThermo>::name() const
{
@ -39,6 +46,20 @@ inline const word& Reaction<ReactionThermo>::name() const
}
template<class ReactionThermo>
inline scalar Reaction<ReactionThermo>::Tlow() const
{
return Tlow_;
}
template<class ReactionThermo>
inline scalar Reaction<ReactionThermo>::Thigh() const
{
return Thigh_;
}
template<class ReactionThermo>
inline const List<typename Reaction<ReactionThermo>::specieCoeffs>&
Reaction<ReactionThermo>::lhs() const

9
src/thermophysicalModels/specie/reaction/Reactions/ReactionList/ReactionList.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
@ -84,6 +84,13 @@ bool Foam::ReactionList<ThermoType>::readReactionDict()
{
const dictionary& reactions(dict_.subDict("reactions"));
// Set general temperature limits from the dictionary
Reaction<ThermoType>::TlowDefault =
dict_.lookupOrDefault<scalar>("Tlow", 0);
Reaction<ThermoType>::ThighDefault =
dict_.lookupOrDefault<scalar>("Thigh", great);
forAllConstIter(dictionary, reactions, iter)
{
const word reactionName = iter().keyword();

207
src/thermophysicalModels/specie/reaction/Reactions/ReactionProxy/ReactionProxy.C Normal file
View File

@ -0,0 +1,207 @@
/*---------------------------------------------------------------------------*\
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2018 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/>.
\*---------------------------------------------------------------------------*/
#include "ReactionProxy.H"
// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * //
template<class ReactionThermo>
Foam::ReactionProxy<ReactionThermo>::ReactionProxy
(
const speciesTable& species,
const List<typename Reaction<ReactionThermo>::specieCoeffs>& lhs,
const List<typename Reaction<ReactionThermo>::specieCoeffs>& rhs,
const HashPtrTable<ReactionThermo>& thermoDatabase
)
:
Reaction<ReactionThermo>
(
species,
lhs,
rhs,
thermoDatabase
)
{}
template<class ReactionThermo>
Foam::ReactionProxy<ReactionThermo>::ReactionProxy
(
const Reaction<ReactionThermo>& r,
const speciesTable& species
)
:
Reaction<ReactionThermo>
(
r,
species
)
{}
template<class ReactionThermo>
Foam::ReactionProxy<ReactionThermo>::ReactionProxy
(
const speciesTable& species,
const HashPtrTable<ReactionThermo>& thermoDatabase,
const dictionary& dict
)
:
Reaction<ReactionThermo>
(
species,
thermoDatabase,
dict
)
{}
template<class ReactionThermo>
Foam::autoPtr<Foam::Reaction<ReactionThermo>>
Foam::ReactionProxy<ReactionThermo>::clone() const
{
NotImplemented;
return autoPtr<Foam::Reaction<ReactionThermo>>();
}
template<class ReactionThermo>
Foam::autoPtr<Foam::Reaction<ReactionThermo>>
Foam::ReactionProxy<ReactionThermo>::clone
(
const speciesTable& species
) const
{
NotImplemented;
return autoPtr<Reaction<ReactionThermo>>();
}
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
template<class ReactionThermo>
Foam::scalar Foam::ReactionProxy<ReactionThermo>::kf
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
NotImplemented;
return 0;
}
template<class ReactionThermo>
Foam::scalar Foam::ReactionProxy<ReactionThermo>::kr
(
const scalar kfwd,
const scalar p,
const scalar T,
const scalarField& c
) const
{
NotImplemented;
return 0;
}
template<class ReactionThermo>
Foam::scalar Foam::ReactionProxy<ReactionThermo>::kr
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
NotImplemented;
return 0;
}
template<class ReactionThermo>
Foam::scalar Foam::ReactionProxy<ReactionThermo>::dkfdT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
NotImplemented;
return 0;
}
template<class ReactionThermo>
Foam::scalar Foam::ReactionProxy<ReactionThermo>::dkrdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar dkfdT,
const scalar kr
) const
{
NotImplemented;
return 0;
}
template<class ReactionThermo>
const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::ReactionProxy<ReactionThermo>::beta() const
{
NotImplemented;
return NullObjectRef<List<Tuple2<label, scalar>>>();
}
template<class ReactionThermo>
void Foam::ReactionProxy<ReactionThermo>::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{
NotImplemented;
}
template<class ReactionThermo>
Foam::scalar Foam::ReactionProxy<ReactionThermo>::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
NotImplemented;
return 0;
}
// ************************************************************************* //

189
src/thermophysicalModels/specie/reaction/Reactions/ReactionProxy/ReactionProxy.H Normal file
View File

@ -0,0 +1,189 @@
/*---------------------------------------------------------------------------*\
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2018 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::ReactionProxy
Description
Proxy version of Reaction which provides dummy implementations of the
abstract virtual functions.
Used for read-construction and format conversion.
SourceFiles
ReactionProxy.C
\*---------------------------------------------------------------------------*/
#ifndef ReactionProxy_H
#define ReactionProxy_H
#include "Reaction.H"
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
namespace Foam
{
/*---------------------------------------------------------------------------*\
Class ReactionProxy Declaration
\*---------------------------------------------------------------------------*/
template<class ReactionThermo>
class ReactionProxy
:
public Reaction<ReactionThermo>
{
public:
// Constructors
//- Construct from components
ReactionProxy
(
const speciesTable& species,
const List<typename Reaction<ReactionThermo>::specieCoeffs>& lhs,
const List<typename Reaction<ReactionThermo>::specieCoeffs>& rhs,
const HashPtrTable<ReactionThermo>& thermoDatabase
);
//- Construct as copy given new speciesTable
ReactionProxy
(
const Reaction<ReactionThermo>&,
const speciesTable& species
);
//- Construct from dictionary
ReactionProxy
(
const speciesTable& species,
const HashPtrTable<ReactionThermo>& thermoDatabase,
const dictionary& dict
);
//- Construct and return a clone
virtual autoPtr<Reaction<ReactionThermo>> clone() const;
//- Construct and return a clone with new speciesTable
virtual autoPtr<Reaction<ReactionThermo>> clone
(
const speciesTable& species
) const;
//- Destructor
virtual ~ReactionProxy()
{}
// Member Functions
// Reaction rate coefficients
//- Forward rate constant
virtual scalar kf
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Reverse rate constant from the given forward rate constant
virtual scalar kr
(
const scalar kfwd,
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Reverse rate constant
virtual scalar kr
(
const scalar p,
const scalar T,
const scalarField& c
) const;
// Jacobian coefficients
//- Temperature derivative of forward rate
virtual scalar dkfdT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Temperature derivative of reverse rate
virtual scalar dkrdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar dkfdT,
const scalar kr
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
virtual const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
virtual void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
virtual scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
};
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
} // End namespace Foam
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
#ifdef NoRepository
#include "ReactionProxy.C"
#endif
// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * //
#endif
// ************************************************************************* //

111
src/thermophysicalModels/specie/reaction/Reactions/ReversibleReaction/ReversibleReaction.C
View File

@ -151,6 +151,117 @@ Foam::scalar Foam::ReversibleReaction
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar Foam::ReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dkfdT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return k_.ddT(p, T, c);
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar Foam::ReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dkrdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar dkfdT,
const scalar kr
) const
{
scalar Kc = max(this->Kc(p, T), rootSmall);
return dkfdT/Kc - kr*this->dKcdTbyKc(p, T);
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::ReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::beta() const
{
return k_.beta();
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
void Foam::ReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{
k_.dcidc(p, T, c, dcidc);
}
template
<
template<class> class ReactionType,
class ReactionThermo,
class ReactionRate
>
Foam::scalar Foam::ReversibleReaction
<
ReactionType,
ReactionThermo,
ReactionRate
>::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return k_.dcidT(p, T, c);
}
template
<
template<class> class ReactionType,

47
src/thermophysicalModels/specie/reaction/Reactions/ReversibleReaction/ReversibleReaction.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
@ -180,6 +180,51 @@ public:
) const;
// ReversibleReaction Jacobian functions
//- Temperature derivative of forward rate
virtual scalar dkfdT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Temperature derivative of backward rate
virtual scalar dkrdT
(
const scalar p,
const scalar T,
const scalarField& c,
const scalar dkfdT,
const scalar kr
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
virtual const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
// By default this value is 1 as it multiplies the third-body term
virtual void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
// By default this value is 0 since ddT of molecularity is approx.0
virtual scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write
virtual void write(Ostream&) const;
};

33
src/thermophysicalModels/specie/reaction/reactionRate/ArrheniusReactionRate/ArrheniusReactionRate.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
@ -100,6 +100,37 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
// By default this value is 1 as it multiplies the third-body term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
// By default this value is 0 since ddT of molecularity is approx.0
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

51
src/thermophysicalModels/specie/reaction/reactionRate/ArrheniusReactionRate/ArrheniusReactionRateI.H
View File

@ -75,6 +75,57 @@ inline Foam::scalar Foam::ArrheniusReactionRate::operator()
}
inline Foam::scalar Foam::ArrheniusReactionRate::ddT
(
const scalar p,
const scalar T,
const scalarField&
) const
{
scalar ak = A_;
if (mag(beta_) > vSmall)
{
ak *= pow(T, beta_);
}
if (mag(Ta_) > vSmall)
{
ak *= exp(-Ta_/T);
}
return ak*(beta_+Ta_/T)/T;
}
inline const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::ArrheniusReactionRate::beta() const
{
return NullObjectRef<List<Tuple2<label, scalar>>>();
}
inline void Foam::ArrheniusReactionRate::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{}
inline Foam::scalar Foam::ArrheniusReactionRate::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0;
}
inline void Foam::ArrheniusReactionRate::write(Ostream& os) const
{
os.writeKeyword("A") << A_ << token::END_STATEMENT << nl;

37
src/thermophysicalModels/specie/reaction/reactionRate/ChemicallyActivatedReactionRate/ChemicallyActivatedReactionRate.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
@ -69,6 +69,7 @@ class ChemicallyActivatedReactionRate
ReactionRate kInf_;
ChemicallyActivationFunction F_;
thirdBodyEfficiencies thirdBodyEfficiencies_;
List<Tuple2<label, scalar>> beta_;
public:
@ -109,6 +110,40 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const
{
return beta_;
}
//- Species concentration derivative of the pressure dependent term
// By default this value is 1 as it multiplies the third-body term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
// By default this value is 0 since ddT of molecularity is approx.0
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

124
src/thermophysicalModels/specie/reaction/reactionRate/ChemicallyActivatedReactionRate/ChemicallyActivatedReactionRateI.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
@ -42,7 +42,12 @@ inline Foam::ChemicallyActivatedReactionRate
kInf_(kInf),
F_(F),
thirdBodyEfficiencies_(tbes)
{}
{
forAll(tbes, i)
{
beta_.append(Tuple2<label, scalar>(i, tbes[i]));
}
}
template<class ReactionRate, class ChemicallyActivationFunction>
@ -60,7 +65,19 @@ inline Foam::ChemicallyActivatedReactionRate
kInf_(species, dict),
F_(dict),
thirdBodyEfficiencies_(species, dict)
{}
{
forAll(thirdBodyEfficiencies_, i)
{
beta_.append
(
Tuple2<label, scalar>
(
i,
thirdBodyEfficiencies_[i]
)
);
}
}
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
@ -77,15 +94,108 @@ inline Foam::scalar Foam::ChemicallyActivatedReactionRate
const scalarField& c
) const
{
scalar k0 = k0_(p, T, c);
scalar kInf = kInf_(p, T, c);
scalar Pr = k0*thirdBodyEfficiencies_.M(c)/kInf;
const scalar k0 = k0_(p, T, c);
const scalar kInf = kInf_(p, T, c);
const scalar Pr = k0*thirdBodyEfficiencies_.M(c)/kInf;
return k0*(1/(1 + Pr))*F_(T, Pr);
}
template<class ReactionRate, class ChemicallyActivationFunction>
inline Foam::scalar Foam::ChemicallyActivatedReactionRate
<
ReactionRate,
ChemicallyActivationFunction
>::ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
const scalar k0 = k0_(p, T, c);
const scalar kInf = kInf_(p, T, c);
const scalar Pr = k0*thirdBodyEfficiencies_.M(c)/kInf;
return (1/(1 + Pr))*F_(T, Pr)*k0_.ddT(p, T, c);
}
template<class ReactionRate, class ChemicallyActivationFunction>
inline void Foam::ChemicallyActivatedReactionRate
<
ReactionRate,
ChemicallyActivationFunction
>::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{
const scalar M = thirdBodyEfficiencies_.M(c);
if (M > small)
{
const scalar k0 = k0_(p, T, c);
const scalar kInf = kInf_(p, T, c);
const scalar Pr = k0*M/kInf;
const scalar F = F_(T, Pr);
forAll(beta_, i)
{
const scalar dPrdci = -beta_[i].second()*k0/kInf;
const scalar dFdci = F_.ddc(Pr, F, dPrdci, T);
dcidc[i] = (-dPrdci/(1 + Pr) + dFdci/F);
}
}
else
{
forAll(beta_, i)
{
dcidc[i] = 0;
}
}
}
template<class ReactionRate, class ChemicallyActivationFunction>
inline Foam::scalar Foam::ChemicallyActivatedReactionRate
<
ReactionRate,
ChemicallyActivationFunction
>::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
const scalar M = thirdBodyEfficiencies_.M(c);
if (M > small)
{
const scalar k0 = k0_(p, T, c);
const scalar kInf = kInf_(p, T, c);
const scalar Pr = k0*thirdBodyEfficiencies_.M(c)/kInf;
const scalar F = F_(T, Pr);
const scalar dPrdT =
Pr*(k0_.ddT(p, T, c)/k0 - kInf_.ddT(p, T, c)/kInf - 1/T);
const scalar dFdT = F_.ddT(Pr, F, dPrdT, T);
return (-dPrdT/(1 + Pr) + dFdT/F);
}
else
{
return 0;
}
}
template<class ReactionRate, class ChemicallyActivationFunction>
inline void Foam::ChemicallyActivatedReactionRate
<

35
src/thermophysicalModels/specie/reaction/reactionRate/FallOffReactionRate/FallOffReactionRate.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
@ -68,6 +68,7 @@ class FallOffReactionRate
ReactionRate kInf_;
FallOffFunction F_;
thirdBodyEfficiencies thirdBodyEfficiencies_;
List<Tuple2<label, scalar>> beta_;
public:
@ -106,6 +107,38 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const
{
return beta_;
}
//- Species concentration derivative of the pressure dependent term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

113
src/thermophysicalModels/specie/reaction/reactionRate/FallOffReactionRate/FallOffReactionRateI.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
@ -39,7 +39,12 @@ FallOffReactionRate
kInf_(kInf),
F_(F),
thirdBodyEfficiencies_(tbes)
{}
{
forAll(tbes, i)
{
beta_.append(Tuple2<label, scalar>(i, tbes[i]));
}
}
template<class ReactionRate, class FallOffFunction>
@ -54,7 +59,19 @@ FallOffReactionRate
kInf_(species, dict.subDict("kInf")),
F_(dict.subDict("F")),
thirdBodyEfficiencies_(species, dict.subDict("thirdBodyEfficiencies"))
{}
{
forAll(thirdBodyEfficiencies_, i)
{
beta_.append
(
Tuple2<label, scalar>
(
i,
thirdBodyEfficiencies_[i]
)
);
}
}
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
@ -68,15 +85,97 @@ Foam::FallOffReactionRate<ReactionRate, FallOffFunction>::operator()
const scalarField& c
) const
{
scalar k0 = k0_(p, T, c);
scalar kInf = kInf_(p, T, c);
scalar Pr = k0*thirdBodyEfficiencies_.M(c)/kInf;
const scalar k0 = k0_(p, T, c);
const scalar kInf = kInf_(p, T, c);
const scalar Pr = k0*thirdBodyEfficiencies_.M(c)/kInf;
return kInf*(Pr/(1 + Pr))*F_(T, Pr);
}
template<class ReactionRate, class FallOffFunction>
inline Foam::scalar
Foam::FallOffReactionRate<ReactionRate, FallOffFunction>::ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
const scalar k0 = k0_(p, T, c);
const scalar kInf = kInf_(p, T, c);
const scalar Pr = k0*thirdBodyEfficiencies_.M(c)/kInf;
return (Pr/(1 + Pr))*F_(T, Pr)*kInf_.ddT(p, T, c);
}
template<class ReactionRate, class FallOffFunction>
inline void Foam::FallOffReactionRate<ReactionRate, FallOffFunction>::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{
const scalar M = thirdBodyEfficiencies_.M(c);
if (M > small)
{
const scalar k0 = k0_(p, T, c);
const scalar kInf = kInf_(p, T, c);
const scalar Pr = k0*M/kInf;
const scalar F = F_(T, Pr);
forAll(beta_, i)
{
const scalar dPrdci = -beta_[i].second()*k0/kInf;
const scalar dFdci = F_.ddc(Pr, F, dPrdci, T);
dcidc[i] = (dPrdci/(Pr*(1 + Pr)) + dFdci/F);
}
}
else
{
forAll(beta_, i)
{
dcidc[i] = 0;
}
}
}
template<class ReactionRate, class FallOffFunction>
inline Foam::scalar
Foam::FallOffReactionRate<ReactionRate, FallOffFunction>::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
const scalar M = thirdBodyEfficiencies_.M(c);
if (M > small)
{
const scalar k0 = k0_(p, T, c);
const scalar kInf = kInf_(p, T, c);
const scalar Pr = k0*thirdBodyEfficiencies_.M(c)/kInf;
const scalar F = F_(T, Pr);
const scalar dPrdT =
Pr*(k0_.ddT(p, T, c)/k0 - kInf_.ddT(p, T, c)/kInf - 1/T);
const scalar dFdT = F_.ddT(Pr, F, dPrdT, T);
return (dPrdT/(Pr*(1 + Pr)) + dFdT/F);
}
else
{
return 0;
}
}
template<class ReactionRate, class FallOffFunction>
inline void Foam::FallOffReactionRate<ReactionRate, FallOffFunction>::write
(

31
src/thermophysicalModels/specie/reaction/reactionRate/JanevReactionRate/JanevReactionRate.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
@ -103,6 +103,35 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

71
src/thermophysicalModels/specie/reaction/reactionRate/JanevReactionRate/JanevReactionRateI.H
View File

@ -69,7 +69,7 @@ inline Foam::scalar Foam::JanevReactionRate::operator()
lta *= pow(T, beta_);
}
scalar expArg = 0.0;
scalar expArg = 0;
if (mag(Ta_) > vSmall)
{
@ -89,6 +89,75 @@ inline Foam::scalar Foam::JanevReactionRate::operator()
}
inline Foam::scalar Foam::JanevReactionRate::ddT
(
const scalar p,
const scalar T,
const scalarField&
) const
{
scalar lta = A_;
if (mag(beta_) > vSmall)
{
lta *= pow(T, beta_);
}
scalar expArg = 0;
if (mag(Ta_) > vSmall)
{
expArg -= Ta_/T;
}
scalar lnT = log(T);
for (int n=0; n<nb_; n++)
{
expArg += b_[n]*pow(lnT, n);
}
scalar deriv = b_[1];
for (int n=2; n<nb_; n++)
{
deriv += n*b_[n]*pow(lnT, n-1);
}
lta *= exp(expArg);
return lta*(beta_+Ta_/T+deriv)/T;
}
inline const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::JanevReactionRate::beta() const
{
return NullObjectRef<List<Tuple2<label, scalar>>>();
}
inline void Foam::JanevReactionRate::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{}
inline Foam::scalar Foam::JanevReactionRate::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0;
}
inline void Foam::JanevReactionRate::write(Ostream& os) const
{
os.writeKeyword("A") << A_ << nl;

31
src/thermophysicalModels/specie/reaction/reactionRate/LandauTellerReactionRate/LandauTellerReactionRate.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
@ -102,6 +102,35 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

77
src/thermophysicalModels/specie/reaction/reactionRate/LandauTellerReactionRate/LandauTellerReactionRateI.H
View File

@ -72,7 +72,7 @@ inline Foam::scalar Foam::LandauTellerReactionRate::operator()
lta *= pow(T, beta_);
}
scalar expArg = 0.0;
scalar expArg = 0;
if (mag(Ta_) > vSmall)
{
@ -98,6 +98,81 @@ inline Foam::scalar Foam::LandauTellerReactionRate::operator()
}
inline Foam::scalar Foam::LandauTellerReactionRate::ddT
(
const scalar p,
const scalar T,
const scalarField&
) const
{
scalar lta = A_;
if (mag(beta_) > vSmall)
{
lta *= pow(T, beta_);
}
scalar expArg = 0;
scalar deriv = 0;
if (mag(Ta_) > vSmall)
{
scalar TaT = Ta_/T;
expArg -= TaT;
deriv += TaT;
}
if (mag(B_) > vSmall)
{
scalar BT = B_/cbrt(T);
expArg += BT;
deriv -= BT/3;
}
if (mag(C_) > vSmall)
{
scalar CT = C_/pow(T, 2.0/3.0);
expArg += CT;
deriv -= 2*CT/3;
}
if (mag(expArg) > vSmall)
{
lta *= exp(expArg);
}
return lta*(beta_+deriv)/T;
}
inline const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::LandauTellerReactionRate::beta() const
{
return NullObjectRef<List<Tuple2<label, scalar>>>();
}
inline void Foam::LandauTellerReactionRate::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{}
inline Foam::scalar Foam::LandauTellerReactionRate::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0;
}
inline void Foam::LandauTellerReactionRate::write(Ostream& os) const
{
os.writeKeyword("A") << A_ << token::END_STATEMENT << nl;

31
src/thermophysicalModels/specie/reaction/reactionRate/LangmuirHinshelwood/LangmuirHinshelwoodReactionRate.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
@ -104,6 +104,35 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

73
src/thermophysicalModels/specie/reaction/reactionRate/LangmuirHinshelwood/LangmuirHinshelwoodReactionRateI.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
@ -89,6 +89,77 @@ inline Foam::scalar Foam::LangmuirHinshelwoodReactionRate::operator()
}
inline Foam::scalar Foam::LangmuirHinshelwoodReactionRate::ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
scalar den =
(
T
*sqr(1 + A_[1]*exp(-Ta_[1]/T)*c[co_] + A_[2]*exp(-Ta_[2]/T)*c[c3h6_])
*(1 + A_[3]*exp(-Ta_[3]/T)*sqr(c[co_])*sqr(c[c3h6_]))
*(1 + A_[4]*exp(-Ta_[4]/T)*pow(c[no_], 0.7))
);
scalar rate = A_[0]*exp(-Ta_[0]/T)/ den;
scalar derivDen =
(
sqr(1 + A_[1]*exp(-Ta_[1]/T)*c[co_] + A_[2]*exp(-Ta_[2]/T)*c[c3h6_])
*(1 + A_[3]*exp(-Ta_[3]/T)*sqr(c[co_])*sqr(c[c3h6_]))
*(1 + A_[4]*exp(-Ta_[4]/T)*pow(c[no_], 0.7))
+ 2*T*(1 + A_[1]*exp(-Ta_[1]/T)*c[co_] + A_[2]*exp(-Ta_[2]/T)*c[c3h6_])
*
(
A_[1]*exp(-Ta_[1]/T)*c[co_]*Ta_[1]/sqr(T)
+ A_[2]*exp(-Ta_[2]/T)*c[c3h6_]*Ta_[2]/sqr(T)
)
*(1 + A_[3]*exp(-Ta_[3]/T)*sqr(c[co_])*sqr(c[c3h6_]))
*(1 + A_[4]*exp(-Ta_[4]/T)*pow(c[no_], 0.7))
+ T
*sqr(1 + A_[1]*exp(-Ta_[1]/T)*c[co_] + A_[2]*exp(-Ta_[2]/T)*c[c3h6_])
*(A_[3]*exp(-Ta_[3]/T)*Ta_[3]*sqr(c[co_])*sqr(c[c3h6_])/sqr(T))
*(1 + A_[4]*exp(-Ta_[4]/T)*pow(c[no_], 0.7))
+ T
*sqr(1 + A_[1]*exp(-Ta_[1]/T)*c[co_] + A_[2]*exp(-Ta_[2]/T)*c[c3h6_])
*(1 + A_[3]*exp(-Ta_[3]/T)*sqr(c[co_])*sqr(c[c3h6_]))
*(A_[4]*exp(-Ta_[4]/T)*Ta_[4]*pow(c[no_], 0.7))/sqr(T)
);
return rate*(Ta_[0]/sqr(T) - derivDen/den);
}
inline const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::LangmuirHinshelwoodReactionRate::beta() const
{
return NullObjectRef<List<Tuple2<label, scalar>>>();
}
inline void Foam::LangmuirHinshelwoodReactionRate::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{}
inline Foam::scalar Foam::LangmuirHinshelwoodReactionRate::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0;
}
inline void Foam::LangmuirHinshelwoodReactionRate::write(Ostream& os) const
{
FixedList<Tuple2<scalar, scalar>, n_> coeffs;

18
src/thermophysicalModels/specie/reaction/reactionRate/fallOffFunctions/LindemannFallOffFunction/LindemannFallOffFunction.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 +80,22 @@ public:
const scalar Pr
) const;
inline scalar ddT
(
const scalar Pr,
const scalar F,
const scalar dPrdT,
const scalar T
) const;
inline scalar ddc
(
const scalar Pr,
const scalar F,
const scalar dPrdc,
const scalar T
) const;
//- Write to stream
inline void write(Ostream& os) const;

26
src/thermophysicalModels/specie/reaction/reactionRate/fallOffFunctions/LindemannFallOffFunction/LindemannFallOffFunctionI.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
@ -48,6 +48,30 @@ inline Foam::scalar Foam::LindemannFallOffFunction::operator()
}
inline Foam::scalar Foam::LindemannFallOffFunction::ddT
(
const scalar,
const scalar,
const scalar,
const scalar
) const
{
return 0;
}
inline Foam::scalar Foam::LindemannFallOffFunction::ddc
(
const scalar,
const scalar,
const scalar,
const scalar
) const
{
return 0;
}
inline void Foam::LindemannFallOffFunction::write(Ostream& os) const
{}

18
src/thermophysicalModels/specie/reaction/reactionRate/fallOffFunctions/SRIFallOffFunction/SRIFallOffFunction.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
@ -91,6 +91,22 @@ public:
const scalar Pr
) const;
inline scalar ddT
(
const scalar Pr,
const scalar F,
const scalar dPrdT,
const scalar T
) const;
inline scalar ddc
(
const scalar Pr,
const scalar F,
const scalar dPrdc,
const scalar T
) const;
//- Write to stream
inline void write(Ostream& os) const;

39
src/thermophysicalModels/specie/reaction/reactionRate/fallOffFunctions/SRIFallOffFunction/SRIFallOffFunctionI.H
View File

@ -60,11 +60,48 @@ inline Foam::scalar Foam::SRIFallOffFunction::operator()
const scalar Pr
) const
{
scalar X = 1.0/(1.0 + sqr(log10(max(Pr, small))));
scalar X = 1.0/(1 + sqr(log10(max(Pr, small))));
return d_*pow(a_*exp(-b_/T) + exp(-T/c_), X)*pow(T, e_);
}
inline Foam::scalar Foam::SRIFallOffFunction::ddT
(
const scalar Pr,
const scalar F,
const scalar dPrdT,
const scalar T
) const
{
scalar X = 1.0/(1 + sqr(log10(max(Pr, small))));
scalar dXdPr = -X*X*2*log10(Pr)/Pr/log(10.0);
return
F
*(
e_/T
+ X
*(a_*b_*exp(-b_/T)/sqr(T) - exp(-T/c_)/c_)
/(a_*exp(-b_/T) + exp(-T/c_))
+ dXdPr*dPrdT*log(a_*exp(-b_/T) + exp(-T/c_))
);
}
inline Foam::scalar Foam::SRIFallOffFunction::ddc
(
const scalar Pr,
const scalar F,
const scalar dPrdc,
const scalar T
) const
{
scalar X = 1.0/(1 + sqr(log10(max(Pr, small))));
scalar dXdPr = -X*X*2*log10(Pr)/Pr/log(10.0);
scalar dXdc = dXdPr*dPrdc;
return F*dXdc*log(a_*exp(-b_/T) + exp(-T/c_));
}
inline void Foam::SRIFallOffFunction::write(Ostream& os) const
{
os.writeKeyword("a") << a_ << token::END_STATEMENT << nl;

18
src/thermophysicalModels/specie/reaction/reactionRate/fallOffFunctions/TroeFallOffFunction/TroeFallOffFunction.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
@ -91,6 +91,22 @@ public:
const scalar Pr
) const;
inline scalar ddT
(
const scalar Pr,
const scalar F,
const scalar dPrdT,
const scalar T
) const;
inline scalar ddc
(
const scalar Pr,
const scalar F,
const scalar dPrdc,
const scalar T
) const;
//- Write to stream
inline void write(Ostream& os) const;

97
src/thermophysicalModels/specie/reaction/reactionRate/fallOffFunctions/TroeFallOffFunction/TroeFallOffFunctionI.H
View File

@ -71,7 +71,102 @@ inline Foam::scalar Foam::TroeFallOffFunction::operator()
scalar n = 0.75 - 1.27*logFcent;
scalar logPr = log10(max(Pr, small));
return pow(10.0, logFcent/(1.0 + sqr((logPr + c)/(n - d*(logPr + c)))));
return pow(10, logFcent/(1 + sqr((logPr + c)/(n - d*(logPr + c)))));
}
inline Foam::scalar Foam::TroeFallOffFunction::ddT
(
const scalar Pr,
const scalar F,
const scalar dPrdT,
const scalar T
) const
{
scalar logPr = log10(max(Pr, small));
scalar logTen = log(10.0);
scalar Fcent =
(
max
(
(1 - alpha_)*exp(-T/Tsss_) + alpha_*exp(-T/Ts_) + exp(-Tss_/T),
small
)
);
scalar logFcent = log10(Fcent);
scalar dFcentdT =
(
(alpha_ - 1)*exp(-T/Tsss_)/Tsss_
- alpha_*exp(-T/Ts_)/Ts_
+ Tss_*exp(-Tss_/T)/sqr(T)
);
scalar d = 0.14;
scalar dlogFcentdT = dFcentdT/Fcent/logTen;
scalar c = -0.4 - 0.67*logFcent;
scalar dcdT = -0.67*dlogFcentdT;
scalar n = 0.75 - 1.27*logFcent;
scalar dndT = -1.27*dlogFcentdT;
scalar dlogPrdT = dPrdT/Pr/logTen;
scalar dParentdT =
2.0*(logPr + c)/sqr(n - d*(logPr + c))
*(
(dlogPrdT + dcdT)
- (logPr + c)*(dndT - d*(dlogPrdT + dcdT))/(n - d*(logPr + c))
);
return
(
F*logTen
*(
dlogFcentdT/(1.0 + sqr((logPr + c)/(n - d*(logPr + c))))
- logFcent*dParentdT/sqr(1.0 + sqr((logPr + c)/(n - d*(logPr + c))))
)
);
}
inline Foam::scalar Foam::TroeFallOffFunction::ddc
(
const scalar Pr,
const scalar F,
const scalar dPrdc,
const scalar T
) const
{
scalar logPr = log10(max(Pr, small));
scalar logTen = log(10.0);
scalar logFcent = log10
(
max
(
(1 - alpha_)*exp(-T/Tsss_) + alpha_*exp(-T/Ts_) + exp(-Tss_/T),
small
)
);
scalar dlogPrdc = dPrdc/Pr/logTen;
scalar d = 0.14;
scalar c = -0.4 - 0.67*logFcent;
scalar n = 0.75 - 1.27*logFcent;
scalar dParentdc =
2.0*(logPr + c)/sqr(n - d*(logPr + c))
*(
(dlogPrdc)
- (logPr + c)*(-d*(dlogPrdc))/(n - d*(logPr + c))
);
return
(
F*logTen
*(
- logFcent*dParentdc/sqr(1.0 + sqr((logPr + c)/(n - d*(logPr + c))))
)
);
}

31
src/thermophysicalModels/specie/reaction/reactionRate/infiniteReactionRate/infiniteReactionRate.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
@ -87,6 +87,35 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

40
src/thermophysicalModels/specie/reaction/reactionRate/infiniteReactionRate/infiniteReactionRateI.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
@ -53,6 +53,44 @@ inline Foam::scalar Foam::infiniteReactionRate::operator()
return (1);
}
inline Foam::scalar Foam::infiniteReactionRate::ddT
(
const scalar p,
const scalar,
const scalarField&
) const
{
return (0);
}
inline const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::infiniteReactionRate::beta() const
{
return NullObjectRef<List<Tuple2<label, scalar>>>();
}
inline void Foam::infiniteReactionRate::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{}
inline Foam::scalar Foam::infiniteReactionRate::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0;
}
inline Foam::Ostream& Foam::operator<<
(

31
src/thermophysicalModels/specie/reaction/reactionRate/powerSeries/powerSeriesReactionRate.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
@ -103,6 +103,35 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const;
//- Species concentration derivative of the pressure dependent term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

60
src/thermophysicalModels/specie/reaction/reactionRate/powerSeries/powerSeriesReactionRateI.H
View File

@ -69,7 +69,7 @@ inline Foam::scalar Foam::powerSeriesReactionRate::operator()
lta *= pow(T, beta_);
}
scalar expArg = 0.0;
scalar expArg = 0;
forAll(coeffs_, n)
{
@ -82,6 +82,64 @@ inline Foam::scalar Foam::powerSeriesReactionRate::operator()
}
inline Foam::scalar Foam::powerSeriesReactionRate::ddT
(
const scalar p,
const scalar T,
const scalarField&
) const
{
scalar lta = A_;
if (mag(beta_) > vSmall)
{
lta *= pow(T, beta_);
}
scalar expArg = 0;
scalar deriv = 0;
forAll(coeffs_, n)
{
scalar cT = coeffs_[n]/pow(T, n + 1);
expArg += cT;
deriv -= (n + 1)*cT;
}
lta *= exp(expArg);
return lta*(beta_+deriv)/T;
}
inline const Foam::List<Foam::Tuple2<Foam::label, Foam::scalar>>&
Foam::powerSeriesReactionRate::beta() const
{
return NullObjectRef<List<Tuple2<label, scalar>>>();
}
inline void Foam::powerSeriesReactionRate::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{}
inline Foam::scalar Foam::powerSeriesReactionRate::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return 0;
}
inline void Foam::powerSeriesReactionRate::write(Ostream& os) const
{
os.writeKeyword("A") << A_ << token::END_STATEMENT << nl;

33
src/thermophysicalModels/specie/reaction/reactionRate/thirdBodyArrheniusReactionRate/thirdBodyArrheniusReactionRate.H
View File

@ -61,6 +61,7 @@ class thirdBodyArrheniusReactionRate
// Private data
thirdBodyEfficiencies thirdBodyEfficiencies_;
List<Tuple2<label, scalar>> beta_;
public:
@ -99,6 +100,38 @@ public:
const scalarField& c
) const;
inline scalar ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Third-body efficiencies (beta = 1-alpha)
// non-empty only for third-body reactions
// with enhanced molecularity (alpha != 1)
inline const List<Tuple2<label, scalar>>& beta() const
{
return beta_;
}
//- Species concentration derivative of the pressure dependent term
inline void dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const;
//- Temperature derivative of the pressure dependent term
inline scalar dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const;
//- Write to stream
inline void write(Ostream& os) const;

63
src/thermophysicalModels/specie/reaction/reactionRate/thirdBodyArrheniusReactionRate/thirdBodyArrheniusReactionRateI.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
@ -35,7 +35,12 @@ inline Foam::thirdBodyArrheniusReactionRate::thirdBodyArrheniusReactionRate
:
ArrheniusReactionRate(A, beta, Ta),
thirdBodyEfficiencies_(tbes)
{}
{
forAll(tbes, i)
{
beta_.append(Tuple2<label, scalar>(i, tbes[i]));
}
}
inline Foam::thirdBodyArrheniusReactionRate::thirdBodyArrheniusReactionRate
@ -50,7 +55,19 @@ inline Foam::thirdBodyArrheniusReactionRate::thirdBodyArrheniusReactionRate
dict
),
thirdBodyEfficiencies_(species, dict)
{}
{
forAll(thirdBodyEfficiencies_, i)
{
beta_.append
(
Tuple2<label, scalar>
(
i,
thirdBodyEfficiencies_[i]
)
);
}
}
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
@ -68,6 +85,46 @@ inline Foam::scalar Foam::thirdBodyArrheniusReactionRate::operator()
}
inline Foam::scalar Foam::thirdBodyArrheniusReactionRate::ddT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return
thirdBodyEfficiencies_.M(c)
*ArrheniusReactionRate::ddT(p, T, c);
}
inline void Foam::thirdBodyArrheniusReactionRate::dcidc
(
const scalar p,
const scalar T,
const scalarField& c,
scalarField& dcidc
) const
{
scalar M = thirdBodyEfficiencies_.M(c);
forAll(beta_, i)
{
dcidc[i] = beta_[i].second()/max(M, small);
}
}
inline Foam::scalar Foam::thirdBodyArrheniusReactionRate::dcidT
(
const scalar p,
const scalar T,
const scalarField& c
) const
{
return -1.0/T;
}
inline void Foam::thirdBodyArrheniusReactionRate::write(Ostream& os) const
{
ArrheniusReactionRate::write(os);

4
src/thermophysicalModels/specie/reaction/reactionRate/thirdBodyEfficiencies/thirdBodyEfficienciesI.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
@ -83,7 +83,7 @@ inline Foam::thirdBodyEfficiencies::thirdBodyEfficiencies
inline Foam::scalar Foam::thirdBodyEfficiencies::M(const scalarList& c) const
{
scalar M = 0.0;
scalar M = 0;
forAll(*this, i)
{
M += operator[](i)*c[i];

12
src/thermophysicalModels/specie/thermo/eConst/eConstThermo.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
@ -155,6 +155,16 @@ public:
inline scalar S(const scalar p, const scalar T) const;
// Derivative term used for Jacobian
//- Derivative of Gibbs free energy w.r.t. temperature
inline scalar dGdT(const scalar p, const scalar T) const;
//- Temperature derivative of heat capacity at constant pressure
inline scalar dCpdT(const scalar p, const scalar T) const;
// I-O
//- Write to Ostream

22
src/thermophysicalModels/specie/thermo/eConst/eConstThermoI.H
View File

@ -139,6 +139,28 @@ inline Foam::scalar Foam::eConstThermo<EquationOfState>::S
}
template<class EquationOfState>
inline Foam::scalar Foam::eConstThermo<EquationOfState>::dGdT
(
const scalar p,
const scalar T
) const
{
return 0;
}
template<class EquationOfState>
inline Foam::scalar Foam::eConstThermo<EquationOfState>::dCpdT
(
const scalar p,
const scalar T
) const
{
return 0;
}
// * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * //
template<class EquationOfState>

11
src/thermophysicalModels/specie/thermo/hConst/hConstThermo.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
@ -148,6 +148,15 @@ public:
inline scalar S(const scalar p, const scalar T) const;
// Derivative term used for Jacobian
//- Derivative of Gibbs free energy w.r.t. temperature
inline scalar dGdT(const scalar p, const scalar T) const;
//- Temperature derivative of heat capacity at constant pressure
inline scalar dCpdT(const scalar p, const scalar T) const;
// I-O
//- Write to Ostream

20
src/thermophysicalModels/specie/thermo/hConst/hConstThermoI.H
View File

@ -136,6 +136,26 @@ inline Foam::scalar Foam::hConstThermo<EquationOfState>::S
}
template<class EquationOfState>
inline Foam::scalar Foam::hConstThermo<EquationOfState>::dGdT
(
const scalar p, const scalar T
) const
{
return 0;
}
template<class EquationOfState>
inline Foam::scalar Foam::hConstThermo<EquationOfState>::dCpdT
(
const scalar p, const scalar T
) const
{
return 0;
}
// * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * //
template<class EquationOfState>

11
src/thermophysicalModels/specie/thermo/hPolynomial/hPolynomialThermo.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
@ -198,6 +198,15 @@ public:
inline scalar S(const scalar p, const scalar T) const;
// Derivative term used for Jacobian
//- Derivative of Gibbs free energy w.r.t. temperature
inline scalar dGdT(const scalar p, const scalar T) const;
//- Temperature derivative of heat capacity at constant pressure
inline scalar dCpdT(const scalar p, const scalar T) const;
// I-O
//- Write to Ostream

30
src/thermophysicalModels/specie/thermo/hPolynomial/hPolynomialThermoI.H
View File

@ -126,6 +126,36 @@ inline Foam::scalar Foam::hPolynomialThermo<EquationOfState, PolySize>::S
}
template<class EquationOfState, int PolySize>
inline Foam::scalar Foam::hPolynomialThermo<EquationOfState, PolySize>::dGdT
(
const scalar p,
const scalar T
) const
{
return
(
hCoeffs_.derivative(T)
- T*sCoeffs_.derivative(T)
- sCoeffs_.value(T)
);
}
template<class EquationOfState, int PolySize>
inline Foam::scalar Foam::hPolynomialThermo<EquationOfState, PolySize>::dCpdT
(
const scalar p,
const scalar T
) const
{
return
(
CpCoeffs_.derivative(T)
);
}
// * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * //
template<class EquationOfState, int PolySize>

11
src/thermophysicalModels/specie/thermo/hPower/hPowerThermo.H
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2012-2017 OpenFOAM Foundation
\\ / A nd | Copyright (C) 2012-2018 OpenFOAM Foundation
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@ -169,6 +169,15 @@ public:
inline scalar S(const scalar p, const scalar T) const;
// Derivative term used for Jacobian
//- Derivative of Gibbs free energy w.r.t. temperature
inline scalar dGdT(const scalar p, const scalar T) const;
//- Temperature derivative of heat capacity at constant pressure
inline scalar dCpdT(const scalar p, const scalar T) const;
// Member operators
inline void operator+=(const hPowerThermo&);

24
src/thermophysicalModels/specie/thermo/hPower/hPowerThermoI.H
View File

@ -164,6 +164,30 @@ inline Foam::scalar Foam::hPowerThermo<EquationOfState>::S
}
template<class EquationOfState>
inline Foam::scalar Foam::hPowerThermo<EquationOfState>::dGdT
(
const scalar p, const scalar T
) const
{
// To be implemented
NotImplemented;
return 0;
}
template<class EquationOfState>
inline Foam::scalar Foam::hPowerThermo<EquationOfState>::dCpdT
(
const scalar p, const scalar T
) const
{
// To be implemented
NotImplemented;
return 0;
}
// * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * //
template<class EquationOfState>

11
src/thermophysicalModels/specie/thermo/hRefConst/hRefConstThermo.H
View File

@ -2,7 +2,7 @@
========= |
\\ / F ield | OpenFOAM: The Open Source CFD Toolbox
\\ / O peration |
\\ / A nd | Copyright (C) 2015-2017 OpenFOAM Foundation
\\ / A nd | Copyright (C) 2015-2018 OpenFOAM Foundation
\\/ M anipulation |
-------------------------------------------------------------------------------
License
@ -152,6 +152,15 @@ public:
inline scalar S(const scalar p, const scalar T) const;
// Derivative term used for Jacobian
//- Derivative of Gibbs free energy w.r.t. temperature
inline scalar dGdT(const scalar p, const scalar T) const;
//- Temperature derivative of heat capacity at constant pressure
inline scalar dCpdT(const scalar p, const scalar T) const;
// I-O
//- Write to Ostream

20
src/thermophysicalModels/specie/thermo/hRefConst/hRefConstThermoI.H
View File

@ -142,6 +142,26 @@ inline Foam::scalar Foam::hRefConstThermo<EquationOfState>::S
}
template<class EquationOfState>
inline Foam::scalar Foam::hRefConstThermo<EquationOfState>::dGdT
(
const scalar p, const scalar T
) const
{
return 0;
}
template<class EquationOfState>
inline Foam::scalar Foam::hRefConstThermo<EquationOfState>::dCpdT
(
const scalar p, const scalar T
) const
{
return 0;
}
// * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * //
template<class EquationOfState>

11
src/thermophysicalModels/specie/thermo/janaf/janafThermo.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
@ -187,6 +187,15 @@ public:
inline scalar S(const scalar p, const scalar T) const;
// Derivative term used for Jacobian
//- Derivative of Gibbs free energy w.r.t. temperature
inline scalar dGdT(const scalar p, const scalar T) const;
//- Temperature derivative of heat capacity at constant pressure
inline scalar dCpdT(const scalar p, const scalar T) const;
// I-O
//- Write to Ostream

25
src/thermophysicalModels/specie/thermo/janaf/janafThermoI.H
View File

@ -237,6 +237,31 @@ inline Foam::scalar Foam::janafThermo<EquationOfState>::S
}
template<class EquationOfState>
inline Foam::scalar Foam::janafThermo<EquationOfState>::dGdT
(
const scalar p,
const scalar T
) const
{
const coeffArray& a = coeffs(T);
return -((a[0] + a[5]/T)/T + a[1]/2 + T*(a[2]/3 + T*(a[3]/4 + T*a[4]/5)));
}
template<class EquationOfState>
inline Foam::scalar Foam::janafThermo<EquationOfState>::dCpdT
(
const scalar p,
const scalar T
) const
{
const coeffArray& a = coeffs(T);
return
(((4*a[4]*T + 3*a[3])*T + 2*a[2])*T + a[1]);
}
// * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * //
template<class EquationOfState>

13
src/thermophysicalModels/specie/thermo/thermo/thermo.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
@ -22,7 +22,7 @@ License
along with OpenFOAM. If not, see <http://www.gnu.org/licenses/>.
Class
Foam::thermo
Foam::species::thermo
Description
Basic thermodynamics type based on the use of fitting functions for
@ -318,6 +318,15 @@ public:
) const;
// Derivative term used for Jacobian
//- Derivative of B (acooding to Niemeyer et al.) w.r.t. temperature
inline scalar dKcdTbyKc(const scalar p, const scalar T) const;
//- Derivative of cp w.r.t. temperature
inline scalar dcpdT(const scalar p, const scalar T) const;
// I-O
//- Write to Ostream

29
src/thermophysicalModels/specie/thermo/thermo/thermoI.H
View File

@ -444,6 +444,35 @@ inline Foam::scalar Foam::species::thermo<Thermo, Type>::TEa
}
template<class Thermo, template<class> class Type>
inline Foam::scalar
Foam::species::thermo<Thermo, Type>::dKcdTbyKc
(
const scalar p,
const scalar T
) const
{
const scalar nm = this->Y()/this->W();
if (equal(nm, small))
{
return -this->dGdT(Pstd, T)*this->Y()/RR;
}
else
{
return -(nm/T + this->dGdT(Pstd, T)*this->Y()/RR);
}
}
template<class Thermo, template<class> class Type>
inline Foam::scalar
Foam::species::thermo<Thermo, Type>::dcpdT(const scalar p, const scalar T) const
{
return this->dCpdT(p, T)*this->W();;
}
// * * * * * * * * * * * * * * * Member Operators * * * * * * * * * * * * * //
template<class Thermo, template<class> class Type>