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TDACChemistryModel: Completed separation from standardChemistryModel

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Another step towards merging TDACChemistryModel with standardChemistryModel to
create a single general chemistryModel.
This commit is contained in:
Henry Weller
2021-09-10 23:31:07 +01:00
parent 8805c03c4d
commit 8a104e2d53
3 changed files with 591 additions and 127 deletions
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491
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/TDACChemistryModel.C
View File

@ -36,10 +36,21 @@ Foam::TDACChemistryModel<ThermoType>::TDACChemistryModel
const fluidReactionThermo& thermo
)
:
standardChemistryModel<ThermoType>(thermo),
basicChemistryModel(thermo),
ODESystem(),
log_(this->lookupOrDefault("log", false)),
cTos_(this->nSpecie_, -1),
sToc_(this->nSpecie_),
Y_(this->thermo().composition().Y()),
mixture_(refCast<const multiComponentMixture<ThermoType>>(this->thermo())),
specieThermos_(mixture_.specieThermos()),
reactions_(mixture_.species(), specieThermos_, this->mesh(), *this),
nSpecie_(Y_.size()),
nReaction_(reactions_.size()),
Treact_(basicChemistryModel::template lookupOrDefault<scalar>("Treact", 0)),
RR_(nSpecie_),
c_(nSpecie_),
dcdt_(nSpecie_),
cTos_(nSpecie_, -1),
sToc_(nSpecie_),
mechRedPtr_
(
chemistryReductionMethod<ThermoType>::New
@ -60,17 +71,42 @@ Foam::TDACChemistryModel<ThermoType>::TDACChemistryModel
),
tabulation_(*tabulationPtr_)
{
// Create the fields for the chemistry sources
forAll(RR_, fieldi)
{
RR_.set
(
fieldi,
new volScalarField::Internal
(
IOobject
(
"RR." + Y_[fieldi].name(),
this->mesh().time().timeName(),
this->mesh(),
IOobject::NO_READ,
IOobject::NO_WRITE
),
thermo.T().mesh(),
dimensionedScalar(dimMass/dimVolume/dimTime, 0)
)
);
}
Info<< "TDACChemistryModel: Number of species = " << nSpecie_
<< " and reactions = " << nReaction_ << endl;
// When the mechanism reduction method is used, the 'active' flag for every
// species should be initialised (by default 'active' is true)
if (mechRed_.active())
if (mechRedActive_)
{
const basicSpecieMixture& composition = this->thermo().composition();
forAll(this->Y(), i)
forAll(Y_, i)
{
typeIOobject<volScalarField> header
(
this->Y()[i].name(),
Y_[i].name(),
this->mesh().time().timeName(),
this->mesh(),
IOobject::NO_READ
@ -111,39 +147,37 @@ void Foam::TDACChemistryModel<ThermoType>::omega
scalarField& dcdt
) const
{
const bool reduced = mechRed_.active();
scalar omegaf, omegar;
dcdt = Zero;
forAll(this->reactions_, i)
if (mechRedActive_)
{
if (!mechRed_.reactionDisabled(i))
forAll(sToc_, si)
{
const Reaction<ThermoType>& R = this->reactions_[i];
const scalar omegaI = R.omega(p, T, c, li, omegaf, omegar);
dcdt_[sToc_[si]] = 0;
}
forAll(R.lhs(), s)
forAll(reactions_, i)
{
if (!mechRed_.reactionDisabled(i))
{
const label si =
reduced
? cTos_[R.lhs()[s].index]
: R.lhs()[s].index;
const scalar sl = R.lhs()[s].stoichCoeff;
dcdt[si] -= sl*omegaI;
}
const Reaction<ThermoType>& R = reactions_[i];
forAll(R.rhs(), s)
{
const label si =
reduced
? cTos_[R.rhs()[s].index]
: R.rhs()[s].index;
const scalar sr = R.rhs()[s].stoichCoeff;
dcdt[si] += sr*omegaI;
R.omega(p, T, c, li, dcdt_);
}
}
forAll(sToc_, si)
{
dcdt[si] = dcdt_[sToc_[si]];
}
}
else
{
dcdt = Zero;
forAll(reactions_, i)
{
const Reaction<ThermoType>& R = reactions_[i];
R.omega(p, T, c, li, dcdt);
}
}
}
@ -157,50 +191,47 @@ void Foam::TDACChemistryModel<ThermoType>::derivatives
scalarField& dcdt
) const
{
const bool reduced = mechRed_.active();
const scalar T = c[nSpecie_];
const scalar p = c[nSpecie_ + 1];
if (reduced)
if (mechRedActive_)
{
for (label i=0; i<mechRed_.nActiveSpecies(); i++)
forAll(sToc_, i)
{
this->c_[sToc_[i]] = max(c[i], 0);
c_[sToc_[i]] = max(c[i], 0);
}
}
else
{
for (label i=0; i<this->nSpecie(); i++)
forAll(c_, i)
{
this->c_[i] = max(c[i], 0);
c_[i] = max(c[i], 0);
}
}
const scalar T = c[this->nSpecie_];
const scalar p = c[this->nSpecie_ + 1];
dcdt = Zero;
// Evaluate contributions from reactions
omega(p, T, this->c_, li, dcdt);
omega(p, T, c_, li, dcdt);
// Evaluate the effect on the thermodynamic system ...
// c*Cp
scalar ccp = 0;
for (label i=0; i<this->c_.size(); i++)
for (label i=0; i<c_.size(); i++)
{
ccp += this->c_[i]*this->specieThermos_[i].cp(p, T);
ccp += c_[i]*specieThermos_[i].cp(p, T);
}
// dT/dt
scalar& dTdt = dcdt[this->nSpecie_];
for (label i=0; i<this->nSpecie_; i++)
scalar& dTdt = dcdt[nSpecie_];
dTdt = 0;
for (label i=0; i<nSpecie_; i++)
{
const label si = reduced ? sToc_[i] : i;
dTdt -= dcdt[i]*this->specieThermos_[si].ha(p, T);
dTdt -= dcdt[i]*specieThermos_[sToc(i)].ha(p, T);
}
dTdt /= ccp;
// dp/dt = 0 (pressure is assumed constant)
dcdt[nSpecie_ + 1] = 0;
}
@ -214,68 +245,66 @@ void Foam::TDACChemistryModel<ThermoType>::jacobian
scalarSquareMatrix& J
) const
{
const bool reduced = mechRed_.active();
// If the mechanism reduction is active, the computed Jacobian
// is compact (size of the reduced set of species)
// but according to the information of the complete set
// (i.e. for the third-body efficiencies)
if (reduced)
if (mechRedActive_)
{
for (label i=0; i<mechRed_.nActiveSpecies(); i++)
forAll(sToc_, i)
{
this->c_[sToc_[i]] = max(c[i], 0);
c_[sToc_[i]] = max(c[i], 0);
}
}
else
{
forAll(this->c_, i)
forAll(c_, i)
{
this->c_[i] = max(c[i], 0);
c_[i] = max(c[i], 0);
}
}
const scalar T = c[this->nSpecie_];
const scalar p = c[this->nSpecie_ + 1];
const scalar T = c[nSpecie_];
const scalar p = c[nSpecie_ + 1];
dcdt = Zero;
J = Zero;
// Evaluate contributions from reactions
forAll(this->reactions_, ri)
forAll(reactions_, ri)
{
if (!mechRed_.reactionDisabled(ri))
{
const Reaction<ThermoType>& R = this->reactions_[ri];
const Reaction<ThermoType>& R = reactions_[ri];
scalar omegaI, kfwd, kbwd;
R.dwdc
(
p,
T,
this->c_,
c_,
li,
J,
dcdt,
omegaI,
kfwd,
kbwd,
reduced,
mechRedActive_,
cTos_
);
R.dwdT
(
p,
T,
this->c_,
c_,
li,
omegaI,
kfwd,
kbwd,
J,
reduced,
mechRedActive_,
cTos_,
this->nSpecie_
nSpecie_
);
}
}
@ -284,56 +313,283 @@ void Foam::TDACChemistryModel<ThermoType>::jacobian
// c*Cp
scalar ccp = 0, dccpdT = 0;
forAll(this->c_, i)
forAll(c_, i)
{
ccp += this->c_[i]*this->specieThermos_[i].cp(p, T);
dccpdT += this->c_[i]*this->specieThermos_[i].dcpdT(p, T);
ccp += c_[i]*specieThermos_[i].cp(p, T);
dccpdT += c_[i]*specieThermos_[i].dcpdT(p, T);
}
// dT/dt
scalar& dTdt = dcdt[this->nSpecie_];
for (label i=0; i<this->nSpecie_; i++)
scalar& dTdt = dcdt[nSpecie_];
for (label i=0; i<nSpecie_; i++)
{
const label si = reduced ? sToc_[i] : i;
dTdt -= dcdt[i]*this->specieThermos_[si].ha(p, T);
dTdt -= dcdt[i]*specieThermos_[sToc(i)].ha(p, T);
}
dTdt /= ccp;
// dp/dt = 0 (pressure is assumed constant)
// d(dTdt)/dc
for (label i = 0; i < this->nSpecie_; i++)
for (label i = 0; i < nSpecie_; i++)
{
scalar& d2Tdtdci = J(this->nSpecie_, i);
for (label j = 0; j < this->nSpecie_; j++)
scalar& d2Tdtdci = J(nSpecie_, i);
for (label j = 0; j < nSpecie_; j++)
{
const scalar d2cjdtdci = J(j, i);
const label sj = reduced ? sToc_[j] : j;
d2Tdtdci -= d2cjdtdci*this->specieThermos_[sj].ha(p, T);
d2Tdtdci -= d2cjdtdci*specieThermos_[sToc(j)].ha(p, T);
}
const label si = reduced ? sToc_[i] : i;
d2Tdtdci -= this->specieThermos_[si].cp(p, T)*dTdt;
d2Tdtdci -= specieThermos_[sToc(i)].cp(p, T)*dTdt;
d2Tdtdci /= ccp;
}
// d(dTdt)/dT
scalar& d2TdtdT = J(this->nSpecie_, this->nSpecie_);
for (label i = 0; i < this->nSpecie_; i++)
scalar& d2TdtdT = J(nSpecie_, nSpecie_);
for (label i = 0; i < nSpecie_; i++)
{
const scalar d2cidtdT = J(i, this->nSpecie_);
const label si = reduced ? sToc_[i] : i;
const scalar d2cidtdT = J(i, nSpecie_);
const label si = sToc(i);
d2TdtdT -=
dcdt[i]*this->specieThermos_[si].cp(p, T)
+ d2cidtdT*this->specieThermos_[si].ha(p, T);
dcdt[i]*specieThermos_[si].cp(p, T)
+ d2cidtdT*specieThermos_[si].ha(p, T);
}
d2TdtdT -= dTdt*dccpdT;
d2TdtdT /= ccp;
// d(dpdt)/dc = 0 (pressure is assumed constant)
// d(dpdt)/dT = 0 (pressure is assumed constant)
}
template<class ThermoType>
Foam::tmp<Foam::volScalarField>
Foam::TDACChemistryModel<ThermoType>::tc() const
{
tmp<volScalarField> ttc
(
volScalarField::New
(
"tc",
this->mesh(),
dimensionedScalar(dimTime, small),
extrapolatedCalculatedFvPatchScalarField::typeName
)
);
scalarField& tc = ttc.ref();
tmp<volScalarField> trho(this->thermo().rho());
const scalarField& rho = trho();
const scalarField& T = this->thermo().T();
const scalarField& p = this->thermo().p();
if (this->chemistry_)
{
reactionEvaluationScope scope(*this);
forAll(rho, celli)
{
const scalar rhoi = rho[celli];
const scalar Ti = T[celli];
const scalar pi = p[celli];
for (label i=0; i<nSpecie_; i++)
{
c_[i] = rhoi*Y_[i][celli]/specieThermos_[i].W();
}
// A reaction's rate scale is calculated as it's molar
// production rate divided by the total number of moles in the
// system.
//
// The system rate scale is the average of the reactions' rate
// scales weighted by the reactions' molar production rates. This
// weighting ensures that dominant reactions provide the largest
// contribution to the system rate scale.
//
// The system time scale is then the reciprocal of the system rate
// scale.
//
// Contributions from forward and reverse reaction rates are
// handled independently and identically so that reversible
// reactions produce the same result as the equivalent pair of
// irreversible reactions.
scalar sumW = 0, sumWRateByCTot = 0;
forAll(reactions_, i)
{
const Reaction<ThermoType>& R = reactions_[i];
scalar omegaf, omegar;
R.omega(pi, Ti, c_, celli, omegaf, omegar);
scalar wf = 0;
forAll(R.rhs(), s)
{
wf += R.rhs()[s].stoichCoeff*omegaf;
}
sumW += wf;
sumWRateByCTot += sqr(wf);
scalar wr = 0;
forAll(R.lhs(), s)
{
wr += R.lhs()[s].stoichCoeff*omegar;
}
sumW += wr;
sumWRateByCTot += sqr(wr);
}
tc[celli] =
sumWRateByCTot == 0 ? vGreat : sumW/sumWRateByCTot*sum(c_);
}
}
ttc.ref().correctBoundaryConditions();
return ttc;
}
template<class ThermoType>
Foam::tmp<Foam::volScalarField>
Foam::TDACChemistryModel<ThermoType>::Qdot() const
{
tmp<volScalarField> tQdot
(
volScalarField::New
(
"Qdot",
this->mesh_,
dimensionedScalar(dimEnergy/dimVolume/dimTime, 0)
)
);
if (this->chemistry_)
{
reactionEvaluationScope scope(*this);
scalarField& Qdot = tQdot.ref();
forAll(Y_, i)
{
forAll(Qdot, celli)
{
const scalar hi = specieThermos_[i].Hf();
Qdot[celli] -= hi*RR_[i][celli];
}
}
}
return tQdot;
}
template<class ThermoType>
Foam::tmp<Foam::DimensionedField<Foam::scalar, Foam::volMesh>>
Foam::TDACChemistryModel<ThermoType>::calculateRR
(
const label ri,
const label si
) const
{
tmp<volScalarField::Internal> tRR
(
volScalarField::Internal::New
(
"RR",
this->mesh(),
dimensionedScalar(dimMass/dimVolume/dimTime, 0)
)
);
volScalarField::Internal& RR = tRR.ref();
tmp<volScalarField> trho(this->thermo().rho());
const scalarField& rho = trho();
const scalarField& T = this->thermo().T();
const scalarField& p = this->thermo().p();
reactionEvaluationScope scope(*this);
scalar omegaf, omegar;
forAll(rho, celli)
{
const scalar rhoi = rho[celli];
const scalar Ti = T[celli];
const scalar pi = p[celli];
for (label i=0; i<nSpecie_; i++)
{
const scalar Yi = Y_[i][celli];
c_[i] = rhoi*Yi/specieThermos_[i].W();
}
const Reaction<ThermoType>& R = reactions_[ri];
const scalar omegaI = R.omega(pi, Ti, c_, celli, omegaf, omegar);
forAll(R.lhs(), s)
{
if (si == R.lhs()[s].index)
{
RR[celli] -= R.lhs()[s].stoichCoeff*omegaI;
}
}
forAll(R.rhs(), s)
{
if (si == R.rhs()[s].index)
{
RR[celli] += R.rhs()[s].stoichCoeff*omegaI;
}
}
RR[celli] *= specieThermos_[si].W();
}
return tRR;
}
template<class ThermoType>
void Foam::TDACChemistryModel<ThermoType>::calculate()
{
if (!this->chemistry_)
{
return;
}
tmp<volScalarField> trho(this->thermo().rho());
const scalarField& rho = trho();
const scalarField& T = this->thermo().T();
const scalarField& p = this->thermo().p();
reactionEvaluationScope scope(*this);
forAll(rho, celli)
{
const scalar rhoi = rho[celli];
const scalar Ti = T[celli];
const scalar pi = p[celli];
for (label i=0; i<nSpecie_; i++)
{
const scalar Yi = Y_[i][celli];
c_[i] = rhoi*Yi/specieThermos_[i].W();
}
omega(pi, Ti, c_, celli, dcdt_);
for (label i=0; i<nSpecie_; i++)
{
RR_[i][celli] = dcdt_[i]*specieThermos_[i].W();
}
}
}
template<class ThermoType>
template<class DeltaTType>
Foam::scalar Foam::TDACChemistryModel<ThermoType>::solve
@ -341,7 +597,6 @@ Foam::scalar Foam::TDACChemistryModel<ThermoType>::solve
const DeltaTType& deltaT
)
{
const bool reduced = mechRed_.active();
tabulation_.reset();
const basicSpecieMixture& composition = this->thermo().composition();
@ -366,11 +621,11 @@ Foam::scalar Foam::TDACChemistryModel<ThermoType>::solve
const scalarField& T = this->thermo().T().oldTime();
const scalarField& p = this->thermo().p().oldTime();
scalarField c0(this->nSpecie_);
scalarField c0(nSpecie_);
// Composition vector (Yi, T, p, deltaT)
scalarField phiq(this->nEqns() + 1);
scalarField Rphiq(this->nEqns() + 1);
scalarField phiq(nEqns() + 1);
scalarField Rphiq(nEqns() + 1);
forAll(rho, celli)
{
@ -378,16 +633,16 @@ Foam::scalar Foam::TDACChemistryModel<ThermoType>::solve
scalar pi = p[celli];
scalar Ti = T[celli];
for (label i=0; i<this->nSpecie_; i++)
for (label i=0; i<nSpecie_; i++)
{
this->c_[i] =
rhoi*this->Y_[i].oldTime()[celli]/this->specieThermos_[i].W();
c0[i] = this->c_[i];
phiq[i] = this->Y()[i].oldTime()[celli];
c_[i] =
rhoi*Y_[i].oldTime()[celli]/specieThermos_[i].W();
c0[i] = c_[i];
phiq[i] = Y_[i].oldTime()[celli];
}
phiq[this->nSpecie()] = Ti;
phiq[this->nSpecie() + 1] = pi;
phiq[this->nSpecie() + 2] = deltaT[celli];
phiq[nSpecie()] = Ti;
phiq[nSpecie() + 1] = pi;
phiq[nSpecie() + 2] = deltaT[celli];
// Initialise time progress
scalar timeLeft = deltaT[celli];
@ -401,9 +656,9 @@ Foam::scalar Foam::TDACChemistryModel<ThermoType>::solve
if (tabulation_.retrieve(phiq, Rphiq))
{
// Retrieved solution stored in Rphiq
for (label i=0; i<this->nSpecie(); i++)
for (label i=0; i<nSpecie(); i++)
{
this->c_[i] = rhoi*Rphiq[i]/this->specieThermos_[i].W();
c_[i] = rhoi*Rphiq[i]/specieThermos_[i].W();
}
}
// This position is reached when tabulation is not used OR
@ -412,14 +667,14 @@ Foam::scalar Foam::TDACChemistryModel<ThermoType>::solve
// (it will either expand the current data or add a new stored point).
else
{
if (reduced)
if (mechRedActive_)
{
// Reduce mechanism change the number of species (only active)
mechRed_.reduceMechanism
(
pi,
Ti,
this->c_,
c_,
sc_,
cTos_,
sToc_,
@ -437,28 +692,28 @@ Foam::scalar Foam::TDACChemistryModel<ThermoType>::solve
while (timeLeft > small)
{
scalar dt = timeLeft;
if (reduced)
if (mechRedActive_)
{
// Solve the reduced set of ODE
this->solve
solve
(
pi,
Ti,
sc_,
celli,
dt,
this->deltaTChem_[celli]
deltaTChem_[celli]
);
for (label i=0; i<mechRed_.nActiveSpecies(); i++)
{
this->c_[sToc_[i]] = sc_[i];
c_[sToc_[i]] = sc_[i];
}
}
else
{
this->solve
(pi, Ti, this->c_, celli, dt, this->deltaTChem_[celli]);
solve
(pi, Ti, c_, celli, dt, deltaTChem_[celli]);
}
timeLeft -= dt;
}
@ -472,9 +727,9 @@ Foam::scalar Foam::TDACChemistryModel<ThermoType>::solve
// the stored points (either expand or add)
if (tabulation_.tabulates())
{
forAll(this->c_, i)
forAll(c_, i)
{
Rphiq[i] = this->c_[i]/rhoi*this->specieThermos_[i].W();
Rphiq[i] = c_[i]/rhoi*specieThermos_[i].W();
}
Rphiq[Rphiq.size()-3] = Ti;
Rphiq[Rphiq.size()-2] = pi;
@ -486,21 +741,21 @@ Foam::scalar Foam::TDACChemistryModel<ThermoType>::solve
// When operations are done and if mechanism reduction is active,
// the number of species (which also affects nEqns) is set back
// to the total number of species (stored in the mechRed object)
if (reduced)
if (mechRedActive_)
{
this->nSpecie_ = mechRed_.nSpecie();
nSpecie_ = mechRed_.nSpecie();
}
deltaTMin = min(this->deltaTChem_[celli], deltaTMin);
deltaTMin = min(deltaTChem_[celli], deltaTMin);
this->deltaTChem_[celli] =
min(this->deltaTChem_[celli], this->deltaTChemMax_);
deltaTChem_[celli] =
min(deltaTChem_[celli], deltaTChemMax_);
}
// Set the RR vector (used in the solver)
for (label i=0; i<this->nSpecie_; i++)
for (label i=0; i<nSpecie_; i++)
{
this->RR_[i][celli] =
(this->c_[i] - c0[i])*this->specieThermos_[i].W()/deltaT[celli];
RR_[i][celli] =
(c_[i] - c0[i])*specieThermos_[i].W()/deltaT[celli];
}
}

143
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/TDACChemistryModel.H
View File

@ -64,7 +64,11 @@ SourceFiles
#ifndef TDACChemistryModel_H
#define TDACChemistryModel_H
#include "standardChemistryModel.H"
#include "basicChemistryModel.H"
#include "ReactionList.H"
#include "ODESystem.H"
#include "volFields.H"
#include "multiComponentMixture.H"
#include "chemistryReductionMethod.H"
#include "chemistryTabulationMethod.H"
#include "DynamicField.H"
@ -82,13 +86,78 @@ namespace Foam
template<class ThermoType>
class TDACChemistryModel
:
public standardChemistryModel<ThermoType>
public basicChemistryModel,
public ODESystem
{
// Private member data
// Private classes
//- Class to define scope of reaction evaluation. Runs pre-evaluate
// hook on all reactions on construction and post-evaluate on
// destruction.
class reactionEvaluationScope
{
const TDACChemistryModel<ThermoType>& chemistry_;
public:
reactionEvaluationScope
(
const TDACChemistryModel<ThermoType>& chemistry
)
:
chemistry_(chemistry)
{
forAll(chemistry_.reactions_, i)
{
chemistry_.reactions_[i].preEvaluate();
}
}
~reactionEvaluationScope()
{
forAll(chemistry_.reactions_, i)
{
chemistry_.reactions_[i].postEvaluate();
}
}
};
// Private data
//- Switch to select performance logging
Switch log_;
//- Reference to the field of specie mass fractions
const PtrList<volScalarField>& Y_;
//- Reference to the multi component mixture
const multiComponentMixture<ThermoType>& mixture_;
//- Thermodynamic data of the species
const PtrList<ThermoType>& specieThermos_;
//- Reactions
const ReactionList<ThermoType> reactions_;
//- Number of species
label nSpecie_;
//- Number of reactions
label nReaction_;
//- Temperature below which the reaction rates are assumed 0
scalar Treact_;
//- List of reaction rate per specie [kg/m^3/s]
PtrList<volScalarField::Internal> RR_;
//- Temporary concentration field
mutable scalarField c_;
//- Temporary rate-of-change of concentration field
mutable scalarField dcdt_;
//- Temporary simplified mechanism concentration field
DynamicField<scalar> sc_;
@ -120,6 +189,10 @@ class TDACChemistryModel
// Private Member Functions
//- Write access to chemical source terms
// (e.g. for multi-chemistry model)
inline PtrList<volScalarField::Internal>& RR();
//- Solve the reaction system for the given time step
// of given type and return the characteristic time
// Variable number of species added
@ -151,8 +224,26 @@ public:
//- Create and return a TDAC log file of the given name
inline autoPtr<OFstream> logFile(const word& name) const;
//- Return a reference to the list of mass fraction fields
inline const PtrList<volScalarField>& Y();
//- Return reference to the mixture
inline const multiComponentMixture<ThermoType>& mixture() const;
//- The reactions
inline const PtrList<Reaction<ThermoType>>& reactions() const;
//- Thermodynamic data of the species
inline const PtrList<ThermoType>& specieThermos() const;
//- The number of species
virtual inline label nSpecie() const;
//- The number of reactions
virtual inline label nReaction() const;
//- Temperature below which the reaction rates are assumed 0
inline scalar Treact() const;
//- Temperature below which the reaction rates are assumed 0
inline scalar& Treact();
//- dc/dt = omega, rate of change in concentration, for each species
virtual void omega
@ -164,9 +255,31 @@ public:
scalarField& dcdt
) const;
//- Calculates the reaction rates
virtual void calculate();
// Chemistry model functions (overriding functions in
// standardChemistryModel to use the private solve function)
// Chemistry model functions (overriding abstract functions in
// basicChemistryModel.H)
//- Return const access to the chemical source terms for specie, i
inline const volScalarField::Internal& RR
(
const label i
) const;
//- Return non const access to chemical source terms [kg/m^3/s]
virtual volScalarField::Internal& RR
(
const label i
);
//- Return reaction rate of the speciei in reactionI
virtual tmp<volScalarField::Internal> calculateRR
(
const label reactionI,
const label speciei
) const;
//- Solve the reaction system for the given time step
// and return the characteristic time
@ -176,9 +289,17 @@ public:
// and return the characteristic time
virtual scalar solve(const scalarField& deltaT);
//- Return the chemical time scale
virtual tmp<volScalarField> tc() const;
// ODE functions (overriding functions in standardChemistryModel to take
// into account the variable number of species)
//- Return the heat release rate [kg/m/s^3]
virtual tmp<volScalarField> Qdot() const;
// ODE functions (overriding abstract functions in ODE.H)
//- Number of ODE's to solve
inline virtual label nEqns() const;
virtual void derivatives
(
@ -208,6 +329,10 @@ public:
) const = 0;
//- Return a reference to the list of mass fraction fields
inline const PtrList<volScalarField>& Y();
// Mechanism reduction access functions
//- Return access to the mechanism reduction method

84
src/thermophysicalModels/chemistryModel/chemistryModel/TDACChemistryModel/TDACChemistryModelI.H
View File

@ -23,6 +23,8 @@ License
\*---------------------------------------------------------------------------*/
#include "OSspecific.H"
// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * //
template<class ThermoType>
@ -39,6 +41,88 @@ Foam::TDACChemistryModel<ThermoType>::logFile(const word& name) const
);
}
template<class ThermoType>
inline Foam::label Foam::TDACChemistryModel<ThermoType>::nEqns() const
{
// nEqns = number of species + temperature + pressure
return nSpecie_ + 2;
}
template<class ThermoType>
inline Foam::PtrList<Foam::DimensionedField<Foam::scalar, Foam::volMesh>>&
Foam::TDACChemistryModel<ThermoType>::RR()
{
return RR_;
}
template<class ThermoType>
inline const Foam::multiComponentMixture<ThermoType>&
Foam::TDACChemistryModel<ThermoType>::mixture() const
{
return mixture_;
}
template<class ThermoType>
inline const Foam::PtrList<Foam::Reaction<ThermoType>>&
Foam::TDACChemistryModel<ThermoType>::reactions() const
{
return reactions_;
}
template<class ThermoType>
inline const Foam::PtrList<ThermoType>&
Foam::TDACChemistryModel<ThermoType>::specieThermos() const
{
return specieThermos_;
}
template<class ThermoType>
inline Foam::label Foam::TDACChemistryModel<ThermoType>::nSpecie() const
{
return nSpecie_;
}
template<class ThermoType>
inline Foam::label Foam::TDACChemistryModel<ThermoType>::nReaction() const
{
return nReaction_;
}
template<class ThermoType>
inline Foam::scalar Foam::TDACChemistryModel<ThermoType>::Treact() const
{
return Treact_;
}
template<class ThermoType>
inline Foam::scalar& Foam::TDACChemistryModel<ThermoType>::Treact()
{
return Treact_;
}
template<class ThermoType>
inline const Foam::DimensionedField<Foam::scalar, Foam::volMesh>&
Foam::TDACChemistryModel<ThermoType>::RR(const label i) const
{
return RR_[i];
}
template<class ThermoType>
Foam::DimensionedField<Foam::scalar, Foam::volMesh>&
Foam::TDACChemistryModel<ThermoType>::RR(const label i)
{
return RR_[i];
}
template<class ThermoType>
inline const Foam::PtrList<Foam::volScalarField>&