From 25147d7473fae8dd1b94dacfbc915f03b5824061 Mon Sep 17 00:00:00 2001 From: bialger Date: Sun, 4 Aug 2024 00:32:09 +0300 Subject: [PATCH 01/22] Edited version of project to build it successfully --- etc/bashrc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/etc/bashrc b/etc/bashrc index bd7df4cb2..97582364c 100644 --- a/etc/bashrc +++ b/etc/bashrc @@ -32,7 +32,7 @@ #------------------------------------------------------------------------------ export WM_PROJECT=OpenFOAM -export WM_PROJECT_VERSION=6 +export WM_PROJECT_VERSION=EclipseRE ################################################################################ # USER EDITABLE PART: Changes made here may be lost with the next upgrade From 0e5b2ac6933fb075016f5768d4064be26bfd09bb Mon Sep 17 00:00:00 2001 From: bialger Date: Sun, 4 Aug 2024 01:39:16 +0300 Subject: [PATCH 02/22] Added new ODE solvers --- src/ODE/CVODES/CVODES.C | 121 ++++++++++++++++ src/ODE/CVODES/CVODES.H | 123 ++++++++++++++++ src/ODE/CVODES/extFunc.C | 76 ++++++++++ src/ODE/CVODES/extFunc.H | 96 +++++++++++++ src/ODE/ODESolver/ODESolver.C | 200 ++++++++++++++++++++++++++ src/ODE/ODESolver/ODESolver.H | 235 +++++++++++++++++++++++++++++++ src/ODE/ODESolver/ODESolverI.H | 67 +++++++++ src/ODE/ODESolver/ODESolverNew.C | 56 ++++++++ 8 files changed, 974 insertions(+) create mode 100644 src/ODE/CVODES/CVODES.C create mode 100644 src/ODE/CVODES/CVODES.H create mode 100644 src/ODE/CVODES/extFunc.C create mode 100644 src/ODE/CVODES/extFunc.H create mode 100644 src/ODE/ODESolver/ODESolver.C create mode 100644 src/ODE/ODESolver/ODESolver.H create mode 100644 src/ODE/ODESolver/ODESolverI.H create mode 100644 src/ODE/ODESolver/ODESolverNew.C diff --git a/src/ODE/CVODES/CVODES.C b/src/ODE/CVODES/CVODES.C new file mode 100644 index 000000000..5769bc519 --- /dev/null +++ b/src/ODE/CVODES/CVODES.C @@ -0,0 +1,121 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2013-2018 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 . + +\*---------------------------------------------------------------------------*/ + +#include "CVODES.H" +#include "addToRunTimeSelectionTable.H" + +// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * // + +namespace Foam +{ + defineTypeNameAndDebug(CVODES, 0); + + addToRunTimeSelectionTable(ODESolver, CVODES, dictionary); + +} + + +// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * // + +Foam::CVODES::CVODES(const ODESystem& ode, const dictionary& dict) +: + ODESolver(ode, dict), + integ_(Cantera::newIntegrator("CVODE")), + y_(n_) +{ + // use backward differencing, with a full Jacobian computed + // numerically, and use a Newton linear iterator + integ_->setMethod(Cantera::BDF_Method); + integ_->setProblemType(Cantera::DENSE + Cantera::NOJAC); + integ_->setIterator(Cantera::Newton_Iter); + +} + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +bool Foam::CVODES::resize() +{ + if (ODESolver::resize()) + { + resizeField(y_); + init_ = false; + + return true; + } + else + { + return false; + } +} + + +void Foam::CVODES::solve +( + const scalar xStart, + const scalar xEnd, + scalarField& y, + scalar& dxEst +) const +{ + y_ = y; + + extFunc ext_(n_, y_, odes_); + time_ = xStart; + + if (!init_) + { + doublereal CvodeAbsTol[n_]; + for(label i=0; isetTolerances(relTol_[0], n_, CvodeAbsTol); + integ_->setSensitivityTolerances(senRelTol_, senAbsTol_); + integ_->setMaxStepSize(xEnd - xStart); + integ_->setMaxErrTestFails(maxErrTestFails_); + integ_->initialize(time_, ext_); + integrator_init_ = true; + init_ = true; + } + else if (!integrator_init_) + { + integ_->reinitialize(time_, ext_); + integrator_init_ = true; + } + + integ_->integrate(xEnd); + time_ = xEnd; + forAll (y_, i) + { + y[i] = integ_->solution()[i]; + } + + integrator_init_ = false; + dxEst = 1; //make it big +} + + +// ************************************************************************* // diff --git a/src/ODE/CVODES/CVODES.H b/src/ODE/CVODES/CVODES.H new file mode 100644 index 000000000..b612a7ca9 --- /dev/null +++ b/src/ODE/CVODES/CVODES.H @@ -0,0 +1,123 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2013-2018 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 . + +Class + Foam::CVODES + +Description + + +SourceFiles + CVODES.C + +\*---------------------------------------------------------------------------*/ + +#ifndef CVODES_H +#define CVODES_H + + +#include "extFunc.H" +#include "ODESolver.H" +#include "cantera/numerics/CVodesIntegrator.h" +#include "cantera/numerics/Integrator.h" + + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +namespace Foam +{ + +/*---------------------------------------------------------------------------*\ + Class CVODES Declaration +\*---------------------------------------------------------------------------*/ + +class CVODES +: + public ODESolver +{ + // Private data + + // pointer to access cantera Integrators + std::unique_ptr integ_; + // current solution + mutable scalarField y_; + // Sensitivity Tolerances + scalar senRelTol_ = 1.0e-4; + scalar senAbsTol_ = 1.0e-6; + int maxErrTestFails_ = 0; + + // current time + mutable scalar time_ = 0.0; + + // if already initialized, true + mutable bool init_ = false; + + // if already reinitialized, true + mutable bool integrator_init_ = false; + +public: + + //- Runtime type information + TypeName("CVODES"); + + + // Constructors + + //- Construct from ODESystem + CVODES(const ODESystem& ode, const dictionary& dict); + + + //- Destructor + virtual ~CVODES() + {} + + + // Member Functions + + //- Resize the ODE solver + virtual bool resize(); + + //- Solve the ODE system from xStart to xEnd, update the state + // and return an estimate for the next step in dxTry + virtual void solve + ( + const scalar xStart, + const scalar xEnd, + scalarField& y, + scalar& dxEst + ) const; + + + +}; + + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +} // End namespace Foam + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +#endif + +// ************************************************************************* // diff --git a/src/ODE/CVODES/extFunc.C b/src/ODE/CVODES/extFunc.C new file mode 100644 index 000000000..f5d0ba32c --- /dev/null +++ b/src/ODE/CVODES/extFunc.C @@ -0,0 +1,76 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2013-2018 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 . + +\*---------------------------------------------------------------------------*/ + +#include "extFunc.H" + + +// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * // + +Foam::extFunc::extFunc(label n, scalarField& y, const ODESystem& ode) +: + FuncEval(), + n_(n), + y_(y), + odes_(ode) +{} + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +void Foam::extFunc::eval +( + doublereal t, + doublereal* y, + doublereal* ydot, + doublereal* p +) +{ + scalarField y0(n_); + scalarField dy(n_); + forAll(y0, i) + { + y0[i] = y[i]; + } + + odes_.derivatives(t, y0, dy); + + forAll(dy, i) + { + ydot[i] = dy[i]; + } +} + + +void Foam::extFunc::getState +( + doublereal* y +) +{ + forAll(y_, i) + { + y[i] = y_[i]; + } +} + +// ************************************************************************* // diff --git a/src/ODE/CVODES/extFunc.H b/src/ODE/CVODES/extFunc.H new file mode 100644 index 000000000..e08396ff6 --- /dev/null +++ b/src/ODE/CVODES/extFunc.H @@ -0,0 +1,96 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2013-2018 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 . + +Class + Foam::extFunc + +Description + + +SourceFiles + extFunc.C + +\*---------------------------------------------------------------------------*/ + +#ifndef extFunc_H +#define extFunc_H + +#include "cantera/numerics/FuncEval.h" +#include "ODESystem.H" +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +namespace Foam +{ + +/*---------------------------------------------------------------------------*\ + Class CVODES Declaration +\*---------------------------------------------------------------------------*/ + +class extFunc +: + public Cantera::FuncEval +{ + // Private data + + label n_; + scalarField& y_; + const ODESystem& odes_; +public: + + // Constructors + + //- Construct from ODESystem + extFunc(label n, scalarField& y, const ODESystem& ode); + + + //- Destructor + virtual ~extFunc() + {} + + + // Member Functions + virtual size_t neq() + { + return n_; + } + virtual void getState(double* y); + virtual void eval + ( + doublereal t, + doublereal* y, + doublereal* ydot, + doublereal* p + ); + +}; + + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +} // End namespace Foam + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +#endif + +// ************************************************************************* // diff --git a/src/ODE/ODESolver/ODESolver.C b/src/ODE/ODESolver/ODESolver.C new file mode 100644 index 000000000..6ac3993b4 --- /dev/null +++ b/src/ODE/ODESolver/ODESolver.C @@ -0,0 +1,200 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2011-2018 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 . + +\*---------------------------------------------------------------------------*/ + +#include "ODESolver.H" + +// * * * * * * * * * * * * * * Static Data Members * * * * * * * * * * * * * // + +namespace Foam +{ + defineTypeNameAndDebug(ODESolver, 0); + defineRunTimeSelectionTable(ODESolver, dictionary); +} + + +// * * * * * * * * * * * * Protected Member Functions * * * * * * * * * * * // + +Foam::scalar Foam::ODESolver::normalizeError +( + const scalarField& y0, + const scalarField& y, + const scalarField& err +) const +{ + // Calculate the maximum error + scalar maxErr = 0.0; + forAll(err, i) + { + scalar tol = absTol_[i] + relTol_[i]*max(mag(y0[i]), mag(y[i])); + maxErr = max(maxErr, mag(err[i])/tol); + } + + return maxErr; +} + + +// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * // + +Foam::ODESolver::ODESolver(const ODESystem& ode, const dictionary& dict) +: + odes_(ode), + maxN_(ode.nEqns()), + n_(ode.nEqns()), + absTol_(n_, dict.lookupOrDefault("absTol", 1e-15)), + relTol_(n_, dict.lookupOrDefault("relTol", 1e-4)), + maxSteps_(dict.lookupOrDefault("maxSteps", 10000)) +{} + + +Foam::ODESolver::ODESolver +( + const ODESystem& ode, + const scalarField& absTol, + const scalarField& relTol +) +: + odes_(ode), + maxN_(ode.nEqns()), + n_(ode.nEqns()), + absTol_(absTol), + relTol_(relTol), + maxSteps_(10000) +{} + + +// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * // + +bool Foam::ODESolver::resize() +{ + if (odes_.nEqns() != n_) + { + if (odes_.nEqns() > maxN_) + { + FatalErrorInFunction + << "Specified number of equations " << odes_.nEqns() + << " greater than maximum " << maxN_ + << abort(FatalError); + } + + n_ = odes_.nEqns(); + + resizeField(absTol_); + resizeField(relTol_); + + return true; + } + else + { + return false; + } +} + + +void Foam::ODESolver::solve +( + scalar& x, + scalarField& y, + scalar& dxTry +) const +{ + stepState step(dxTry); + solve(x, y, step); + dxTry = step.dxTry; +} + + +void Foam::ODESolver::solve +( + scalar& x, + scalarField& y, + stepState& step +) const +{ + scalar x0 = x; + solve(x, y, step.dxTry); + step.dxDid = x - x0; +} + + +void Foam::ODESolver::solve +( + const scalar xStart, + const scalar xEnd, + scalarField& y, + scalar& dxTry +) const +{ + stepState step(dxTry); + scalar x = xStart; + + for (label nStep=0; nStep 0) + { + step.last = true; + step.dxTry = xEnd - x; + } + + // Integrate as far as possible up to step.dxTry + solve(x, y, step); + + // Check if reached xEnd + if ((x - xEnd)*(xEnd - xStart) >= 0) + { + if (nStep > 0 && step.last) + { + step.dxTry = dxTry0; + } + + dxTry = step.dxTry; + + return; + } + + step.first = false; + + // If the step.dxTry was reject set step.prevReject + if (step.reject) + { + step.prevReject = true; + } + } + + FatalErrorInFunction + << "Integration steps greater than maximum " << maxSteps_ << nl + << " xStart = " << xStart << ", xEnd = " << xEnd + << ", x = " << x << ", dxDid = " << step.dxDid << nl + << " y = " << y + << exit(FatalError); +} + + +// ************************************************************************* // diff --git a/src/ODE/ODESolver/ODESolver.H b/src/ODE/ODESolver/ODESolver.H new file mode 100644 index 000000000..c30f6d390 --- /dev/null +++ b/src/ODE/ODESolver/ODESolver.H @@ -0,0 +1,235 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2011-2018 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 . + +Class + Foam::ODESolver + +Description + Abstract base-class for ODE system solvers + +SourceFiles + ODESolver.C + +\*---------------------------------------------------------------------------*/ + +#ifndef ODESolver_H +#define ODESolver_H + +#include "ODESystem.H" +#include "typeInfo.H" +#include "autoPtr.H" + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +namespace Foam +{ + +/*---------------------------------------------------------------------------*\ + Class ODESolver Declaration +\*---------------------------------------------------------------------------*/ + +class ODESolver +{ + +protected: + + // Protected data + + //- Reference to ODESystem + const ODESystem& odes_; + + //- Maximum size of the ODESystem + const label maxN_; + + //- Size of the ODESystem (adjustable) + mutable label n_; + + //- Absolute convergence tolerance per step + scalarField absTol_; + + //- Relative convergence tolerance per step + scalarField relTol_; + + //- The maximum number of sub-steps allowed for the integration step + label maxSteps_; + + + // Protected Member Functions + + //- Return the nomalized scalar error + scalar normalizeError + ( + const scalarField& y0, + const scalarField& y, + const scalarField& err + ) const; + + //- Disallow default bitwise copy construct + ODESolver(const ODESolver&); + + //- Disallow default bitwise assignment + void operator=(const ODESolver&); + + +public: + + friend class ODESystem; + + //- Runtime type information + TypeName("ODESolver"); + + class stepState + { + public: + + const bool forward; + scalar dxTry; + scalar dxDid; + bool first; + bool last; + bool reject; + bool prevReject; + + stepState(const scalar dx) + : + forward(dx > 0 ? true : false), + dxTry(dx), + dxDid(0), + first(true), + last(false), + reject(false), + prevReject(false) + {} + }; + + + // Declare run-time constructor selection table + + declareRunTimeSelectionTable + ( + autoPtr, + ODESolver, + dictionary, + (const ODESystem& ode, const dictionary& dict), + (ode, dict) + ); + + + // Constructors + + //- Construct for given ODESystem + ODESolver(const ODESystem& ode, const dictionary& dict); + + //- Construct for given ODESystem specifying tolerances + ODESolver + ( + const ODESystem& ode, + const scalarField& absTol, + const scalarField& relTol + ); + + + // Selectors + + //- Select null constructed + static autoPtr New + ( + const ODESystem& ode, + const dictionary& dict + ); + + + //- Destructor + virtual ~ODESolver() + {} + + + // Member Functions + + //- Return the number of equations to solve + inline label nEqns() const; + + //- Return access to the absolute tolerance field + inline scalarField& absTol(); + + //- Return access to the relative tolerance field + inline scalarField& relTol(); + + //- Resize the ODE solver + virtual bool resize() = 0; + + template + static inline void resizeField(UList& f, const label n); + + template + inline void resizeField(UList& f) const; + + inline void resizeMatrix(scalarSquareMatrix& m) const; + + //- Solve the ODE system as far as possible up to dxTry + // adjusting the step as necessary to provide a solution within + // the specified tolerance. + // Update the state and return an estimate for the next step in dxTry + virtual void solve + ( + scalar& x, + scalarField& y, + scalar& dxTry + ) const; + + //- Solve the ODE system as far as possible up to dxTry + // adjusting the step as necessary to provide a solution within + // the specified tolerance. + // Update the state and return an estimate for the next step in dxTry + virtual void solve + ( + scalar& x, + scalarField& y, + stepState& step + ) const; + + //- Solve the ODE system from xStart to xEnd, update the state + // and return an estimate for the next step in dxTry + virtual void solve + ( + const scalar xStart, + const scalar xEnd, + scalarField& y, + scalar& dxEst + ) const; +}; + + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +} // End namespace Foam + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +#include "ODESolverI.H" + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +#endif + +// ************************************************************************* // diff --git a/src/ODE/ODESolver/ODESolverI.H b/src/ODE/ODESolver/ODESolverI.H new file mode 100644 index 000000000..2d2040fe4 --- /dev/null +++ b/src/ODE/ODESolver/ODESolverI.H @@ -0,0 +1,67 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2016-2018 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 . + +\*---------------------------------------------------------------------------*/ + +// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * // + + +inline Foam::label Foam::ODESolver::nEqns() const +{ + return n_; +} + + +inline Foam::scalarField& Foam::ODESolver::absTol() +{ + return absTol_; +} + + +inline Foam::scalarField& Foam::ODESolver::relTol() +{ + return relTol_; +} + + +template +inline void Foam::ODESolver::resizeField(UList& f, const label n) +{ + f.shallowCopy(UList(f.begin(), n)); +} + + +template +inline void Foam::ODESolver::resizeField(UList& f) const +{ + resizeField(f, n_); +} + + +inline void Foam::ODESolver::resizeMatrix(scalarSquareMatrix& m) const +{ + m.shallowResize(n_); +} + + +// ************************************************************************* // diff --git a/src/ODE/ODESolver/ODESolverNew.C b/src/ODE/ODESolver/ODESolverNew.C new file mode 100644 index 000000000..10ba78012 --- /dev/null +++ b/src/ODE/ODESolver/ODESolverNew.C @@ -0,0 +1,56 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2011-2018 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 . + +\*---------------------------------------------------------------------------*/ + +#include "ODESolver.H" + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +Foam::autoPtr Foam::ODESolver::New +( + const ODESystem& odes, + const dictionary& dict +) +{ + word ODESolverTypeName(dict.lookup("solver")); + Info<< "Selecting ODE solver " << ODESolverTypeName << endl; + + dictionaryConstructorTable::iterator cstrIter = + dictionaryConstructorTablePtr_->find(ODESolverTypeName); + + if (cstrIter == dictionaryConstructorTablePtr_->end()) + { + FatalErrorInFunction + << "Unknown ODESolver type " + << ODESolverTypeName << nl << nl + << "Valid ODESolvers are : " << endl + << dictionaryConstructorTablePtr_->sortedToc() + << exit(FatalError); + } + + return autoPtr(cstrIter()(odes, dict)); +} + + +// ************************************************************************* // From a23725398771b000ac66e27a2191b84a50ed471b Mon Sep 17 00:00:00 2001 From: bialger Date: Sun, 4 Aug 2024 12:49:02 +0300 Subject: [PATCH 03/22] Added properly configured chemical properties --- .../chemFoam/gri/constant/chemistryProperties | 2 +- .../chemFoam/h2/constant/chemistryProperties | 2 +- .../ic8h18/constant/chemistryProperties | 2 +- .../ic8h18_TDAC/constant/chemistryProperties | 2 +- .../nc7h16/constant/chemistryProperties | 2 +- .../pyrolysisRegion/chemistryProperties | 2 +- .../constant/panelRegion/chemistryProperties | 2 +- .../DLR_A_LTS/constant/chemistryProperties | 2 +- .../SandiaD_LTS/constant/chemistryProperties | 2 +- .../constant/chemistryProperties | 2 +- .../constant/chemistryProperties | 2 +- .../constant/chemistryProperties | 2 +- tutorials/counterFlowFlame2D/0/CH4 | 48 + tutorials/counterFlowFlame2D/0/CO2 | 48 + tutorials/counterFlowFlame2D/0/H2O | 48 + tutorials/counterFlowFlame2D/0/N2 | 48 + tutorials/counterFlowFlame2D/0/O2 | 47 + tutorials/counterFlowFlame2D/0/T | 47 + tutorials/counterFlowFlame2D/0/U | 46 + tutorials/counterFlowFlame2D/0/Ydefault | 48 + tutorials/counterFlowFlame2D/0/alphat | 45 + tutorials/counterFlowFlame2D/0/p | 44 + .../constant/chemistryProperties | 35 + .../constant/combustionProperties | 27 + .../constant/polyMesh/boundary | 47 + .../constant/polyMesh/faces | 16565 +++++++++++++++ .../constant/polyMesh/neighbour | 8084 ++++++++ .../constant/polyMesh/owner | 16566 ++++++++++++++++ .../constant/polyMesh/points | 8508 ++++++++ .../counterFlowFlame2D/constant/reactions | 28 + .../counterFlowFlame2D/constant/reactionsGRI | 5593 ++++++ .../constant/thermo.compressibleGas | 147 + .../constant/thermo.compressibleGasGRI | 1338 ++ .../constant/thermophysicalProperties | 41 + .../constant/transportProperties | 27 + .../constant/turbulenceProperties | 21 + tutorials/counterFlowFlame2D/gri30.cti | 2120 ++ .../counterFlowFlame2D/system/blockMeshDict | 82 + .../counterFlowFlame2D/system/controlDict | 53 + .../system/decomposeParDict | 29 + tutorials/counterFlowFlame2D/system/fvSchemes | 59 + .../counterFlowFlame2D/system/fvSolution | 69 + .../constant/gas/chemistryProperties | 2 +- .../constant/chemistryProperties | 2 +- .../filter/constant/chemistryProperties | 2 +- .../constant/chemistryProperties | 2 +- .../aachenBomb/constant/chemistryProperties | 2 +- 47 files changed, 59925 insertions(+), 17 deletions(-) create mode 100644 tutorials/counterFlowFlame2D/0/CH4 create mode 100644 tutorials/counterFlowFlame2D/0/CO2 create mode 100644 tutorials/counterFlowFlame2D/0/H2O create mode 100644 tutorials/counterFlowFlame2D/0/N2 create mode 100644 tutorials/counterFlowFlame2D/0/O2 create mode 100644 tutorials/counterFlowFlame2D/0/T create mode 100644 tutorials/counterFlowFlame2D/0/U create mode 100644 tutorials/counterFlowFlame2D/0/Ydefault create mode 100644 tutorials/counterFlowFlame2D/0/alphat create mode 100644 tutorials/counterFlowFlame2D/0/p create mode 100644 tutorials/counterFlowFlame2D/constant/chemistryProperties create mode 100644 tutorials/counterFlowFlame2D/constant/combustionProperties create mode 100644 tutorials/counterFlowFlame2D/constant/polyMesh/boundary create mode 100644 tutorials/counterFlowFlame2D/constant/polyMesh/faces create mode 100644 tutorials/counterFlowFlame2D/constant/polyMesh/neighbour create mode 100644 tutorials/counterFlowFlame2D/constant/polyMesh/owner create mode 100644 tutorials/counterFlowFlame2D/constant/polyMesh/points create mode 100644 tutorials/counterFlowFlame2D/constant/reactions create mode 100644 tutorials/counterFlowFlame2D/constant/reactionsGRI create mode 100644 tutorials/counterFlowFlame2D/constant/thermo.compressibleGas create mode 100644 tutorials/counterFlowFlame2D/constant/thermo.compressibleGasGRI create mode 100644 tutorials/counterFlowFlame2D/constant/thermophysicalProperties create mode 100644 tutorials/counterFlowFlame2D/constant/transportProperties create mode 100644 tutorials/counterFlowFlame2D/constant/turbulenceProperties create mode 100644 tutorials/counterFlowFlame2D/gri30.cti create mode 100644 tutorials/counterFlowFlame2D/system/blockMeshDict create mode 100644 tutorials/counterFlowFlame2D/system/controlDict create mode 100644 tutorials/counterFlowFlame2D/system/decomposeParDict create mode 100644 tutorials/counterFlowFlame2D/system/fvSchemes create mode 100644 tutorials/counterFlowFlame2D/system/fvSolution diff --git a/tutorials/combustion/chemFoam/gri/constant/chemistryProperties b/tutorials/combustion/chemFoam/gri/constant/chemistryProperties index 2598154b8..c5ebc99ba 100644 --- a/tutorials/combustion/chemFoam/gri/constant/chemistryProperties +++ b/tutorials/combustion/chemFoam/gri/constant/chemistryProperties @@ -32,7 +32,7 @@ EulerImplicitCoeffs odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-12; relTol 1e-1; } diff --git a/tutorials/combustion/chemFoam/h2/constant/chemistryProperties b/tutorials/combustion/chemFoam/h2/constant/chemistryProperties index 2598154b8..c5ebc99ba 100644 --- a/tutorials/combustion/chemFoam/h2/constant/chemistryProperties +++ b/tutorials/combustion/chemFoam/h2/constant/chemistryProperties @@ -32,7 +32,7 @@ EulerImplicitCoeffs odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-12; relTol 1e-1; } diff --git a/tutorials/combustion/chemFoam/ic8h18/constant/chemistryProperties b/tutorials/combustion/chemFoam/ic8h18/constant/chemistryProperties index 2598154b8..c5ebc99ba 100644 --- a/tutorials/combustion/chemFoam/ic8h18/constant/chemistryProperties +++ b/tutorials/combustion/chemFoam/ic8h18/constant/chemistryProperties @@ -32,7 +32,7 @@ EulerImplicitCoeffs odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-12; relTol 1e-1; } diff --git a/tutorials/combustion/chemFoam/ic8h18_TDAC/constant/chemistryProperties b/tutorials/combustion/chemFoam/ic8h18_TDAC/constant/chemistryProperties index 18050d2a6..326eea1a5 100644 --- a/tutorials/combustion/chemFoam/ic8h18_TDAC/constant/chemistryProperties +++ b/tutorials/combustion/chemFoam/ic8h18_TDAC/constant/chemistryProperties @@ -27,7 +27,7 @@ initialChemicalTimeStep 1e-7; odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-12; relTol 1e-1; } diff --git a/tutorials/combustion/chemFoam/nc7h16/constant/chemistryProperties b/tutorials/combustion/chemFoam/nc7h16/constant/chemistryProperties index 1e82a6e84..d3c465dc9 100644 --- a/tutorials/combustion/chemFoam/nc7h16/constant/chemistryProperties +++ b/tutorials/combustion/chemFoam/nc7h16/constant/chemistryProperties @@ -32,7 +32,7 @@ EulerImplicitCoeffs odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-12; relTol 1e-1; } diff --git a/tutorials/combustion/fireFoam/LES/flameSpreadWaterSuppressionPanel/constant/pyrolysisRegion/chemistryProperties b/tutorials/combustion/fireFoam/LES/flameSpreadWaterSuppressionPanel/constant/pyrolysisRegion/chemistryProperties index d70cb0031..a3a937d40 100644 --- a/tutorials/combustion/fireFoam/LES/flameSpreadWaterSuppressionPanel/constant/pyrolysisRegion/chemistryProperties +++ b/tutorials/combustion/fireFoam/LES/flameSpreadWaterSuppressionPanel/constant/pyrolysisRegion/chemistryProperties @@ -27,7 +27,7 @@ initialChemicalTimeStep 1e-07; odeCoeffs { - solver seulex; + solver CVODES; eps 0.05; } diff --git a/tutorials/combustion/fireFoam/LES/oppositeBurningPanels/constant/panelRegion/chemistryProperties b/tutorials/combustion/fireFoam/LES/oppositeBurningPanels/constant/panelRegion/chemistryProperties index 493fabb49..86ad3dca0 100644 --- a/tutorials/combustion/fireFoam/LES/oppositeBurningPanels/constant/panelRegion/chemistryProperties +++ b/tutorials/combustion/fireFoam/LES/oppositeBurningPanels/constant/panelRegion/chemistryProperties @@ -27,7 +27,7 @@ initialChemicalTimeStep 1e-07; odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-8; relTol 0.01; } diff --git a/tutorials/combustion/reactingFoam/RAS/DLR_A_LTS/constant/chemistryProperties b/tutorials/combustion/reactingFoam/RAS/DLR_A_LTS/constant/chemistryProperties index b5f030783..db120fd4c 100644 --- a/tutorials/combustion/reactingFoam/RAS/DLR_A_LTS/constant/chemistryProperties +++ b/tutorials/combustion/reactingFoam/RAS/DLR_A_LTS/constant/chemistryProperties @@ -35,7 +35,7 @@ initialChemicalTimeStep 1e-07; odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-08; relTol 0.1; } diff --git a/tutorials/combustion/reactingFoam/RAS/SandiaD_LTS/constant/chemistryProperties b/tutorials/combustion/reactingFoam/RAS/SandiaD_LTS/constant/chemistryProperties index 5a71872c4..95c284643 100644 --- a/tutorials/combustion/reactingFoam/RAS/SandiaD_LTS/constant/chemistryProperties +++ b/tutorials/combustion/reactingFoam/RAS/SandiaD_LTS/constant/chemistryProperties @@ -34,7 +34,7 @@ initialChemicalTimeStep 1e-07; odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-08; relTol 0.1; } diff --git a/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2DLTS_GRI_TDAC/constant/chemistryProperties b/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2DLTS_GRI_TDAC/constant/chemistryProperties index 07b3400a2..fe4b04413 100644 --- a/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2DLTS_GRI_TDAC/constant/chemistryProperties +++ b/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2DLTS_GRI_TDAC/constant/chemistryProperties @@ -28,7 +28,7 @@ initialChemicalTimeStep 1e-7; odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-8; relTol 1e-1; } diff --git a/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI/constant/chemistryProperties b/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI/constant/chemistryProperties index 0e48aba4c..e11c13b6f 100644 --- a/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI/constant/chemistryProperties +++ b/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI/constant/chemistryProperties @@ -25,7 +25,7 @@ initialChemicalTimeStep 1e-07; odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-8; relTol 0.1; } diff --git a/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI_TDAC/constant/chemistryProperties b/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI_TDAC/constant/chemistryProperties index 07b3400a2..fe4b04413 100644 --- a/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI_TDAC/constant/chemistryProperties +++ b/tutorials/combustion/reactingFoam/laminar/counterFlowFlame2D_GRI_TDAC/constant/chemistryProperties @@ -28,7 +28,7 @@ initialChemicalTimeStep 1e-7; odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-8; relTol 1e-1; } diff --git a/tutorials/counterFlowFlame2D/0/CH4 b/tutorials/counterFlowFlame2D/0/CH4 new file mode 100644 index 000000000..b158e10cd --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/CH4 @@ -0,0 +1,48 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "0"; + object CH4; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0.0; + +boundaryField +{ + fuel + { + type fixedValue; + value uniform 1.0; + } + air + { + type fixedValue; + value uniform 0.0; + } + outlet + { + type inletOutlet; + inletValue uniform 0.0; + value uniform 0.0; + + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/0/CO2 b/tutorials/counterFlowFlame2D/0/CO2 new file mode 100644 index 000000000..07fd28227 --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/CO2 @@ -0,0 +1,48 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "0"; + object CO2; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + fuel + { + type fixedValue; + value uniform 0; + } + air + { + type fixedValue; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/0/H2O b/tutorials/counterFlowFlame2D/0/H2O new file mode 100644 index 000000000..d19e39506 --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/H2O @@ -0,0 +1,48 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "0"; + object H2O; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + fuel + { + type fixedValue; + value uniform 0; + } + air + { + type fixedValue; + value uniform 0; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/0/N2 b/tutorials/counterFlowFlame2D/0/N2 new file mode 100644 index 000000000..72dd3a948 --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/N2 @@ -0,0 +1,48 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "0"; + object N2; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 1; + +boundaryField +{ + fuel + { + type fixedValue; + value uniform 0.0; + } + air + { + type fixedValue; + value uniform 0.77; + } + outlet + { + type inletOutlet; + inletValue uniform 1; + value uniform 1; + + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/0/O2 b/tutorials/counterFlowFlame2D/0/O2 new file mode 100644 index 000000000..43101330f --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/O2 @@ -0,0 +1,47 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "0"; + object O2; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + fuel + { + type fixedValue; + value uniform 0.0; + } + air + { + type fixedValue; + value uniform 0.23; + } + outlet + { + type inletOutlet; + inletValue uniform 0; + value uniform 0; + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/0/T b/tutorials/counterFlowFlame2D/0/T new file mode 100644 index 000000000..db1752660 --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/T @@ -0,0 +1,47 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "0"; + object T; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 1 0 0 0]; + +internalField uniform 2000; + +boundaryField +{ + fuel + { + type fixedValue; + value uniform 293; + } + air + { + type fixedValue; + value uniform 293; + } + outlet + { + type inletOutlet; + inletValue uniform 293; + value uniform 293; + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/0/U b/tutorials/counterFlowFlame2D/0/U new file mode 100644 index 000000000..284c05434 --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/U @@ -0,0 +1,46 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volVectorField; + location "0"; + object U; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 1 -1 0 0 0 0]; + +internalField uniform (0 0 0); + +boundaryField +{ + fuel + { + type fixedValue; + value uniform (0.1 0 0); + } + air + { + type fixedValue; + value uniform (-0.1 0 0); + } + outlet + { + type pressureInletOutletVelocity; + value $internalField; + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/0/Ydefault b/tutorials/counterFlowFlame2D/0/Ydefault new file mode 100644 index 000000000..6f0aca975 --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/Ydefault @@ -0,0 +1,48 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "0"; + object Ydefault; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [0 0 0 0 0 0 0]; + +internalField uniform 0.0; + +boundaryField +{ + fuel + { + type fixedValue; + value uniform 0.0; + } + air + { + type fixedValue; + value uniform 0.0; + } + outlet + { + type inletOutlet; + inletValue uniform 0.0; + value uniform 0.0; + + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/0/alphat b/tutorials/counterFlowFlame2D/0/alphat new file mode 100644 index 000000000..e90ad50e7 --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/alphat @@ -0,0 +1,45 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "0"; + object alphat; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [1 -1 -1 0 0 0 0]; + +internalField uniform 0; + +boundaryField +{ + fuel + { + type fixedValue; + value uniform 0; + } + air + { + type fixedValue; + value uniform 0; + } + outlet + { + type zeroGradient; + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/0/p b/tutorials/counterFlowFlame2D/0/p new file mode 100644 index 000000000..64453af92 --- /dev/null +++ b/tutorials/counterFlowFlame2D/0/p @@ -0,0 +1,44 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class volScalarField; + location "0"; + object p; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +dimensions [1 -1 -2 0 0 0 0]; + +internalField uniform 1e5; + +boundaryField +{ + fuel + { + type zeroGradient; + } + air + { + type zeroGradient; + } + outlet + { + type totalPressure; + p0 $internalField; + } + frontAndBack + { + type empty; + } +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/constant/chemistryProperties b/tutorials/counterFlowFlame2D/constant/chemistryProperties new file mode 100644 index 000000000..2ec2431b4 --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/chemistryProperties @@ -0,0 +1,35 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2; + format ascii; + class dictionary; + location "constant"; + object chemistryProperties; +} + +chemistryType +{ + solver ode; +// method cantera; +} + +chemistry on; + +initialChemicalTimeStep 1e-07; + +odeCoeffs +{ + solver CVODES; + absTol 1e-10; + relTol 1e-3; +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/constant/combustionProperties b/tutorials/counterFlowFlame2D/constant/combustionProperties new file mode 100644 index 000000000..e39ab7d7c --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/combustionProperties @@ -0,0 +1,27 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object combustionProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +combustionModel laminar; + +active true; + +laminarCoeffs +{ +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/constant/polyMesh/boundary b/tutorials/counterFlowFlame2D/constant/polyMesh/boundary new file mode 100644 index 000000000..7bd878dd2 --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/polyMesh/boundary @@ -0,0 +1,47 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class polyBoundaryMesh; + location "constant/polyMesh"; + object boundary; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +4 +( + fuel + { + type patch; + nFaces 41; + startFace 8059; + } + air + { + type patch; + nFaces 41; + startFace 8100; + } + outlet + { + type patch; + nFaces 200; + startFace 8141; + } + frontAndBack + { + type empty; + inGroups 1(empty); + nFaces 8200; + startFace 8341; + } +) + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/constant/polyMesh/faces b/tutorials/counterFlowFlame2D/constant/polyMesh/faces new file mode 100644 index 000000000..6c7fe59ea --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/polyMesh/faces @@ -0,0 +1,16565 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class faceList; + location "constant/polyMesh"; + object faces; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + + +16541 +( +4(1 102 4344 4243) +4(101 4343 4344 102) +4(2 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************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/constant/polyMesh/neighbour b/tutorials/counterFlowFlame2D/constant/polyMesh/neighbour new file mode 100644 index 000000000..d89ce09ba --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/polyMesh/neighbour @@ -0,0 +1,8084 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class labelList; + note "nPoints: 8484 nCells: 4100 nFaces: 16541 nInternalFaces: 8059"; + location "constant/polyMesh"; + object neighbour; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + + +8059 +( +1 +100 +2 +101 +3 +102 +4 +103 +5 +104 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0.01 0.01) +(0.0168 0.01 0.01) +(0.017 0.01 0.01) +(0.0172 0.01 0.01) +(0.0174 0.01 0.01) +(0.0176 0.01 0.01) +(0.0178 0.01 0.01) +(0.018 0.01 0.01) +(0.0182 0.01 0.01) +(0.0184 0.01 0.01) +(0.0186 0.01 0.01) +(0.0188 0.01 0.01) +(0.019 0.01 0.01) +(0.0192 0.01 0.01) +(0.0194 0.01 0.01) +(0.0196 0.01 0.01) +(0.0198 0.01 0.01) +(0.02 0.01 0.01) +) + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/constant/reactions b/tutorials/counterFlowFlame2D/constant/reactions new file mode 100644 index 000000000..418f256c3 --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/reactions @@ -0,0 +1,28 @@ +elements +( +O +C +H +N +); + +species +( + O2 + H2O + CH4 + CO2 + N2 +); + +reactions +{ + methaneReaction + { + type irreversibleArrheniusReaction; + reaction "CH4 + 2O2 = CO2 + 2H2O"; + A 5.2e16; + beta 0; + Ta 14906; + } +} diff --git a/tutorials/counterFlowFlame2D/constant/reactionsGRI b/tutorials/counterFlowFlame2D/constant/reactionsGRI new file mode 100644 index 000000000..694ea19b6 --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/reactionsGRI @@ -0,0 +1,5593 @@ +elements +5 +( +O +H +C +N +Ar +) +; + +species +53 +( +CH4 +CH2O +CH3O +H +O2 +H2 +O +OH +H2O +HO2 +H2O2 +C +CH +CH2 +CH2(S) +CH3 +CO +CO2 +HCO +CH2OH +CH3OH +C2H +C2H2 +C2H3 +C2H4 +C2H5 +C2H6 +HCCO +CH2CO +HCCOH +N +NH +NH2 +NH3 +NNH +NO +NO2 +N2O +HNO +CN +HCN +H2CN +HCNN +HCNO +HOCN +HNCO +NCO +N2 +AR +C3H7 +C3H8 +CH2CHO +CH3CHO +) +; + +reactions +{ + un-named-reaction-0 + { + type reversibleArrheniusReaction; + reaction "O + H2 = H + OH"; + A 38.7; + beta 2.7; + Ta 3149.98; + } + un-named-reaction-1 + { + type reversibleArrheniusReaction; + reaction "O + HO2 = OH + O2"; + A 2e+10; + beta 0; + Ta 0; + } + un-named-reaction-2 + { + type reversibleArrheniusReaction; + reaction "O + H2O2 = OH + HO2"; + A 9630; + beta 2; + Ta 2012.76; + } + un-named-reaction-3 + { + type reversibleArrheniusReaction; + reaction "O + CH = H + CO"; + A 5.7e+10; + beta 0; + Ta 0; + } + un-named-reaction-4 + { + type reversibleArrheniusReaction; + reaction "O + CH2 = H + HCO"; + A 8e+10; + beta 0; + Ta 0; + } + un-named-reaction-5 + { + type reversibleArrheniusReaction; + reaction "O + CH2(S) = H2 + CO"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-6 + { + type reversibleArrheniusReaction; + reaction "O + CH2(S) = H + HCO"; + A 1.5e+10; + beta 0; + Ta 0; + } + un-named-reaction-7 + { + type reversibleArrheniusReaction; + reaction "O + CH3 = H + CH2O"; + A 5.06e+10; + beta 0; + Ta 0; + } + un-named-reaction-8 + { + type reversibleArrheniusReaction; + reaction "O + CH4 = OH + CH3"; + A 1.02e+06; + beta 1.5; + Ta 4327.44; + } + un-named-reaction-9 + { + type reversibleArrheniusReaction; + reaction "O + HCO = OH + CO"; + A 3e+10; + beta 0; + Ta 0; + } + un-named-reaction-10 + { + type reversibleArrheniusReaction; + reaction "O + HCO = H + CO2"; + A 3e+10; + beta 0; + 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0; + Ta 0; + } + un-named-reaction-272 + { + type reversibleArrheniusReaction; + reaction "OH + CH2CHO = HCO + CH2OH"; + A 3.01e+10; + beta 0; + Ta 0; + } + un-named-reaction-273 + { + type reversibleArrheniusReaction; + reaction "O + C3H8 = OH + C3H7"; + A 193; + beta 2.68; + Ta 1869.86; + } + un-named-reaction-274 + { + type reversibleArrheniusReaction; + reaction "H + C3H8 = C3H7 + H2"; + A 1320; + beta 2.54; + Ta 3399.56; + } + un-named-reaction-275 + { + type reversibleArrheniusReaction; + reaction "OH + C3H8 = C3H7 + H2O"; + A 31600; + beta 1.8; + Ta 469.981; + } + un-named-reaction-276 + { + type reversibleArrheniusReaction; + reaction "C3H7 + H2O2 = HO2 + C3H8"; + A 0.378; + beta 2.72; + Ta 754.787; + } + un-named-reaction-277 + { + type reversibleArrheniusReaction; + reaction "CH3 + C3H8 = C3H7 + CH4"; + A 0.000903; + beta 3.65; + Ta 3599.83; + } + un-named-reaction-278 + { + type reversibleArrheniusReaction; + reaction "O + C3H7 = C2H5 + CH2O"; + A 9.64e+10; + beta 0; + Ta 0; 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un-named-reaction-289 + { + type reversiblethirdBodyArrheniusReaction; + reaction "HCO = H + CO"; + A 1.87e+14; + beta -1; + Ta 8554.25; + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 0) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 1) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-290 + { + type reversiblethirdBodyArrheniusReaction; + reaction "NO + O = NO2"; + A 1.06e+14; + beta -1.41; + Ta 0; + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) 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un-named-reaction-292 + { + type reversiblethirdBodyArrheniusReaction; + reaction "H + NO = HNO"; + A 4.48e+13; + beta -1.32; + Ta 372.362; + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-293 + { + type reversiblethirdBodyArrheniusReaction; + reaction "NCO = N + CO"; + A 3.1e+11; + beta 0; + Ta 27197.5; + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) 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un-named-reaction-295 + { + type reversiblethirdBodyArrheniusReaction; + reaction "HNCO = NH + CO"; + A 1.18e+13; + beta 0; + Ta 42630.4; + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + un-named-reaction-296 + { + type reversibleArrheniusLindemannFallOffReaction; + reaction "O + CO = CO2"; + k0 + { + A 6.02e+08; + beta 0; + Ta 1509.57; + } + kInf + { + A 1.8e+07; + beta 0; + Ta 1200.11; + } + F + { + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 6) +(H2 2) +(O 1) +(OH 1) +(H2O 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reversibleArrheniusTroeFallOffReaction; + reaction "CH2 + CO = CH2CO"; + k0 + { + A 2.69e+27; + beta -5.11; + Ta 3570.14; + } + kInf + { + A 8.1e+08; + beta 0.5; + Ta 2269.39; + } + F + { + alpha 0.5907; + Tsss 275; + Ts 1226; + Tss 5185; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-313 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH2(S) + H2O = CH3OH"; + k0 + { + A 1.88e+32; + beta -6.36; + Ta 2536.08; + } + kInf + { + A 4.82e+14; + beta -1.16; + Ta 576.154; + } + F + { + alpha 0.6027; + Tsss 208; + Ts 3922; + Tss 10180; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 1) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-314 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "2CH3 = C2H6"; + k0 + { + A 3.4e+35; + beta -7.03; + Ta 1389.81; + } + kInf + { + A 6.77e+13; + beta -1.18; + Ta 329.087; + } + F + { + alpha 0.619; + Tsss 73.2; + Ts 1180; + Tss 9999; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) 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1) +(N2 1) +(AR 0.625) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-317 + { + type reversibleArrheniusLindemannFallOffReaction; + reaction "H + HCN = H2CN"; + k0 + { + A 1.4e+20; + beta -3.4; + Ta 956.063; + } + kInf + { + A 3.3e+10; + beta 0; + Ta 0; + } + F + { + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-318 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH + N2 = HCNN"; + k0 + { + A 1.3e+19; + beta -3.16; + Ta 372.362; + } + kInf + { + A 3.1e+09; + beta 0.15; + Ta 0; + } + F + { + alpha 0.667; + Tsss 235; + Ts 2117; + Tss 4536; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 1) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-319 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH + H2 = CH3"; + k0 + { + A 4.82e+19; + beta -2.8; + Ta 296.883; + } + kInf + { + A 1.97e+09; + beta 0.43; + Ta -186.181; + } + F + { + alpha 0.578; + Tsss 122; + Ts 2535; + Tss 9365; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-320 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + CH2CO = CH2CHO"; + k0 + { + A 1.012e+36; + beta -7.63; + Ta 1939.3; + } + kInf + { + A 4.865e+08; + beta 0.422; + Ta -883.101; + } + F + { + alpha 0.465; + Tsss 201; + Ts 1773; + Tss 5333; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-321 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "CH3 + C2H5 = C3H8"; + k0 + { + A 2.71e+68; + beta -16.82; + Ta 6574.19; + } + kInf + { + A 9.43e+09; + beta 0; + Ta 0; + } + F + { + alpha 0.1527; + Tsss 291; + Ts 2742; + Tss 7748; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) 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} + } + un-named-reaction-323 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + C3H7 = C3H8"; + k0 + { + A 4.42e+55; + beta -13.545; + Ta 5714.74; + } + kInf + { + A 3.613e+10; + beta 0; + Ta 0; + } + F + { + alpha 0.315; + Tsss 369; + Ts 3285; + Tss 6667; + } + thirdBodyEfficiencies + { + coeffs +53 +( +(CH4 2) +(CH2O 1) +(CH3O 1) +(H 1) +(O2 1) +(H2 2) +(O 1) +(OH 1) +(H2O 6) +(HO2 1) +(H2O2 1) +(C 1) +(CH 1) +(CH2 1) +(CH2(S) 1) +(CH3 1) +(CO 1.5) +(CO2 2) +(HCO 1) +(CH2OH 1) +(CH3OH 1) +(C2H 1) +(C2H2 1) +(C2H3 1) +(C2H4 1) +(C2H5 1) +(C2H6 3) +(HCCO 1) +(CH2CO 1) +(HCCOH 1) +(N 1) +(NH 1) +(NH2 1) +(NH3 1) +(NNH 1) +(NO 1) +(NO2 1) +(N2O 1) +(HNO 1) +(CN 1) +(HCN 1) +(H2CN 1) +(HCNN 1) +(HCNO 1) +(HOCN 1) +(HNCO 1) +(NCO 1) +(N2 1) +(AR 0.7) +(C3H7 1) +(C3H8 1) +(CH2CHO 1) +(CH3CHO 1) +) +; + } + } + un-named-reaction-324 + { + type reversibleArrheniusTroeFallOffReaction; + reaction "H + CH2O = CH3O"; + k0 + { + A 2.2e+24; + beta -4.8; + Ta 2797.74; + } + kInf + { 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+/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object thermo.compressibleGas; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +O2 +{ + specie + { + molWeight 31.9988; + } + elements + { + O 2; + } + thermodynamics + { + Tlow 200; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 3.69758 0.00061352 -1.25884e-07 1.77528e-11 -1.13644e-15 -1233.93 3.18917 ); + lowCpCoeffs ( 3.21294 0.00112749 -5.75615e-07 1.31388e-09 -8.76855e-13 -1005.25 6.03474 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } +} + +H2O +{ + specie + { + molWeight 18.0153; + } + elements + { + O 1; + H 2; + } + 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1.67212e-06; + Ts 170.672; + } + elements + { + N 1; + H 2; + } +} +H2O +{ + specie + { + molWeight 18.0153; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 3.03399 0.00217692 -1.64073e-07 -9.7042e-11 1.68201e-14 -30004.3 4.96677 ); + lowCpCoeffs ( 4.19864 -0.00203643 6.5204e-06 -5.48797e-09 1.77198e-12 -30293.7 -0.849032 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + H 2; + O 1; + } +} +NH +{ + specie + { + molWeight 15.0147; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 2.78369 0.00132984 -4.2478e-07 7.83485e-11 -5.50445e-15 42120.8 5.74078 ); + lowCpCoeffs ( 3.49291 0.000311792 -1.48905e-06 2.48164e-09 -1.0357e-12 41880.6 1.84833 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + N 1; + H 1; + } +} +H +{ + specie + { + molWeight 1.00797; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.5 -2.30843e-11 1.61562e-14 -4.73515e-18 4.98197e-22 25473.7 -0.446683 ); + lowCpCoeffs ( 2.5 7.05333e-13 -1.99592e-15 2.30082e-18 -9.27732e-22 25473.7 -0.446683 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + H 1; + } +} +AR +{ + specie + { + molWeight 39.948; + } + thermodynamics + { + Tlow 200; + Thigh 5000; + Tcommon 1000; + highCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); + lowCpCoeffs ( 2.5 0 0 0 0 -745.375 4.366 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + Ar 1; + } +} +NO +{ + specie + { + molWeight 30.0061; + } + thermodynamics + { + Tlow 200; + Thigh 6000; + Tcommon 1000; + highCpCoeffs ( 3.26061 0.0011911 -4.2917e-07 6.94577e-11 -4.03361e-15 9920.97 6.3693 ); + lowCpCoeffs ( 4.21848 -0.00463898 1.1041e-05 -9.33614e-09 2.80358e-12 9844.62 2.28085 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + N 1; + O 1; + } +} +CH +{ + specie + { + molWeight 13.0191; + } + thermodynamics + { + Tlow 200; + Thigh 3500; + Tcommon 1000; + highCpCoeffs ( 2.87846 0.000970914 1.44446e-07 -1.30688e-10 1.76079e-14 71012.4 5.48498 ); + lowCpCoeffs ( 3.48982 0.000323836 -1.68899e-06 3.16217e-09 -1.40609e-12 70797.3 2.08401 ); + } + transport + { + As 1.67212e-06; + Ts 170.672; + } + elements + { + C 1; + H 1; + } +} diff --git a/tutorials/counterFlowFlame2D/constant/thermophysicalProperties b/tutorials/counterFlowFlame2D/constant/thermophysicalProperties new file mode 100644 index 000000000..be69e9b11 --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/thermophysicalProperties @@ -0,0 +1,41 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object thermophysicalProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +thermoType +{ + type canteraPsiThermo; + mixture reactingMixture; + transport sutherland; + thermo janaf; + energy sensibleEnthalpy; + equationOfState perfectGas; + specie specie; +} + +inertSpecie N2; + +//chemistryReader foamChemistryReader; +//foamChemistryFile "$FOAM_CASE/constant/reactionsGRI"; +//foamChemistryThermoFile "$FOAM_CASE/constant/thermo.compressibleGasGRI"; +chemistryReader canteraChemistryReader; +canteraChemistryFile "gri30.cti"; +canteraFileID "gri30"; +canteraTransportFile "$FOAM_CASE/constant/transportProperties"; +transportModel "mixtureAveraged"; + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/constant/transportProperties b/tutorials/counterFlowFlame2D/constant/transportProperties new file mode 100644 index 000000000..7cc162dbb --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/transportProperties @@ -0,0 +1,27 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object transportProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +".*" +{ + transport + { + As 1.67212e-06; + Ts 170.672; + } +} + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/constant/turbulenceProperties b/tutorials/counterFlowFlame2D/constant/turbulenceProperties new file mode 100644 index 000000000..6d46e8853 --- /dev/null +++ b/tutorials/counterFlowFlame2D/constant/turbulenceProperties @@ -0,0 +1,21 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "constant"; + object turbulenceProperties; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +simulationType laminar; + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/gri30.cti b/tutorials/counterFlowFlame2D/gri30.cti new file mode 100644 index 000000000..11c0038c3 --- /dev/null +++ b/tutorials/counterFlowFlame2D/gri30.cti @@ -0,0 +1,2120 @@ +# +# Generated from file gri30.inp +# by ck2cti on Mon Aug 25 09:52:57 2003 +# +# Transport data from file ../transport/gri30_tran.dat. + +units(length = "cm", time = "s", quantity = "mol", act_energy = "cal/mol") + + +ideal_gas(name = "gri30", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + +ideal_gas(name = "gri30_mix", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + transport = "Mix", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + +ideal_gas(name = "gri30_multi", + elements = " O H C N Ar ", + species = """ H2 H O O2 OH H2O HO2 H2O2 C CH + CH2 CH2(S) CH3 CH4 CO CO2 HCO CH2O CH2OH CH3O + CH3OH C2H C2H2 C2H3 C2H4 C2H5 C2H6 HCCO CH2CO HCCOH + N NH NH2 NH3 NNH NO NO2 N2O HNO CN + HCN H2CN HCNN HCNO HOCN HNCO NCO N2 AR C3H7 + C3H8 CH2CHO CH3CHO """, + reactions = "all", + transport = "Multi", + initial_state = state(temperature = 300.0, + pressure = OneAtm) ) + + + +#------------------------------------------------------------------------------- +# Species data +#------------------------------------------------------------------------------- + +species(name = "H2", + atoms = " H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.344331120E+00, 7.980520750E-03, + -1.947815100E-05, 2.015720940E-08, -7.376117610E-12, + -9.179351730E+02, 6.830102380E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.337279200E+00, -4.940247310E-05, + 4.994567780E-07, -1.795663940E-10, 2.002553760E-14, + -9.501589220E+02, -3.205023310E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.92, + well_depth = 38.00, + polar = 0.79, + rot_relax = 280.00), + note = "TPIS78" + ) + +species(name = "H", + atoms = " H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 7.053328190E-13, + -1.995919640E-15, 2.300816320E-18, -9.277323320E-22, + 2.547365990E+04, -4.466828530E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.500000010E+00, -2.308429730E-11, + 1.615619480E-14, -4.735152350E-18, 4.981973570E-22, + 2.547365990E+04, -4.466829140E-01] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.05, + well_depth = 145.00), + note = "L 7/88" + ) + +species(name = "O", + atoms = " O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.168267100E+00, -3.279318840E-03, + 6.643063960E-06, -6.128066240E-09, 2.112659710E-12, + 2.912225920E+04, 2.051933460E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.569420780E+00, -8.597411370E-05, + 4.194845890E-08, -1.001777990E-11, 1.228336910E-15, + 2.921757910E+04, 4.784338640E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 2.75, + well_depth = 80.00), + note = "L 1/90" + ) + +species(name = "O2", + atoms = " O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.782456360E+00, -2.996734160E-03, + 9.847302010E-06, -9.681295090E-09, 3.243728370E-12, + -1.063943560E+03, 3.657675730E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.282537840E+00, 1.483087540E-03, + -7.579666690E-07, 2.094705550E-10, -2.167177940E-14, + -1.088457720E+03, 5.453231290E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.458, + well_depth = 107.40, + polar = 1.60, + rot_relax = 3.80), + note = "TPIS89" + ) + +species(name = "OH", + atoms = " O:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.992015430E+00, -2.401317520E-03, + 4.617938410E-06, -3.881133330E-09, 1.364114700E-12, + 3.615080560E+03, -1.039254580E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.092887670E+00, 5.484297160E-04, + 1.265052280E-07, -8.794615560E-11, 1.174123760E-14, + 3.858657000E+03, 4.476696100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "RUS 78" + ) + +species(name = "H2O", + atoms = " H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198640560E+00, -2.036434100E-03, + 6.520402110E-06, -5.487970620E-09, 1.771978170E-12, + -3.029372670E+04, -8.490322080E-01] ), + NASA( [ 1000.00, 3500.00], [ 3.033992490E+00, 2.176918040E-03, + -1.640725180E-07, -9.704198700E-11, 1.682009920E-14, + -3.000429710E+04, 4.966770100E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.605, + well_depth = 572.40, + dipole = 1.844, + rot_relax = 4.00), + note = "L 8/89" + ) + +species(name = "HO2", + atoms = " H:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.301798010E+00, -4.749120510E-03, + 2.115828910E-05, -2.427638940E-08, 9.292251240E-12, + 2.948080400E+02, 3.716662450E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.017210900E+00, 2.239820130E-03, + -6.336581500E-07, 1.142463700E-10, -1.079085350E-14, + 1.118567130E+02, 3.785102150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.458, + well_depth = 107.40, + rot_relax = 1.00), + note = "L 5/89" + ) + +species(name = "H2O2", + atoms = " H:2 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.276112690E+00, -5.428224170E-04, + 1.673357010E-05, -2.157708130E-08, 8.624543630E-12, + -1.770258210E+04, 3.435050740E+00] ), + NASA( [ 1000.00, 3500.00], [ 4.165002850E+00, 4.908316940E-03, + -1.901392250E-06, 3.711859860E-10, -2.879083050E-14, + -1.786178770E+04, 2.916156620E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.458, + well_depth = 107.40, + rot_relax = 3.80), + note = "L 7/88" + ) + +species(name = "C", + atoms = " C:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.554239550E+00, -3.215377240E-04, + 7.337922450E-07, -7.322348890E-10, 2.665214460E-13, + 8.544388320E+04, 4.531308480E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.492668880E+00, 4.798892840E-05, + -7.243350200E-08, 3.742910290E-11, -4.872778930E-15, + 8.545129530E+04, 4.801503730E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.298, + well_depth = 71.40), + note = "L11/88" + ) + +species(name = "CH", + atoms = " C:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.489816650E+00, 3.238355410E-04, + -1.688990650E-06, 3.162173270E-09, -1.406090670E-12, + 7.079729340E+04, 2.084011080E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.878464730E+00, 9.709136810E-04, + 1.444456550E-07, -1.306878490E-10, 1.760793830E-14, + 7.101243640E+04, 5.484979990E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.75, + well_depth = 80.00), + note = "TPIS79" + ) + +species(name = "CH2", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.762678670E+00, 9.688721430E-04, + 2.794898410E-06, -3.850911530E-09, 1.687417190E-12, + 4.600404010E+04, 1.562531850E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.874101130E+00, 3.656392920E-03, + -1.408945970E-06, 2.601795490E-10, -1.877275670E-14, + 4.626360400E+04, 6.171193240E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) + +species(name = "CH2(S)", + atoms = " C:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.198604110E+00, -2.366614190E-03, + 8.232962200E-06, -6.688159810E-09, 1.943147370E-12, + 5.049681630E+04, -7.691189670E-01] ), + NASA( [ 1000.00, 3500.00], [ 2.292038420E+00, 4.655886370E-03, + -2.011919470E-06, 4.179060000E-10, -3.397163650E-14, + 5.092599970E+04, 8.626501690E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L S/93" + ) + +species(name = "CH3", + atoms = " C:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.673590400E+00, 2.010951750E-03, + 5.730218560E-06, -6.871174250E-09, 2.543857340E-12, + 1.644499880E+04, 1.604564330E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.285717720E+00, 7.239900370E-03, + -2.987143480E-06, 5.956846440E-10, -4.671543940E-14, + 1.677558430E+04, 8.480071790E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.80, + well_depth = 144.00), + note = "L11/89" + ) + +species(name = "CH4", + atoms = " C:1 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.149876130E+00, -1.367097880E-02, + 4.918005990E-05, -4.847430260E-08, 1.666939560E-11, + -1.024664760E+04, -4.641303760E+00] ), + NASA( [ 1000.00, 3500.00], [ 7.485149500E-02, 1.339094670E-02, + -5.732858090E-06, 1.222925350E-09, -1.018152300E-13, + -9.468344590E+03, 1.843731800E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.746, + well_depth = 141.40, + polar = 2.60, + rot_relax = 13.00), + note = "L 8/88" + ) + +species(name = "CO", + atoms = " C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.579533470E+00, -6.103536800E-04, + 1.016814330E-06, 9.070058840E-10, -9.044244990E-13, + -1.434408600E+04, 3.508409280E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.715185610E+00, 2.062527430E-03, + -9.988257710E-07, 2.300530080E-10, -2.036477160E-14, + -1.415187240E+04, 7.818687720E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.65, + well_depth = 98.10, + polar = 1.95, + rot_relax = 1.80), + note = "TPIS79" + ) + +species(name = "CO2", + atoms = " C:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.356773520E+00, 8.984596770E-03, + -7.123562690E-06, 2.459190220E-09, -1.436995480E-13, + -4.837196970E+04, 9.901052220E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.857460290E+00, 4.414370260E-03, + -2.214814040E-06, 5.234901880E-10, -4.720841640E-14, + -4.875916600E+04, 2.271638060E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.763, + well_depth = 244.00, + polar = 2.65, + rot_relax = 2.10), + note = "L 7/88" + ) + +species(name = "HCO", + atoms = " H:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.221185840E+00, -3.243925320E-03, + 1.377994460E-05, -1.331440930E-08, 4.337688650E-12, + 3.839564960E+03, 3.394372430E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.772174380E+00, 4.956955260E-03, + -2.484456130E-06, 5.891617780E-10, -5.335087110E-14, + 4.011918150E+03, 9.798344920E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00), + note = "L12/89" + ) + +species(name = "CH2O", + atoms = " H:2 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.793723150E+00, -9.908333690E-03, + 3.732200080E-05, -3.792852610E-08, 1.317726520E-11, + -1.430895670E+04, 6.028129000E-01] ), + NASA( [ 1000.00, 3500.00], [ 1.760690080E+00, 9.200000820E-03, + -4.422588130E-06, 1.006412120E-09, -8.838556400E-14, + -1.399583230E+04, 1.365632300E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.59, + well_depth = 498.00, + rot_relax = 2.00), + note = "L 8/88" + ) + +species(name = "CH2OH", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.863889180E+00, 5.596723040E-03, + 5.932717910E-06, -1.045320120E-08, 4.369672780E-12, + -3.193913670E+03, 5.473022430E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.692665690E+00, 8.645767970E-03, + -3.751011200E-06, 7.872346360E-10, -6.485542010E-14, + -3.242506270E+03, 5.810432150E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "GUNL93" + ) + +species(name = "CH3O", + atoms = " C:1 H:3 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.106204000E+00, 7.216595000E-03, + 5.338472000E-06, -7.377636000E-09, 2.075610000E-12, + 9.786011000E+02, 1.315217700E+01] ), + NASA( [ 1000.00, 3000.00], [ 3.770799000E+00, 7.871497000E-03, + -2.656384000E-06, 3.944431000E-10, -2.112616000E-14, + 1.278325200E+02, 2.929575000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.69, + well_depth = 417.00, + dipole = 1.70, + rot_relax = 2.00), + note = "121686" + ) + +species(name = "CH3OH", + atoms = " C:1 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 5.715395820E+00, -1.523091290E-02, + 6.524411550E-05, -7.108068890E-08, 2.613526980E-11, + -2.564276560E+04, -1.504098230E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.789707910E+00, 1.409382920E-02, + -6.365008350E-06, 1.381710850E-09, -1.170602200E-13, + -2.537487470E+04, 1.450236230E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.626, + well_depth = 481.80, + rot_relax = 1.00), + note = "L 8/88" + ) + +species(name = "C2H", + atoms = " C:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.889657330E+00, 1.340996110E-02, + -2.847695010E-05, 2.947910450E-08, -1.093315110E-11, + 6.683939320E+04, 6.222964380E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.167806520E+00, 4.752219020E-03, + -1.837870770E-06, 3.041902520E-10, -1.772327700E-14, + 6.712106500E+04, 6.635894750E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) + +species(name = "C2H2", + atoms = " C:2 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 8.086810940E-01, 2.336156290E-02, + -3.551718150E-05, 2.801524370E-08, -8.500729740E-12, + 2.642898070E+04, 1.393970510E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.147569640E+00, 5.961666640E-03, + -2.372948520E-06, 4.674121710E-10, -3.612352130E-14, + 2.593599920E+04, -1.230281210E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 2.50), + note = "L 1/91" + ) + +species(name = "C2H3", + atoms = " C:2 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.212466450E+00, 1.514791620E-03, + 2.592094120E-05, -3.576578470E-08, 1.471508730E-11, + 3.485984680E+04, 8.510540250E+00] ), + NASA( [ 1000.00, 3500.00], [ 3.016724000E+00, 1.033022920E-02, + -4.680823490E-06, 1.017632880E-09, -8.626070410E-14, + 3.461287390E+04, 7.787323780E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.10, + well_depth = 209.00, + rot_relax = 1.00), + note = "L 2/92" + ) + +species(name = "C2H4", + atoms = " C:2 H:4 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.959201480E+00, -7.570522470E-03, + 5.709902920E-05, -6.915887530E-08, 2.698843730E-11, + 5.089775930E+03, 4.097330960E+00] ), + NASA( [ 1000.00, 3500.00], [ 2.036111160E+00, 1.464541510E-02, + -6.710779150E-06, 1.472229230E-09, -1.257060610E-13, + 4.939886140E+03, 1.030536930E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.971, + well_depth = 280.80, + rot_relax = 1.50), + note = "L 1/91" + ) + +species(name = "C2H5", + atoms = " C:2 H:5 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.306465680E+00, -4.186588920E-03, + 4.971428070E-05, -5.991266060E-08, 2.305090040E-11, + 1.284162650E+04, 4.707209240E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.954656420E+00, 1.739727220E-02, + -7.982066680E-06, 1.752176890E-09, -1.496415760E-13, + 1.285752000E+04, 1.346243430E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.302, + well_depth = 252.30, + rot_relax = 1.50), + note = "L12/92" + ) + +species(name = "C2H6", + atoms = " C:2 H:6 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.291424920E+00, -5.501542700E-03, + 5.994382880E-05, -7.084662850E-08, 2.686857710E-11, + -1.152220550E+04, 2.666823160E+00] ), + NASA( [ 1000.00, 3500.00], [ 1.071881500E+00, 2.168526770E-02, + -1.002560670E-05, 2.214120010E-09, -1.900028900E-13, + -1.142639320E+04, 1.511561070E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.302, + well_depth = 252.30, + rot_relax = 1.50), + note = "L 8/88" + ) + +species(name = "HCCO", + atoms = " H:1 C:2 O:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.251721400E+00, 1.765502100E-02, + -2.372910100E-05, 1.727575900E-08, -5.066481100E-12, + 2.005944900E+04, 1.249041700E+01] ), + NASA( [ 1000.00, 4000.00], [ 5.628205800E+00, 4.085340100E-03, + -1.593454700E-06, 2.862605200E-10, -1.940783200E-14, + 1.932721500E+04, -3.930259500E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRIC91" + ) + +species(name = "CH2CO", + atoms = " C:2 H:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.135836300E+00, 1.811887210E-02, + -1.739474740E-05, 9.343975680E-09, -2.014576150E-12, + -7.042918040E+03, 1.221564800E+01] ), + NASA( [ 1000.00, 3500.00], [ 4.511297320E+00, 9.003597450E-03, + -4.169396350E-06, 9.233458820E-10, -7.948382010E-14, + -7.551053110E+03, 6.322472050E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 5/90" + ) + +species(name = "HCCOH", + atoms = " C:2 O:1 H:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.242373300E+00, 3.107220100E-02, + -5.086686400E-05, 4.313713100E-08, -1.401459400E-11, + 8.031614300E+03, 1.387431900E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.923829100E+00, 6.792360000E-03, + -2.565856400E-06, 4.498784100E-10, -2.994010100E-14, + 7.264626000E+03, -7.601774200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SRI91" + ) + +species(name = "N", + atoms = " N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + 5.610463700E+04, 4.193908700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.415942900E+00, 1.748906500E-04, + -1.190236900E-07, 3.022624500E-11, -2.036098200E-15, + 5.613377300E+04, 4.649609600E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.298, + well_depth = 71.40), + note = "L 6/88" + ) + +species(name = "NH", + atoms = " N:1 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.492908500E+00, 3.117919800E-04, + -1.489048400E-06, 2.481644200E-09, -1.035696700E-12, + 4.188062900E+04, 1.848327800E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.783692800E+00, 1.329843000E-03, + -4.247804700E-07, 7.834850100E-11, -5.504447000E-15, + 4.212084800E+04, 5.740779900E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 2.65, + well_depth = 80.00, + rot_relax = 4.00), + note = "And94" + ) + +species(name = "NH2", + atoms = " N:1 H:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.204002900E+00, -2.106138500E-03, + 7.106834800E-06, -5.611519700E-09, 1.644071700E-12, + 2.188591000E+04, -1.418424800E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.834742100E+00, 3.207308200E-03, + -9.339080400E-07, 1.370295300E-10, -7.920614400E-15, + 2.217195700E+04, 6.520416300E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.65, + well_depth = 80.00, + polar = 2.26, + rot_relax = 4.00), + note = "And89" + ) + +species(name = "NH3", + atoms = " N:1 H:3 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.286027400E+00, -4.660523000E-03, + 2.171851300E-05, -2.280888700E-08, 8.263804600E-12, + -6.741728500E+03, -6.253727700E-01] ), + NASA( [ 1000.00, 6000.00], [ 2.634452100E+00, 5.666256000E-03, + -1.727867600E-06, 2.386716100E-10, -1.257878600E-14, + -6.544695800E+03, 6.566292800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.92, + well_depth = 481.00, + dipole = 1.47, + rot_relax = 10.00), + note = "J 6/77" + ) + +species(name = "NNH", + atoms = " N:2 H:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.344692700E+00, -4.849707200E-03, + 2.005945900E-05, -2.172646400E-08, 7.946953900E-12, + 2.879197300E+04, 2.977941000E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.766754400E+00, 2.891508200E-03, + -1.041662000E-06, 1.684259400E-10, -1.009189600E-14, + 2.865069700E+04, 4.470506700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.798, + well_depth = 71.40, + rot_relax = 1.00), + note = "T07/93" + ) + +species(name = "NO", + atoms = " N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.218476300E+00, -4.638976000E-03, + 1.104102200E-05, -9.336135400E-09, 2.803577000E-12, + 9.844623000E+03, 2.280846400E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.260605600E+00, 1.191104300E-03, + -4.291704800E-07, 6.945766900E-11, -4.033609900E-15, + 9.920974600E+03, 6.369302700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.621, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "RUS 78" + ) + +species(name = "NO2", + atoms = " N:1 O:2 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.944031200E+00, -1.585429000E-03, + 1.665781200E-05, -2.047542600E-08, 7.835056400E-12, + 2.896617900E+03, 6.311991700E+00] ), + NASA( [ 1000.00, 6000.00], [ 4.884754200E+00, 2.172395600E-03, + -8.280690600E-07, 1.574751000E-10, -1.051089500E-14, + 2.316498300E+03, -1.174169500E-01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.50, + well_depth = 200.00, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "N2O", + atoms = " N:2 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.257150200E+00, 1.130472800E-02, + -1.367131900E-05, 9.681980600E-09, -2.930718200E-12, + 8.741774400E+03, 1.075799200E+01] ), + NASA( [ 1000.00, 6000.00], [ 4.823072900E+00, 2.627025100E-03, + -9.585087400E-07, 1.600071200E-10, -9.775230300E-15, + 8.073404800E+03, -2.201720700E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.828, + well_depth = 232.40, + rot_relax = 1.00), + note = "L 7/88" + ) + +species(name = "HNO", + atoms = " H:1 N:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.533491600E+00, -5.669617100E-03, + 1.847320700E-05, -1.713709400E-08, 5.545457300E-12, + 1.154829700E+04, 1.749841700E+00] ), + NASA( [ 1000.00, 6000.00], [ 2.979250900E+00, 3.494405900E-03, + -7.854977800E-07, 5.747959400E-11, -1.933591600E-16, + 1.175058200E+04, 8.606372800E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.492, + well_depth = 116.70, + rot_relax = 1.00), + note = "And93" + ) + +species(name = "CN", + atoms = " C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 3.612935100E+00, -9.555132700E-04, + 2.144297700E-06, -3.151632300E-10, -4.643035600E-13, + 5.170834000E+04, 3.980499500E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.745980500E+00, 4.345077500E-05, + 2.970598400E-07, -6.865180600E-11, 4.413417300E-15, + 5.153618800E+04, 2.786760100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.856, + well_depth = 75.00, + rot_relax = 1.00), + note = "HBH92" + ) + +species(name = "HCN", + atoms = " H:1 C:1 N:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.258988600E+00, 1.005117000E-02, + -1.335176300E-05, 1.009234900E-08, -3.008902800E-12, + 1.471263300E+04, 8.916441900E+00] ), + NASA( [ 1000.00, 6000.00], [ 3.802239200E+00, 3.146422800E-03, + -1.063218500E-06, 1.661975700E-10, -9.799757000E-15, + 1.440729200E+04, 1.575460100E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "GRI/98" + ) + +species(name = "H2CN", + atoms = " H:2 C:1 N:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.851661000E+00, 5.695233100E-03, + 1.071140000E-06, -1.622612000E-09, -2.351108100E-13, + 2.863782000E+04, 8.992751100E+00] ), + NASA( [ 1000.00, 4000.00], [ 5.209703000E+00, 2.969291100E-03, + -2.855589100E-07, -1.635550000E-10, 3.043258900E-14, + 2.767710900E+04, -4.444478000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.63, + well_depth = 569.00, + rot_relax = 1.00), + note = "41687" + ) + +species(name = "HCNN", + atoms = " C:1 N:2 H:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.524319400E+00, 1.596061900E-02, + -1.881635400E-05, 1.212554000E-08, -3.235737800E-12, + 5.426198400E+04, 1.167587000E+01] ), + NASA( [ 1000.00, 5000.00], [ 5.894636200E+00, 3.989595900E-03, + -1.598238000E-06, 2.924939500E-10, -2.009468600E-14, + 5.345294100E+04, -5.103050200E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 2.50, + well_depth = 150.00, + rot_relax = 1.00), + note = "SRI/94" + ) + +species(name = "HCNO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1382.00], [ 2.647279890E+00, 1.275053420E-02, + -1.047942360E-05, 4.414328360E-09, -7.575214660E-13, + 1.929902520E+04, 1.073329720E+01] ), + NASA( [ 1382.00, 5000.00], [ 6.598604560E+00, 3.027786260E-03, + -1.077043460E-06, 1.716665280E-10, -1.014393910E-14, + 1.796613390E+04, -1.033065990E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.828, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HOCN", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1368.00], [ 3.786049520E+00, 6.886679220E-03, + -3.214878640E-06, 5.171957670E-10, 1.193607880E-14, + -2.826984000E+03, 5.632921620E+00] ), + NASA( [ 1368.00, 5000.00], [ 5.897848850E+00, 3.167893930E-03, + -1.118010640E-06, 1.772431440E-10, -1.043391770E-14, + -3.706533310E+03, -6.181678250E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.828, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "HNCO", + atoms = " H:1 N:1 C:1 O:1 ", + thermo = ( + NASA( [ 300.00, 1478.00], [ 3.630963170E+00, 7.302823570E-03, + -2.280500030E-06, -6.612712980E-10, 3.622357520E-13, + -1.558736360E+04, 6.194577270E+00] ), + NASA( [ 1478.00, 5000.00], [ 6.223951340E+00, 3.178640040E-03, + -1.093787550E-06, 1.707351630E-10, -9.950219550E-15, + -1.665993440E+04, -8.382247410E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.828, + well_depth = 232.40, + rot_relax = 1.00), + note = "BDEA94" + ) + +species(name = "NCO", + atoms = " N:1 C:1 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 2.826930800E+00, 8.805168800E-03, + -8.386613400E-06, 4.801696400E-09, -1.331359500E-12, + 1.468247700E+04, 9.550464600E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.152184500E+00, 2.305176100E-03, + -8.803315300E-07, 1.478909800E-10, -9.097799600E-15, + 1.400412300E+04, -2.544266000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.828, + well_depth = 232.40, + rot_relax = 1.00), + note = "EA 93" + ) + +species(name = "N2", + atoms = " N:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.298677000E+00, 1.408240400E-03, + -3.963222000E-06, 5.641515000E-09, -2.444854000E-12, + -1.020899900E+03, 3.950372000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.926640000E+00, 1.487976800E-03, + -5.684760000E-07, 1.009703800E-10, -6.753351000E-15, + -9.227977000E+02, 5.980528000E+00] ) + ), + transport = gas_transport( + geom = "linear", + diam = 3.621, + well_depth = 97.53, + polar = 1.76, + rot_relax = 4.00), + note = "121286" + ) + +species(name = "AR", + atoms = " Ar:1 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ), + NASA( [ 1000.00, 5000.00], [ 2.500000000E+00, 0.000000000E+00, + 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, + -7.453750000E+02, 4.366000000E+00] ) + ), + transport = gas_transport( + geom = "atom", + diam = 3.33, + well_depth = 136.50), + note = "120186" + ) + +species(name = "C3H7", + atoms = " C:3 H:7 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 1.051551800E+00, 2.599198000E-02, + 2.380054000E-06, -1.960956900E-08, 9.373247000E-12, + 1.063186300E+04, 2.112255900E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.702698700E+00, 1.604420300E-02, + -5.283322000E-06, 7.629859000E-10, -3.939228400E-14, + 8.298433600E+03, -1.548018000E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.982, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 9/84" + ) + +species(name = "C3H8", + atoms = " C:3 H:8 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 9.335538100E-01, 2.642457900E-02, + 6.105972700E-06, -2.197749900E-08, 9.514925300E-12, + -1.395852000E+04, 1.920169100E+01] ), + NASA( [ 1000.00, 5000.00], [ 7.534136800E+00, 1.887223900E-02, + -6.271849100E-06, 9.147564900E-10, -4.783806900E-14, + -1.646751600E+04, -1.789234900E+01] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 4.982, + well_depth = 266.80, + rot_relax = 1.00), + note = "L 4/85" + ) + +species(name = "CH2CHO", + atoms = " O:1 H:3 C:2 ", + thermo = ( + NASA( [ 300.00, 1000.00], [ 3.409062000E+00, 1.073857400E-02, + 1.891492000E-06, -7.158583000E-09, 2.867385000E-12, + 1.521476600E+03, 9.558290000E+00] ), + NASA( [ 1000.00, 5000.00], [ 5.975670000E+00, 8.130591000E-03, + -2.743624000E-06, 4.070304000E-10, -2.176017000E-14, + 4.903218000E+02, -5.045251000E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "SAND86" + ) + +species(name = "CH3CHO", + atoms = " C:2 H:4 O:1 ", + thermo = ( + NASA( [ 200.00, 1000.00], [ 4.729459500E+00, -3.193285800E-03, + 4.753492100E-05, -5.745861100E-08, 2.193111200E-11, + -2.157287800E+04, 4.103015900E+00] ), + NASA( [ 1000.00, 6000.00], [ 5.404110800E+00, 1.172305900E-02, + -4.226313700E-06, 6.837245100E-10, -4.098486300E-14, + -2.259312200E+04, -3.480791700E+00] ) + ), + transport = gas_transport( + geom = "nonlinear", + diam = 3.97, + well_depth = 436.00, + rot_relax = 2.00), + note = "L 8/88" + ) + + + +#------------------------------------------------------------------------------- +# Reaction data +#------------------------------------------------------------------------------- + +# Reaction 1 +three_body_reaction( "2 O + M <=> O2 + M", [1.20000E+17, -1, 0], + efficiencies = " AR:0.83 C2H6:3 CH4:2 CO:1.75 CO2:3.6 H2:2.4 H2O:15.4 ") + +# Reaction 2 +three_body_reaction( "O + H + M <=> OH + M", [5.00000E+17, -1, 0], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 3 +reaction( "O + H2 <=> H + OH", [3.87000E+04, 2.7, 6260]) + +# Reaction 4 +reaction( "O + HO2 <=> OH + O2", [2.00000E+13, 0, 0]) + +# Reaction 5 +reaction( "O + H2O2 <=> OH + HO2", [9.63000E+06, 2, 4000]) + +# Reaction 6 +reaction( "O + CH <=> H + CO", [5.70000E+13, 0, 0]) + +# Reaction 7 +reaction( "O + CH2 <=> H + HCO", [8.00000E+13, 0, 0]) + +# Reaction 8 +reaction( "O + CH2(S) <=> H2 + CO", [1.50000E+13, 0, 0]) + +# Reaction 9 +reaction( "O + CH2(S) <=> H + HCO", [1.50000E+13, 0, 0]) + +# Reaction 10 +reaction( "O + CH3 <=> H + CH2O", [5.06000E+13, 0, 0]) + +# Reaction 11 +reaction( "O + CH4 <=> OH + CH3", [1.02000E+09, 1.5, 8600]) + +# Reaction 12 +falloff_reaction( "O + CO (+ M) <=> CO2 (+ M)", + kf = [1.80000E+10, 0, 2385], + kf0 = [6.02000E+14, 0, 3000], + efficiencies = " AR:0.5 C2H6:3 CH4:2 CO:1.5 CO2:3.5 H2:2 H2O:6 O2:6 ") + +# Reaction 13 +reaction( "O + HCO <=> OH + CO", [3.00000E+13, 0, 0]) + +# Reaction 14 +reaction( "O + HCO <=> H + CO2", [3.00000E+13, 0, 0]) + +# Reaction 15 +reaction( "O + CH2O <=> OH + HCO", [3.90000E+13, 0, 3540]) + +# Reaction 16 +reaction( "O + CH2OH <=> OH + CH2O", [1.00000E+13, 0, 0]) + +# Reaction 17 +reaction( "O + CH3O <=> OH + CH2O", [1.00000E+13, 0, 0]) + +# Reaction 18 +reaction( "O + CH3OH <=> OH + CH2OH", [3.88000E+05, 2.5, 3100]) + +# Reaction 19 +reaction( "O + CH3OH <=> OH + CH3O", [1.30000E+05, 2.5, 5000]) + +# Reaction 20 +reaction( "O + C2H <=> CH + CO", [5.00000E+13, 0, 0]) + +# Reaction 21 +reaction( "O + C2H2 <=> H + HCCO", [1.35000E+07, 2, 1900]) + +# Reaction 22 +reaction( "O + C2H2 <=> OH + C2H", [4.60000E+19, -1.41, 28950]) + +# Reaction 23 +reaction( "O + C2H2 <=> CO + CH2", [6.94000E+06, 2, 1900]) + +# Reaction 24 +reaction( "O + C2H3 <=> H + CH2CO", [3.00000E+13, 0, 0]) + +# Reaction 25 +reaction( "O + C2H4 <=> CH3 + HCO", [1.25000E+07, 1.83, 220]) + +# Reaction 26 +reaction( "O + C2H5 <=> CH3 + CH2O", [2.24000E+13, 0, 0]) + +# Reaction 27 +reaction( "O + C2H6 <=> OH + C2H5", [8.98000E+07, 1.92, 5690]) + +# Reaction 28 +reaction( "O + HCCO <=> H + 2 CO", [1.00000E+14, 0, 0]) + +# Reaction 29 +reaction( "O + CH2CO <=> OH + HCCO", [1.00000E+13, 0, 8000]) + +# Reaction 30 +reaction( "O + CH2CO <=> CH2 + CO2", [1.75000E+12, 0, 1350]) + +# Reaction 31 +reaction( "O2 + CO <=> O + CO2", [2.50000E+12, 0, 47800]) + +# Reaction 32 +reaction( "O2 + CH2O <=> HO2 + HCO", [1.00000E+14, 0, 40000]) + +# Reaction 33 +three_body_reaction( "H + O2 + M <=> HO2 + M", [2.80000E+18, -0.86, 0], + efficiencies = " AR:0 C2H6:1.5 CO:0.75 CO2:1.5 H2O:0 N2:0 O2:0 ") + +# Reaction 34 +reaction( "H + 2 O2 <=> HO2 + O2", [2.08000E+19, -1.24, 0]) + +# Reaction 35 +reaction( "H + O2 + H2O <=> HO2 + H2O", [1.12600E+19, -0.76, 0]) + +# Reaction 36 +reaction( "H + O2 + N2 <=> HO2 + N2", [2.60000E+19, -1.24, 0]) + +# Reaction 37 +reaction( "H + O2 + AR <=> HO2 + AR", [7.00000E+17, -0.8, 0]) + +# Reaction 38 +reaction( "H + O2 <=> O + OH", [2.65000E+16, -0.6707, 17041]) + +# Reaction 39 +three_body_reaction( "2 H + M <=> H2 + M", [1.00000E+18, -1, 0], + efficiencies = " AR:0.63 C2H6:3 CH4:2 CO2:0 H2:0 H2O:0 ") + +# Reaction 40 +reaction( "2 H + H2 <=> 2 H2", [9.00000E+16, -0.6, 0]) + +# Reaction 41 +reaction( "2 H + H2O <=> H2 + H2O", [6.00000E+19, -1.25, 0]) + +# Reaction 42 +reaction( "2 H + CO2 <=> H2 + CO2", [5.50000E+20, -2, 0]) + +# Reaction 43 +three_body_reaction( "H + OH + M <=> H2O + M", [2.20000E+22, -2, 0], + efficiencies = " AR:0.38 C2H6:3 CH4:2 H2:0.73 H2O:3.65 ") + +# Reaction 44 +reaction( "H + HO2 <=> O + H2O", [3.97000E+12, 0, 671]) + +# Reaction 45 +reaction( "H + HO2 <=> O2 + H2", [4.48000E+13, 0, 1068]) + +# Reaction 46 +reaction( "H + HO2 <=> 2 OH", [8.40000E+13, 0, 635]) + +# Reaction 47 +reaction( "H + H2O2 <=> HO2 + H2", [1.21000E+07, 2, 5200]) + +# Reaction 48 +reaction( "H + H2O2 <=> OH + H2O", [1.00000E+13, 0, 3600]) + +# Reaction 49 +reaction( "H + CH <=> C + H2", [1.65000E+14, 0, 0]) + +# Reaction 50 +falloff_reaction( "H + CH2 (+ M) <=> CH3 (+ M)", + kf = [6.00000E+14, 0, 0], + kf0 = [1.04000E+26, -2.76, 1600], + falloff = Troe(A = 0.562, T3 = 91, T1 = 5836, T2 = 8552), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 51 +reaction( "H + CH2(S) <=> CH + H2", [3.00000E+13, 0, 0]) + +# Reaction 52 +falloff_reaction( "H + CH3 (+ M) <=> CH4 (+ M)", + kf = [1.39000E+16, -0.534, 536], + kf0 = [2.62000E+33, -4.76, 2440], + falloff = Troe(A = 0.783, T3 = 74, T1 = 2941, T2 = 6964), + efficiencies = " AR:0.7 C2H6:3 CH4:3 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 53 +reaction( "H + CH4 <=> CH3 + H2", [6.60000E+08, 1.62, 10840]) + +# Reaction 54 +falloff_reaction( "H + HCO (+ M) <=> CH2O (+ M)", + kf = [1.09000E+12, 0.48, -260], + kf0 = [2.47000E+24, -2.57, 425], + falloff = Troe(A = 0.7824, T3 = 271, T1 = 2755, T2 = 6570), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 55 +reaction( "H + HCO <=> H2 + CO", [7.34000E+13, 0, 0]) + +# Reaction 56 +falloff_reaction( "H + CH2O (+ M) <=> CH2OH (+ M)", + kf = [5.40000E+11, 0.454, 3600], + kf0 = [1.27000E+32, -4.82, 6530], + falloff = Troe(A = 0.7187, T3 = 103, T1 = 1291, T2 = 4160), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 57 +falloff_reaction( "H + CH2O (+ M) <=> CH3O (+ M)", + kf = [5.40000E+11, 0.454, 2600], + kf0 = [2.20000E+30, -4.8, 5560], + falloff = Troe(A = 0.758, T3 = 94, T1 = 1555, T2 = 4200), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 58 +reaction( "H + CH2O <=> HCO + H2", [5.74000E+07, 1.9, 2742]) + +# Reaction 59 +falloff_reaction( "H + CH2OH (+ M) <=> CH3OH (+ M)", + kf = [1.05500E+12, 0.5, 86], + kf0 = [4.36000E+31, -4.65, 5080], + falloff = Troe(A = 0.6, T3 = 100, T1 = 90000, T2 = 10000), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 60 +reaction( "H + CH2OH <=> H2 + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 61 +reaction( "H + CH2OH <=> OH + CH3", [1.65000E+11, 0.65, -284]) + +# Reaction 62 +reaction( "H + CH2OH <=> CH2(S) + H2O", [3.28000E+13, -0.09, 610]) + +# Reaction 63 +falloff_reaction( "H + CH3O (+ M) <=> CH3OH (+ M)", + kf = [2.43000E+12, 0.515, 50], + kf0 = [4.66000E+41, -7.44, 14080], + falloff = Troe(A = 0.7, T3 = 100, T1 = 90000, T2 = 10000), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 64 +reaction( "H + CH3O <=> H + CH2OH", [4.15000E+07, 1.63, 1924]) + +# Reaction 65 +reaction( "H + CH3O <=> H2 + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 66 +reaction( "H + CH3O <=> OH + CH3", [1.50000E+12, 0.5, -110]) + +# Reaction 67 +reaction( "H + CH3O <=> CH2(S) + H2O", [2.62000E+14, -0.23, 1070]) + +# Reaction 68 +reaction( "H + CH3OH <=> CH2OH + H2", [1.70000E+07, 2.1, 4870]) + +# Reaction 69 +reaction( "H + CH3OH <=> CH3O + H2", [4.20000E+06, 2.1, 4870]) + +# Reaction 70 +falloff_reaction( "H + C2H (+ M) <=> C2H2 (+ M)", + kf = [1.00000E+17, -1, 0], + kf0 = [3.75000E+33, -4.8, 1900], + falloff = Troe(A = 0.6464, T3 = 132, T1 = 1315, T2 = 5566), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 71 +falloff_reaction( "H + C2H2 (+ M) <=> C2H3 (+ M)", + kf = [5.60000E+12, 0, 2400], + kf0 = [3.80000E+40, -7.27, 7220], + falloff = Troe(A = 0.7507, T3 = 98.5, T1 = 1302, T2 = 4167), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 72 +falloff_reaction( "H + C2H3 (+ M) <=> C2H4 (+ M)", + kf = [6.08000E+12, 0.27, 280], + kf0 = [1.40000E+30, -3.86, 3320], + falloff = Troe(A = 0.782, T3 = 207.5, T1 = 2663, T2 = 6095), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 73 +reaction( "H + C2H3 <=> H2 + C2H2", [3.00000E+13, 0, 0]) + +# Reaction 74 +falloff_reaction( "H + C2H4 (+ M) <=> C2H5 (+ M)", + kf = [5.40000E+11, 0.454, 1820], + kf0 = [6.00000E+41, -7.62, 6970], + falloff = Troe(A = 0.9753, T3 = 210, T1 = 984, T2 = 4374), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 75 +reaction( "H + C2H4 <=> C2H3 + H2", [1.32500E+06, 2.53, 12240]) + +# Reaction 76 +falloff_reaction( "H + C2H5 (+ M) <=> C2H6 (+ M)", + kf = [5.21000E+17, -0.99, 1580], + kf0 = [1.99000E+41, -7.08, 6685], + falloff = Troe(A = 0.8422, T3 = 125, T1 = 2219, T2 = 6882), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 77 +reaction( "H + C2H5 <=> H2 + C2H4", [2.00000E+12, 0, 0]) + +# Reaction 78 +reaction( "H + C2H6 <=> C2H5 + H2", [1.15000E+08, 1.9, 7530]) + +# Reaction 79 +reaction( "H + HCCO <=> CH2(S) + CO", [1.00000E+14, 0, 0]) + +# Reaction 80 +reaction( "H + CH2CO <=> HCCO + H2", [5.00000E+13, 0, 8000]) + +# Reaction 81 +reaction( "H + CH2CO <=> CH3 + CO", [1.13000E+13, 0, 3428]) + +# Reaction 82 +reaction( "H + HCCOH <=> H + CH2CO", [1.00000E+13, 0, 0]) + +# Reaction 83 +falloff_reaction( "H2 + CO (+ M) <=> CH2O (+ M)", + kf = [4.30000E+07, 1.5, 79600], + kf0 = [5.07000E+27, -3.42, 84350], + falloff = Troe(A = 0.932, T3 = 197, T1 = 1540, T2 = 10300), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 84 +reaction( "OH + H2 <=> H + H2O", [2.16000E+08, 1.51, 3430]) + +# Reaction 85 +falloff_reaction( "2 OH (+ M) <=> H2O2 (+ M)", + kf = [7.40000E+13, -0.37, 0], + kf0 = [2.30000E+18, -0.9, -1700], + falloff = Troe(A = 0.7346, T3 = 94, T1 = 1756, T2 = 5182), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 86 +reaction( "2 OH <=> O + H2O", [3.57000E+04, 2.4, -2110]) + +# Reaction 87 +reaction( "OH + HO2 <=> O2 + H2O", [1.45000E+13, 0, -500], + options = 'duplicate') + +# Reaction 88 +reaction( "OH + H2O2 <=> HO2 + H2O", [2.00000E+12, 0, 427], + options = 'duplicate') + +# Reaction 89 +reaction( "OH + H2O2 <=> HO2 + H2O", [1.70000E+18, 0, 29410], + options = 'duplicate') + +# Reaction 90 +reaction( "OH + C <=> H + CO", [5.00000E+13, 0, 0]) + +# Reaction 91 +reaction( "OH + CH <=> H + HCO", [3.00000E+13, 0, 0]) + +# Reaction 92 +reaction( "OH + CH2 <=> H + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 93 +reaction( "OH + CH2 <=> CH + H2O", [1.13000E+07, 2, 3000]) + +# Reaction 94 +reaction( "OH + CH2(S) <=> H + CH2O", [3.00000E+13, 0, 0]) + +# Reaction 95 +falloff_reaction( "OH + CH3 (+ M) <=> CH3OH (+ M)", + kf = [2.79000E+18, -1.43, 1330], + kf0 = [4.00000E+36, -5.92, 3140], + falloff = Troe(A = 0.412, T3 = 195, T1 = 5900, T2 = 6394), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 96 +reaction( "OH + CH3 <=> CH2 + H2O", [5.60000E+07, 1.6, 5420]) + +# Reaction 97 +reaction( "OH + CH3 <=> CH2(S) + H2O", [6.44000E+17, -1.34, 1417]) + +# Reaction 98 +reaction( "OH + CH4 <=> CH3 + H2O", [1.00000E+08, 1.6, 3120]) + +# Reaction 99 +reaction( "OH + CO <=> H + CO2", [4.76000E+07, 1.228, 70]) + +# Reaction 100 +reaction( "OH + HCO <=> H2O + CO", [5.00000E+13, 0, 0]) + +# Reaction 101 +reaction( "OH + CH2O <=> HCO + H2O", [3.43000E+09, 1.18, -447]) + +# Reaction 102 +reaction( "OH + CH2OH <=> H2O + CH2O", [5.00000E+12, 0, 0]) + +# Reaction 103 +reaction( "OH + CH3O <=> H2O + CH2O", [5.00000E+12, 0, 0]) + +# Reaction 104 +reaction( "OH + CH3OH <=> CH2OH + H2O", [1.44000E+06, 2, -840]) + +# Reaction 105 +reaction( "OH + CH3OH <=> CH3O + H2O", [6.30000E+06, 2, 1500]) + +# Reaction 106 +reaction( "OH + C2H <=> H + HCCO", [2.00000E+13, 0, 0]) + +# Reaction 107 +reaction( "OH + C2H2 <=> H + CH2CO", [2.18000E-04, 4.5, -1000]) + +# Reaction 108 +reaction( "OH + C2H2 <=> H + HCCOH", [5.04000E+05, 2.3, 13500]) + +# Reaction 109 +reaction( "OH + C2H2 <=> C2H + H2O", [3.37000E+07, 2, 14000]) + +# Reaction 110 +reaction( "OH + C2H2 <=> CH3 + CO", [4.83000E-04, 4, -2000]) + +# Reaction 111 +reaction( "OH + C2H3 <=> H2O + C2H2", [5.00000E+12, 0, 0]) + +# Reaction 112 +reaction( "OH + C2H4 <=> C2H3 + H2O", [3.60000E+06, 2, 2500]) + +# Reaction 113 +reaction( "OH + C2H6 <=> C2H5 + H2O", [3.54000E+06, 2.12, 870]) + +# Reaction 114 +reaction( "OH + CH2CO <=> HCCO + H2O", [7.50000E+12, 0, 2000]) + +# Reaction 115 +reaction( "2 HO2 <=> O2 + H2O2", [1.30000E+11, 0, -1630], + options = 'duplicate') + +# Reaction 116 +reaction( "2 HO2 <=> O2 + H2O2", [4.20000E+14, 0, 12000], + options = 'duplicate') + +# Reaction 117 +reaction( "HO2 + CH2 <=> OH + CH2O", [2.00000E+13, 0, 0]) + +# Reaction 118 +reaction( "HO2 + CH3 <=> O2 + CH4", [1.00000E+12, 0, 0]) + +# Reaction 119 +reaction( "HO2 + CH3 <=> OH + CH3O", [3.78000E+13, 0, 0]) + +# Reaction 120 +reaction( "HO2 + CO <=> OH + CO2", [1.50000E+14, 0, 23600]) + +# Reaction 121 +reaction( "HO2 + CH2O <=> HCO + H2O2", [5.60000E+06, 2, 12000]) + +# Reaction 122 +reaction( "C + O2 <=> O + CO", [5.80000E+13, 0, 576]) + +# Reaction 123 +reaction( "C + CH2 <=> H + C2H", [5.00000E+13, 0, 0]) + +# Reaction 124 +reaction( "C + CH3 <=> H + C2H2", [5.00000E+13, 0, 0]) + +# Reaction 125 +reaction( "CH + O2 <=> O + HCO", [6.71000E+13, 0, 0]) + +# Reaction 126 +reaction( "CH + H2 <=> H + CH2", [1.08000E+14, 0, 3110]) + +# Reaction 127 +reaction( "CH + H2O <=> H + CH2O", [5.71000E+12, 0, -755]) + +# Reaction 128 +reaction( "CH + CH2 <=> H + C2H2", [4.00000E+13, 0, 0]) + +# Reaction 129 +reaction( "CH + CH3 <=> H + C2H3", [3.00000E+13, 0, 0]) + +# Reaction 130 +reaction( "CH + CH4 <=> H + C2H4", [6.00000E+13, 0, 0]) + +# Reaction 131 +falloff_reaction( "CH + CO (+ M) <=> HCCO (+ M)", + kf = [5.00000E+13, 0, 0], + kf0 = [2.69000E+28, -3.74, 1936], + falloff = Troe(A = 0.5757, T3 = 237, T1 = 1652, T2 = 5069), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 132 +reaction( "CH + CO2 <=> HCO + CO", [1.90000E+14, 0, 15792]) + +# Reaction 133 +reaction( "CH + CH2O <=> H + CH2CO", [9.46000E+13, 0, -515]) + +# Reaction 134 +reaction( "CH + HCCO <=> CO + C2H2", [5.00000E+13, 0, 0]) + +# Reaction 135 +reaction( "CH2 + O2 => OH + H + CO", [5.00000E+12, 0, 1500]) + +# Reaction 136 +reaction( "CH2 + H2 <=> H + CH3", [5.00000E+05, 2, 7230]) + +# Reaction 137 +reaction( "2 CH2 <=> H2 + C2H2", [1.60000E+15, 0, 11944]) + +# Reaction 138 +reaction( "CH2 + CH3 <=> H + C2H4", [4.00000E+13, 0, 0]) + +# Reaction 139 +reaction( "CH2 + CH4 <=> 2 CH3", [2.46000E+06, 2, 8270]) + +# Reaction 140 +falloff_reaction( "CH2 + CO (+ M) <=> CH2CO (+ M)", + kf = [8.10000E+11, 0.5, 4510], + kf0 = [2.69000E+33, -5.11, 7095], + falloff = Troe(A = 0.5907, T3 = 275, T1 = 1226, T2 = 5185), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 141 +reaction( "CH2 + HCCO <=> C2H3 + CO", [3.00000E+13, 0, 0]) + +# Reaction 142 +reaction( "CH2(S) + N2 <=> CH2 + N2", [1.50000E+13, 0, 600]) + +# Reaction 143 +reaction( "CH2(S) + AR <=> CH2 + AR", [9.00000E+12, 0, 600]) + +# Reaction 144 +reaction( "CH2(S) + O2 <=> H + OH + CO", [2.80000E+13, 0, 0]) + +# Reaction 145 +reaction( "CH2(S) + O2 <=> CO + H2O", [1.20000E+13, 0, 0]) + +# Reaction 146 +reaction( "CH2(S) + H2 <=> CH3 + H", [7.00000E+13, 0, 0]) + +# Reaction 147 +falloff_reaction( "CH2(S) + H2O (+ M) <=> CH3OH (+ M)", + kf = [4.82000E+17, -1.16, 1145], + kf0 = [1.88000E+38, -6.36, 5040], + falloff = Troe(A = 0.6027, T3 = 208, T1 = 3922, T2 = 10180), + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 148 +reaction( "CH2(S) + H2O <=> CH2 + H2O", [3.00000E+13, 0, 0]) + +# Reaction 149 +reaction( "CH2(S) + CH3 <=> H + C2H4", [1.20000E+13, 0, -570]) + +# Reaction 150 +reaction( "CH2(S) + CH4 <=> 2 CH3", [1.60000E+13, 0, -570]) + +# Reaction 151 +reaction( "CH2(S) + CO <=> CH2 + CO", [9.00000E+12, 0, 0]) + +# Reaction 152 +reaction( "CH2(S) + CO2 <=> CH2 + CO2", [7.00000E+12, 0, 0]) + +# Reaction 153 +reaction( "CH2(S) + CO2 <=> CO + CH2O", [1.40000E+13, 0, 0]) + +# Reaction 154 +reaction( "CH2(S) + C2H6 <=> CH3 + C2H5", [4.00000E+13, 0, -550]) + +# Reaction 155 +reaction( "CH3 + O2 <=> O + CH3O", [3.56000E+13, 0, 30480]) + +# Reaction 156 +reaction( "CH3 + O2 <=> OH + CH2O", [2.31000E+12, 0, 20315]) + +# Reaction 157 +reaction( "CH3 + H2O2 <=> HO2 + CH4", [2.45000E+04, 2.47, 5180]) + +# Reaction 158 +falloff_reaction( "2 CH3 (+ M) <=> C2H6 (+ M)", + kf = [6.77000E+16, -1.18, 654], + kf0 = [3.40000E+41, -7.03, 2762], + falloff = Troe(A = 0.619, T3 = 73.2, T1 = 1180, T2 = 9999), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 159 +reaction( "2 CH3 <=> H + C2H5", [6.84000E+12, 0.1, 10600]) + +# Reaction 160 +reaction( "CH3 + HCO <=> CH4 + CO", [2.64800E+13, 0, 0]) + +# Reaction 161 +reaction( "CH3 + CH2O <=> HCO + CH4", [3.32000E+03, 2.81, 5860]) + +# Reaction 162 +reaction( "CH3 + CH3OH <=> CH2OH + CH4", [3.00000E+07, 1.5, 9940]) + +# Reaction 163 +reaction( "CH3 + CH3OH <=> CH3O + CH4", [1.00000E+07, 1.5, 9940]) + +# Reaction 164 +reaction( "CH3 + C2H4 <=> C2H3 + CH4", [2.27000E+05, 2, 9200]) + +# Reaction 165 +reaction( "CH3 + C2H6 <=> C2H5 + CH4", [6.14000E+06, 1.74, 10450]) + +# Reaction 166 +reaction( "HCO + H2O <=> H + CO + H2O", [1.50000E+18, -1, 17000]) + +# Reaction 167 +three_body_reaction( "HCO + M <=> H + CO + M", [1.87000E+17, -1, 17000], + efficiencies = " C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:0 ") + +# Reaction 168 +reaction( "HCO + O2 <=> HO2 + CO", [1.34500E+13, 0, 400]) + +# Reaction 169 +reaction( "CH2OH + O2 <=> HO2 + CH2O", [1.80000E+13, 0, 900]) + +# Reaction 170 +reaction( "CH3O + O2 <=> HO2 + CH2O", [4.28000E-13, 7.6, -3530]) + +# Reaction 171 +reaction( "C2H + O2 <=> HCO + CO", [1.00000E+13, 0, -755]) + +# Reaction 172 +reaction( "C2H + H2 <=> H + C2H2", [5.68000E+10, 0.9, 1993]) + +# Reaction 173 +reaction( "C2H3 + O2 <=> HCO + CH2O", [4.58000E+16, -1.39, 1015]) + +# Reaction 174 +falloff_reaction( "C2H4 (+ M) <=> H2 + C2H2 (+ M)", + kf = [8.00000E+12, 0.44, 86770], + kf0 = [1.58000E+51, -9.3, 97800], + falloff = Troe(A = 0.7345, T3 = 180, T1 = 1035, T2 = 5417), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 175 +reaction( "C2H5 + O2 <=> HO2 + C2H4", [8.40000E+11, 0, 3875]) + +# Reaction 176 +reaction( "HCCO + O2 <=> OH + 2 CO", [3.20000E+12, 0, 854]) + +# Reaction 177 +reaction( "2 HCCO <=> 2 CO + C2H2", [1.00000E+13, 0, 0]) + +# Reaction 178 +reaction( "N + NO <=> N2 + O", [2.70000E+13, 0, 355]) + +# Reaction 179 +reaction( "N + O2 <=> NO + O", [9.00000E+09, 1, 6500]) + +# Reaction 180 +reaction( "N + OH <=> NO + H", [3.36000E+13, 0, 385]) + +# Reaction 181 +reaction( "N2O + O <=> N2 + O2", [1.40000E+12, 0, 10810]) + +# Reaction 182 +reaction( "N2O + O <=> 2 NO", [2.90000E+13, 0, 23150]) + +# Reaction 183 +reaction( "N2O + H <=> N2 + OH", [3.87000E+14, 0, 18880]) + +# Reaction 184 +reaction( "N2O + OH <=> N2 + HO2", [2.00000E+12, 0, 21060]) + +# Reaction 185 +falloff_reaction( "N2O (+ M) <=> N2 + O (+ M)", + kf = [7.91000E+10, 0, 56020], + kf0 = [6.37000E+14, 0, 56640], + efficiencies = " AR:0.625 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 186 +reaction( "HO2 + NO <=> NO2 + OH", [2.11000E+12, 0, -480]) + +# Reaction 187 +three_body_reaction( "NO + O + M <=> NO2 + M", [1.06000E+20, -1.41, 0], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 188 +reaction( "NO2 + O <=> NO + O2", [3.90000E+12, 0, -240]) + +# Reaction 189 +reaction( "NO2 + H <=> NO + OH", [1.32000E+14, 0, 360]) + +# Reaction 190 +reaction( "NH + O <=> NO + H", [4.00000E+13, 0, 0]) + +# Reaction 191 +reaction( "NH + H <=> N + H2", [3.20000E+13, 0, 330]) + +# Reaction 192 +reaction( "NH + OH <=> HNO + H", [2.00000E+13, 0, 0]) + +# Reaction 193 +reaction( "NH + OH <=> N + H2O", [2.00000E+09, 1.2, 0]) + +# Reaction 194 +reaction( "NH + O2 <=> HNO + O", [4.61000E+05, 2, 6500]) + +# Reaction 195 +reaction( "NH + O2 <=> NO + OH", [1.28000E+06, 1.5, 100]) + +# Reaction 196 +reaction( "NH + N <=> N2 + H", [1.50000E+13, 0, 0]) + +# Reaction 197 +reaction( "NH + H2O <=> HNO + H2", [2.00000E+13, 0, 13850]) + +# Reaction 198 +reaction( "NH + NO <=> N2 + OH", [2.16000E+13, -0.23, 0]) + +# Reaction 199 +reaction( "NH + NO <=> N2O + H", [3.65000E+14, -0.45, 0]) + +# Reaction 200 +reaction( "NH2 + O <=> OH + NH", [3.00000E+12, 0, 0]) + +# Reaction 201 +reaction( "NH2 + O <=> H + HNO", [3.90000E+13, 0, 0]) + +# Reaction 202 +reaction( "NH2 + H <=> NH + H2", [4.00000E+13, 0, 3650]) + +# Reaction 203 +reaction( "NH2 + OH <=> NH + H2O", [9.00000E+07, 1.5, -460]) + +# Reaction 204 +reaction( "NNH <=> N2 + H", [3.30000E+08, 0, 0]) + +# Reaction 205 +three_body_reaction( "NNH + M <=> N2 + H + M", [1.30000E+14, -0.11, 4980], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 206 +reaction( "NNH + O2 <=> HO2 + N2", [5.00000E+12, 0, 0]) + +# Reaction 207 +reaction( "NNH + O <=> OH + N2", [2.50000E+13, 0, 0]) + +# Reaction 208 +reaction( "NNH + O <=> NH + NO", [7.00000E+13, 0, 0]) + +# Reaction 209 +reaction( "NNH + H <=> H2 + N2", [5.00000E+13, 0, 0]) + +# Reaction 210 +reaction( "NNH + OH <=> H2O + N2", [2.00000E+13, 0, 0]) + +# Reaction 211 +reaction( "NNH + CH3 <=> CH4 + N2", [2.50000E+13, 0, 0]) + +# Reaction 212 +three_body_reaction( "H + NO + M <=> HNO + M", [4.48000E+19, -1.32, 740], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 213 +reaction( "HNO + O <=> NO + OH", [2.50000E+13, 0, 0]) + +# Reaction 214 +reaction( "HNO + H <=> H2 + NO", [9.00000E+11, 0.72, 660]) + +# Reaction 215 +reaction( "HNO + OH <=> NO + H2O", [1.30000E+07, 1.9, -950]) + +# Reaction 216 +reaction( "HNO + O2 <=> HO2 + NO", [1.00000E+13, 0, 13000]) + +# Reaction 217 +reaction( "CN + O <=> CO + N", [7.70000E+13, 0, 0]) + +# Reaction 218 +reaction( "CN + OH <=> NCO + H", [4.00000E+13, 0, 0]) + +# Reaction 219 +reaction( "CN + H2O <=> HCN + OH", [8.00000E+12, 0, 7460]) + +# Reaction 220 +reaction( "CN + O2 <=> NCO + O", [6.14000E+12, 0, -440]) + +# Reaction 221 +reaction( "CN + H2 <=> HCN + H", [2.95000E+05, 2.45, 2240]) + +# Reaction 222 +reaction( "NCO + O <=> NO + CO", [2.35000E+13, 0, 0]) + +# Reaction 223 +reaction( "NCO + H <=> NH + CO", [5.40000E+13, 0, 0]) + +# Reaction 224 +reaction( "NCO + OH <=> NO + H + CO", [2.50000E+12, 0, 0]) + +# Reaction 225 +reaction( "NCO + N <=> N2 + CO", [2.00000E+13, 0, 0]) + +# Reaction 226 +reaction( "NCO + O2 <=> NO + CO2", [2.00000E+12, 0, 20000]) + +# Reaction 227 +three_body_reaction( "NCO + M <=> N + CO + M", [3.10000E+14, 0, 54050], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 228 +reaction( "NCO + NO <=> N2O + CO", [1.90000E+17, -1.52, 740]) + +# Reaction 229 +reaction( "NCO + NO <=> N2 + CO2", [3.80000E+18, -2, 800]) + +# Reaction 230 +three_body_reaction( "HCN + M <=> H + CN + M", [1.04000E+29, -3.3, 126600], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 231 +reaction( "HCN + O <=> NCO + H", [2.03000E+04, 2.64, 4980]) + +# Reaction 232 +reaction( "HCN + O <=> NH + CO", [5.07000E+03, 2.64, 4980]) + +# Reaction 233 +reaction( "HCN + O <=> CN + OH", [3.91000E+09, 1.58, 26600]) + +# Reaction 234 +reaction( "HCN + OH <=> HOCN + H", [1.10000E+06, 2.03, 13370]) + +# Reaction 235 +reaction( "HCN + OH <=> HNCO + H", [4.40000E+03, 2.26, 6400]) + +# Reaction 236 +reaction( "HCN + OH <=> NH2 + CO", [1.60000E+02, 2.56, 9000]) + +# Reaction 237 +falloff_reaction( "H + HCN (+ M) <=> H2CN (+ M)", + kf = [3.30000E+13, 0, 0], + kf0 = [1.40000E+26, -3.4, 1900], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 238 +reaction( "H2CN + N <=> N2 + CH2", [6.00000E+13, 0, 400]) + +# Reaction 239 +reaction( "C + N2 <=> CN + N", [6.30000E+13, 0, 46020]) + +# Reaction 240 +reaction( "CH + N2 <=> HCN + N", [3.12000E+09, 0.88, 20130]) + +# Reaction 241 +falloff_reaction( "CH + N2 (+ M) <=> HCNN (+ M)", + kf = [3.10000E+12, 0.15, 0], + kf0 = [1.30000E+25, -3.16, 740], + falloff = Troe(A = 0.667, T3 = 235, T1 = 2117, T2 = 4536), + efficiencies = " AR:1 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 242 +reaction( "CH2 + N2 <=> HCN + NH", [1.00000E+13, 0, 74000]) + +# Reaction 243 +reaction( "CH2(S) + N2 <=> NH + HCN", [1.00000E+11, 0, 65000]) + +# Reaction 244 +reaction( "C + NO <=> CN + O", [1.90000E+13, 0, 0]) + +# Reaction 245 +reaction( "C + NO <=> CO + N", [2.90000E+13, 0, 0]) + +# Reaction 246 +reaction( "CH + NO <=> HCN + O", [4.10000E+13, 0, 0]) + +# Reaction 247 +reaction( "CH + NO <=> H + NCO", [1.62000E+13, 0, 0]) + +# Reaction 248 +reaction( "CH + NO <=> N + HCO", [2.46000E+13, 0, 0]) + +# Reaction 249 +reaction( "CH2 + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) + +# Reaction 250 +reaction( "CH2 + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) + +# Reaction 251 +reaction( "CH2 + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) + +# Reaction 252 +reaction( "CH2(S) + NO <=> H + HNCO", [3.10000E+17, -1.38, 1270]) + +# Reaction 253 +reaction( "CH2(S) + NO <=> OH + HCN", [2.90000E+14, -0.69, 760]) + +# Reaction 254 +reaction( "CH2(S) + NO <=> H + HCNO", [3.80000E+13, -0.36, 580]) + +# Reaction 255 +reaction( "CH3 + NO <=> HCN + H2O", [9.60000E+13, 0, 28800]) + +# Reaction 256 +reaction( "CH3 + NO <=> H2CN + OH", [1.00000E+12, 0, 21750]) + +# Reaction 257 +reaction( "HCNN + O <=> CO + H + N2", [2.20000E+13, 0, 0]) + +# Reaction 258 +reaction( "HCNN + O <=> HCN + NO", [2.00000E+12, 0, 0]) + +# Reaction 259 +reaction( "HCNN + O2 <=> O + HCO + N2", [1.20000E+13, 0, 0]) + +# Reaction 260 +reaction( "HCNN + OH <=> H + HCO + N2", [1.20000E+13, 0, 0]) + +# Reaction 261 +reaction( "HCNN + H <=> CH2 + N2", [1.00000E+14, 0, 0]) + +# Reaction 262 +reaction( "HNCO + O <=> NH + CO2", [9.80000E+07, 1.41, 8500]) + +# Reaction 263 +reaction( "HNCO + O <=> HNO + CO", [1.50000E+08, 1.57, 44000]) + +# Reaction 264 +reaction( "HNCO + O <=> NCO + OH", [2.20000E+06, 2.11, 11400]) + +# Reaction 265 +reaction( "HNCO + H <=> NH2 + CO", [2.25000E+07, 1.7, 3800]) + +# Reaction 266 +reaction( "HNCO + H <=> H2 + NCO", [1.05000E+05, 2.5, 13300]) + +# Reaction 267 +reaction( "HNCO + OH <=> NCO + H2O", [3.30000E+07, 1.5, 3600]) + +# Reaction 268 +reaction( "HNCO + OH <=> NH2 + CO2", [3.30000E+06, 1.5, 3600]) + +# Reaction 269 +three_body_reaction( "HNCO + M <=> NH + CO + M", [1.18000E+16, 0, 84720], + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 270 +reaction( "HCNO + H <=> H + HNCO", [2.10000E+15, -0.69, 2850]) + +# Reaction 271 +reaction( "HCNO + H <=> OH + HCN", [2.70000E+11, 0.18, 2120]) + +# Reaction 272 +reaction( "HCNO + H <=> NH2 + CO", [1.70000E+14, -0.75, 2890]) + +# Reaction 273 +reaction( "HOCN + H <=> H + HNCO", [2.00000E+07, 2, 2000]) + +# Reaction 274 +reaction( "HCCO + NO <=> HCNO + CO", [9.00000E+12, 0, 0]) + +# Reaction 275 +reaction( "CH3 + N <=> H2CN + H", [6.10000E+14, -0.31, 290]) + +# Reaction 276 +reaction( "CH3 + N <=> HCN + H2", [3.70000E+12, 0.15, -90]) + +# Reaction 277 +reaction( "NH3 + H <=> NH2 + H2", [5.40000E+05, 2.4, 9915]) + +# Reaction 278 +reaction( "NH3 + OH <=> NH2 + H2O", [5.00000E+07, 1.6, 955]) + +# Reaction 279 +reaction( "NH3 + O <=> NH2 + OH", [9.40000E+06, 1.94, 6460]) + +# Reaction 280 +reaction( "NH + CO2 <=> HNO + CO", [1.00000E+13, 0, 14350]) + +# Reaction 281 +reaction( "CN + NO2 <=> NCO + NO", [6.16000E+15, -0.752, 345]) + +# Reaction 282 +reaction( "NCO + NO2 <=> N2O + CO2", [3.25000E+12, 0, -705]) + +# Reaction 283 +reaction( "N + CO2 <=> NO + CO", [3.00000E+12, 0, 11300]) + +# Reaction 284 +reaction( "O + CH3 => H + H2 + CO", [3.37000E+13, 0, 0]) + +# Reaction 285 +reaction( "O + C2H4 <=> H + CH2CHO", [6.70000E+06, 1.83, 220]) + +# Reaction 286 +reaction( "O + C2H5 <=> H + CH3CHO", [1.09600E+14, 0, 0]) + +# Reaction 287 +reaction( "OH + HO2 <=> O2 + H2O", [5.00000E+15, 0, 17330], + options = 'duplicate') + +# Reaction 288 +reaction( "OH + CH3 => H2 + CH2O", [8.00000E+09, 0.5, -1755]) + +# Reaction 289 +falloff_reaction( "CH + H2 (+ M) <=> CH3 (+ M)", + kf = [1.97000E+12, 0.43, -370], + kf0 = [4.82000E+25, -2.8, 590], + falloff = Troe(A = 0.578, T3 = 122, T1 = 2535, T2 = 9365), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 290 +reaction( "CH2 + O2 => 2 H + CO2", [5.80000E+12, 0, 1500]) + +# Reaction 291 +reaction( "CH2 + O2 <=> O + CH2O", [2.40000E+12, 0, 1500]) + +# Reaction 292 +reaction( "CH2 + CH2 => 2 H + C2H2", [2.00000E+14, 0, 10989]) + +# Reaction 293 +reaction( "CH2(S) + H2O => H2 + CH2O", [6.82000E+10, 0.25, -935]) + +# Reaction 294 +reaction( "C2H3 + O2 <=> O + CH2CHO", [3.03000E+11, 0.29, 11]) + +# Reaction 295 +reaction( "C2H3 + O2 <=> HO2 + C2H2", [1.33700E+06, 1.61, -384]) + +# Reaction 296 +reaction( "O + CH3CHO <=> OH + CH2CHO", [2.920000E+12, 0, 1808]) + +# Reaction 297 +reaction( "O + CH3CHO => OH + CH3 + CO", [2.920000E+12, 0, 1808]) + +# Reaction 298 +reaction( "O2 + CH3CHO => HO2 + CH3 + CO", [3.01000E+13, 0, 39150]) + +# Reaction 299 +reaction( "H + CH3CHO <=> CH2CHO + H2", [2.05000E+09, 1.16, 2405]) + +# Reaction 300 +reaction( "H + CH3CHO => CH3 + H2 + CO", [2.05000E+09, 1.16, 2405]) + +# Reaction 301 +reaction( "OH + CH3CHO => CH3 + H2O + CO", [2.34300E+10, 0.73, -1113]) + +# Reaction 302 +reaction( "HO2 + CH3CHO => CH3 + H2O2 + CO", [3.01000E+12, 0, 11923]) + +# Reaction 303 +reaction( "CH3 + CH3CHO => CH3 + CH4 + CO", [2.72000E+06, 1.77, 5920]) + +# Reaction 304 +falloff_reaction( "H + CH2CO (+ M) <=> CH2CHO (+ M)", + kf = [4.86500E+11, 0.422, -1755], + kf0 = [1.01200E+42, -7.63, 3854], + falloff = Troe(A = 0.465, T3 = 201, T1 = 1773, T2 = 5333), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 305 +reaction( "O + CH2CHO => H + CH2 + CO2", [1.50000E+14, 0, 0]) + +# Reaction 306 +reaction( "O2 + CH2CHO => OH + CO + CH2O", [1.81000E+10, 0, 0]) + +# Reaction 307 +reaction( "O2 + CH2CHO => OH + 2 HCO", [2.35000E+10, 0, 0]) + +# Reaction 308 +reaction( "H + CH2CHO <=> CH3 + HCO", [2.20000E+13, 0, 0]) + +# Reaction 309 +reaction( "H + CH2CHO <=> CH2CO + H2", [1.10000E+13, 0, 0]) + +# Reaction 310 +reaction( "OH + CH2CHO <=> H2O + CH2CO", [1.20000E+13, 0, 0]) + +# Reaction 311 +reaction( "OH + CH2CHO <=> HCO + CH2OH", [3.01000E+13, 0, 0]) + +# Reaction 312 +falloff_reaction( "CH3 + C2H5 (+ M) <=> C3H8 (+ M)", + kf = [9.43000E+12, 0, 0], + kf0 = [2.71000E+74, -16.82, 13065], + falloff = Troe(A = 0.1527, T3 = 291, T1 = 2742, T2 = 7748), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 313 +reaction( "O + C3H8 <=> OH + C3H7", [1.93000E+05, 2.68, 3716]) + +# Reaction 314 +reaction( "H + C3H8 <=> C3H7 + H2", [1.32000E+06, 2.54, 6756]) + +# Reaction 315 +reaction( "OH + C3H8 <=> C3H7 + H2O", [3.16000E+07, 1.8, 934]) + +# Reaction 316 +reaction( "C3H7 + H2O2 <=> HO2 + C3H8", [3.78000E+02, 2.72, 1500]) + +# Reaction 317 +reaction( "CH3 + C3H8 <=> C3H7 + CH4", [9.03000E-01, 3.65, 7154]) + +# Reaction 318 +falloff_reaction( "CH3 + C2H4 (+ M) <=> C3H7 (+ M)", + kf = [2.55000E+06, 1.6, 5700], + kf0 = [3.00000E+63, -14.6, 18170], + falloff = Troe(A = 0.1894, T3 = 277, T1 = 8748, T2 = 7891), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 319 +reaction( "O + C3H7 <=> C2H5 + CH2O", [9.64000E+13, 0, 0]) + +# Reaction 320 +falloff_reaction( "H + C3H7 (+ M) <=> C3H8 (+ M)", + kf = [3.61300E+13, 0, 0], + kf0 = [4.42000E+61, -13.545, 11357], + falloff = Troe(A = 0.315, T3 = 369, T1 = 3285, T2 = 6667), + efficiencies = " AR:0.7 C2H6:3 CH4:2 CO:1.5 CO2:2 H2:2 H2O:6 ") + +# Reaction 321 +reaction( "H + C3H7 <=> CH3 + C2H5", [4.06000E+06, 2.19, 890]) + +# Reaction 322 +reaction( "OH + C3H7 <=> C2H5 + CH2OH", [2.41000E+13, 0, 0]) + +# Reaction 323 +reaction( "HO2 + C3H7 <=> O2 + C3H8", [2.55000E+10, 0.255, -943]) + +# Reaction 324 +reaction( "HO2 + C3H7 => OH + C2H5 + CH2O", [2.41000E+13, 0, 0]) + +# Reaction 325 +reaction( "CH3 + C3H7 <=> 2 C2H5", [1.92700E+13, -0.32, 0]) diff --git a/tutorials/counterFlowFlame2D/system/blockMeshDict b/tutorials/counterFlowFlame2D/system/blockMeshDict new file mode 100644 index 000000000..4dc8739df --- /dev/null +++ b/tutorials/counterFlowFlame2D/system/blockMeshDict @@ -0,0 +1,82 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + object blockMeshDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +convertToMeters 1; + +vertices +( + (0.0 -0.01 -0.01) + (0.02 -0.01 -0.01) + (0.02 0.01 -0.01) + (0.0 0.01 -0.01) + (0.0 -0.01 0.01) + (0.02 -0.01 0.01) + (0.02 0.01 0.01) + (0.0 0.01 0.01) +); + +blocks +( + hex (0 1 2 3 4 5 6 7) (100 41 1) simpleGrading (1 1 1) +); + +edges +( +); + +boundary +( + fuel + { + type patch; + faces + ( + (0 4 7 3) + ); + } + air + { + type patch; + faces + ( + (1 2 6 5) + ); + } + outlet + { + type patch; + faces + ( + (0 1 5 4) + (7 6 2 3) + ); + } + frontAndBack + { + type empty; + faces + ( + (4 5 6 7) + (0 3 2 1) + ); + } +); + +mergePatchPairs +( +); + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/system/controlDict b/tutorials/counterFlowFlame2D/system/controlDict new file mode 100644 index 000000000..211cbf9d2 --- /dev/null +++ b/tutorials/counterFlowFlame2D/system/controlDict @@ -0,0 +1,53 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object controlDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +application reactingFoam; + +startFrom latestTime; + +startTime 0; + +stopAt endTime; + +endTime 0.3; + +deltaT 1e-6; + +writeControl adjustableRunTime; + +writeInterval 0.05; + +purgeWrite 0; + +writeFormat ascii; + +writePrecision 6; + +writeCompression off; + +timeFormat general; + +timePrecision 6; + +runTimeModifiable true; + +adjustTimeStep yes; + +maxCo 0.1; + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/system/decomposeParDict b/tutorials/counterFlowFlame2D/system/decomposeParDict new file mode 100644 index 000000000..3f22ba362 --- /dev/null +++ b/tutorials/counterFlowFlame2D/system/decomposeParDict @@ -0,0 +1,29 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + note "mesh decomposition control dictionary"; + object decomposeParDict; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +numberOfSubdomains 4; + +method hierarchical; + +hierarchicalCoeffs +{ + n (2 2 1); + delta 0.001; + order xyz; +} + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/system/fvSchemes b/tutorials/counterFlowFlame2D/system/fvSchemes new file mode 100644 index 000000000..c3f0c8abe --- /dev/null +++ b/tutorials/counterFlowFlame2D/system/fvSchemes @@ -0,0 +1,59 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object fvSchemes; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +ddtSchemes +{ + default Euler; +} + +gradSchemes +{ + default Gauss linear; +} + +divSchemes +{ + default none; + + div(phi,U) Gauss limitedLinearV 1; + div(phi,Yi_h) Gauss limitedLinear 1; + div(phi,K) Gauss limitedLinear 1; + div(phid,p) Gauss limitedLinear 1; + div(phi,epsilon) Gauss limitedLinear 1; + div(phi,k) Gauss limitedLinear 1; + div(((rho*nuEff)*dev2(T(grad(U))))) Gauss linear; + div(Ji,hsi) Gauss limitedLinear 1; + div(Ji,Yi) Gauss limitedLinear 1; +} + +laplacianSchemes +{ + default Gauss linear orthogonal; +} + +interpolationSchemes +{ + default linear; +} + +snGradSchemes +{ + default orthogonal; +} + + +// ************************************************************************* // diff --git a/tutorials/counterFlowFlame2D/system/fvSolution b/tutorials/counterFlowFlame2D/system/fvSolution new file mode 100644 index 000000000..77141012c --- /dev/null +++ b/tutorials/counterFlowFlame2D/system/fvSolution @@ -0,0 +1,69 @@ +/*--------------------------------*- C++ -*----------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Version: 6 + \\/ M anipulation | +\*---------------------------------------------------------------------------*/ +FoamFile +{ + version 2.0; + format ascii; + class dictionary; + location "system"; + object fvSolution; +} +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +solvers +{ + "rho.*" + { + solver diagonal; + } + + p + { + solver PCG; + preconditioner DIC; + tolerance 1e-6; + relTol 0.1; + } + + pFinal + { + $p; + tolerance 1e-6; + relTol 0.0; + } + + "(U|h|k|epsilon)" + { + solver PBiCGStab; + preconditioner DILU; + tolerance 1e-6; + relTol 0.1; + } + + "(U|h|k|epsilon)Final" + { + $U; + relTol 0; + } + + Yi + { + $hFinal; + } +} + +PIMPLE +{ + momentumPredictor no; + nOuterCorrectors 1; + nCorrectors 2; + nNonOrthogonalCorrectors 0; +} + + +// ************************************************************************* // diff --git a/tutorials/heatTransfer/chtMultiRegionFoam/reverseBurner/constant/gas/chemistryProperties b/tutorials/heatTransfer/chtMultiRegionFoam/reverseBurner/constant/gas/chemistryProperties index 3cf08ebb3..d83b3e0c5 100644 --- a/tutorials/heatTransfer/chtMultiRegionFoam/reverseBurner/constant/gas/chemistryProperties +++ b/tutorials/heatTransfer/chtMultiRegionFoam/reverseBurner/constant/gas/chemistryProperties @@ -26,7 +26,7 @@ initialChemicalTimeStep 1e-07; odeCoeffs { - solver seulex; + solver CVODES; eps 0.05; } diff --git a/tutorials/lagrangian/coalChemistryFoam/simplifiedSiwek/constant/chemistryProperties b/tutorials/lagrangian/coalChemistryFoam/simplifiedSiwek/constant/chemistryProperties index 0b75ec62f..57712df90 100644 --- a/tutorials/lagrangian/coalChemistryFoam/simplifiedSiwek/constant/chemistryProperties +++ b/tutorials/lagrangian/coalChemistryFoam/simplifiedSiwek/constant/chemistryProperties @@ -32,7 +32,7 @@ EulerImplicitCoeffs odeCoeffs { - solver seulex; + solver CVODES; absTol 1e-8; relTol 1e-1; } diff --git a/tutorials/lagrangian/reactingParcelFoam/filter/constant/chemistryProperties b/tutorials/lagrangian/reactingParcelFoam/filter/constant/chemistryProperties index 78293ada4..5f6d9808d 100644 --- a/tutorials/lagrangian/reactingParcelFoam/filter/constant/chemistryProperties +++ b/tutorials/lagrangian/reactingParcelFoam/filter/constant/chemistryProperties @@ -32,7 +32,7 @@ EulerImplicitCoeffs odeCoeffs { - solver seulex; + solver CVODES; eps 0.05; } diff --git a/tutorials/lagrangian/reactingParcelFoam/verticalChannel/constant/chemistryProperties b/tutorials/lagrangian/reactingParcelFoam/verticalChannel/constant/chemistryProperties index 78293ada4..5f6d9808d 100644 --- a/tutorials/lagrangian/reactingParcelFoam/verticalChannel/constant/chemistryProperties +++ b/tutorials/lagrangian/reactingParcelFoam/verticalChannel/constant/chemistryProperties @@ -32,7 +32,7 @@ EulerImplicitCoeffs odeCoeffs { - solver seulex; + solver CVODES; eps 0.05; } diff --git a/tutorials/lagrangian/sprayFoam/aachenBomb/constant/chemistryProperties b/tutorials/lagrangian/sprayFoam/aachenBomb/constant/chemistryProperties index a1c639f9b..d8d8aa12a 100644 --- a/tutorials/lagrangian/sprayFoam/aachenBomb/constant/chemistryProperties +++ b/tutorials/lagrangian/sprayFoam/aachenBomb/constant/chemistryProperties @@ -26,7 +26,7 @@ initialChemicalTimeStep 1e-07; odeCoeffs { - solver seulex; + solver CVODES; eps 0.05; } From 54c19714f694149c40dd9199a8699fcb6f50a2af Mon Sep 17 00:00:00 2001 From: bialger Date: Sun, 4 Aug 2024 21:19:42 +0300 Subject: [PATCH 04/22] Updated bashrc for cantera --- etc/bashrc | 13 +++++++++++++ 1 file changed, 13 insertions(+) diff --git a/etc/bashrc b/etc/bashrc index 97582364c..8113d9d4f 100644 --- a/etc/bashrc +++ b/etc/bashrc @@ -213,4 +213,17 @@ unset cleaned foamClean foamOldDirs # ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ [ "$BASH" ] && . $WM_PROJECT_DIR/etc/config.sh/bash_completion +INSTALL_DIRECTORY="$WM_PROJECT_INST_DIR/canteraInstall" +LD_LIBRARY_PATH=INSTALL_DIRECTORY/lib:$LD_LIBRARY_PATH +export LD_LIBRARY_PATH +PATH=INSTALL_DIRECTORY/bin:$PATH +export PATH +PYTHON_CMD=/usr/bin/python3 +export PYTHON_CMD +alias ctpython=/usr/bin/python3 + +export WM_CANTERA_DIR="$WM_PROJECT_INST_DIR/cantera/include" + +export CANTERA_DATA=$INSTALL_DIRECTORY/share/cantera/data + #------------------------------------------------------------------------------ From 50ab5512c00cc5d95351b4c87795feac3e29515e Mon Sep 17 00:00:00 2001 From: bialger Date: Sun, 4 Aug 2024 21:25:42 +0300 Subject: [PATCH 05/22] Added thermophysics code --- .../basic/psiThermo/canteraPsiThermo.C | 208 +++++ .../basic/psiThermo/canteraPsiThermo.H | 104 +++ .../basic/psiThermo/hePsiThermo.C | 9 +- .../chemistryModel/Make/options | 11 +- .../BasicChemistryModels.C | 231 ++++++ .../StandardChemistryModel.C | 8 +- .../canteraChemistryModel.C | 674 ++++++++++++++++ .../canteraChemistryModel.H | 287 +++++++ .../canteraChemistryModelI.H | 117 +++ .../makeChemistrySolverTypes.H | 19 +- .../canteraChemistryReader.C | 735 +++++++++++++++++ .../canteraChemistryReader.H | 223 +++++ .../chemistryReader/chemistryReader.C | 1 - .../chemistryReader/chemistryReader.H | 11 +- .../chemistryReader/makeChemistryReaders.C | 36 +- .../chemkinReader/chemkinReader.H | 9 +- .../foamChemistryReader/foamChemistryReader.C | 8 +- .../foamChemistryReader/foamChemistryReader.H | 10 +- .../mixtures/SpecieMixture/SpecieMixture.C | 2 +- .../multiComponentMixture.C | 176 +++- .../multiComponentMixture.H | 70 +- .../reactingMixture/reactingMixture.C | 51 +- .../reactingMixture/reactingMixture.H | 95 ++- .../reactingMixture/reactingMixtureI.H | 761 ++++++++++++++++++ .../singleStepReactingMixture.C | 261 ++++++ .../singleStepReactingMixture.C | 2 +- 26 files changed, 4083 insertions(+), 36 deletions(-) create mode 100644 src/thermophysicalModels/basic/psiThermo/canteraPsiThermo.C create mode 100644 src/thermophysicalModels/basic/psiThermo/canteraPsiThermo.H create mode 100644 src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModel.C create mode 100644 src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModel.H create mode 100644 src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModelI.H create mode 100644 src/thermophysicalModels/reactionThermo/chemistryReaders/canteraChemistryReader/canteraChemistryReader.C create mode 100644 src/thermophysicalModels/reactionThermo/chemistryReaders/canteraChemistryReader/canteraChemistryReader.H create mode 100644 src/thermophysicalModels/reactionThermo/mixtures/reactingMixture/reactingMixtureI.H create mode 100644 src/thermophysicalModels/reactionThermo/mixtures/singleComponentMixture/singleStepReactingMixture.C diff --git a/src/thermophysicalModels/basic/psiThermo/canteraPsiThermo.C b/src/thermophysicalModels/basic/psiThermo/canteraPsiThermo.C new file mode 100644 index 000000000..a26637d23 --- /dev/null +++ b/src/thermophysicalModels/basic/psiThermo/canteraPsiThermo.C @@ -0,0 +1,208 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2011-2018 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 . + +\*---------------------------------------------------------------------------*/ + +#include "canteraPsiThermo.H" + +// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * // + +template +void Foam::canteraPsiThermo::calculate() +{ + const scalarField& hCells = this->he_; + const scalarField& pCells = this->p_; + + scalarField& TCells = this->T_.primitiveFieldRef(); + scalarField& psiCells = this->psi_.primitiveFieldRef(); + scalarField& muCells = this->mu_.primitiveFieldRef(); + scalarField& alphaCells = this->alpha_.primitiveFieldRef(); + + forAll(TCells, celli) + { + const typename MixtureType::thermoType& mixture_ = + this->cellMixture(celli); + + TCells[celli] = mixture_.THE + ( + hCells[celli], + pCells[celli], + TCells[celli] + ); + + psiCells[celli] = mixture_.psi(pCells[celli], TCells[celli]); +/* + muCells[celli] = mixture_.mu(pCells[celli], TCells[celli]); + alphaCells[celli] = mixture_.alphah(pCells[celli], TCells[celli]); +*/ + muCells[celli] = this->muCellMixture(pCells[celli], TCells[celli], celli); + alphaCells[celli] = this->alphahCellMixture + ( + pCells[celli], + TCells[celli], + celli + ); + + } + + volScalarField::Boundary& pBf = + this->p_.boundaryFieldRef(); + + volScalarField::Boundary& TBf = + this->T_.boundaryFieldRef(); + + volScalarField::Boundary& psiBf = + this->psi_.boundaryFieldRef(); + + volScalarField::Boundary& heBf = + this->he().boundaryFieldRef(); + + volScalarField::Boundary& muBf = + this->mu_.boundaryFieldRef(); + + volScalarField::Boundary& alphaBf = + this->alpha_.boundaryFieldRef(); + + forAll(this->T_.boundaryField(), patchi) + { + fvPatchScalarField& pp = pBf[patchi]; + fvPatchScalarField& pT = TBf[patchi]; + fvPatchScalarField& ppsi = psiBf[patchi]; + fvPatchScalarField& phe = heBf[patchi]; + fvPatchScalarField& pmu = muBf[patchi]; + fvPatchScalarField& palpha = alphaBf[patchi]; + + if (pT.fixesValue()) + { + forAll(pT, facei) + { + const typename MixtureType::thermoType& mixture_ = + this->patchFaceMixture(patchi, facei); + + phe[facei] = mixture_.HE(pp[facei], pT[facei]); + + ppsi[facei] = mixture_.psi(pp[facei], pT[facei]); +/* + pmu[facei] = mixture_.mu(pp[facei], pT[facei]); + palpha[facei] = mixture_.alphah(pp[facei], pT[facei]); +*/ + + pmu[facei] = this->muPatchFaceMixture + ( + pp[facei], + pT[facei], + patchi, + facei + ); + palpha[facei] = this->alphahPatchFaceMixture + ( + pp[facei], + pT[facei], + patchi, + facei + ); + } + } + else + { + forAll(pT, facei) + { + const typename MixtureType::thermoType& mixture_ = + this->patchFaceMixture(patchi, facei); + + pT[facei] = mixture_.THE(phe[facei], pp[facei], pT[facei]); + + ppsi[facei] = mixture_.psi(pp[facei], pT[facei]); +/* + pmu[facei] = mixture_.mu(pp[facei], pT[facei]); + palpha[facei] = mixture_.alphah(pp[facei], pT[facei]); +*/ + + pmu[facei] = this->muPatchFaceMixture + ( + pp[facei], + pT[facei], + patchi, + facei + ); + palpha[facei] = this->alphahPatchFaceMixture + ( + pp[facei], + pT[facei], + patchi, + facei + ); + } + } + } +} + + +// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * // + +template +Foam::canteraPsiThermo::canteraPsiThermo +( + const fvMesh& mesh, + const word& phaseName +) +: + heThermo(mesh, phaseName) +{ + calculate(); + + // Switch on saving old time + this->psi_.oldTime(); +} + + +// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * // + +template +Foam::canteraPsiThermo::~canteraPsiThermo() +{} + + +// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * // + +template +void Foam::canteraPsiThermo::correct() +{ + if (debug) + { + InfoInFunction << endl; + } + + // force the saving of the old-time values + this->psi_.oldTime(); + + calculate(); + + if (debug) + { + Info<< " Finished" << endl; + } +} + + +// ************************************************************************* // diff --git a/src/thermophysicalModels/basic/psiThermo/canteraPsiThermo.H b/src/thermophysicalModels/basic/psiThermo/canteraPsiThermo.H new file mode 100644 index 000000000..556c20dba --- /dev/null +++ b/src/thermophysicalModels/basic/psiThermo/canteraPsiThermo.H @@ -0,0 +1,104 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2011-2018 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 . + +Class + Foam::hePsiThermo + +Description + Energy for a mixture based on compressibility + +SourceFiles + hePsiThermo.C + +\*---------------------------------------------------------------------------*/ + +#ifndef canteraPsiThermo_H +#define canteraPsiThermo_H + +#include "psiThermo.H" +#include "heThermo.H" + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +namespace Foam +{ + +/*---------------------------------------------------------------------------*\ + Class canteraPsiThermo Declaration +\*---------------------------------------------------------------------------*/ + +template +class canteraPsiThermo +: + public heThermo +{ + // Private Member Functions + + //- Calculate the thermo variables + void calculate(); + + //- Construct as copy (not implemented) + canteraPsiThermo(const canteraPsiThermo&); + +public: + + //- Runtime type information + TypeName("canteraPsiThermo"); + + + // Constructors + + //- Construct from mesh and phase name + canteraPsiThermo + ( + const fvMesh&, + const word& phaseName + ); + + + //- Destructor + virtual ~canteraPsiThermo(); + + + // Member functions + + //- Update properties + virtual void correct(); +}; + + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +} // End namespace Foam + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +#ifdef NoRepository + #include "canteraPsiThermo.C" +#endif + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +#endif + +// ************************************************************************* // diff --git a/src/thermophysicalModels/basic/psiThermo/hePsiThermo.C b/src/thermophysicalModels/basic/psiThermo/hePsiThermo.C index 75ffc8bb3..1f6547aac 100644 --- a/src/thermophysicalModels/basic/psiThermo/hePsiThermo.C +++ b/src/thermophysicalModels/basic/psiThermo/hePsiThermo.C @@ -23,14 +23,14 @@ License \*---------------------------------------------------------------------------*/ -#include "hePsiThermo.H" +#include "hePsiThermo.H" // * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * // template void Foam::hePsiThermo::calculate() { - const scalarField& hCells = this->he_; + const scalarField& hCells = this->he_; const scalarField& pCells = this->p_; scalarField& TCells = this->T_.primitiveFieldRef(); @@ -49,7 +49,6 @@ void Foam::hePsiThermo::calculate() pCells[celli], TCells[celli] ); - psiCells[celli] = mixture_.psi(pCells[celli], TCells[celli]); muCells[celli] = mixture_.mu(pCells[celli], TCells[celli]); @@ -87,7 +86,7 @@ void Foam::hePsiThermo::calculate() { forAll(pT, facei) { - const typename MixtureType::thermoType& mixture_ = + const typename MixtureType::thermoType& mixture_ = this->patchFaceMixture(patchi, facei); phe[facei] = mixture_.HE(pp[facei], pT[facei]); @@ -101,7 +100,7 @@ void Foam::hePsiThermo::calculate() { forAll(pT, facei) { - const typename MixtureType::thermoType& mixture_ = + const typename MixtureType::thermoType& mixture_ = this->patchFaceMixture(patchi, facei); pT[facei] = mixture_.THE(phe[facei], pp[facei], pT[facei]); diff --git a/src/thermophysicalModels/chemistryModel/Make/options b/src/thermophysicalModels/chemistryModel/Make/options index fe465607a..eb95ec07c 100644 --- a/src/thermophysicalModels/chemistryModel/Make/options +++ b/src/thermophysicalModels/chemistryModel/Make/options @@ -6,9 +6,18 @@ EXE_INC = \ -I$(LIB_SRC)/thermophysicalModels/functions/Polynomial \ -I$(LIB_SRC)/ODE/lnInclude \ -I$(LIB_SRC)/finiteVolume/lnInclude \ - -I$(LIB_SRC)/meshTools/lnInclude + -I$(LIB_SRC)/meshTools/lnInclude \ + -I$(WM_CANTERA_DIR) \ + -I$(WM_CANTERA_DIR)/cantera \ + -I$(WM_CANTERA_DIR)/cantera/kinetics \ + -I$(WM_CANTERA_DIR)/cantera/base \ + -I$(WM_CANTERA_DIR)/cantera/transport \ + -I$(WM_CANTERA_DIR)/cantera/thermo \ + -I$(WM_CANTERA_DIR)/cantera/ext \ + -I$(WM_CANTERA_DIR)/cantera/ext/fmt LIB_LIBS = \ + -L$(FOAM_USER_LIBBIN) \ -lcompressibleTransportModels \ -lfluidThermophysicalModels \ -lreactionThermophysicalModels \ diff --git a/src/thermophysicalModels/chemistryModel/chemistryModel/BasicChemistryModel/BasicChemistryModels.C b/src/thermophysicalModels/chemistryModel/chemistryModel/BasicChemistryModel/BasicChemistryModels.C index 500f35b4e..0c5d99c95 100644 --- a/src/thermophysicalModels/chemistryModel/chemistryModel/BasicChemistryModel/BasicChemistryModels.C +++ b/src/thermophysicalModels/chemistryModel/chemistryModel/BasicChemistryModel/BasicChemistryModels.C @@ -37,6 +37,7 @@ Description #include "StandardChemistryModel.H" #include "TDACChemistryModel.H" #include "thermoPhysicsTypes.H" +#include "canteraChemistryModel.H" // * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // @@ -274,6 +275,121 @@ namespace Foam constHThermoPhysics ); + + // cantera chemistry model + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constGasHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + gasHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constIncompressibleGasHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + incompressibleGasHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + icoPoly8HThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constFluidHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constAdiabaticFluidHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constHThermoPhysics + ); + + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constGasHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + gasHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constIncompressibleGasHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + incompressibleGasHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + icoPoly8HThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constFluidHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constAdiabaticFluidHThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constHThermoPhysics + ); + // Chemistry moldels based on sensibleInternalEnergy makeChemistryModelType @@ -503,6 +619,121 @@ namespace Foam rhoReactionThermo, constEThermoPhysics ); + + + // cantera chemistry model + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constGasEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + gasEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constIncompressibleGasEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + incompressibleGasEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + icoPoly8EThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constFluidEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constAdiabaticFluidEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + psiReactionThermo, + constEThermoPhysics + ); + + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constGasEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + gasEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constIncompressibleGasEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + incompressibleGasEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + icoPoly8EThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constFluidEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constAdiabaticFluidEThermoPhysics + ); + + makeChemistryModelType + ( + canteraChemistryModel, + rhoReactionThermo, + constEThermoPhysics + ); } // ************************************************************************* // diff --git a/src/thermophysicalModels/chemistryModel/chemistryModel/StandardChemistryModel/StandardChemistryModel.C b/src/thermophysicalModels/chemistryModel/chemistryModel/StandardChemistryModel/StandardChemistryModel.C index fffb7f31b..ae583f08d 100644 --- a/src/thermophysicalModels/chemistryModel/chemistryModel/StandardChemistryModel/StandardChemistryModel.C +++ b/src/thermophysicalModels/chemistryModel/chemistryModel/StandardChemistryModel/StandardChemistryModel.C @@ -111,10 +111,10 @@ void Foam::StandardChemistryModel::omega { dcdt = Zero; - + forAll(reactions_, i) { - const Reaction& R = reactions_[i]; + const Reaction& R = reactions_[i]; R.omega(p, T, c, dcdt); } @@ -186,7 +186,7 @@ void Foam::StandardChemistryModel::derivatives dT /= rho*cp; dcdt[nSpecie_] = -dT; - + // dp/dt = ... dcdt[nSpecie_ + 1] = 0; } @@ -539,7 +539,7 @@ Foam::scalar Foam::StandardChemistryModel::solve // Calculate the chemical source terms while (timeLeft > small) { - scalar dt = timeLeft; + scalar dt = timeLeft; this->solve(c_, Ti, pi, dt, this->deltaTChem_[celli]); timeLeft -= dt; } diff --git a/src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModel.C b/src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModel.C new file mode 100644 index 000000000..16d4397b0 --- /dev/null +++ b/src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModel.C @@ -0,0 +1,674 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2011-2018 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 . + +\*---------------------------------------------------------------------------*/ + +#include "canteraChemistryModel.H" +#include "reactingMixture.H" +//#include "canteraMixture.H" +#include "UniformField.H" +#include "extrapolatedCalculatedFvPatchFields.H" + +// * * * * * * * * * * * * * * * * Constructors * * * * * * * * * * * * * * // + +template +Foam::canteraChemistryModel::canteraChemistryModel +( + ReactionThermo& thermo +) +: + BasicChemistryModel(thermo), + ODESystem(), + reactions_ + ( + dynamic_cast&>(this->thermo()) + ), + gas_ + ( + dynamic_cast&> + (this->thermo()).canteraGas() + ), + + Y_(this->thermo().composition().Y()), + specieThermo_ + ( + dynamic_cast&> + (this->thermo()).speciesData() + ), + + nSpecie_(Y_.size()), + nReaction_(gas_.nReactions()), + Treact_ + ( + BasicChemistryModel::template lookupOrDefault + ( + "Treact", + 0 + ) + ), + RR_(nSpecie_), + c_(nSpecie_), + dcdt_(nSpecie_) +{ + // Info << gas_.nSpecies() << endl; + // 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.p().mesh(), + dimensionedScalar("zero", dimMass/dimVolume/dimTime, 0) + ) + ); + } + + Info<< "StandardChemistryModel: Number of species = " << nSpecie_ + << " and reactions = " << nReaction_ << endl; +} + + +// * * * * * * * * * * * * * * * * Destructor * * * * * * * * * * * * * * * // + +template +Foam::canteraChemistryModel:: +~canteraChemistryModel() +{} + + +// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * // + +template +void Foam::canteraChemistryModel::omega +( + const scalarField& c, + const scalar T, + const scalar p, + scalarField& dcdt +) const +{ + dcdt = Zero; + + doublereal X[nSpecie_]; + doublereal wdot[nSpecie_]; + + for(label i=0; i +Foam::scalar Foam::canteraChemistryModel::omegaI +( + const label index, + const scalarField& c, + const scalar T, + const scalar p +) const +{ + doublereal X[nSpecie_]; + doublereal rdot[nSpecie_]; + + for(label i=0; i +Foam::scalar Foam::canteraChemistryModel::omegaI +( + const label index, + const scalarField& c, + const scalar T, + const scalar p, + scalar& pf, + scalar& cf, + label& lRef, + scalar& pr, + scalar& cr, + label& rRef +) const +{ + return(0.0); +} + +template +void Foam::canteraChemistryModel::derivatives +( + const scalar time, + const scalarField& c, + scalarField& dcdt +) const +{ + const scalar T = c[nSpecie_]; + const scalar p = c[nSpecie_ + 1]; + + forAll(c_, i) + { + c_[i] = max(c[i], 0); + } + + omega(c_, T, p, dcdt); + + // Constant pressure + // dT/dt = ... + 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; + for (label i=0; i +void Foam::canteraChemistryModel::jacobian +( + const scalar t, + const scalarField& c, + scalarField& dcdt, + scalarSquareMatrix& J +) const +{ + scalarField cc(nSpecie_+2, 0.0); + scalarField dcdtP(nSpecie_+2, 0.0); + const scalar T = c[nSpecie_]; + const scalar p = c[nSpecie_ + 1]; + + J = Zero; + dcdt = Zero; + + forAll (cc, i) + { + cc[i] = c[i]; + cc[i] = max(cc[i], 0); + } + derivatives(t, cc, dcdt); + + for (label i=0; i +Foam::tmp +Foam::canteraChemistryModel::tc() const +{ + tmp ttc + ( + new volScalarField + ( + IOobject + ( + "tc", + this->time().timeName(), + this->mesh(), + IOobject::NO_READ, + IOobject::NO_WRITE, + false + ), + this->mesh(), + dimensionedScalar("zero", dimTime, small), + extrapolatedCalculatedFvPatchScalarField::typeName + ) + ); + + scalarField& tc = ttc.ref(); + + tmp trho(this->thermo().rho()); + const scalarField& rho = trho(); + + const scalarField& T = this->thermo().T(); + const scalarField& p = this->thermo().p(); + + doublereal fwdRate[nReaction_]; + doublereal X[nSpecie_]; + + if (this->chemistry_) + { + forAll(rho, celli) + { + const scalar rhoi = rho[celli]; + const scalar Ti = T[celli]; + const scalar pi = p[celli]; + + scalar cSum = 0; + + for (label i=0; iproducts) + { + tc[celli] += sp.second*fwdRate[i]; + } + + } + + tc[celli] = nReaction_*cSum/tc[celli]; + } + } + + ttc.ref().correctBoundaryConditions(); + + return ttc; +} + + +template +Foam::tmp +Foam::canteraChemistryModel::Qdot() const +{ + tmp tQdot + ( + new volScalarField + ( + IOobject + ( + "Qdot", + this->mesh_.time().timeName(), + this->mesh_, + IOobject::NO_READ, + IOobject::NO_WRITE, + false + ), + this->mesh_, + dimensionedScalar("zero", dimEnergy/dimVolume/dimTime, 0) + ) + ); + + if (this->chemistry_) + { + scalarField& Qdot = tQdot.ref(); + + forAll(Y_, i) + { + forAll(Qdot, celli) + { + const scalar hi = specieThermo_[i].Hc(); + Qdot[celli] -= hi*RR_[i][celli]; + } + } + } + + return tQdot; +} + + +template +Foam::tmp> +Foam::canteraChemistryModel::calculateRR +( + const label ri, + const label si +) const +{ + tmp tRR + ( + new volScalarField::Internal + ( + IOobject + ( + "RR", + this->mesh().time().timeName(), + this->mesh(), + IOobject::NO_READ, + IOobject::NO_WRITE + ), + this->mesh(), + dimensionedScalar("zero", dimMass/dimVolume/dimTime, 0) + ) + ); + + volScalarField::Internal& RR = tRR.ref(); + + tmp trho(this->thermo().rho()); + const scalarField& rho = trho(); + + const scalarField& T = this->thermo().T(); + const scalarField& p = this->thermo().p(); + + doublereal netRate[nReaction_]; + doublereal X[nSpecie_]; + + forAll(rho, celli) + { + const scalar rhoi = rho[celli]; + const scalar Ti = T[celli]; + const scalar pi = p[celli]; + + for (label i=0; ireactants) + { + if (si == static_cast(gas_.speciesIndex(sp.first))) + { + RR[celli] -= sp.second*netRate[ri]; + } + + } + for (const auto& sp : R->products) + { + if (si == static_cast(gas_.speciesIndex(sp.first))) + { + RR[celli] += sp.second*netRate[ri]; + } + } + + RR[celli] *= specieThermo_[si].W(); + } + + return tRR; +} + + +template +void Foam::canteraChemistryModel::calculate() +{ + if (!this->chemistry_) + { + return; + } + + tmp trho(this->thermo().rho()); + const scalarField& rho = trho(); + + const scalarField& T = this->thermo().T(); + const scalarField& p = this->thermo().p(); + + forAll(rho, celli) + { + const scalar rhoi = rho[celli]; + const scalar Ti = T[celli]; + const scalar pi = p[celli]; + + for (label i=0; i +template +Foam::scalar Foam::canteraChemistryModel::solve +( + const DeltaTType& deltaT +) +{ + BasicChemistryModel::correct(); + + scalar deltaTMin = great; + + if (!this->chemistry_) + { + return deltaTMin; + } + + tmp trho(this->thermo().rho()); + const scalarField& rho = trho(); + + const scalarField& T = this->thermo().T(); + const scalarField& p = this->thermo().p(); + + scalarField c0(nSpecie_); + + forAll(rho, celli) + { + scalar Ti = T[celli]; + + if (Ti > Treact_) + { + const scalar rhoi = rho[celli]; + scalar pi = p[celli]; + + for (label i=0; i small) + { + scalar dt = timeLeft; + this->solve(c_, Ti, pi, dt, this->deltaTChem_[celli]); + timeLeft -= dt; + } + + deltaTMin = min(this->deltaTChem_[celli], deltaTMin); + + this->deltaTChem_[celli] = + min(this->deltaTChem_[celli], this->deltaTChemMax_); + + for (label i=0; i +Foam::scalar Foam::canteraChemistryModel::solve +( + const scalar deltaT +) +{ + // Don't allow the time-step to change more than a factor of 2 + return min + ( + this->solve>(UniformField(deltaT)), + 2*deltaT + ); +} + + +template +Foam::scalar Foam::canteraChemistryModel::solve +( + const scalarField& deltaT +) +{ + return this->solve(deltaT); +} + + +// ************************************************************************* // diff --git a/src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModel.H b/src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModel.H new file mode 100644 index 000000000..fa50341f3 --- /dev/null +++ b/src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModel.H @@ -0,0 +1,287 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2011-2018 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 . + +Class + Foam::canteraChemistryModel + +Description + Extends base chemistry model by adding a thermo package, and ODE functions. + Introduces chemistry equation system and evaluation of chemical source + terms. Get the necessary information from cantera package. + +SourceFiles + canteraChemistryModelI.H + canteraChemistryModel.C + +\*---------------------------------------------------------------------------*/ + +#ifndef canteraChemistryModel_H +#define canteraChemistryModel_H + +#include "BasicChemistryModel.H" +#include "Reaction.H" +#include "ODESystem.H" +#include "volFields.H" +#include "simpleMatrix.H" +#include "cantera/IdealGasMix.h" + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +namespace Foam +{ + +// Forward declaration of classes +class fvMesh; + +/*---------------------------------------------------------------------------*\ + Class StandardChemistryModel Declaration +\*---------------------------------------------------------------------------*/ + +template +class canteraChemistryModel +: + public BasicChemistryModel, + public ODESystem +{ + // Private Member Functions + + //- Solve the reaction system for the given time step + // of given type and return the characteristic time + template + scalar solve(const DeltaTType& deltaT); + + //- Disallow copy constructor + canteraChemistryModel(const canteraChemistryModel&); + + //- Disallow default bitwise assignment + void operator=(const canteraChemistryModel&); + + +protected: + + typedef ThermoType thermoType; + + + // Protected data + //- Reactions + const PtrList>& reactions_; + + //- cantera object + mutable Cantera::IdealGasMix gas_; + + // Cantera::GasKinetics kin_; + + //- Reference to the field of specie mass fractions + PtrList& Y_; + + //- Thermodynamic data of the species + const PtrList& specieThermo_; + + //- 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/m3/s] + PtrList RR_; + + //- Temporary concentration field + mutable scalarField c_; + + //- Temporary rate-of-change of concentration field + mutable scalarField dcdt_; + + + // Protected Member Functions + + //- Write access to chemical source terms + // (e.g. for multi-chemistry model) + inline PtrList& RR(); + + +public: + + //- Runtime type information + TypeName("cantera"); + + + // Constructors + + //- Construct from thermo + canteraChemistryModel(ReactionThermo& thermo); + + + //- Destructor + virtual ~canteraChemistryModel(); + + + // Member Functions + + //- The reactions + inline const PtrList>& reactions() const; + + //- Thermodynamic data of the species + inline const PtrList& specieThermo() 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 + ( + const scalarField& c, + const scalar T, + const scalar p, + scalarField& dcdt + ) const; + + + //- Return the reaction rate for iReaction and the reference + // species and charateristic times + virtual scalar omegaI + ( + label index, + const scalarField& c, + const scalar T, + const scalar p + ) const; + + virtual scalar omegaI + ( + label iReaction, + const scalarField& c, + const scalar T, + const scalar p, + scalar& pf, + scalar& cf, + label& lRef, + scalar& pr, + scalar& cr, + label& rRef + ) const; + + //- Calculates the reaction rates + virtual void calculate(); + + + // 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/m3/s] + virtual volScalarField::Internal& RR + ( + const label i + ); + + //- Return reaction rate of the speciei in reactionI + virtual tmp calculateRR + ( + const label reactionI, + const label speciei + ) const; + + //- Solve the reaction system for the given time step + // and return the characteristic time + virtual scalar solve(const scalar deltaT); + + //- Solve the reaction system for the given time step + // and return the characteristic time + virtual scalar solve(const scalarField& deltaT); + + //- Return the chemical time scale + virtual tmp tc() const; + + //- Return the heat release rate [kg/m/s3] + virtual tmp Qdot() const; + + + // ODE functions (overriding abstract functions in ODE.H) + + //- Number of ODE's to solve + inline virtual label nEqns() const; + + virtual void derivatives + ( + const scalar t, + const scalarField& c, + scalarField& dcdt + ) const; + + virtual void jacobian + ( + const scalar t, + const scalarField& c, + scalarField& dcdt, + scalarSquareMatrix& J + ) const; + + + virtual void solve + ( + scalarField &c, + scalar& T, + scalar& p, + scalar& deltaT, + scalar& subDeltaT + ) const = 0; +}; + + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +} // End namespace Foam + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +#include "canteraChemistryModelI.H" + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +#ifdef NoRepository + #include "canteraChemistryModel.C" +#endif + +// * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * // + +#endif + +// ************************************************************************* // diff --git a/src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModelI.H b/src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModelI.H new file mode 100644 index 000000000..4cefbeb25 --- /dev/null +++ b/src/thermophysicalModels/chemistryModel/chemistryModel/canteraChemistryModel/canteraChemistryModelI.H @@ -0,0 +1,117 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2011-2018 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 . + +\*---------------------------------------------------------------------------*/ + +#include "volFields.H" +#include "zeroGradientFvPatchFields.H" + +// * * * * * * * * * * * * * * * Member Functions * * * * * * * * * * * * * // + +template +inline Foam::label +Foam::canteraChemistryModel::nEqns() const +{ + // nEqns = number of species + temperature + pressure + return nSpecie_ + 2; +} + + +template +inline const Foam::PtrList>& +Foam::canteraChemistryModel::reactions() const +{ + return reactions_; +} + + +template +inline Foam::PtrList>& +Foam::canteraChemistryModel::RR() +{ + return RR_; +} + + +template +inline const Foam::PtrList& +Foam::canteraChemistryModel::specieThermo() const +{ + return specieThermo_; +} + + +template +inline Foam::label +Foam::canteraChemistryModel::nSpecie() const +{ + return nSpecie_; +} + + +template +inline Foam::label +Foam::canteraChemistryModel::nReaction() const +{ + return nReaction_; +} + + +template +inline Foam::scalar +Foam::canteraChemistryModel::Treact() const +{ + return Treact_; +} + + +template +inline Foam::scalar& +Foam::canteraChemistryModel::Treact() +{ + return Treact_; +} + + +template +inline const Foam::DimensionedField& +Foam::canteraChemistryModel::RR +( + const label i +) const +{ + return RR_[i]; +} + +template +Foam::DimensionedField& +Foam::canteraChemistryModel::RR +( + const label i +) +{ + return RR_[i]; +} + + +// ************************************************************************* // diff --git a/src/thermophysicalModels/chemistryModel/chemistrySolver/chemistrySolver/makeChemistrySolverTypes.H b/src/thermophysicalModels/chemistryModel/chemistrySolver/chemistrySolver/makeChemistrySolverTypes.H index ab9b46840..231f9b81e 100644 --- a/src/thermophysicalModels/chemistryModel/chemistrySolver/chemistrySolver/makeChemistrySolverTypes.H +++ b/src/thermophysicalModels/chemistryModel/chemistrySolver/chemistrySolver/makeChemistrySolverTypes.H @@ -30,6 +30,7 @@ License #include "StandardChemistryModel.H" #include "TDACChemistryModel.H" +#include "canteraChemistryModel.H" #include "noChemistrySolver.H" #include "EulerImplicit.H" @@ -67,8 +68,22 @@ License BasicChemistryModel:: \ add##thermo##ConstructorToTable \ add##TDAC##SS##Comp##Thermo##thermo##ConstructorTo##BasicChemistryModel\ -##Comp##Table_; - +##Comp##Table_;\ + \ + typedef SS> cantera##SS##Comp##Thermo; \ + \ + defineTemplateTypeNameAndDebugWithName \ + ( \ + cantera##SS##Comp##Thermo, \ + (#SS"<" + word(canteraChemistryModel::typeName_()) + "<" \ + + word(Comp::typeName_()) + "," + Thermo::typeName() + ">>").c_str(), \ + 0 \ + ); \ + \ + BasicChemistryModel:: \ + add##thermo##ConstructorToTable \ + add##cantera##SS##Comp##Thermo##thermo##ConstructorTo \ +##BasicChemistryModel##Comp##Table_; #define makeChemistrySolverTypes(Comp, Thermo) \ \ diff --git a/src/thermophysicalModels/reactionThermo/chemistryReaders/canteraChemistryReader/canteraChemistryReader.C b/src/thermophysicalModels/reactionThermo/chemistryReaders/canteraChemistryReader/canteraChemistryReader.C new file mode 100644 index 000000000..f7a5e4416 --- /dev/null +++ b/src/thermophysicalModels/reactionThermo/chemistryReaders/canteraChemistryReader/canteraChemistryReader.C @@ -0,0 +1,735 @@ +/*---------------------------------------------------------------------------*\ + ========= | + \\ / F ield | OpenFOAM: The Open Source CFD Toolbox + \\ / O peration | Website: https://openfoam.org + \\ / A nd | Copyright (C) 2011-2018 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 . + +\*---------------------------------------------------------------------------*/ + +#include "canteraChemistryReader.H" +#include "IFstream.H" +#include "atomicWeights.H" +#include "ReactionProxy.H" +#include "IrreversibleReaction.H" +#include "ReversibleReaction.H" +#include "NonEquilibriumReversibleReaction.H" +#include "ArrheniusReactionRate.H" +#include "thirdBodyArrheniusReactionRate.H" +#include "FallOffReactionRate.H" +#include "ChemicallyActivatedReactionRate.H" +#include "LindemannFallOffFunction.H" +#include "TroeFallOffFunction.H" +#include "SRIFallOffFunction.H" +#include "LandauTellerReactionRate.H" +#include "JanevReactionRate.H" +#include "powerSeriesReactionRate.H" +#include "addToRunTimeSelectionTable.H" +#include "cantera/IdealGasMix.h" +#include "cantera/kinetics/GasKinetics.h" +#include "cantera/kinetics/reaction_defs.h" + +namespace Foam +{ + addChemistryReaderType(canteraChemistryReader, gasHThermoPhysics); +} + +// * * * * * * * * * * * * * Private Member Functions * * * * * * * * * * * // + +// Obtain species table from cantera +Foam::speciesTable& Foam::canteraChemistryReader::setSpecies +( + Cantera::IdealGasMix gas, + speciesTable& species +) +{ + label nsp = gas.nSpecies(); + wordList s(nsp); + for(label i=0; i> + ( + specie + ( + currentSpecieName, + 1.0, + molecularWeight + ), + currentLowT, + currentHighT, + currentCommonT, + highCpCoeffs, + lowCpCoeffs, + true + ), + transportDict.subDict(currentSpecieName) + ) + ); + } +// Info << speciesThermo_ << endl; + +} + +// Obtain species composition from cantera +void Foam::canteraChemistryReader::setSpeciesComposition +( + Cantera::IdealGasMix gas +) +{ + label ne = gas.nElements(); + wordList e(ne); + + DynamicList elementNames_; + HashTable