An automatic procedure for the simplification of chemical kinetic mechanisms based on CSP

被引：172

作者：

Valorani, Mauro

Creta, Francesco

Goussis, Dimitris A.

Lee, Jeremiah C.

Najm, Habib N. ^{[1
]}

机构：

[1] Sandia Natl Labs, Livermore, CA 94550 USA

[2] Univ Roma La Sapienza, Dipartimento Meccan & Aeronaut, I-00184 Rome, Italy

[3] United Technol Res Ctr, E Hartford, CT 06108 USA

来源：

COMBUSTION AND FLAME | 2006年 / 146卷 / 1-2期

关键词：

chemical kinetics reduction; autoignition; premixed laminar flames; counterflow diffusion flames; numerical methods;

D O I：

10.1016/j.combustflame.2006.03.011

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

An algorithm is developed to generate simplified (skeletal) kinetic mechanisms from a given detailed one. The algorithm is able to replicate the dynamics of a user-specified set of species (chosen from the original set) when a finite set of sampling points, D, in the chemistry configuration space is given. The simplification procedure involves discarding elementary reactions and species that are deemed unimportant to the fast and slow dynamics of a set of specific scalars. The criteria used in deciding which elementary reactions or species to discard are based on the computational singular perturbation (CSP) method. The procedure involves applying the CSP analysis to each point in D and an algorithm to assemble the simplified mechanism, the validity of which extends to all points in D and is tailored for the set of specified scalars. This algorithm provides a convenient way to construct comprehensive simplified mechanisms, applicable over a wide range of parameters and combustion processes. The effectiveness of this new algorithm is demonstrated by constructing simplified mechanisms for three methane/air reactive systems: autoignition in a constant-pressure reactor, a premixed flame, and a counterflow diffusion flame. (c) 2006 The Combustion Institute. Published by Elsevier Inc. All rights reserved.

引用

页码：29 / 51

页数：23

共 65 条

[11]

FRENKLACH M., 1995, GRI-Mech: An Optimized Detailed Chemical Reaction Mechanism for Methane Combustion

[12]

Frouzakis GE, 2000, COMBUST SCI TECHNOL, V159, P281

[13] Laminar premixed hydrogen/air counterflow flame simulations using flame prolongation of ILDM with differential diffusion [J].

Gicquel, O ;

Darabiha, N ;

Thévenin, D .

PROCEEDINGS OF THE COMBUSTION INSTITUTE, 2000, 28 (02) :1901-1908

[14]

GIRIMAJI SS, 2002, THEORET COMPUT FLUID, V17, P171

[15] Reactive and reactive-diffusive time scales in stiff reaction-diffusion systems [J].

Goussis, DA ;

Valorani, M ;

Creta, F ;

Najm, HN .

PROGRESS IN COMPUTATIONAL FLUID DYNAMICS, 2005, 5 (06) :316-326

[16]

Goussis DA, 2003, COMPUTATIONAL FLUID AND SOLID MECHANICS 2003, VOLS 1 AND 2, PROCEEDINGS, P1951

[17] REDUCED KINETIC-MODELS AND THEIR APPLICATION TO PRACTICAL COMBUSTION SYSTEMS [J].

GRIFFITHS, JF .

PROGRESS IN ENERGY AND COMBUSTION SCIENCE, 1995, 21 (01) :25-107

[18] Asymptotic solution of stiff PDEs with the CSP method: The reaction diffusion equation [J].

Hadjinicolaou, M ;

Goussis, DA .

SIAM JOURNAL ON SCIENTIFIC COMPUTING, 1998, 20 (03) :781-810

[19] Modeling of nitrogen oxides formation and destruction in combustion systems [J].

Hill, SC ;

Smoot, LD .

PROGRESS IN ENERGY AND COMBUSTION SCIENCE, 2000, 26 (4-6) :417-458

[20] Ethane oxidation at elevated pressures in the intermediate temperature regime: Experiments and modeling [J].

Hunter, TB ;

Litzinger, TA ;

Wang, H ;

Frenklach, M .

COMBUSTION AND FLAME, 1996, 104 (04) :505-523

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