TY - JOUR

T1 - An automatic procedure for the simplification of chemical kinetic mechanisms based on CSP

AU - Valorani, Mauro

AU - Creta, Francesco

AU - Goussis, Dimitris A.

AU - Lee, Jeremiah C.

AU - Najm, Habib N.

N1 - Funding Information:
This work was partially supported by the US Department of Energy (DOE), Office of Basic Energy Sciences (BES), SciDAC Computational Chemistry Program; and by the DOE BES Division of Chemical Sciences, Geosciences, and Biosciences. M.V. acknowledges the support of the Italian Space Agency (ASI) and the Italian Ministry of Education, University and Research (MIUR).

PY - 2006/7

Y1 - 2006/7

N2 - 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.

AB - 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.

KW - Autoignition

KW - Chemical kinetics reduction

KW - Counterflow diffusion flames

KW - Numerical methods

KW - Premixed laminar flames

UR - http://www.scopus.com/inward/record.url?scp=33745458129&partnerID=8YFLogxK

U2 - 10.1016/j.combustflame.2006.03.011

DO - 10.1016/j.combustflame.2006.03.011

M3 - Article

AN - SCOPUS:33745458129

SN - 0010-2180

VL - 146

SP - 29

EP - 51

JO - Combustion and Flame

JF - Combustion and Flame

IS - 1-2

ER -