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Time‐integrated pointers for enabling the analysis of detailed reaction mechanisms
Author(s) -
Androulakis Ioannis P.,
Grenda Jeffrey M.,
Bozzelli Joseph W.
Publication year - 2004
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.10263
Subject(s) - representation (politics) , reaction mechanism , chemistry , mechanism (biology) , diffusion , computer science , elementary reaction , reaction–diffusion system , chemical reaction , principal (computer security) , biological system , biochemical engineering , thermodynamics , physics , kinetics , catalysis , engineering , biochemistry , quantum mechanics , politics , biology , political science , law , operating system
A procedure for deriving time‐integrated pointers to capture element transformations during numerical integration runs, on complex chemical mechanisms, is introduced. The principal advantage is that the resulting temporally integrated pointers allow derivation of importance criteria; and these weight the contribution of all species and reactions during the reaction interval. This approach quantifies the sources and sinks of reactions active over a period of time in terms of element flux. It provides identification of key reaction pathways and the derivation of a reduced skeletal representation at minimum computational cost, in the elementary mechanism analysis. We extend the analysis to more complex systems, such as burner‐stabilized flames, that are governed by both reaction and diffusion. Here, we illustrate how some reaction pathways are altered in the presence of diffusion. Finally a new coupling of mechanism generation and mechanism reduction, which significantly reduces the computational burden associated with automated kinetic mechanism generation, is presented. The concepts are demonstrated with examples involving high‐ and low‐temperature oxidation of hydrocarbons. © 2004 American Institute of Chemical Engineers AIChE J, 50: 2956–2970, 2004