Time-integrated pointers for enabling the analysis of detailed reaction mechanisms

Ioannis Androulakis, Jeffrey M. Grenda, Joseph W. Bozzelli

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

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.

Original languageEnglish (US)
Pages (from-to)2956-2970
Number of pages15
JournalAIChE Journal
Volume50
Issue number11
DOIs
StatePublished - Nov 1 2004

All Science Journal Classification (ASJC) codes

  • Biotechnology
  • Environmental Engineering
  • Chemical Engineering(all)

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