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

Document Type

Article

Publication Date

11-1-2004

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. © 2004 American Institute of Chemical Engineers.

Identifier

8544245687 (Scopus)

Publication Title

Aiche Journal

External Full Text Location

https://doi.org/10.1002/aic.10263

ISSN

00011541

First Page

2956

Last Page

2970

Issue

11

Volume

50

This document is currently not available here.

Share

COinS