Chemact: A Computer Code to Estimate Rate Constants for Chemically-Activated Reactions

Document Type

Article

Publication Date

11-1-1991

Abstract

CHEMACT is a computer code that uses the QRRK treatment of chemical activation reactions to estimate apparent rate constants for the various channels that can result in addition, recombination and insertion reactions. The working equations are developed, the necessary input file is described, and sources of required input data are discussed. Three applications of the code to representative examples of reactions relevant to combustion are presented. These include C2H5 + O2, H + C6H5Cl, and CH3 + OH. These reactions illustrate some of the expected behavior with different types of chemical activation and demonstrate the necessity of explicitly accounting for the effects of chemical activation in high temperature gas-phase reactions. Methods by which these results can be included in detailed kinetic mechanisms are discussed. © 1991, Taylor & Francis Group, LLC. All rights reserved.

Identifier

17344368717 (Scopus)

Publication Title

Combustion Science and Technology

External Full Text Location

https://doi.org/10.1080/00102209108951777

e-ISSN

1563521X

ISSN

00102202

First Page

63

Last Page

85

Issue

1-3

Volume

80

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