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Physical and Biophysical Chemistry Division (I)


Number: 2005-036-1-100

Title: Evaluated kinetic data for combustion modeling

Task Group
: D. L. Baulch and J. Troe

Members: C. T. Bowman, C. J. Cobos, R. A. Cox, Th. Just, J. A. Kerr, M. J. Pilling, D. Stocker, W. Tsang, R. W. Walker, and J. Warnatz

Completion Date: 2005 - project completed

To complete a compilation that updates and expands two previous evaluations of kinetic data on elementary, homogeneous, gas phase reactions of neutral species involved in combustion systems [J. Phys. Chem. Ref Data 21, 411 (1992); 23, 847 (1994)].

The work has been carried out under the auspices of the IUPAC Commission on Chemical Kinetics and the UK Engineering and Physical Sciences Research Council. Individual data sheets are presented for most reactions but the kinetic data for reactions of C2, C, ethyl, i-propyl, t-butyl, and allyl radicals are summarized in tables. Each data sheet sets out relevant thermodynamic data, experimental kinetic data, references, recommended rate parameters with their error limits and a brief discussion of the reasons for their selection. Where appropriate the data are displayed on an Arrhenius diagram or by fall-off curves. Tables summarizing the recommended rate data and the thermodynamic data for the reactant and product species are given, and their sources referenced. As in the previous evaluations the reactions considered relate largely to the combustion in air of organic compounds containing up to three carbon atoms and simple aromatic compounds. Thus the data base has been expanded, largely by dealing with a substantial number of extra reactions within these general areas.

Project completed - this supplement (II) is published in the Journal of Physical and Chemical Reference Data -- September 2005 -- Volume 34, Issue 3, pp. 757-1397
> on-line abstract DOI 10.1063/1.1748524

Last update: 27 October 2005

<project announcement to be published in Chem. Int. >


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