Number: 2005-036-1-100
Title: Evaluated kinetic data for combustion
modeling
Task Group
Chairmen: 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
Objective:
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)].
Description:
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.
Progress:
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. >