Evaluated Kinetic Data for Combustion Modeling: Supplement II

TLDR

This work updates and expands earlier kinetic data compilations for elementary gas‑phase reactions of neutral species relevant to combustion of organic compounds up to three carbons and simple aromatics. Under IUPAC and UK EPSRC auspices, the study provides individual data sheets and summarized tables for most reactions, including thermodynamic data, experimental kinetics, references, recommended rate parameters with error limits, and brief discussions, with data presented on Arrhenius diagrams or fall‑off curves. The database was substantially expanded by adding many new reactions in the same general areas. References include Chem.

Abstract

This compilation 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.