Evaluated Kinetic Data for Combustion Modeling: Supplement II

Baulch, D. L.; Bowman, C. T.; Cobos, C. J.; Cox, R. A.; Just, Th.; Kerr, J. A.; Pilling, M. J.; Stocker, D.; Troe, J.; Tsang, W.; Walker, R. W.; Warnatz, J.

doi:doi:10.1063/1.1748524

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Journal of Physical and Chemical Reference Data / Volume 34 / Issue 3

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J. Phys. Chem. Ref. Data 34, 757 (2005); http://dx.doi.org/10.1063/1.1748524 (641 pages)

Evaluated Kinetic Data for Combustion Modeling: Supplement II

D. L. Baulch¹, C. T. Bowman², C. J. Cobos³, R. A. Cox⁴, Th. Just⁵, J. A. Kerr⁶, M. J. Pilling¹, D. Stocker¹, J. Troe⁷, W. Tsang⁸, R. W. Walker⁹, and J. Warnatz¹⁰

¹School of Chemistry, University of Leeds, Leeds LS2 9JT, United Kingdom
²Mechanical Engineering Department, Stanford University, Stanford, California, 94305-3032
³Department of Chemistry, I.N.I.F.T.A., La Plata National University, Casilla de Correo 16, Sucursal 4, 1900 La Plata, Argentina
⁴Department of Chemistry, Centre for Atmospheric Science, University of Cambridge, Cambridge CB2 1EW, United Kingdom
⁵Bergstrasse, Frankendorf, D-96155 Buttenheim, Germany
⁶School of Chemistry, University of Birmingham, Birmingham B15 2TT, United Kingdom
⁷Institut für Physikalishe Chemie, Universität Göttingen, D-37077 Göttingen, Germany
⁸Chemical Kinetics Data Center, National Institute of Standards and Technology, Gaithersburg, Maryland 20899
⁹School of Chemistry, University of Hull, Hull HU6 7RX, United Kingdom
¹⁰University of Heidelberg, I.W.R., Im Neuenheimer Feld 368, D-69120 Heidelberg, Germany

(Received 27 Aug 2003; accepted 4 Mar 2004; published online 27 Jul 2005)

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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. © 2005 American Institute of Physics.