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Type: Journal article
Title: Vibrational energy transfer modeling on nonequilibrium polyatomic reaction systems
Author: Barker, J.
Yoder, L.
King, K.
Citation: The Journal of Physical Chemistry A: Isolated Molecules, Clusters, Radicals, and Ions; Environmental Chemistry, Geochemistry, and Astrochemistry; Theory, 2001; 105(5):796-809
Publisher: Amer Chemical Soc
Issue Date: 2001
ISSN: 1089-5639
Statement of
John R. Barker, Laurie M. Yoder and Keith D. King
Abstract: The use of energy transfer data and models in describing nonequilibrium polyatomic reaction systems is discussed with particular emphasis on the information needed for modeling vibrational energy transfer. In the discussion, it is pointed out that key areas of energy transfer knowledge are still lacking and the available experimental data are limited in scope and are of uneven quality. Despite these limitations, it is still possible to carry out meaningful simulations of chemical systems in which vibrational energy transfer is important. The vibrational energy master equation, which is the basis for modeling, and various experiments and calculations that provide the basis for practical energy transfer models and parametrizations are described. Two examples of gas phase reaction systems are presented in which vibrational energy transfer is important. The decomposition of norbornene shows how energy transfer parameters can be obtained from measurements of shock-induced chemical reactions, but even the best such experiments provide only limited information about energy transfer. Chemically activated 2-methylhexyl radicals illustrate the complex reactions of multiple isomers connected by multiple isomerization pathways and reacting according to multiple decomposition pathways.
Rights: Copyright © 2001 American Chemical Society
DOI: 10.1021/jp002077f
Appears in Collections:Aurora harvest 2
Chemical Engineering publications

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