Horizontal Combinations

Combustion Kinetics Laboratory

Aerospace and Mechanical Engineering

Professor Hai Wang

                                                                                                                                                                                                                                                                                                                                                                                                                

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Reaction Mechanism of 1,3-Butadiene Oxidation at High Temperatures

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Authors

A. Laskin and H. Wang
Department of Mechanical Engineering 
University of Delaware
Newark, DE 19716-3140

C. K. Law
Department of Mechanical and
Aerospace Engineering 
Princeton University

Princeton, NJ 08544-5263

 

Abstract

"Detailed kinetic modeling of 1,3-butadiene oxidation at high temperatures" International Journal of Chemical Kinetics, 32, pp. 589-614 (2000).

The high-temperature kinetics of 1,3-butadiene oxidation was examined with detailed kinetic modeling. To facilitate model validation, flow reactor experiments were carried out for 1,3-butadiene pyrolysis and oxidation over the temperature range 1035-1185 K and at atmospheric pressure, extending similar experiments found in the literature to a wider range of equivalence ratio and temperature.  The kinetic model was compiled on the basis of an extensive review of literature data and thermochemical considerations.  The model was critically validated against a range of experimental data.  It is shown that the kinetic model compiled in this study is capable to closely predict a wide range of high-temperature oxidation and combustion responses.  Based on this model, three separate pathways were identified for 1,3-butadiene oxidation, with the chemically activated reaction of H and 1,3-butadiene to produce ethylene and the vinyl radical being the most important channel over all experimental conditions.  The remaining uncertainty in the butadiene chemistry is also discussed.

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Related
Publications

·                      S. G. Davis, C. K. Law and H. Wang, "An experimental and kinetic modeling study of propyne oxidation." Twenty-Seventh Symposium (International) on Combustion, The Combustion Institute, Pittsburgh, 1999, pp. 305-312.

·                      S. G. Davis, C. K. Law and H. Wang, "Propyne pyrolysis in a flow reactor: An experimental, RRKM, and detailed kinetic modeling study." Journal of Physical Chemistry A 103: 5889-5899 (1999).

·                      S. G. Davis, C. K. Law and H. Wang, "Propene pyrolysis and oxidation kinetics in flow reactor and in laminar premixed flames." Combustion and Flame 119: 375-399 (1999). 

·                      A. Laskin and H. Wang, "On initiation reactions of acetylene oxidation in shock tubes," Chemical Physics Letters303: 43-49 (1999).


Created May 2000, by Hai Wang