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Detailed kinetic modeling of 1,3‐butadiene oxidation at high temperatures
Author(s) -
Laskin Alexander,
Wang Hai,
Law Chung K.
Publication year - 2000
Publication title -
international journal of chemical kinetics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.341
H-Index - 68
eISSN - 1097-4601
pISSN - 0538-8066
DOI - 10.1002/1097-4601(2000)32:10<589::aid-kin2>3.0.co;2-u
Subject(s) - chemistry , kinetic energy , atmospheric temperature range , pyrolysis , kinetics , combustion , thermodynamics , 1,3 butadiene , experimental data , equivalence ratio , range (aeronautics) , organic chemistry , catalysis , materials science , physics , quantum mechanics , combustor , statistics , mathematics , composite material
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 of closely predicting 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. © 2000 John Wiley & Sons, Inc. Int J Chem Kinet 32: 589–614, 2000