Shock-tube spectroscopic water measurements and detailed kinetics modeling of 1-pentene and 3-methyl-1-butene Academic Article uri icon


  • AbstractTo understand the effects of the chemical structure of two C5 alkene isomers on their combustion properties, and to highlight the major chemical reactions occurring during their hightemperature oxidation, water time histories were measured behind reflected shock waves for the oxidation of 1pentene (C5H101) and 3methyl1butene (3M1B) in 99.5% Ar. The experiments were carried out at three different equivalence ratios (=0.5, 1.0, and 2.0) at pressures and temperatures ranging from 1.29 to 1.47atm and 1331 to 1877K, respectively. The H2O quantification extends the database for 1pentene and provides new insights for 3M1B. These unique results were used to validate and to develop a new detailed kinetics model. Numerical predictions are presented, and the new model was able to capture the results with suitable accuracy, with 3M1B being notably more reactive than C5H101. Sensitivity and rateofproduction analyses were performed to help explain the results. Under the present conditions, the reactivity is rapidly initiated by molecular dissociation of a fraction of the pentene isomers. The initiation phase then induces Hatom abstraction by active radicals (H, OH, O, HO2, and CH3) to first produce alkenyl C5H9 radicals (or an alkyl radical and an alkenyl radical by breaking a CC bond) and subsequent, smaller fragments. The difference in terms of reactivity between the isomers is essentially due to the fact that 3M1B has one particularly weak tertiary allylic CH bond, which allows for fast Hatom abstraction compared with 1pentene.

published proceedings


author list (cited authors)

  • Gregoire, C. M., Westbrook, C. K., Alturaifi, S. A., Mathieu, O., & Petersen, E. L.

citation count

  • 7

complete list of authors

  • Gregoire, Claire M||Westbrook, Charles K||Alturaifi, Sulaiman A||Mathieu, Olivier||Petersen, Eric L

publication date

  • January 2021