Isomeric effects on the reactivity of branched alkenes: An experimental and kinetic modeling study of methylbutenes

Hwasup Song, Dongil Kang, Gina Fioroni, Goutham Kukkadapu, Yann Fenard, Nimal Naser, S. Goldsborough, Roland Dauphin, Scott Wagnon, William Pitz, Charles Westbrook, Guillaume Vanhove

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1 Scopus Citations

Abstract

A detailed experimental study of the low-to-intermediate temperature combustion of methylbutene isomers, i.e., branched C5 alkenes, has been undertaken with multiple experimental facilities. Ignition delay times were measured at equivalence ratios 0.5–2.0, 685–1020 K and up to 45 bar condition from two rapid compression machines and showed slight deviation from an Arrhenius behavior for all three isomers, while their reactivity order differs as temperature changes. Sampled intermediates formed during the oxidation process of mixtures at 900–1150 K and 0.82 bar from a flow reactor and at 730 K and 20 bar from a rapid compression machine were analyzed using gas chromatography techniques. Trends in the formation and consumption of sampled intermediates were modeled using a kinetic model developed in this work for all three isomers. Rate of production and sensitivity analyses emphasize the role of double bond-specific reactions governing the global reactivity of these fuels. Additional studies of the addition reactions of HO2 radicals to the double bond and to allylic radicals may improve the model performance.

Original languageAmerican English
Article number112849
Number of pages14
JournalCombustion and Flame
Volume254
DOIs
StatePublished - 2023

Bibliographical note

Publisher Copyright:
© 2023 The Combustion Institute

NREL Publication Number

  • NREL/JA-5400-86595

Keywords

  • 2-Methyl-1-butene
  • 2-Methyl-2-butene
  • 3-Methyl-1-butene
  • Kinetic modeling
  • Olefins
  • Rapid compression machine

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