A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 1

Nitin Lokachari, Goutham Kukkadapu, Hwasup Song, Guillaume Vanhove, Maxence Lailliau, Guillaume Dayma, Zeynep Serinyel, Kuiwen Zhang, Roland Dauphin, Brian Etz, Seonah Kim, Mathias Steglich, Andras Bodi, Gina Fioroni, Patrick Hemberger, Sergey Matveev, Alexander Konnov, Philippe Dagaut, Scott Wagnon, William PitzHenry Curran

Research output: Contribution to journalArticlepeer-review

4 Scopus Citations

Abstract

Di-isobutylene has received significant attention as a promising fuel blendstock, as it can be synthesized via biological routes and is a short-listed molecule from the Co-Optima initiative. Di-isobutylene is also popularly used as an alkene representative in multi-component surrogate models for engine studies of gasoline fuels. However, there is limited experimental data available in the literature for neat di-isobutylene under engine-like conditions. Hence, most existing di-isobutylene models have not been extensively validated, particularly at lower temperatures (< 1000 K). Most gasoline surrogate models include the di-isobutylene sub-mechanism published by Metcalfe et al. [1] with little or no modification. The current study is undertaken to develop a detailed kinetic model for di-isobutylene and validate the model using a wide range of relevant experimental data. Part 1 of this study exclusively focuses on the low- to intermediate temperature kinetics of di-isobutylene. An upcoming part 2 discusses the high-temperature model development and validation of the relevant experimental targets. Ignition delay time measurements for the di-isobutylene isomers were performed at pressures ranging from 15 – 30 bar at equivalence ratios of 0.5, 1.0, and 2.0 diluted in air and in the temperature range 650 – 900 K using two independent rapid compression machine facilities. In addition, measurements of species identified during the oxidation of these isomers were performed in a jet-stirred reactor and in a rapid compression machine. A detailed kinetic model for the di-isobutylene isomers is developed to capture the wide range of new experimental targets. For the first time, a comprehensive low-temperature chemistry submodel is included. The differences in the important reaction pathways for the accurate prediction of the oxidation of the two DIB isomers are compared using reaction path analysis. The most sensitive reactions controlling the ignition delay times of the DIB isomers under the pressure and temperature conditions necessary for autoignition in engines are identified.

Original languageAmerican English
Article number112301
Number of pages17
JournalCombustion and Flame
Volume251
DOIs
StatePublished - 2023

Bibliographical note

See NREL/JA-5400-85355 for part 2

NREL Publication Number

  • NREL/JA-5400-83848

Keywords

  • Chemical kinetics
  • Di-isobutylene
  • Jet-stirred reactor
  • Kinetic modeling
  • Rapid compression machine

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