A comprehensive experimental and kinetic modeling study of di-isobutylene isomers: Part 2

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

Research output: Contribution to journalArticlepeer-review

3 Scopus Citations

Abstract

A wide variety of high temperature experimental data obtained in this study complement the data on the oxidation of the two di-isobutylene isomers presented in Part I and offers a basis for an extensive validation of the kinetic model developed in this study. Due to the increasing importance of unimolecular decomposition reactions in high-temperature combustion, we have investigated the di-isobutylene isomers in high dilution utilizing a pyrolysis microflow reactor and detected radical intermediates and stable products using vacuum ultraviolet (VUV) synchrotron radiation and photoelectron photoion coincidence (PEPICO) spectroscopy. Additional speciation data at oxidative conditions were also recorded utilizing a plug flow reactor at atmospheric pressure in the temperature range 725–1150 K at equivalence ratios of 1.0 and 3.0 and at residence times of 0.35 s and 0.22 s, respectively. Combustion products were analyzed using gas chromatography (GC) and mass spectrometry (MS). Ignition delay time measurements for di-isobutylene were performed at pressures of 15 and 30 bar at equivalence ratios of 0.5, 1.0, and 2.0 diluted in ‘air’ in the temperature range 900–1400 K using a high-pressure shock-tube facility. New measurements of the laminar burning velocities of di-isobutylene/air flames are also presented. The experiments were performed using the heat flux method at atmospheric pressure and initial temperatures of 298–358 K. Moreover, data consistency was assessed with the help of analysis of the temperature and pressure dependencies of laminar burning velocity measurements, which was interpreted using an empirical power-law expression. Electronic structure calculations were performed to compute the energy barriers to the formation of many of the product species formed. The predictions of the present mechanism were found to be in adequate agreement with the wide variety of experimental measurements performed.

Original languageAmerican English
Article number112547
Number of pages18
JournalCombustion and Flame
Volume251
DOIs
StatePublished - 2023

Bibliographical note

See NREL/JA-5400-83848 for part 1

NREL Publication Number

  • NREL/JA-5400-85355

Keywords

  • Burning velocity
  • Di-isobutylene
  • Kinetic modeling
  • Pyrolysis, ignition delay

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