Probing the fuel-specific intermediates in the low-temperature oxidation of 1-heptene and modeling interpretation

Chuangchuang Cao, Xiaoyuan Zhang, Yan Zhang, Jiabiao Zou, Yuyang Li*, Jiuzhong Yang, Fei Qi*

*Corresponding author for this work

Research output: Contribution to conferencePosterpeer-review

8 Scopus citations

Abstract

Low temperature (low-T) oxidation of 1-heptene was evaluated in a jet-stirred reactor (JSR) over the temperatures of 450 K–800 K, 770 Torr and equivalence ratios of 0.5–2.0. The intermediates were identified and quantified using synchrotron vacuum ultraviolet photoionization mass spectrometry (SVUV-PIMS) and gas chromatography combined with mass spectrometry (GC–MS). The SVUV-PIMS experiment combined with quantum chemistry calculation of ionization energy enabled the identification of fuel-specific intermediates, including C7 alkenylperoxy radical and hydroperoxides. Among them, alkenylperoxy radical, diolefinic-hydroperoxide and cyclic ether hydroperoxide have not been detected in alkene oxidation before. To accurately identify and quantify other fuel-specific intermediates, e.g., aldehyde and cyclic ether isomers, the GC–MS experiment was carried out under the same conditions as the SVUV-PIMS experiment. A detailed low-T oxidation model of 1-heptene was developed, which could reasonably capture the fuel oxidation rate and negative temperature coefficient behaviors observed. The present model could not only interpret the formation of different kinds of hydroperoxides and predict their temperature windows, but also capture the formation of 2-heptenal, hexanal and heptanal, and branched tetrahydrofurans, which are derived from the H-abstraction by OH, OH addition and H addition reactions of 1-heptene, respectively, revealing that the competition between these reactions can be well characterized.

Original languageEnglish (US)
Pages385-394
Number of pages10
DOIs
StatePublished - 2021
Event38th International Symposium on Combustion, 2021 - Adelaide, Australia
Duration: Jan 24 2021Jan 29 2021

Conference

Conference38th International Symposium on Combustion, 2021
Country/TerritoryAustralia
CityAdelaide
Period01/24/2101/29/21

Keywords

  • 1-heptene
  • Fuel-specific intermediates
  • Kinetic model
  • Low-temperature oxidation
  • SVUV-PIMS

ASJC Scopus subject areas

  • General Chemical Engineering
  • Mechanical Engineering
  • Physical and Theoretical Chemistry

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