Flow reactor pyrolysis of iso-butylbenzene and tert-butylbenzene at various pressures: Insight into fuel isomeric effects on pyrolysis chemistry of butylbenzenes

Yan Zhang, Xiaoyuan Zhang, Chuangchuang Cao, Jiabiao Zou, Tianyu Li, Jiuzhong Yang, Lili Ye, Yuyang Li*

*Corresponding author for this work

Research output: Contribution to conferencePaperpeer-review

5 Scopus citations

Abstract

An experimental and kinetic modeling on the flow reactor pyrolysis of iso-butylbenzene and tert-butylbenzene at 0.04 and 1 atm was carried out. Pyrolysis products were detected and identified using synchrotron vacuum ultraviolet photoionization mass spectrometry, and their mole fractions versus heating temperature were measured. High-pressure-limit and pressure-dependent rate constants of unimolecular decomposition reactions of iso-butylbenzene were calculated using the same method as the theoretical calculation investigation on similar reactions of n-butylbenzene, sec-butylbenzene, and tert-butylbenzene. Furthermore, a pyrolysis model of four butylbenzene isomers was developed from our previous models of n-butylbenzene and sec-butylbenzene and validated by the present experimental data. Modeling analysis was performed to reveal key pathways in fuel decomposition and PAH formation of iso-butylbenzene and tert-butylbenzene. The dominant decomposition reactions of iso-butylbenzene and tert-butylbenzene under pyrolysis conditions are benzylic C–C bond dissociation reactions, while the major products in pyrolysis process were produced by Β- scission reactions of primary radical products. Fuel-specific pathways were found to strongly affected the formation of PAH, especially for indene, naphthalene, and phenanthrene.

Original languageEnglish (US)
Pages1423-1432
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

Bibliographical note

Funding Information:
The research was supported by the National Natural Science Foundation of China ( U1832171 , 91841301 , 91641205 ) and National Key R&D Program of China (2017YFE0123100). The authors appreciate the constructive discussion with Prof. Alexander Mebel.

Keywords

  • Butylbenzene
  • Flow reactor pyrolysis
  • Fuel isomeric effects
  • Kinetic model
  • PAH formation

ASJC Scopus subject areas

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

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