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 language | English (US) |
---|---|
Pages | 1423-1432 |
Number of pages | 10 |
DOIs | |
State | Published - 2021 |
Event | 38th International Symposium on Combustion, 2021 - Adelaide, Australia Duration: Jan 24 2021 → Jan 29 2021 |
Conference
Conference | 38th International Symposium on Combustion, 2021 |
---|---|
Country/Territory | Australia |
City | Adelaide |
Period | 01/24/21 → 01/29/21 |
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