Flow reactor pyrolysis of iso-butylbenzene and tert-butylbenzene at various pressures: Insight into fuel isomeric effects on pyrolysis chemistry of butylbenzenes
| Autor: | Yan Zhang, Tianyu Li, Yuyang Li, Xiaoyuan Zhang, Lili Ye, Jiabiao Zou, Chuangchuang Cao, Jiuzhong Yang |
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| Rok vydání: | 2021 |
| Předmět: |
chemistry.chemical_classification
Mechanical Engineering General Chemical Engineering Polycyclic aromatic hydrocarbon Phenanthrene Dissociation (chemistry) chemistry.chemical_compound Reaction rate constant chemistry Computational chemistry Physical and Theoretical Chemistry Indene Pyrolysis Chemical decomposition Naphthalene |
| Zdroj: | Proceedings of the Combustion Institute. 38:1423-1432 |
| ISSN: | 1540-7489 |
| DOI: | 10.1016/j.proci.2020.06.222 |
| Popis: | This work reports an experimental and kinetic modeling investigation on the flow reactor pyrolysis of iso-butylbenzene and tert-butylbenzene at 0.04 and 1 atm. 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 in this work using the same method as the theoretical calculation investigation on similar reactions of n-butylbenzene, sec-butylbenzene and tert-butylbenzene reported by Belisario-Lara et al. [J. Phys. Chem. A, 122 (2018) 3980–4001]. 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 polycyclic aromatic hydrocarbon (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 are produced by β-scission reactions of primary radical products. Fuel-specific pathways are found to strongly affect the formation of PAHs, especially for indene, naphthalene and phenanthrene. Fuel isomeric effects on the pyrolysis of four butylbenzene isomers were also analyzed with special concerns on the fuel decomposition and PAH formation processes. Different sidechain structures result in different distributions of major products, while different formation pathways and concentrations of precursors lead to different formation tendency of typical PAHs. |
| Databáze: | OpenAIRE |
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