Unexpected indenyl radical formation through thermal decomposition of naphthyl radical at high temperature

IF 5.8 2区工程技术 Q2 ENERGY & FUELS

Combustion and Flame Pub Date : 2025-03-01 DOI:10.1016/j.combustflame.2025.114097

Jun Zhang , Bingzhi Liu , Hong Wang , Jinyang Zhang , Guangxian Xu , Jiao Gao , Yujie Zhao , Jiwen Guan , Zhandong Wang

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Abstract

The present study investigated the thermal decomposition of naphthyl radical, a crucial intermediate in combustion processes, through a comprehensive experimental and theoretical investigation. By subjecting 1-naphthyl and 2-naphthyl to temperatures ranging from 730 to 1280 K in a flow reactor, we identified elusive intermediates and isomeric products using synchrotron photoionization mass spectrometry and gas chromatography/mass spectrometry. Noteworthy findings include the unexpected observation of 1-indenyl and indene, alongside crucial intermediates like 1-methylindene and 1-methylene-1H-indene. The mechanistic analysis uncovered prominent features such as isomerization, α-scission, β-scission, and H-addition in the thermal decomposition of naphthyl radicals, with distinct decomposition pathways elucidating the structure-reactivity relationship. By developing a detailed kinetic model based on calculated reaction pathways and rate constants, our simulations align well with experimental observations for the production of naphthalene, 1,2-diethynylbenzene, and phenylacetylene. The deviations between the simulation and experimental results of 1-indenyl and indene underscore the need for further refinement and development of its reaction mechanism and kinetic data.

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来源期刊

Combustion and Flame 工程技术-工程：化工

CiteScore

9.50

自引率

20.50%

发文量

631

审稿时长

3.8 months

期刊介绍： The mission of the journal is to publish high quality work from experimental, theoretical, and computational investigations on the fundamentals of combustion phenomena and closely allied matters. While submissions in all pertinent areas are welcomed, past and recent focus of the journal has been on: Development and validation of reaction kinetics, reduction of reaction mechanisms and modeling of combustion systems, including: Conventional, alternative and surrogate fuels; Pollutants; Particulate and aerosol formation and abatement; Heterogeneous processes. Experimental, theoretical, and computational studies of laminar and turbulent combustion phenomena, including: Premixed and non-premixed flames; Ignition and extinction phenomena; Flame propagation; Flame structure; Instabilities and swirl; Flame spread; Multi-phase reactants. Advances in diagnostic and computational methods in combustion, including: Measurement and simulation of scalar and vector properties; Novel techniques; State-of-the art applications. Fundamental investigations of combustion technologies and systems, including: Internal combustion engines; Gas turbines; Small- and large-scale stationary combustion and power generation; Catalytic combustion; Combustion synthesis; Combustion under extreme conditions; New concepts.