Investigation of cyclopentyl ring-opening β-scission reaction

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.2025.114073

Dapeng Liu, Aamir Farooq

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Abstract

The β-scission reaction of the cyclopentyl radical plays a crucial role in cyclopentane oxidation and aromatic formation. However, conflicting reports exist in the literature regarding the primary pathway of this reaction. To reconcile this discrepancy, we conducted time-resolved measurements of allyl radicals generated from the β-scission of cyclopentyl radicals. Experiments were carried out in a shock tube, spanning temperatures of 858 – 1159 K and pressures near 1.4 bar. By analyzing the allyl time-histories, we determined the rate coefficients of the ring-opening CC β-scission of cyclopentyl radical and evaluated the predictive capabilities of literature kinetic models. Our findings unequivocally establish the dominance of the CC cleavage pathway, surpassing the CH β-scission pathway and contributing ∼67 % to the overall reactivity. The literature models use rate values that vary by two orders of magnitude and fail to reproduce our experimental results. Implementation of our determined rate coefficients in the existing literature models gave improved prediction accuracy for intermediate species profiles.

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环戊基开环 β 裂解反应研究

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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.