芳香烃环的裂解与自由基迁移†

IF 3.1 3区化学 Q2 CHEMISTRY, PHYSICAL

Faraday Discussions Pub Date : 2022-02-22 DOI:10.1039/D2FD00012A

Alexander M. Mebel and Michael Frenklach

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引用次数: 1

摘要

本研究对芳环自由基的热分解进行了理论评价。计算了1-萘基、2-萘基、乙酰萘基和芘基自由基的势能面和相关的反应速率系数。采用动力学蒙特卡罗模拟方法研究了乙烯两种烟状层流预混火焰的环裂解速率。模拟结果表明，热芳环裂解速率与重烟火焰中氧自由基分解速率相当。模拟还意外地揭示了快速的内环自由基迁移，其频率与芳香族生长的反应事件相当。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

Cleavage of an aromatic ring and radical migration†

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Cleavage of an aromatic ring and radical migration†

The present study undertakes a theoretical evaluation of thermal decomposition of aromatic-ring radicals. Potential energy surfaces and associated reaction rate coefficients were calculated for 1- and 2-naphthalenyl, acetanaphthylenyl, and pyrenyl radicals. Kinetic Monte-Carlo simulations were performed to examine the rates of ring cleavage in two sooting laminar premixed flames of ethylene. The simulations showed that the thermal aromatic-ring cleavage is comparable in rate to oxyradical decomposition in a heavier-sooting flame. The simulation also revealed, unexpectedly, fast internal ring radical migration, comparable in frequency to reaction events of aromatic growth.

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来源期刊

Faraday Discussions 化学-物理化学

自引率

0.00%

发文量

259

期刊介绍： Discussion summary and research papers from discussion meetings that focus on rapidly developing areas of physical chemistry and its interfaces