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Structural effects on the growth of large polycyclic aromatic hydrocarbons by C_2H_2

机译：C_2H_2对大多环芳烃生长的结构作用

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摘要

Soot particles are composed of planar and curved polycyclic aromatic hydrocarbons with different types of reactive sites, where their growth and oxidation reactions occur. This study presents the effect of curvatures in PAHs present in soot on their growth in the flame environment. For this, six planar and curved model PAH molecules having five to nine aromatic rings with armchair and zigzag sites are selected. Density functional theory (B3LYP functional and 6-311G (d,p) basis set) is used to study the reaction energetics for their growth through hydrogen-abstraction-C2H2-addition mechanism that is primarily used in all soot models for their chemical growth. The rate constants evaluated using transition state theory for the reactions involved in the mechanism are provided. Through energetics and kinetics comparison, the differences in the reactivity of planar and curved PAHs at different site types are observed. The growth at armchair site was found to be sensitive to the PAH structure, with the curved one having higher growth rate at all temperatures between 1000 and 2500K studied in this work. The PAH curvature had less impact on the growth at zigzag sites of the model PAHs. The fast conversion of planar PAH to a curved one through ring addition and the high growth rate of curved PAHs at low temperatures suggests that tortuous PAHs can also be present in nascent soot. (C) 2019 The Combustion Institute. Published by Elsevier Inc. All rights reserved.
机译：烟灰颗粒由具有不同类型的反应性位点的平面和弯曲的多环芳烃组成，其中它们的生长和氧化反应发生。该研究介绍了烟囱在烟雾中存在的PAHS中的效果对火焰环境的生长。为此，选择具有五至九个芳环的六个平面和弯曲的模型PAH分子，其具有扶手椅和锯齿状位点。密度函数理论（B3LYP功能和6-311g（D，P）基础集）用于研究通过氢吸收-C2H2-添加机制来生长的反应能量，主要用于所有烟灰模型的化学生长。提供了使用过渡状态理论评价的速率常数，用于涉及该机制中涉及的反应。通过能量和动力学比较，观察到不同部位类型的平面和弯曲PAHs反应性的差异。发现扶手椅的增长对PAH结构敏感，在这项工作中研究了1000至2500K之间的所有温度的弯曲率高的弯曲率。 PAH曲率对模型PAHS的Z字形位点的生长影响较小。平面Pah到弯曲的一个通过环形的快速转化为弯曲的PAHs在低温下的高生长速率表明，曲折的PAH也可以存在于新生的烟灰中。 （c）2019燃烧研究所。由elsevier Inc.出版的所有权利保留。

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