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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Insights into the Decomposition and Oxidation Chemistry of p-Xylene in Laminar Premixed Flames
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Insights into the Decomposition and Oxidation Chemistry of p-Xylene in Laminar Premixed Flames

机译：在层流预混火焰中洞察P-二甲苯的分解和氧化化学

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摘要

This work reports an experimental and kinetic modeling investigation on laminar premixed flame of p-xylene at 0.04 atm and equivalence ratios of 0.75, 1.0, and 1.79. Intermediates such as the p-xylyl radical, p-xylylene, and styrene, as well as polycyclic aromatic hydrocarbons (PAHs), were detected by using synchrotron vacuum ultraviolet photoionization mass spectrometry. Based on our previous aromatic kinetic model, a detailed kinetic model of p-xylene combustion was developed, and the model was validated against the present flame structure data. Model analysis work was also performed in order to reveal the important reactions in p-xylene decomposition and oxidation. The H-abstraction reactions leading to the p-xylyl radical are found to control the consumption of p-xylene in all the three flames. In the rich flame, p-xylyl mainly suffers the H-elimination and isomerization reactions, which produce p-xylylene and the o-xylyl radical, respectively. The further decomposition reactions of the o-xylyl radical contribute to the production of styrene, which is another important C-8 intermediate observed in the rich flame. In the stoichiometric and lean flames, p-xylyl mainly suffers the oxidation reactions by O, which give p-methylbenzaldehyde as major product. The growth pathways of PAHs in the rich flame were also investigated in this work. Indenyl, indene, naphthalene, and phenanthrene were observed as the abundantly produced bicyclic and tricyclic PAHs due to the existence of direct formation pathways from the decomposition of p-xylyl radical.
机译：本文报道了对二甲苯层流预混火焰在0.04atm、当量比分别为0.75、1.0和1.79时的实验和动力学模拟研究。采用同步辐射真空紫外光电离质谱法检测中间体，如对二甲苯基、对二甲苯和苯乙烯，以及多环芳烃（PAHs）。在我们之前的芳烃动力学模型的基础上，建立了详细的对二甲苯燃烧动力学模型，并根据现有的火焰结构数据对该模型进行了验证。为了揭示对二甲苯分解和氧化过程中的重要反应，还进行了模型分析工作。发现导致对二甲苯自由基的H-提取反应可以控制所有三种火焰中对二甲苯的消耗。在富氧火焰中，对二甲苯基主要经历H-消除和异构化反应，分别产生对二甲苯基和邻二甲苯基自由基。邻二甲苯基的进一步分解反应有助于生成苯乙烯，这是在富氧火焰中观察到的另一种重要的C-8中间体。在化学计量比和稀火焰中，对二甲苯基主要通过O进行氧化反应，生成对甲基苯甲醛作为主要产物。本文还研究了多环芳烃在浓烈火焰中的生长途径。茚、茚、萘和菲被认为是大量产生的双环和三环多环芳烃，这是由于对二甲苯自由基分解产生的直接生成途径。

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