Abstract

The formation and oxidation of polycyclic aromatic hydrocarbons (PAHs) precursors during the combustion of n-, sec-, iso- and tert-butanol are computationally investigated at an equivalence ratio of 1.5, an initial pressure of 1.0 atm and a temperature range from 800 to 2000 K in a perfectly stirred reactor. The results indicate that branched chain structure led to an increase in the mole fraction of PAHs. Tert-butanol has the greatest ability in forming PAHs, it can be attributed to the advantage in the β-C–H bonds number. The rate of production analysis reveals that for the butanol isomers with the hydroxyl (OH) group attached to a terminal carbon (n- and iso-butanol), the role of OH radical in the oxidation process of PAHs is enhanced. Compared to the other three butanol isomers, a significant increase in the contribution ratios of C₅ and C₉ pathways to the formation of PAHs for tert-butanol is observed.

中文翻译：

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四种丁醇异构体燃烧中多环芳烃的形成和氧化的比较研究

摘要

在当量比为1.5，初始压力为1.0 atm，温度范围为800的条件下，对正，仲，异和叔丁醇燃烧过程中多环芳烃（PAHs）前体的形成和氧化进行了研究。在完全搅拌的反应器中达到2000 K 结果表明，支链结构导致PAHs的摩尔分数增加。叔丁醇具有最大的形成PAH的能力，这可以归因于β-C–H键数的优势。产率分析表明，对于羟基（OH）基团连接到末端碳原子上的丁醇异构体（正和异-丁醇）中，OH自由基在PAHs氧化过程中的作用得到增强。相较于其它三种丁醇异构体，在C的贡献比率一个显著增加₅和C _9种途径形成多环芳烃为叔丁醇是观察。