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近年来,随着环保要求的不断提高,碳氢燃料燃烧过程中多环芳烃(polycyclic aromatic hydrocarbons,PAHs)形成、生长和氧化的详细反应动力学研究成为热点。该文通过更新的层流预混火焰中描述丁烷热分解、氧化,苯的形成,多环芳烃生成及氧化等过程的详细机制反应模型,对层流预混C4H10/O2/Ar稳态火焰中芳香烃和多环芳烃的形成和生长进行动力学模拟计算,获得火焰中反应区和燃尽区反应物、主要燃烧产物、中间组分及PAHs的浓度分布,同时采用敏感系数分析法确定了丁烷火焰中影响PAHs生成的主要基元反应。研究结果表明:采用的更新机制模型能够很好地预测丁烷火焰中大多数低分子量的脂肪烃、燃烧副产物、中间组分及PAHs的浓度分布;丙炔基(H2CCCH)的化合反应是苯环生成的主要反应序列;萘(C10H8)生成的主要步骤是环戊二烯基(c-C5H5)的化合反应,活化分子茚基与c-C5H5反应可以形成大量的菲(C14H10);同时模型更近一步论证了PAHs生成的“脱氢加乙炔”机制。
In recent years, with the continuous improvement of environmental protection requirements, the detailed reaction kinetics of formation, growth and oxidation of polycyclic aromatic hydrocarbons (PAHs) during the combustion of hydrocarbon fuels has become a hot topic. In this paper, a detailed mechanism reaction model describing the thermal decomposition of butane, the formation of benzene, the formation of polycyclic aromatic hydrocarbons (PAHs) and the oxidation of butane is presented in the updated laminar premixed flame. The effects of laminar pre-mixed C4H10 / O2 / Ar steady state flame The formation and growth of aromatic hydrocarbons and polycyclic aromatic hydrocarbons (PAHs) were simulated by kinetics. The concentration of PAHs and reaction products in the reaction zone, combustion products, intermediate components and PAHs in the flame were obtained. The sensitivity coefficient analysis Major elementary reactions affecting the formation of PAHs in butane flame. The results show that the updated mechanism model can predict the concentration distribution of most low molecular weight aliphatic hydrocarbons, combustion by-products, intermediate components and PAHs in butane flame. The chemical reaction of propargyl (H2CCCH) is benzene (C10H8). The main step of the formation of naphthalene (C10H8) is the reaction of cyclopentadienyl (c-C5H5). The reaction between the activated molecule indenyl and c-C5H5 can form a large amount of phenanthrene (C14H10) A closer look at PAHs generated “dehydrogenation plus acetylene ” mechanism.