正庚烷对冲扩散火焰中多环芳烃形成机理的简化

Reduced Kinetic Mechanism of nHeptane Oxidation in Modeling Polycyclic Aromatic Hydrocarbon Formation in Opposed-Flow Diffusion Flames

使用敏感性分析对正庚烷对冲扩散燃烧火焰中多环芳烃生成的详细反应机理(包括108种组分、572个基元反应)进行简化,得到了可与CFD多维模型耦合计算的简化机理,该机理包括56种组分、83个基元反应.简化机理和详细机理的计算结果非常吻合,表明得到的简化机理能够精确地描述正庚烷对冲扩散火焰的燃烧特性,并且能够定量预测多环芳烃(例如苯、萘、菲、芘等)的生成.

A reduced mechanism, which could couple with a multidimensional computational fluid dynamics code for the quantitative description of a reacting flow, was developed for the chemical kinetics of n-heptane oxidation in modeling polycyclic aromatic hydrocarbon formation in opposed-flow diffusion flames. The complete kinetic mechanism, which comprises 572 reactions and 108 species, was reduced to a minor mechanism that includes only 83 reactions and 56 species by using the sensitivity analysis. The results computed with the reduced mechanism are indistinguishable from those predicted using the detailed mechanism, which demonstrate that the model based on this reduced kinetic mechanism can properly describe n-heptane oxidation chemistry and quantitatively predict polycyclic aromatic hydrocarbons （such as benzene, naphthalene, phenanthrene and pyrene） formation in opposedflow diffusion flames.