低压富燃预混甲苯火焰的动力学模型研究

发展了包含209个物种和1139个反应的甲苯燃烧模型，并对甲苯在4.0kPa下的富燃预混火焰的化学结构进行了数值模拟. 结果表明本模型能够很好地预测主要火焰物种以及与甲苯向最终产物演化过程相关的中间体的浓度变化. 通过生成速率分析和敏感度分析，得到了在富燃火焰条件下甲苯分解和氧化的主要路径. 结果显示，甲苯在富燃火焰中主要分解为苄基、苯和苯基，而它们又经过解离或氧化过程进一步生成环戊二烯基和炔丙基，并最终生成一氧化碳. 

KINETIC MODELING STUDY OF FUEL-RICH PREMIXED TOLUENE FLAME AT LOW PRESSURE

A kinetic model of toluene combustion, including 209 species and 1139 elementary reactions, was developed and validated on a fuel-rich premixed toluene flame at 30 Torr. According to the good accordance between simulation and experimental results, it is concluded that this model can satisfactorily predict the concentration profiles of major flame species and the key intermediates in the reaction sequences of decomposition and oxidation of toluene. Rates of production and sensitivity analyses of these key intermediates were performed to draw the major reaction pathways concerning the decomposition and oxidation of toluene. It is shown that toluene is mainly decomposed to benzyl radical, benzene and phenyl radical. These decomposition products can subsequently generate cyclopentadienyl radical and propargyl radical, which are then converted into carbon monoxide via further reactions of decomposition and oxidation. The successful simulation of the decomposition and oxidation processes of toluene will be an initial stage to develop the kinetic models of larger aromatic fuels in the near future, which is useful for the prediction of global combustion characteristics of aromatic components in practical fuels. key word] Toluene combustion, kinetic model, decomposition pathways, oxidation pathways