中文摘要：

通过修改化学动力学软件CHEMKINⅢ，建立了正庚烷HCCI燃烧下排放特性数值模拟的多区模型．利用此模型对正庚烷HCCI燃烧下芳香烃（苯）与多环芳烃（萘、菲及芘）的生成及演变规律进行了详细分析．计算中采用了正庚烷的燃烧与分解、多环芳烃生成的详细反应机理（共包括107种组分、542个基元反应）．结果表明，缸内压力变化趋势的计算结果与实验值基本吻合；核心区由于温度较高，其中的正庚烷已充分燃烧，多环芳烃的质量分数极小；边界层区和缝隙区温度较低，尤其是缝隙区，其温度与壁面温度保持一致，正庚烷在其中不能充分燃烧和分解，同时这两个区域成为多环芳烃的主要来源．

英文摘要：

By amending the CHEMKIN Ⅲ chemical kinetics package, the multi-zone model of emission characteristics of n-heptane HCCI combustion was built. The formation and evolution mechanisms of aromatic （benzene） and polycyclic aromatic hydrocarbons （including naphthalene, phenanthrene and pyrene） in n-heptane HCCI combustion were simulated by this model. The detailed reaction mechanisms of combustion of n-heptane and formation of polycyclic aromatic hydrocarbons were adopted （including 107 species, 542 reactions）. The results show that numerical simulation of pressure through this computational model is in good agreement with the experimental results. The mass fraction of polycyclic aromatic hydrocar- bons in the core zones is rather low because of high temperature. Due to low temperature in the boundary layer zone, and especially in the crevice zone, where the temperature is the same as that on the wall, combustion of n-heptane is not suffi- cient. Furthermore, these two zones become the main source of polycyclic aromatic hydrocarbons.