本文采用ReaxFF反应分子动力学模拟的方法研究了温度对PAH生成初始碳烟颗粒的路径的影响。低温时(400 K),PAH单体分子通过物理成核的方式形成初始碳烟颗粒。中等温度时(1600 K),PAH只能形成二聚物或三聚物,无法发生从气相单体到固相碳烟颗粒的转变。当温度升高到2500 K,PAH通过化学成核形成碳烟颗粒,PAH分子首先分解形成碳链分子,碳链分子相互链接进一步形成富勒烯结构的碳烟颗粒。 In this paper, ReaxFF reaction molecular dynamics simulation method was used to study the effect of temperature on the path of initial soot particles generated by PAH. At low temperature (400 K), PAH monomer molecules form initial soot particles by physical nucleation. At moderate temperatures (1,600 K), PAH can only form dimers or terpolymers, and no transformation from gas phase monomer to solid soot particles can occur. When the temperature rises to 2500 K, the PAH forms soot particles by chemical nucleation. The PAH molecules first decompose to form carbon chain molecules, and the carbon chain molecules are further linked to form fullerene structure soot particles.