【摘要】 脂肪链结构对初始碳烟颗粒的形成起着重要作用.为研究碳烟颗粒中脂肪链结构的形成过程,通过Reax FF反应分子动力学的方法研究六苯并苯(C24H12)与气体小分子乙炔(C2H2)、乙烯(C2H4)在2 500 K下生成脂肪链结构的过程,讨论了气体小分子对碳烟中脂肪链结构形成的影响.结果表明,火焰中生成脂肪链结构的方式主要有两种:一是多环芳香烃(PAH)边界上的苯环断裂成链;二是气体小分子(C2H2和C2H4)在PAH边界上的生长成链.并且C2H2的存在更有助于第二种脂肪链结构的形成.更多还原

【Abstract】 Aliphatic chains play an important role in the formation of soot particles. To investigate the formation of aliphatic chains in soot particles,a ReaxFF molecular dynamic(MD)simulation was used to uncover the process of forming aliphatic chains by circumcoronene(C24 H12)and gaseous molecules(C2 H2,C2 H4) at the temperature of2 500 K. Effects of different gaseous molecules were discussed during the process. Results show that there are two ways to generate aliphatic chains in flames:one is that polycyclic aromatic hydrocarbons(PAH)on the boundary of the benzene break into a chain;the other one is that the gaseous molecules grow into chains on the boundary of PAH.And the presence of C2 H2 is more conducive to the formation of the second aliphatic chains.更多还原