雷亚克夫
烟灰
激进的
化学
成核
分子动力学
氢原子萃取
热解
光化学
乙炔
芳基
分子
有机化学
化学工程
计算化学
燃烧
氢键
烷基
工程类
作者
Hongliang Yuan,Wenjun Kong,Fengshan Liu,Dongping Chen
标识
DOI:10.1016/j.ces.2018.10.020
摘要
The transformations from polycyclic aromatic hydrocarbons (PAHs) to polymers and finally to young soot were simulated under different initial conditions at flame temperatures using Reax-FF MD. At low temperatures, PAH heterogeneous nucleation is mainly through physical interactions, but these clusters are not stable at higher temperatures. The molecular dynamics simulation results at 1450 K suggested that soot growth at intermediate temperature and low radical concentration conditions mainly controlled by chemical reactions involving carbon addition directly, without hydrogen abstraction. Some branched chains can be added to the PAH edges and small PAHs grow into dimers, trimers, or larger molecules through combination with unsaturated aliphatic hydrocarbons. At higher temperatures, radical-molecule reactions, such as via the HACA mechanism, reactions of aryl radicals and aryl-acetylene, and radical-radical reactions involving the combination of two aryl radicals, are dominant in soot formation because of high radical concentrations.
科研通智能强力驱动
Strongly Powered by AbleSci AI