Study on soot evolution under different hydrogen addition conditions at high temperature by ReaxFF molecular dynamics

The physical and chemical properties evolution of soot particles was studied by ReaxFF MD simulation. The dimerization of PAHs, nucleation and coagulation, and graphitization from hydrocarbons to the final soot nanoparticle were investigated, and the chemical effects of the hydrogen addition on the...

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Veröffentlicht in:	Fuel (Guildford) 2020-02, Vol.262, p.116677, Article 116677
Hauptverfasser:	Zhao, Jie, Lin, Yuyu, Huang, Kai, Gu, Mingyan, Lu, Kun, Chen, Ping, Wang, Yang, Zhu, Bencheng
Format:	Artikel
Sprache:	eng
Schlagworte:	Aliphatic hydrocarbons Chemical attack Chemical effects Chemical properties Coagulation Decarburizing Dimerization Evolution Graphitization Growth rate High temperature Hydrocarbons Hydrogen Hydrogen storage Hydrogenation Molecular dynamics Nanoparticles Nucleation Organic chemistry Polycyclic aromatic hydrocarbons ReaxFF MD simulation Ring structures Soot Soot nanoparticle formation Surface growth rate
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