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8315175 
Journal Article 
碳烟成核过程中萘到菲的生长路径研究 
Luo, C; Wei, M; Guo, G 
2020 
Tianjin University 
26 
3 
273-279 
Chinese 
The formation of polycyclic aromatic hydrocarbons(PAHs)in high-temperature environments is an ongoing area of research due to the mismatch between the experimental and simulated concentration profiles of PAHs in flames. In this paper, thermodynamic parameters of PAH growth pathways from naphthalene(C10H8)to phenanthrene(C14H10)via CH3 and C3H3 additions were obtained through quantitative calculations by using M06-2X with 6-311++G(d, p)basis set. In addition, the reaction rate constants of elementary reactions in the modified Arrhenius equation form were calculated, and different growth paths were compared. Results show that H-abstraction reactions via free radical occur more easily than direct hydrogen bonds break. The molecular structures of PAHs have great influences on H-abstraction reactions, as well as C3H3 and CH3 addition reactions. The addition reaction on a methyl or methylene group is highly exothermic without energy barriers. The limiting steps of all the reaction pathways are hydrogen transfer reactions, and the a-path is the optimal path relatively. © 2020, Editorial Office of the Journal of Combustion Science and Technology. All right reserved. 
Naphthalene; PAHs growth pathway; Phenanthrene; Reaction rate constant