Molecular Dynamics Study on the Condensation of PAH Molecules on Quasi Soot Surfaces

YX Zhou and QZ Chu and DY Hou and DP Chen and XQ You, JOURNAL OF PHYSICAL CHEMISTRY A, 126, 630-639 (2022).

DOI: 10.1021/acs.jpca.1c09366

In this paper, the condensation efficiency of polycyclic aromatic hydrocarbon (PAH) molecules up to coronene, from 500 to 2000 K, is calculated based on hundreds of collisions between a PAH molecule and the quasi soot surface, which is composed of stacked coronene molecules with periodic boundary conditions, using molecular dynamics simulations. The results show that the condensation efficiency increases with the PAH molecular mass but decreases as the temperature increases, following a Gaussian function. Meanwhile, when the presence of aliphatic chains on soot particle surfaces is considered, the condensation efficiency can be lowered by up to 40%, being affected more significantly at higher temperatures. A condensation efficiency model is thus proposed from the molecular trajectories. Finally, when this newly proposed PAH condensation efficiency model is adopted, better agreement with the experiments is achieved in predicting soot volume fractions of an ethylene/oxygen/ nitrogen mixture in a tandem jet-stirred reactor and a plug-flow reactor.

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