Zhou, Yuxin published the artcileMolecular Dynamics Study on the Condensation of PAH Molecules on Quasi Soot Surfaces, Synthetic Route of 191-07-1, the publication is Journal of Physical Chemistry A (2022), 126(4), 630-639, database is CAplus and MEDLINE.
In this paper, the condensation efficiency of polycyclic aromatic hydrocarbon (PAH) mols. up to coronene, from 500 to 2000 K, is calculated based on hundreds of collisions between a PAH mol. and the quasi soot surface, which is composed of stacked coronene mols. with periodic boundary conditions, using mol. dynamics simulations. The results show that the condensation efficiency increases with the PAH mol. 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 mol. 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.
Journal of Physical Chemistry A published new progress about 191-07-1. 191-07-1 belongs to catalysis-chemistry, auxiliary class Electronic Materials, name is Coronene, and the molecular formula is C18H10, Synthetic Route of 191-07-1.
Referemce:
https://courses.lumenlearning.com/boundless-chemistry/chapter/catalysis/,
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