Generation Trend of Macromolecules in the Thermal Cracking Process of Gasoline Model Molecule by Molecular Dynamics Simulation
Particulates rom gasoline engines is one of the main sources of atmospheric particulate emission in cities.In addition to the gasoline engine technologies and related post-treatment technologies,the compositions of gasoline have a significant impact on particulate emissions.A molecular dynamics study was performed on thermal cracking reaction using C8 gasoline molecules with five different structures,aiming to investigate the influence of molecular structure on the generation characteristics of macromolecular products containing benzene rings.From the perspective of reaction mechanism,the reasons for the formation of macromolecular products was explored by analyzing the reaction process.The results show that the benzene ring-containing free radicals generated from paraxylene will remain stable in the system for a certain period of time,and further produce large-molecule aromatic hydrocarbon products.Alkanes,alkenes and naphthenes need to further grow into macromolecular aromatic products on the basis of benzene ring generated in the system.The greater the number of reactions involved in the formation of benzene rings and the earlier the occurrence time,the more aromatic hydrocarbon products formed during the reaction.
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