Influence of Onion-like Carbonaceous Particles on the Aggregation Process of Hydrocarbons

XQ Zhou and ZS Meng and S Picaud and M Devel and J Carrete and GKH Madsen and YL Zhou and Z Wang, ACS OMEGA, 6, 27898-27904 (2021).

DOI: 10.1021/acsomega.1c03571

Molecular dynamics simulations are performed to characterize the nucleation behavior of organic compounds in the gas phase. Six basic molecular species are considered-ethylene, propylene, toluene, styrene, ethylbenzene, and para-xylene-in interaction with onion-like carbon nanostructures that model soot nanoparticles (NPs) at room temperature. We identify a shell-to-island aggregation process during the physisorption of aromatic molecules on the soot surface: The molecules tend to first cover the NP in a shell, on top of which additional adsorbates form island-shaped aggregates. We present results for the binding energy, suggesting that the NPs lead to the formation of more stable molecular aggregates in comparison with the pure gas phase. Our findings describe a plausible microscopic mechanism for the active role of soot in the formation and growth of organic particulate matter.

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