Influence of Onion-like Carbonaceous Particles on the Aggregation Process of Hydrocarbons - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue ACS Omega Année : 2021

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

Résumé

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.
Fichier principal
Vignette du fichier
acsomega.1c03571.pdf (5.6 Mo) Télécharger le fichier
Origine Fichiers éditeurs autorisés sur une archive ouverte

Dates et versions

hal-03411398 , version 1 (09-12-2021)

Licence

Identifiants

Citer

Xiaoqi Zhou, Zhisen Meng, Sylvain Picaud, Michel Devel, Jesús Carrete, et al.. Influence of Onion-like Carbonaceous Particles on the Aggregation Process of Hydrocarbons. ACS Omega, 2021, 6 (42), pp.27898-27904. ⟨10.1021/acsomega.1c03571⟩. ⟨hal-03411398⟩
32 Consultations
16 Téléchargements

Altmetric

Partager

Gmail Mastodon Facebook X LinkedIn More