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

Zhou, Xiaoqi; Meng, Zhisen; Picaud, Sylvain; Devel, M.; Carrete, Jesús; Zhou, Yulu; Wang, Zhao

doi:10.1021/acsomega.1c03571

Cited by 2 publications

(2 citation statements)

References 41 publications

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“…AIREBO is widely used for hydrocarbon systems due to its high accuracy. Its ability to describe bond rotation and torsion in terms of bond order is particularly important in the modeling of the adsorption process , as the deformation of the adsorbate molecule induced by the substrate, or vice versa, can be accurately represented. − …”

Section: Methodsmentioning

confidence: 99%

Trapping Molecules in a Covalent Graphene–Nanotube Hybrid

Wang

2023

J. Phys. Chem. B

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This study employs molecular dynamics simulations to examine the physisorption behavior of hydrocarbon molecules on a covalent graphene–nanotube hybrid nanostructure. The results indicate that the adsorbed molecules undergo self-diffusion into the nanotubes without the need for external driving forces, primarily driven by significant variations in the binding energy throughout different regions. Notably, these molecules remain securely trapped within the tubes even at room temperature, thanks to a “gate” effect observed at the neck region, despite the presence of a concentration gradient that would typically hinder such trapping. This mechanism of passive mass transport and retention holds implications for the storage and separation of gas molecules.

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Section: Methodsmentioning

confidence: 99%

Trapping Molecules in a Covalent Graphene–Nanotube Hybrid

Wang

2023

J. Phys. Chem. B

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“…There has been a great deal of interest in ultrafine (nano) particles because of suspicions of enhanced toxicity, and, as primary traffic particle emissions decreased, the frequency of particle nucleation events increased, contributing to particle number without affecting the total particle mass [3]. However, at the emission exhaust, the homogeneous nucleation [68] of organics is unlikely to occur, compared to heterogeneous processes involving organic vapours and pre-existing particles [69][70][71].…”

Section: Carbon: a Key Component Of Pmmentioning

confidence: 99%

Emissions of Carbonaceous Particulate Matter and Ultrafine Particles from Vehicles—A Scientific Review in a Cross-Cutting Context of Air Pollution and Climate Change

Bessagnet

Allemand²,

Putaud

et al. 2022

Applied Sciences

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Airborne particulate matter (PM) is a pollutant of concern not only because of its adverse effects on human health but also on visibility and the radiative budget of the atmosphere. PM can be considered as a sum of solid/liquid species covering a wide range of particle sizes with diverse chemical composition. Organic aerosols may be emitted (primary organic aerosols, POA), or formed in the atmosphere following reaction of volatile organic compounds (secondary organic aerosols, SOA), but some of these compounds may partition between the gas and aerosol phases depending upon ambient conditions. This review focuses on carbonaceous PM and gaseous precursors emitted by road traffic, including ultrafine particles (UFP) and polycyclic aromatic hydrocarbons (PAHs) that are clearly linked to the evolution and formation of carbonaceous species. Clearly, the solid fraction of PM has been reduced during the last two decades, with the implementation of after-treatment systems abating approximately 99% of primary solid particle mass concentrations. However, the role of brown carbon and its radiative effect on climate and the generation of ultrafine particles by nucleation of organic vapour during the dilution of the exhaust remain unclear phenomena and will need further investigation. The increasing role of gasoline vehicles on carbonaceous particle emissions and formation is also highlighted, particularly through the chemical and thermodynamic evolution of organic gases and their propensity to produce particles. The remaining carbon-containing particles from brakes, tyres and road wear will still be a problem even in a future of full electrification of the vehicle fleet. Some key conclusions and recommendations are also proposed to support the decision makers in view of the next regulations on vehicle emissions worldwide.

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

Cited by 2 publications

References 41 publications

Trapping Molecules in a Covalent Graphene–Nanotube Hybrid

Trapping Molecules in a Covalent Graphene–Nanotube Hybrid

Emissions of Carbonaceous Particulate Matter and Ultrafine Particles from Vehicles—A Scientific Review in a Cross-Cutting Context of Air Pollution and Climate Change

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