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Reactive sites on the surface of polycyclic aromatic hydrocarbon clusters: A numerical study

Chen, D; Luo, KH; (2020) Reactive sites on the surface of polycyclic aromatic hydrocarbon clusters: A numerical study. Combustion and Flame , 211 pp. 362-373. 10.1016/j.combustflame.2019.09.034. Green open access

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Abstract

The surface growth of soot is a key process in its mass growth, depending crucially on surface properties. In this work, we directly extract the detailed surface properties, such as surface area, number density of reactive sites on a particle and parameter α, from the microscopic configuration of polycyclic aromatic hydrocarbon (PAH) clusters. Five representative PAHs, including pyrene (C16H10), coronene (C24H12), ovalene (C32H14), hexabenzocoronene (C42H18) and circumcoronene (C54H18), are used to build the model configurations of nascent soot. We develop a numerical scheme to determine the detailed surface properties based on the approximation of solvent-excluded surface. The assumption of spherical particles is found to introduce a large uncertainty in the estimation of the surface area, and the error can be a factor of 2.5 in the worst case. The number density of atoms or sites on cluster surfaces does not depend on the chemical composition of a particle larger than 2 nm in diameter, and our study indicates that the number density of hydrogen atoms is overestimated by a factor of 3 in the literature. Finally, we propose a new equation for parameter α, which includes the effects of the size of gaseous species in surface reaction, local temperature, particle size and chemical composition.

Type: Article
Title: Reactive sites on the surface of polycyclic aromatic hydrocarbon clusters: A numerical study
Open access status: An open access version is available from UCL Discovery
DOI: 10.1016/j.combustflame.2019.09.034
Publisher version: https://doi.org/10.1016/j.combustflame.2019.09.034
Language: English
Additional information: This version is the author accepted manuscript. For information on re-use, please refer to the publisher’s terms and conditions.
Keywords: HACA, MD, Parameter alpha, Solvent-excluded surface, PAH
UCL classification: UCL
UCL > Provost and Vice Provost Offices
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Mechanical Engineering
URI: https://discovery.ucl.ac.uk/id/eprint/10085850
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