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Title: Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters
Authors: Bowal, Kimberly
Martin, Jacob W.
Kraft, Markus
Keywords: Polycyclic Aromatic Hydrocarbons
Engineering::Chemical engineering
Issue Date: 2018
Source: Bowal, K., Martin, J. W., & Kraft, M. (2019). Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters. Carbon, 143, 247-256. doi:10.1016/j.carbon.2018.11.004
Series/Report no.: Carbon
Abstract: The morphologies of heterogeneous clusters of polycyclic aromatic hydrocarbons (PAHs) are investigated using molecular modelling. Clusters of up to 100 molecules containing combinations of the different sized PAHs circumcoronene, coronene, ovalene, or pyrene are evaluated. Replica exchange molecular dynamics simulations using an all-atom force field parameterised for PAHs sample many configurations at high and low temperatures to determine stable low energy structures. The resulting cluster structures are evaluated using molecular radial distances and coordination numbers, and are found to be independent of initial configuration and the cluster sizes studied. Stable clusters consist of stacked PAHs in a core-shell structure, where the larger PAHs are found closer to the cluster core and the smaller PAHs are located on the cluster surface. This work provides novel insight into the molecular partitioning of heterogeneous aromatic clusters, with particular relevance to the structure of nascent soot particles.
ISSN: 0008-6223
DOI: 10.1016/j.carbon.2018.11.004
Schools: School of Chemical and Biomedical Engineering 
Rights: © 2018 Elsevier Ltd. All rights reserved. This paper was published in Carbon and is made available with permission of Elsevier Ltd.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:SCBE Journal Articles

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