Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters
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...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
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2019
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| Online Access: | https://hdl.handle.net/10356/80541 http://hdl.handle.net/10220/50370 |
| _version_ | 1826126512028385280 |
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| author | Bowal, Kimberly Martin, Jacob W. Kraft, Markus |
| author2 | School of Chemical and Biomedical Engineering |
| author_facet | School of Chemical and Biomedical Engineering Bowal, Kimberly Martin, Jacob W. Kraft, Markus |
| author_sort | Bowal, Kimberly |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T06:53:30Z |
| format | Journal Article |
| id | ntu-10356/80541 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T06:53:30Z |
| publishDate | 2019 |
| record_format | dspace |
| spelling | ntu-10356/805412023-12-29T06:51:24Z Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters Bowal, Kimberly Martin, Jacob W. Kraft, Markus School of Chemical and Biomedical Engineering Polycyclic Aromatic Hydrocarbons Heterogeneous Engineering::Chemical engineering 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. NRF (Natl Research Foundation, S’pore) Accepted version 2019-11-07T06:20:06Z 2019-12-06T13:51:49Z 2019-11-07T06:20:06Z 2019-12-06T13:51:49Z 2018 Journal Article 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 0008-6223 https://hdl.handle.net/10356/80541 http://hdl.handle.net/10220/50370 10.1016/j.carbon.2018.11.004 en Carbon © 2018 Elsevier Ltd. All rights reserved. This paper was published in Carbon and is made available with permission of Elsevier Ltd. 43 p. application/pdf |
| spellingShingle | Polycyclic Aromatic Hydrocarbons Heterogeneous Engineering::Chemical engineering Bowal, Kimberly Martin, Jacob W. Kraft, Markus Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters |
| title | Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters |
| title_full | Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters |
| title_fullStr | Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters |
| title_full_unstemmed | Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters |
| title_short | Partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters |
| title_sort | partitioning of polycyclic aromatic hydrocarbons in heterogeneous clusters |
| topic | Polycyclic Aromatic Hydrocarbons Heterogeneous Engineering::Chemical engineering |
| url | https://hdl.handle.net/10356/80541 http://hdl.handle.net/10220/50370 |
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