Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons
In this paper, we estimate the degree of crosslinking within soot particles making use of reactive molecular dynamics simulations of mechanical properties of crosslinked polycyclic aromatic hydrocarbons (PAH). Representative systems of PAH (pyrene, coronene, ovalene and circumpyrene) with a density...
| Huvudupphovsmän: | , , , , , |
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| Materialtyp: | Journal Article |
| Språk: | English |
| Publicerad: |
2021
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| Länkar: | https://hdl.handle.net/10356/152214 |
| _version_ | 1826114764440338432 |
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| author | Pascazio, Laura Martin, Jacob W. Botero, Maria L. Sirignano, Mariano D’Anna, Andrea Kraft, Markus |
| author2 | School of Chemical and Biomedical Engineering |
| author_facet | School of Chemical and Biomedical Engineering Pascazio, Laura Martin, Jacob W. Botero, Maria L. Sirignano, Mariano D’Anna, Andrea Kraft, Markus |
| author_sort | Pascazio, Laura |
| collection | NTU |
| description | In this paper, we estimate the degree of crosslinking within soot particles making use of reactive molecular dynamics simulations of mechanical properties of crosslinked polycyclic aromatic hydrocarbons (PAH). Representative systems of PAH (pyrene, coronene, ovalene and circumpyrene) with a density similar to soot and with varying degrees of crosslinking were built. Uniaxial tensile test simulations were carried out on the systems and the yield stress of each sample was calculated. The hardness was estimated from the yield stress using an empirical conversion constant and the obtained values were compared with nanoindentation experiments of soot particles. The results show that mature ethylene and diesel soot particles are expected to present a degree of crosslinking between 2.1–3.0 and 3.0–3.5, respectively, to have a value comparable to the hardness found experimentally. Finally, an MD simulation of nanoindentation of a particle of crosslinked coronene molecules provided an alternative means to compute the empirical constant used to convert the yield stress in hardness. These results reveal the importance of crosslinking reactions during soot maturation that give rise to a structure in which the majority of aromatics are aliphatically linked in a 3D network. |
| first_indexed | 2024-10-01T03:44:29Z |
| format | Journal Article |
| id | ntu-10356/152214 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T03:44:29Z |
| publishDate | 2021 |
| record_format | dspace |
| spelling | ntu-10356/1522142023-12-29T06:46:57Z Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons Pascazio, Laura Martin, Jacob W. Botero, Maria L. Sirignano, Mariano D’Anna, Andrea Kraft, Markus School of Chemical and Biomedical Engineering Cambridge Centre for Advanced Research and Education in Singapore (CARES) Engineering::Chemical engineering Molecular Dynamics Reactive Force Field In this paper, we estimate the degree of crosslinking within soot particles making use of reactive molecular dynamics simulations of mechanical properties of crosslinked polycyclic aromatic hydrocarbons (PAH). Representative systems of PAH (pyrene, coronene, ovalene and circumpyrene) with a density similar to soot and with varying degrees of crosslinking were built. Uniaxial tensile test simulations were carried out on the systems and the yield stress of each sample was calculated. The hardness was estimated from the yield stress using an empirical conversion constant and the obtained values were compared with nanoindentation experiments of soot particles. The results show that mature ethylene and diesel soot particles are expected to present a degree of crosslinking between 2.1–3.0 and 3.0–3.5, respectively, to have a value comparable to the hardness found experimentally. Finally, an MD simulation of nanoindentation of a particle of crosslinked coronene molecules provided an alternative means to compute the empirical constant used to convert the yield stress in hardness. These results reveal the importance of crosslinking reactions during soot maturation that give rise to a structure in which the majority of aromatics are aliphatically linked in a 3D network. National Research Foundation (NRF) Accepted version This project is supported by the National Research Foundation (NRF), Prime Minister’s Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) program. 2021-07-22T08:40:55Z 2021-07-22T08:40:55Z 2019 Journal Article Pascazio, L., Martin, J. W., Botero, M. L., Sirignano, M., D’Anna, A. & Kraft, M. (2019). Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons. Combustion Science and Technology, 193(4), 643-663. https://dx.doi.org/10.1080/00102202.2019.1668380 0010-2202 https://hdl.handle.net/10356/152214 10.1080/00102202.2019.1668380 2-s2.0-85073995315 4 193 643 663 en Combustion Science and Technology This is an Accepted Manuscript of an article published by Taylor & Francis in Combustion Science and Technology on 30 Sep 2019, available online: http://www.tandfonline.com/10.1080/00102202.2019.1668380. application/pdf |
| spellingShingle | Engineering::Chemical engineering Molecular Dynamics Reactive Force Field Pascazio, Laura Martin, Jacob W. Botero, Maria L. Sirignano, Mariano D’Anna, Andrea Kraft, Markus Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons |
| title | Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons |
| title_full | Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons |
| title_fullStr | Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons |
| title_full_unstemmed | Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons |
| title_short | Mechanical properties of soot particles : the impact of crosslinked polycyclic aromatic hydrocarbons |
| title_sort | mechanical properties of soot particles the impact of crosslinked polycyclic aromatic hydrocarbons |
| topic | Engineering::Chemical engineering Molecular Dynamics Reactive Force Field |
| url | https://hdl.handle.net/10356/152214 |
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