Polar curved polycyclic aromatic hydrocarbons in soot formation
In this paper, we consider the impact of polar curved polycyclic aromatic hydrocarbons (cPAH) on the process of soot formation by employing electronic structure calculations to determine the earliest onset of curvature integration and the binding energy of curved homodimers. The earliest (smallest s...
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sg-ntu-dr.10356-1075802023-12-29T06:53:18Z Polar curved polycyclic aromatic hydrocarbons in soot formation Menon, Angiras Martin, Jacob W. Bowal, Kimberly Slavchov, Radomir I. Akroyd, Jethro Mosbach, Sebastian Kraft, Markus School of Chemical and Biomedical Engineering Curved Polycyclic Aromatic Hydrocarbons Flexoelectric Dipole Engineering::Chemical engineering In this paper, we consider the impact of polar curved polycyclic aromatic hydrocarbons (cPAH) on the process of soot formation by employing electronic structure calculations to determine the earliest onset of curvature integration and the binding energy of curved homodimers. The earliest (smallest size) onset of curvature integration was found to be a six ring PAH with at least one pentagonal ring. The σ bonding in the presence of pentagons led to curvature, however, the π bonding strongly favored a planar geometry delaying the onset of curvature and therefore the induction of a flexoelectric dipole moment. The binding energies of cPAH dimers were found to be of similar magnitude to flat PAH containing one or two pentagons, with an alignment of the dipole moments vectors. For the more curved structures, steric effects reduced the dispersion interactions to significantly reduce the interaction energy compared with flat PAH. Homogeneous nucleation of cPAH at flame temperatures then appears unlikely, however, significant interactions are expected between chemi-ions and polar cPAH molecules suggesting heterogeneous nucleation should be explored. Accepted version 2019-11-05T06:23:29Z 2019-12-06T22:34:44Z 2019-11-05T06:23:29Z 2019-12-06T22:34:44Z 2019 Journal Article Martin, J. W., Bowal, K., Menon, A., Slavchov, R. I., Akroyd, J., Mosbach, S., & Kraft, M. (2019). Polar curved polycyclic aromatic hydrocarbons in soot formation. Proceedings of the Combustion Institute, 37(1), 1117-1123. doi:10.1016/j.proci.2018.05.046 1540-7489 https://hdl.handle.net/10356/107580 http://hdl.handle.net/10220/50333 10.1016/j.proci.2018.05.046 1 37 1117 1123 en Proceedings of the Combustion Institute © 2019 Elsevier. All rights reserved. This paper was published in Proceedings of the Combustion Institute and is made available with permission of Elsevier. 32 p. application/pdf |
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Curved Polycyclic Aromatic Hydrocarbons Flexoelectric Dipole Engineering::Chemical engineering Menon, Angiras Martin, Jacob W. Bowal, Kimberly Slavchov, Radomir I. Akroyd, Jethro Mosbach, Sebastian Kraft, Markus Polar curved polycyclic aromatic hydrocarbons in soot formation |
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In this paper, we consider the impact of polar curved polycyclic aromatic hydrocarbons (cPAH) on the process of soot formation by employing electronic structure calculations to determine the earliest onset of curvature integration and the binding energy of curved homodimers. The earliest (smallest size) onset of curvature integration was found to be a six ring PAH with at least one pentagonal ring. The σ bonding in the presence of pentagons led to curvature, however, the π bonding strongly favored a planar geometry delaying the onset of curvature and therefore the induction of a flexoelectric dipole moment. The binding energies of cPAH dimers were found to be of similar magnitude to flat PAH containing one or two pentagons, with an alignment of the dipole moments vectors. For the more curved structures, steric effects reduced the dispersion interactions to significantly reduce the interaction energy compared with flat PAH. Homogeneous nucleation of cPAH at flame temperatures then appears unlikely, however, significant interactions are expected between chemi-ions and polar cPAH molecules suggesting heterogeneous nucleation should be explored. |
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School of Chemical and Biomedical Engineering |
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School of Chemical and Biomedical Engineering Menon, Angiras Martin, Jacob W. Bowal, Kimberly Slavchov, Radomir I. Akroyd, Jethro Mosbach, Sebastian Kraft, Markus |
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Article |
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Menon, Angiras Martin, Jacob W. Bowal, Kimberly Slavchov, Radomir I. Akroyd, Jethro Mosbach, Sebastian Kraft, Markus |
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Menon, Angiras |
title |
Polar curved polycyclic aromatic hydrocarbons in soot formation |
title_short |
Polar curved polycyclic aromatic hydrocarbons in soot formation |
title_full |
Polar curved polycyclic aromatic hydrocarbons in soot formation |
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Polar curved polycyclic aromatic hydrocarbons in soot formation |
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Polar curved polycyclic aromatic hydrocarbons in soot formation |
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polar curved polycyclic aromatic hydrocarbons in soot formation |
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2019 |
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https://hdl.handle.net/10356/107580 http://hdl.handle.net/10220/50333 |
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1787136777243328512 |