A reactive molecular dynamics investigation of nanoparticle interactions in hydrocarbon combustion
Author(s)
Sayed Ahmad, Majd
Kritikos, Efstratios M
Giusti, Andrea
Type
Journal Article
Abstract
The use of energetic nanoparticles to tailor the properties of a base liquid fuel has attracted attention due to the possibility of decreasing fuel consumption and increasing control over the combustion process. In this study, the role of nanomaterials in the consumption of hydrocarbon fuel vapor is investigated using reactive molecular dynamics. Simulations are performed with aluminum and iron nanoparticles inside an n-heptane and oxygen gas mixture. The role of atomic charges on the dynamics of nanoparticle-hydrocarbon interactions is also investigated using different charge equilibration methods. Results show that both nanomaterials act as catalysts and enhance fuel decomposition. The decomposition of fuel molecules is initiated by dehydrogenation at the particle’s surface. This reaction path occurs significantly faster than the oxidation and pyrolysis paths observed for n-heptane in absence of nanoparticles. The oxidation in the presence of aluminum is characterized by more rapid particle heating and fragmentation compared to iron. Metal fragments further enhance the reactivity of the system due to a higher surface area available for reactions. The atomic charge distribution was found to affect the kinetics and reactivity of the system, showing that the non-bonded interactions influence the oxidation process. This study confirms that the use of nanomaterials is beneficial to accelerate the decomposition of fuel and that the combustion behavior of the selected hydrocarbon is strongly dependent on the type of nanomaterial used in combination with the base fuel.
Date Issued
2023-08-23
Date Acceptance
2023-05-20
Citation
Combustion Science and Technology, 2023, 195 (4), pp.3281-3295
ISSN
0010-2202
Publisher
Informa UK Limited
Start Page
3281
End Page
3295
Journal / Book Title
Combustion Science and Technology
Volume
195
Issue
4
Copyright Statement
© 2023 The Author(s). Published with license by Taylor & Francis Group, LLC.
This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The terms on which this article has been published allow the posting of the Accepted Manuscript in a repository by the author(s) or with their consent.
This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The terms on which this article has been published allow the posting of the Accepted Manuscript in a repository by the author(s) or with their consent.
License URL
Identifier
http://dx.doi.org/10.1080/00102202.2023.2240451
Publication Status
Published online
Date Publish Online
2023-08-22