Exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory

Diamond nanothread (DNT), which has been recently found to outperform other conventional carbon-based nanomaterials, is a promising reinforcer for polymer composites. Here, we find that DNT can significantly improve the frictional resistance of polymethyl methacrylate (PMMA) composites via atomistic...

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Main Authors: Yin, B. B., Huang, J. S., Ji, Weiming, Liew, K. M.
Other Authors: School of Mechanical and Aerospace Engineering
Format: Article
Language:English
Published: 2022
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Online Access:https://hdl.handle.net/10356/163563
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1635632022-12-09T04:23:29Z Exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory Yin, B. B. Huang, J. S. Ji, Weiming Liew, K. M. School of Mechanical and Aerospace Engineering Engineering::Mechanical engineering Diamond Nanothread Frictional Performance Diamond nanothread (DNT), which has been recently found to outperform other conventional carbon-based nanomaterials, is a promising reinforcer for polymer composites. Here, we find that DNT can significantly improve the frictional resistance of polymethyl methacrylate (PMMA) composites via atomistic simulations and density functional theory (DFT) calculations. Results show that the friction coefficient of PMMA composite is reduced by 25.98% with the incorporation of DNT due to the excellent interfacial interactions including vdW interaction and mechanical interlocking. These lead to reduced cohesive energy at the Fe-PMMA interface and lower polymer mobility. The improvement of frictional resistance is more significant by nitrogen-doped DNT (by 43.72%) due to the rougher landscape of molecular electronic potential and larger binding energy, resulting in better interfacial interactions. Besides, it is found that the improvement of frictional resistance by DNT is less significant at elevated temperatures. The degrading mechanisms are attributed to the generation of free volume at the DNT-PMMA interface, which decreases the interfacial shear strength and weakens the interfacial interactions. These findings could make advances towards the understanding of physical mechanisms governing the frictional properties of polymer composites, and provides useful guidance for the design of advanced polymer composites with good service life. The authors gratefully acknowledge the supports provided by the Research Grants Council of the Hong Kong Special Administrative Region, China (Project No. 9043135, CityU 11202721). 2022-12-09T04:23:29Z 2022-12-09T04:23:29Z 2022 Journal Article Yin, B. B., Huang, J. S., Ji, W. & Liew, K. M. (2022). Exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory. Carbon, 200, 10-20. https://dx.doi.org/10.1016/j.carbon.2022.08.051 0008-6223 https://hdl.handle.net/10356/163563 10.1016/j.carbon.2022.08.051 2-s2.0-85136696185 200 10 20 en Carbon © 2022 Elsevier Ltd. All rights reserved.
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Engineering::Mechanical engineering
Diamond Nanothread
Frictional Performance
spellingShingle Engineering::Mechanical engineering
Diamond Nanothread
Frictional Performance
Yin, B. B.
Huang, J. S.
Ji, Weiming
Liew, K. M.
Exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory
description Diamond nanothread (DNT), which has been recently found to outperform other conventional carbon-based nanomaterials, is a promising reinforcer for polymer composites. Here, we find that DNT can significantly improve the frictional resistance of polymethyl methacrylate (PMMA) composites via atomistic simulations and density functional theory (DFT) calculations. Results show that the friction coefficient of PMMA composite is reduced by 25.98% with the incorporation of DNT due to the excellent interfacial interactions including vdW interaction and mechanical interlocking. These lead to reduced cohesive energy at the Fe-PMMA interface and lower polymer mobility. The improvement of frictional resistance is more significant by nitrogen-doped DNT (by 43.72%) due to the rougher landscape of molecular electronic potential and larger binding energy, resulting in better interfacial interactions. Besides, it is found that the improvement of frictional resistance by DNT is less significant at elevated temperatures. The degrading mechanisms are attributed to the generation of free volume at the DNT-PMMA interface, which decreases the interfacial shear strength and weakens the interfacial interactions. These findings could make advances towards the understanding of physical mechanisms governing the frictional properties of polymer composites, and provides useful guidance for the design of advanced polymer composites with good service life.
author2 School of Mechanical and Aerospace Engineering
author_facet School of Mechanical and Aerospace Engineering
Yin, B. B.
Huang, J. S.
Ji, Weiming
Liew, K. M.
format Article
author Yin, B. B.
Huang, J. S.
Ji, Weiming
Liew, K. M.
author_sort Yin, B. B.
title Exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory
title_short Exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory
title_full Exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory
title_fullStr Exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory
title_full_unstemmed Exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory
title_sort exploring frictional performance of diamond nanothread reinforced polymer composites from the atomistic simulation and density functional theory
publishDate 2022
url https://hdl.handle.net/10356/163563
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