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...
Saved in:
Main Authors: | , , , |
---|---|
Other Authors: | |
Format: | Article |
Language: | English |
Published: |
2022
|
Subjects: | |
Online Access: | https://hdl.handle.net/10356/163563 |
Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
Institution: | Nanyang Technological University |
Language: | English |
id |
sg-ntu-dr.10356-163563 |
---|---|
record_format |
dspace |
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 |
_version_ |
1753801101550813184 |