Molecular dynamics modeling and simulations of carbon nanotube-based gears

A molecular dynamics (MD) modeling method was applied to investigate the properties of carbon nanotube-based gears (CNT gears). The Brenner's reactive hydrocarbon potential was used in order to calculate the short range interatomic forces. The Lennard-Jones 6-12 (LJ) was used to calculate the l...

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Main Authors: Che, Lokman Jaafar, Ng, Teng Yong, Yeak, Su Hoe
Other Authors: School of Mechanical and Aerospace Engineering
Format: Article
Language:English
Published: 2015
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Online Access:https://hdl.handle.net/10356/107282
http://hdl.handle.net/10220/25530
http://202.185.40.50/jsm/pdf_files/SM-PDF-41-7-2012/13%20Yeak%20Su%20Hoe.pdf
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-1072822023-03-04T17:19:37Z Molecular dynamics modeling and simulations of carbon nanotube-based gears Che, Lokman Jaafar Ng, Teng Yong Yeak, Su Hoe School of Mechanical and Aerospace Engineering DRNTU::Engineering::Mechanical engineering::Kinematics and dynamics of machinery A molecular dynamics (MD) modeling method was applied to investigate the properties of carbon nanotube-based gears (CNT gears). The Brenner's reactive hydrocarbon potential was used in order to calculate the short range interatomic forces. The Lennard-Jones 6-12 (LJ) was used to calculate the long range van der Waals potential for intermolecular interactions between gears. One gear was powered by forcing the atoms near the end of the first CNT to rotate, and a second gear was allowed to rotate by keeping the atoms near the end of second CNT constrained to a cylinder. We used the hybrid minimization to simulate the CNT-gears by coupling the unconstraint conjugate gradient minimization with the one-dimensional minimization, Brent's method. The hybrid minimization was successfully implemented by introducing two regions in CNT gear. The switch function will affect the smoothness of the gear rotation. The switch function also affects the minimization process where simulation time will be reduced. Published version 2015-05-14T03:21:53Z 2019-12-06T22:28:01Z 2015-05-14T03:21:53Z 2019-12-06T22:28:01Z 2012 2012 Journal Article Yeak, S. H., Che, L. J., & Ng, T. Y. (2012). Molecular dynamics modeling and simulations of carbon nanotube-based gears. Sains Malaysiana, 41(7), 901-906. https://hdl.handle.net/10356/107282 http://hdl.handle.net/10220/25530 http://202.185.40.50/jsm/pdf_files/SM-PDF-41-7-2012/13%20Yeak%20Su%20Hoe.pdf en Sains Malaysiana © 2012 Universiti Kebangsaan Malaysia. This paper was published in Sains Malaysiana and is made available as an electronic reprint (preprint) with permission of Universiti Kebangsaan Malaysia. The paper can be found at the following official URL: [http://202.185.40.50/jsm/pdf_files/SM-PDF-41-7-2012/13%20Yeak%20Su%20Hoe.pdf].  One print or electronic copy may be made for personal use only. Systematic or multiple reproduction, distribution to multiple locations via electronic or other means, duplication of any material in this paper for a fee or for commercial purposes, or modification of the content of the paper is prohibited and is subject to penalties under law. 6 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic DRNTU::Engineering::Mechanical engineering::Kinematics and dynamics of machinery
spellingShingle DRNTU::Engineering::Mechanical engineering::Kinematics and dynamics of machinery
Che, Lokman Jaafar
Ng, Teng Yong
Yeak, Su Hoe
Molecular dynamics modeling and simulations of carbon nanotube-based gears
description A molecular dynamics (MD) modeling method was applied to investigate the properties of carbon nanotube-based gears (CNT gears). The Brenner's reactive hydrocarbon potential was used in order to calculate the short range interatomic forces. The Lennard-Jones 6-12 (LJ) was used to calculate the long range van der Waals potential for intermolecular interactions between gears. One gear was powered by forcing the atoms near the end of the first CNT to rotate, and a second gear was allowed to rotate by keeping the atoms near the end of second CNT constrained to a cylinder. We used the hybrid minimization to simulate the CNT-gears by coupling the unconstraint conjugate gradient minimization with the one-dimensional minimization, Brent's method. The hybrid minimization was successfully implemented by introducing two regions in CNT gear. The switch function will affect the smoothness of the gear rotation. The switch function also affects the minimization process where simulation time will be reduced.
author2 School of Mechanical and Aerospace Engineering
author_facet School of Mechanical and Aerospace Engineering
Che, Lokman Jaafar
Ng, Teng Yong
Yeak, Su Hoe
format Article
author Che, Lokman Jaafar
Ng, Teng Yong
Yeak, Su Hoe
author_sort Che, Lokman Jaafar
title Molecular dynamics modeling and simulations of carbon nanotube-based gears
title_short Molecular dynamics modeling and simulations of carbon nanotube-based gears
title_full Molecular dynamics modeling and simulations of carbon nanotube-based gears
title_fullStr Molecular dynamics modeling and simulations of carbon nanotube-based gears
title_full_unstemmed Molecular dynamics modeling and simulations of carbon nanotube-based gears
title_sort molecular dynamics modeling and simulations of carbon nanotube-based gears
publishDate 2015
url https://hdl.handle.net/10356/107282
http://hdl.handle.net/10220/25530
http://202.185.40.50/jsm/pdf_files/SM-PDF-41-7-2012/13%20Yeak%20Su%20Hoe.pdf
_version_ 1759854846362517504