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 long r...

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Main Authors:	Yeak Su Hoe, Che Lokman Jaafar, Ng, Teng Yong
Format:	Article
Language:	English
Published:	Universiti Kebangsaan Malaysia 2012
Online Access:	http://journalarticle.ukm.my/5304/ http://journalarticle.ukm.my/5304/ http://journalarticle.ukm.my/5304/1/13%2520Yeak%2520Su%2520Hoe.pdf

id	ukm-5304
recordtype	eprints
spelling	ukm-53042016-12-14T06:38:03Z http://journalarticle.ukm.my/5304/ Molecular dynamics modeling and simulations of carbon nanotube-based gears Yeak Su Hoe, Che Lokman Jaafar, Ng, Teng Yong 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. Universiti Kebangsaan Malaysia 2012-07 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/5304/1/13%2520Yeak%2520Su%2520Hoe.pdf Yeak Su Hoe, and Che Lokman Jaafar, and Ng, Teng Yong (2012) Molecular dynamics modeling and simulations of carbon nanotube-based gears. Sains Malaysiana, 41 (7). pp. 901-906. ISSN 0126-6039 http://www.ukm.my/jsm/contents.html
repository_type	Digital Repository
institution_category	Local University
institution	Universiti Kebangasaan Malaysia
building	UKM Institutional Repository
collection	Online Access
language	English
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.
format	Article
author	Yeak Su Hoe, Che Lokman Jaafar, Ng, Teng Yong
spellingShingle	Yeak Su Hoe, Che Lokman Jaafar, Ng, Teng Yong Molecular dynamics modeling and simulations of carbon nanotube-based gears
author_facet	Yeak Su Hoe, Che Lokman Jaafar, Ng, Teng Yong
author_sort	Yeak Su Hoe,
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
publisher	Universiti Kebangsaan Malaysia
publishDate	2012
url	http://journalarticle.ukm.my/5304/ http://journalarticle.ukm.my/5304/ http://journalarticle.ukm.my/5304/1/13%2520Yeak%2520Su%2520Hoe.pdf
first_indexed	2023-09-18T19:43:46Z
last_indexed	2023-09-18T19:43:46Z
_version_	1777405763143073792

Molecular dynamics modeling and simulations of carbon nanotube-based gears

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