Molecular dynamics modeling and simulations of carbon nanotube-based gears
Yeak, Su Hoe
Che, Lokman Jaafar
Ng, Teng Yong
Date of Issue2012
School of Mechanical and Aerospace Engineering
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.
DRNTU::Engineering::Mechanical engineering::Kinematics and dynamics of machinery
© 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://18.104.22.168/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.