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Estimation of mechanical properties of single wall carbon nanotubes using molecular mechanics approach

Rao, Subba P and Anandatheertha, Sunil and Naik, Narayana G and Gopalakrishnan, S (2015) Estimation of mechanical properties of single wall carbon nanotubes using molecular mechanics approach. In: SADHANA-ACADEMY PROCEEDINGS IN ENGINEERING SCIENCES, 40 (4). pp. 1301-1311.

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Official URL: http://link.springer.com/article/10.1007%2Fs12046-...

Abstract

Molecular mechanics based finite element analysis is adopted in the current work to evaluate the mechanical properties of Zigzag, Armchair and Chiral Single wall Carbon Nanotubes (SWCNT) of different diameters and chiralities. Three different types of atomic bonds, that is Carbon Carbon covalent bond and two types of Carbon Carbon van der Waals bonds are considered in the carbon nanotube system. The stiffness values of these bonds are calculated using the molecular potentials, namely Morse potential function and Lennard-Jones interaction potential function respectively and these stiffness's are assigned to spring elements in the finite element model of the CNT. The geometry of CNT is built using a macro that is developed for the finite element analysis software. The finite element model of the CNT is constructed, appropriate boundary conditions are applied and the behavior of mechanical properties of CNT is studied.

Item Type: Journal Article
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Additional Information: Copy right for this article belongs to the INDIAN ACAD SCIENCES, C V RAMAN AVENUE, SADASHIVANAGAR, P B #8005, BANGALORE 560 080, INDIA
Keywords: Molecular mechanics; single wall carbon nanotube; mechanical properties; finite element method
Department/Centre: Division of Mechanical Sciences > Aerospace Engineering (Formerly, Aeronautical Engineering)
Date Deposited: 24 Sep 2015 06:29
Last Modified: 24 Sep 2015 06:29
URI: http://eprints.iisc.ernet.in/id/eprint/52411

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