Zhao Junhua, Jiang Jin-Wu, Wang Lifeng, Guo Wanlin and Timon Rabczuk. Coarse-grained potenti als of sin gle-walled carbo n nanotubes. J. Mech. Phys. Solids, 2014, 71, 197-218.

Journal of the Mechanics and Physics of Solids
Junhua Zhao et al 2014 J. Mech. Phys. Solids 71 197 doi:10.1016/j.jmps.2014.06.011

Coarse-grained potenti als of single-walled carbon nanotubes
Zhao Junhua, Jiang Jin-Wu, Wang Lifeng, Guo Wanlin and Timon Rabczuk

wlguo@nuaa.edu.cn
State Key Laboratory of Mechanics and Control of Mechanical Structures, Key Laboratory for Intelligent Nano Materials and Devices of the Ministry of Education and Institute of Nanoscience, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, People's Republic of China

Dates
Issue 71 (11 June 2014)
Received 27 May 2013 Received in revised form 7 June 2014 Accepted 11 June 2014 Available online 16 July 2014

Abstract

We develop the coarse-grained (CG) potentials of single-walled carbon nanotubes (SWCNTs) in CNT bundles and buckypaper for the study of the static and dynamic behaviors. The explicit expressions of the CG stretching, bending and torsion potentials for the nanotubes are obtained by the stick-spiral and the beam models, respectively. The non-bonded CG potentials between two different CG beads are derived from analytical results based on the cohesive energy between two parallel and crossing SWCNTs from the van der Waals interactions. We show that the CG model is applicable to large deformations of complex CNT systems by combining the bonded potentials with non-bonded potentials. Checking against full atom molecular dynamics calculations and our analytical results shows that the present CG potentials have high accuracy. The established CG potentials are used to study the mechanical properties of the CNT bundles and buckypaper efficiently at minor computational cost, which shows great potential for the design of micro- and nanomechanical devices and systems.

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