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Research Paper

Toward Distinct Element Method Simulations of Carbon Nanotube Systems

[+] Author and Article Information
Tyler Anderson, Evgeniya Akatyeva, Ilia Nikiforov

Department of Mechanical Engineering, University of Minnesota, Minneapolis, MN 55455

David Potyondy

 Itasca Consulting Group, Inc., 111 Third Avenue South, Minneapolis, MN 55401

Roberto Ballarini

Department of Civil Engineering, University of Minnesota, Minneapolis, MN 55455

Traian Dumitrică1

Department of Mechanical Engineering, University of Minnesota, Minneapolis, MN 55455td@me.umn.edu

Here, we used σ=3.851Å and ε=4.0meV.

1

Corresponding author.

J. Nanotechnol. Eng. Med 1(4), 041009 (Oct 27, 2010) (4 pages) doi:10.1115/1.4002609 History: Received September 07, 2010; Revised September 14, 2010; Published October 27, 2010; Online October 27, 2010

We propose distinct element method modeling of carbon nanotube systems. The atomic-level description of an individual nanotube is coarse-grained into a chain of spherical elements that interact by parallel bonds located at their contacts. The spherical elements can lump multiple translational unit cells of the carbon nanotube and have both translational and rotational degrees of freedom. The discrete long ranged interaction between nanotubes is included in a van der Waals contact of nonmechanical nature that acts simultaneously with the parallel bonds. The created mesoscopic model is put into service by simulating a realistic carbon nanotube ring. The ring morphology arises from the energy balance stored in both parallel and van der Waals bonds.

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Copyright © 2010 by American Society of Mechanical Engineers
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Figures

Grahic Jump Location
Figure 1

(a) CNT representation as a chain of overlapping spherical elements shown here in 2D. (b) Parallel bond contact model for the interaction of two spherical elements with radius R.

Grahic Jump Location
Figure 2

Result of (5,5)@(10,10)@(15,15) MWCNT ring simulation showing initial and final configurations of relaxation. Light gray (yellow) represents the size of the CNT, while gray (blue) represents the vdW cutoff radii of each ball.

Grahic Jump Location
Figure 3

(a) Schematics for the cross-sectional view of two parallel tubes. (b) The vdW energy versus a normalized intertube center-to-center distance D. Results are shown for three different tube radii. Both exact Eq. 1 (numerical integration) and approximate Eq. 1 evaluations are presented for a comparison.

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