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Molecular Mechanics Based Finite Element For Carbon Nanotube Modeling

T.C. Theodosiou1, D.A. Saravanos2

Mechanical Engineering and Aeronautics Dept., University of Patras, Greece
Corresponding author. Applied Mechanics Section, Dept.of Mechanical & Aeronautics Engineering, University Campus, University of Patras, GR-26500, Greece. Tel.: +30-2610-992644, Fax: +30-2610-997234, email:

Computer Modeling in Engineering & Sciences 2007, 19(2), 121-134.


In this paper a new method is introduced for carbon nanotube modeling combining features of Molecular Mechanics and Finite Element Analysis. Repetitive atomic cells are treated as finite elements, whose internal energy is determined by the semi-empirical Brenner molecular potential model; internal forces and linearized stiffness matrices are formulated analytically in order to gain in speed and accuracy, and the resultant discrete system is formulated and solved using the Newton-Raphson method. The presented method is validated through comparisons to numerical and experimental results provided by other researchers. The bending and shearing of CNTs is also simulated.


Cite This Article

Theodosiou, T., Saravanos, D. (2007). Molecular Mechanics Based Finite Element For Carbon Nanotube Modeling. CMES-Computer Modeling in Engineering & Sciences, 19(2), 121–134.

cc This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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