Molecular Mechanics Based Finite Element For Carbon Nanotube Modeling
T.C. Theodosiou; and D.A. Saravanos

Source CMES: Computer Modeling in Engineering & Sciences, Vol. 19, No. 2, pp. 121-134, 2007
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Keywords Carbon nanotubes, molecular modeling, finite element, molecular mechanics, nanomechanics
Abstract 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.
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