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Compression of carbon nanotubes filled with C60, CH4, or Ne: predictions from molecular dynamics simulations
Boris Ni1, Susan B Sinnott, Paul T Mikulski
1Department of Materials Science and Engineering, University of Florida, Gainesville, Florida 32611, USA.
Abstract:
The effect of filling nanotubes with C60, CH4, or Ne on the mechanical properties of the nanotubes is examined. The approach is classical molecular dynamics using the reactive empirical bond order (REBO) and the adaptive intermolecular REBO potentials. The simulations predict that the buckling force of filled nanotubes can be larger than that of empty nanotubes, and the magnitude of the increase depends on the density of the filling material. In addition, these simulations demonstrate that the buckling force of empty nanotubes depends on temperature. Filling the nanotube disrupts this temperature effect so that it is no longer present in some cases.