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The discovery of a buckling instability of a single-walled carbon nanotube wrapped by a polyethylene molecule subjected to compression is reported through molecular mechanics simulations. A decrease up to 44% in the buckling strain of the nano-structure owing to the van der Waals interaction between the two molecules is uncovered. A continuum model is developed to calculate both the interaction between...
Molecular mechanics simulations for graphene bending rigidity are reported through calculations of the strain energy for graphene sheets subjected to a point loading. The rigidity is found to be dependent on the size and the shape of graphene sheets. Moreover, dependence of the rigidity on the deflection is found.
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