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The instability of a carbon nanotube containing a polyethylene molecule subjected to compression is investigated using molecular dynamics. A decrease up to 35% in the buckling strain of the (6,6) and (10,10) carbon nanotube/polymer structures due to the attractive van der Waals interaction between the tube wall and the polymer molecule is reported. In particular, the decrease in the buckling strain...
Molecular dynamics are used to study the possibility of separating different species of atom using carbon nanotubes in torsion. The effect of the rate of torsional loading on a carbon nanotube on the separation of helium and carbon atoms encapsulated in the tube is examined and the release of the van der Waals energy for the atom separation is evaluated. The complete separation of atoms using carbon...
The transportation of hydrogen molecules using carbon nanotubes subjected to torsion is studied with molecular dynamics. Molecular dynamics simulations reveal that the transportation in a (10, 0) carbon nanotube is a result of the van der Waals effect through the propagation of the kink initiated at the onset of the tube torsional buckling. In addition, the applied torsional loading rate has an obvious...
The torsional instability of a single-walled carbon nanotube containing C60 fullerenes is investigated using molecular dynamics. A newly revealed observation of a reduction of the shear stiffness of the carbon nanotube filled with C60 fullerenes during torsion shows an unusual local buckling nature of the material instead of a global buckling of an unfilled carbon nanotube at a critical torsional...
The mechanical instability of doubled-walled carbon nanotubes subject to torsion motion is investigated through molecular dynamics. A newly revealed buckling mode with one or three thin, local rims on the outer tube was discovered while the inner tube shows a helically aligned buckling mode in three dimensions. The distinct buckling modes of the two tubes imply the inapplicability of continuum mechanics...
A hybrid continuum mechanics and molecular mechanics model is developed to predict the compressive buckling strain and load for the inelastic buckling of armchair and zigzag carbon nanotubes. The effectiveness of the hybrid model is demonstrated by comparisons of buckling results from the model, molecular dynamics simulations, and continuum models by other workers. The existence of an optimum diameter...
The fracture of carbon nanotubes (CNTs) is studied in this paper. Molecular mechanics models that incorporate the modified Morse potential and reactive empirical bond-order potential are developed to envisage the fracture behavior of perfect CNTs. The tensile strength, fracture strain, and fracture angle under tension are discussed, and special attention is paid to the effects of tube chirality. Explicit...
A monolayer and a few layers of carbon sp 2 -bonded networks were torn and folded by the tip of an atomic force microscope at the steps on newly cleaved highly oriented pyrolytic graphite. It was found that the preferential breaking directions and folding axes are along the symmetry directions of the graphite hexagonal structure. Depending on the force exerted by the tip, breaking may occur...
The electronic structures of pure and boron-doped graphene layers have been investigated using the semi-empirical Molecular Orbital Package (MOPAC) and large clusters of carbon atoms. It is shown that boron-doping on the edge and internal lattice sites of the graphene layer produces very different effects on the electronic structure around the edges. It is found that the substitutional boron atoms...
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