Molecular mechanics simulations have been performed to predict the response of boron-nitride nanotubes encapsulated with different numbers of C 60 fullerenes (C 60 @BNNT) during the torsional course. A small number of fullerenes induce a local force to the tube wall and result in an earlier collapse of the tube. But when tubes are filled with a larger number of C 60 molecules, the critical angle of the final global buckling is found to be greatly increased. An obvious decrease of the strain energy and vdW energy is observed at the onset of the global torsional buckling. The higher global buckling angles of BNNTs encapsulated with a larger number of foreign particles are attributed to the requirement of the extra energy to break the stable composite structure.
We report the transport behavior of water molecules along a system of coaxial single-walled carbon nanotubes (SWCNTs) of different diameters with junctions under the driving force of methane molecules. The junctions are potential barriers to the transport of water molecules through SWCNTs. However, methane molecules can overcome these potential barriers and pull the water molecules across the junction region from one compartment to the next. Although a junction is an obstacle to water transport through SWCNTs, the presence of more junctions gives methane molecules a longer lasting driving force that helps them to pull the water molecules out of the SWCNTs.
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