Computational Studies of Confined & Externally Flowing Gases on the Mechanical Properties of Carbon
Historically, molecular dynamics simulations have played an important role in elucidating the mechanical responses of carbon nanotubes to external forces. Here, they are used to explore the interactions of carbon nanotubes with gases that are either confined to the nanotube interiors or are external to the nanotubes. The simulations demonstrate that molecules are transported through nanotubes in a manner that is very different from molecular transport through micro-scale pores, and that filled nanotubes have mechanical responses that are significantly different from the responses of empty nanotubes. In addition, the effect of external gas flows on the mechanical responses of nanotubes are quantified and shown to be important. The effect of these results on potential nanotube-based NEMS devices will be discussed.
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