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Published November 15, 2007 | Published
Journal Article Open

Contact angles, ordering, and solidification of liquid mercury in carbon nanotube cavities


Optimized model potentials for mercury-mercury and mercury-carbon interactions are used in molecular dynamics simulations to study wetting and solidification of liquid mercury encapsulated in single-walled carbon nanotubes. The contact angle of mercury in the nanotube cavity increases linearly with wall curvature. The solid-liquid transition becomes less well defined as nanotube diameter decreases, while the melting temperature drops exponentially. A concentric cylindrical-shell structure is predicted for solidified mercury in small (20,20) nanotubes, while a polycrystalline structure appears in larger (40,40) nanotubes.

Additional Information

© 2007 The American Physical Society. (Received 1 August 2007; published 29 November 2007) This work was based on research supported by NSF (CTS-0508096).

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Published - KUTprb07.pdf


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