Formation of ice nanotube with hydrophobic guests inside carbon nanotube

A composite ice nanotube inside a carbon nanotube has been explored by molecular dynamics and grandcanonical Monte Carlo simulations. It is made from an octagonal ice nanotube whose hollow space contains hydrophobic guest molecules such as neon, argon, and methane. It is shown that the attractive interaction of the guest molecules stabilizes the ice nanotube. The guest occupancy of the hollow space is calculated by the same method as applied to clathrate hydrates.

Digital Object Identifer:10.1063/1.2031127 Published with permission from the copyright holder. This is the author's copy of the work, as published in Journal of Chemical Physics, 1 September 2005, Volume 123, Issue 9
Publisher URL: http://dx.doi.org/10.1063/1.2031127
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