Journal
NANO LETTERS
Volume 1, Issue 12, Pages 697-702Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nl015640u
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We study the behavior of water droplets confined in a carbon nanotube by means of parallel molecular dynamics simulations. We report radial density profiles, radial hydrogen bond distributions, and contact angles for tube radii ranging from 12.5 to 37.5 Angstrom and for droplets containing up to 4632 water molecules. Our results indicate nonwetting behavior of the pristine CNT at room temperatures.
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