WWJHNK_NL_2001

Molecular Dynamics Simulation of Contact Angles of Water Droplets in Carbon Nanotubes

T. Werder, J. H. Walther, R. L. Jaffe, T. Halicioglu, F. Noca, P. Koumoutsakos, Nano Letters, 1(12), 697-702, 2001

ABSTRACT

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 Å 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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