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


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.