Hydrodynamics of Carbon Nanotubes - Contact Angle and Hydrophobic Hydration
نویسندگان
چکیده
Molecular dynamics simulations are used to study the hydrophobic-hydrophilic behavior of carbon nanotubes in water. We report contact angles for tube diameters ranging from 25 to 75 Å and for droplets containing up to 4632 water molecules. Furthermore, we investigate the interaction between two carbon nanotubes immersed in water and we extract a the hydration acting between the tubes. We find that two (16,0) carbon nanotubes in water exhibit drying of the interstitial water for an initial minimal carbon-carbon distance of 10-12 Å. Finally, a tentative study of a cluster of sixteen carbon nanotubes in water reveals interesting self arranging behavior into carbon nanotube ropes.
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