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

Thomas Werder, Jens Honore Walther, Richard L. Jaffe, Timur Halicioglu, Flavio Noca, Petros Koumoutsakos

Research output: Contribution to journalJournal articleResearchpeer-review

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.
Original languageEnglish
JournalNano Letters
Volume1
Issue number12
Pages (from-to)697-702
ISSN1530-6984
DOIs
Publication statusPublished - 2001
Externally publishedYes

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