Filling carbon nanotubes with liquid acetonitrile

Carbon nanotubes and acetonitrile are of interest for modern electrochemistry since they are used to make supercapacitors more efficient. In order to assess the feasibility of this setup, molecular dynamics simulations were performed to investigate the hydrophobic degasified single-walled nanotubes filling with liquid acetonitrile. The simulation shows that nanotubes with 10 nm of length can be completely filled with acetonitrile during less than 100 ps. Surprisingly, the filling process is not significantly affected by nanotube diameter and ambient conditions. In general, the ability of small hydrophobic carbon nanotubes to be completely filled with acetonitrile is an important feature for supercapacitors. (C) 2010 Elsevier B.V. All rights reserved.