Paper Citing NAMD - Abstract
Alexiadis, Alessio; Kassinos, Stavros
The density of water in carbon nanotubes
CHEMICAL ENGINEERING SCIENCE, 63:2047-2056, APR 2008
In this paper, the density of water confined in carbon nanotubes of different sizes and chirality is calculated. Molecular dynamics is used to simulate the spontaneous filling of the nanotube with water molecules coming from an external bath. Three H2O filling modes are found and a correlation, which relates the density with the nanotube diameter, is proposed. (C) 2008 Elsevier Ltd. All rights reserved.
