Journal
CHEMICAL ENGINEERING SCIENCE
Volume 63, Issue 8, Pages 2047-2056Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ces.2007.12.035
Keywords
carbon nanotubes; confined water; molecular dynamics
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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.
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