The density of water in carbon nanotubes
Kassinos, Stavros C.
SourceChemical Engineering Science
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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 H2 O filling modes are found and a correlation, which relates the density with the nanotube diameter, is proposed. © 2008 Elsevier Ltd. All rights reserved.