Abstract
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.
Original language | English |
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Pages (from-to) | 2047-2056 |
Number of pages | 10 |
Journal | Chemical Engineering Science |
Volume | 63 |
Issue number | 8 |
DOIs | |
Publication status | Published - Apr 2008 |
Keywords
- Carbon nanotubes
- Confined water
- Molecular dynamics
ASJC Scopus subject areas
- General Chemistry
- General Chemical Engineering
- Industrial and Manufacturing Engineering
- Applied Mathematics