Abstract
In this paper, the density, hydrogen bonding and self-diffusivity of water confined in carbon nanotubes are investigated. Molecular dynamics is used to simulate a large variety of nanotubes with various water models. Our results produce, for the first time, the complete trend of these properties from narrow nanotubes, where water shows particularly anomalous behaviour, to large ones where its characteristics are similar to those of bulk.
Original language | English |
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Pages (from-to) | 671-678 |
Number of pages | 8 |
Journal | Molecular Simulation |
Volume | 34 |
Issue number | 7 |
DOIs | |
Publication status | Published - Jun 2008 |
Keywords
- Carbon nanotubes
- Confined water
- Molecular dynamics
- Water properties
ASJC Scopus subject areas
- Chemistry(all)
- Information Systems
- Chemical Engineering(all)
- Modelling and Simulation
- Materials Science(all)
- Condensed Matter Physics