Influence of water model and nanotube rigidity on the density of water in carbon nanotubes

Research output: Contribution to journalArticle

Authors

Colleges, School and Institutes

External organisations

  • University of Cyprus

Abstract

The density of water calculated through molecular dynamic simulations using different water models and rigid/flexible carbon nanotubes is studied. A previous equation, determined in an earlier work in order to correlate density and nanotube diameter, is tested against these new data. It is demonstrated that this equation provides a reasonable approximation for all the configurations investigated. It is also confirmed that the use of flexible nanotube models does not bring any significant improvement and the average carbon dislocation is small compared to the size of the water molecules. Comparison between SPC/E and TIP3P models, furthermore, shows that the first model leads to polygonal water structures, which are not evident in the other case.

Details

Original languageEnglish
Pages (from-to)2793-2797
Number of pages5
JournalChemical Engineering Science
Volume63
Issue number10
Publication statusPublished - May 2008

Keywords

  • Carbon nanotubes, Confined water, Molecular dynamics