Water infiltration behaviours in carbon nanotubes under quasi-static and dynamic loading conditions

Guoxin CAO, Yu QIAO, Qulan ZHOU, Xi CHEN*

*Corresponding author for this work

Research output: Journal PublicationsJournal Article (refereed)peer-review

40 Citations (Scopus)

Abstract

The mechanisms of pressure-driven water infiltration into single walled carbon nanotubes are explored using molecular dynamics simulations. Both quasi-static and dynamic loading conditions are investigated, and the influence of tube size is examined. Under quasi-static loading, the water molecules flow into the tube via surface diffusion at a low pressure and when the external pressure reaches a critical value, the infiltrated water flux can sharply increase to a steady state. Upon dynamic loading, the nominal infiltration length per unit external work is employed to measure the comprehensive effect of the loading rate. It is found that such factor is larger (i.e. infiltration is easier) at a lower loading rate and a larger tube size, which is closely related with the interactions between water molecules and nanotube wall atoms.

Original languageEnglish
Pages (from-to)1267-1274
Number of pages8
JournalMolecular Simulation
Volume34
Issue number10-15
DOIs
Publication statusPublished - Sept 2008
Externally publishedYes

Bibliographical note

Acknowledgements:
The study was supported by The Army Research Office under Grant no. W911NF-05-1-0288 and by National Science Foundation CMMI-0643726.

Keywords

  • Carbon nanotube
  • Infiltration
  • Loading rate
  • Pressure
  • Water

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