Ion interactions with the carbon nanotube surface in aqueous solutions: understanding the molecular mechanisms

Andrey I. Frolov, Alex G. Rozhin, Maxim V. Fedorov

Research output: Contribution to journalArticle

38 Citations (Scopus)


We study the molecular mechanisms of alkali halide ion interactions with the single-wall carbon nanotube surface in water by means of fully atomistic molecular dynamics simulations. We focus on the basic physical-chemical principles of ion-nanotube interactions in aqueous solutions and discuss them in light of recent experimental findings on selective ion effects on carbon nanotubes.

Original languageEnglish
Pages (from-to)2612-2616
Number of pages5
Issue number12
Publication statusPublished - 23 Aug 2010



  • molecular simulations
  • nanotube modeling
  • nanotubes
  • photoluminescence
  • specific salt effects
  • dynamics simulations
  • biomolecular simulations
  • biomedical applications
  • hydrophobic surface
  • hydration
  • thermodynamics
  • metal ions
  • solvents

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