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)

Abstract

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.

LanguageEnglish
Pages2612-2616
Number of pages5
JournalChemPhysChem
Volume11
Issue number12
DOIs
Publication statusPublished - 23 Aug 2010

Fingerprint

Carbon Nanotubes
carbon nanotubes
Ions
aqueous solutions
Alkali halides
ions
interactions
alkali halides
Nanotubes
Molecular dynamics
nanotubes
molecular dynamics
Water
Computer simulation
water
simulation

Keywords

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

Cite this

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Ion interactions with the carbon nanotube surface in aqueous solutions: understanding the molecular mechanisms. / Frolov, Andrey I.; Rozhin, Alex G.; Fedorov, Maxim V.

In: ChemPhysChem, Vol. 11, No. 12, 23.08.2010, p. 2612-2616.

Research output: Contribution to journalArticle

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AU - Rozhin, Alex G.

AU - Fedorov, Maxim V.

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KW - molecular simulations

KW - nanotube modeling

KW - nanotubes

KW - photoluminescence

KW - specific salt effects

KW - dynamics simulations

KW - biomolecular simulations

KW - biomedical applications

KW - hydrophobic surface

KW - hydration

KW - thermodynamics

KW - metal ions

KW - solvents

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