Abstract

Combined density functional theory and molecular dynamics simulations were performed to investigate ionic selectivity of boron nitride nanotubes (BNNTs). A finite-length (10, 10) BNNT with a diameter of 1.356 nm immersed in a reservoir of 1 M KCl solution can selectively conduct Cl- ions, while K+ ions barely reach the center of the nanotube and do not conduct. In contrast, a (10, 10) single-walled carbon nanotube of approximately the same diameter immersed in a 1 M KCl solution can selectively conduct K+ ions through the nanotube. We investigate the potential of mean force analysis, binding energy calculations, the water structure, and its orientation, to explain the selectivity of BNNT.

Original languageEnglish (US)
Pages (from-to)185-190
Number of pages6
JournalChemical Physics Letters
Volume478
Issue number4-6
DOIs
StatePublished - Aug 27 2009

Fingerprint

boron nitrides
Nanotubes
Chlorides
nanotubes
chlorides
Ions
ions
selectivity
Single-walled carbon nanotubes (SWCN)
Binding energy
Density functional theory
Molecular dynamics
binding energy
carbon nanotubes
boron nitride
molecular dynamics
density functional theory
Water
Computer simulation
water

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

A chloride ion-selective boron nitride nanotube. / Won, Chang Y.; Aluru, N. R.

In: Chemical Physics Letters, Vol. 478, No. 4-6, 27.08.2009, p. 185-190.

Research output: Contribution to journalArticle

Won, Chang Y. ; Aluru, N. R. / A chloride ion-selective boron nitride nanotube. In: Chemical Physics Letters. 2009 ; Vol. 478, No. 4-6. pp. 185-190.
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