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

Summary: A chloride ion-selective boron nitride nanotube
Chang Y. Won, N.R. Aluru *
Department of Mechanical Science and Engineering, Beckman Institute for Advanced Science and Technology, University of Illinois at Urbana-Champaign,
Urbana, IL 61801, United States
a r t i c l e i n f o
Article history:
Received 9 April 2009
In final form 20 July 2009
Available online 24 July 2009
a b s t r a c t
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 ClĄ
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 calcula-
tions, the water structure, and its orientation, to explain the selectivity of BNNT.
Ó 2009 Elsevier B.V. All rights reserved.

  

Source: Aluru, Narayana R. - Department of Mechanical and Industrial Engineering, University of Illinois at Urbana-Champaign

 

Collections: Engineering; Materials Science