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Water Phase Transition Induced by a Stone-Wales Defect in a Boron Nitride Nanotube

Summary: Water Phase Transition Induced by a Stone-Wales Defect in
a Boron Nitride Nanotube
Chang Y. Won and N. R. Aluru*
Department of Mechanical Science and Engineering, Beckman Institute for AdVanced Science
and Technology, UniVersity of Illinois at Urbana-Champaign, Urbana, Illinois 61801
Received May 8, 2008; E-mail: aluru@illinois.edu
Abstract: Boron nitride nanotubes (BNNTs) have been reported to possess superior water permeation
properties. In this work, using molecular dynamics simulations with partial charges, capturing BNNT
polarization effects obtained from quantum calculations, we found that Stone-Wales (SW) defects in a
(5,5) BNNT result in phase transition of water, i.e., a transition between liquid-like phase and vapor-like
phase was observed. The 90 rotation of the BsN bond, SW transformation, in an SW-defective (5,5)
BNNT results in breaking of hydrogen bonding with neighboring water molecules and leads to the existence
of a vapor-like phase near the SW defect. Water transport rate was evaluated by measuring translocation
time. Water in an SW-defective (5,5) BNNT has fewer translocation events, longer translocation time, and
a higher axial diffusion coefficient compared to water in a nondefective (5,5) BNNT.
Subnanometer nanotubes immersed in an ionic solution have
been studied extensively over the past decade due to their wide
range of applications in biological/chemical systems,1,2
fuel cell


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


Collections: Engineering; Materials Science