Molecular Dynamics and Ab Initio Studies on Nanofluidics in Boron Nitride Nanotubes
Won, Chang Yeon
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https://hdl.handle.net/2142/83934
Description
Title
Molecular Dynamics and Ab Initio Studies on Nanofluidics in Boron Nitride Nanotubes
Author(s)
Won, Chang Yeon
Issue Date
2009
Doctoral Committee Chair(s)
Aluru, Narayana R.
Department of Study
Mechanical Engineering
Discipline
Mechanical Engineering
Degree Granting Institution
University of Illinois at Urbana-Champaign
Degree Name
Ph.D.
Degree Level
Dissertation
Keyword(s)
Engineering, Materials Science
Language
eng
Abstract
We also performed studies on ion selectivity in BNNTs. Specifically, we showed that a finite length (10,10) BNNT with a diameter of 1.356 nm immersed in a reservoir of 1M 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 1M KCl solution can selectively conduct K+ ions through the nanotube. Finally, we also improve the water-BNNT Lennard-Jones (LJ) parameters by using ab initio methods and molecular dynamics simulations. With modified LJ parameters, molecular dynamics simulations of water droplet on hexagonal boron nitride sheet are carried out to determine water contact angle.
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