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oai:www.ideals.illinois.edu:2142/83934 2023-07-11 col_2142_5131 col_2142_14787 com_2142_5130 com_2142_9630 com_2142_234

Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs U of I Only 134 p. Aluru, Narayana R. Won, Chang Yeon 2015-09-25T21:12:46Z 2015-09-25T21:12:46Z 10000-01-01 2009 2009 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. Made available in DSpace on 2015-09-25T21:12:46Z (GMT). No. of bitstreams: 2 license.txt: 4848 bytes, checksum: 96035ab3f5e1c23cc7138a224ce498bd (MD5) 3363113.pdf: 3998788 bytes, checksum: b09d470ac0652edf3612afe35ff485c1 (MD5) Previous issue date: 2009 Embargo set by: Seth Robbins for item 85215 Lift date: Forever Reason: Restricted to the U of I community idenfinitely during batch ingest of legacy ETDs Thesis (Ph.D.)--University of Illinois at Urbana-Champaign, 2009. http://hdl.handle.net/2142/83934 (MiAaPQ)AAI3363113 eng Engineering, Materials Science Molecular Dynamics and Ab Initio Studies on Nanofluidics in Boron Nitride Nanotubes text Mechanical Engineering Mechanical Engineering University of Illinois at Urbana-Champaign Dissertation Ph.D.