TY - JOUR
T1 - A chloride ion-selective boron nitride nanotube
AU - Won, Chang Y.
AU - Aluru, N. R.
N1 - Funding Information:
We thank Prof. Eric Jakobsson for helpful discussions. This research was supported by NSF under Grant Nos. 0328162, 0120978, 0506660, and 0801294.
PY - 2009/8/27
Y1 - 2009/8/27
N2 - 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.
AB - 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.
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U2 - 10.1016/j.cplett.2009.07.064
DO - 10.1016/j.cplett.2009.07.064
M3 - Article
AN - SCOPUS:68949125431
SN - 0009-2614
VL - 478
SP - 185
EP - 190
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 4-6
ER -