Carbon nanotubes (CNTs) are promising for water transport through membranes and for use as nano-pumps. The development of CNT-based nanofluidic devices, however, requires a better understanding of the properties of water molecules in CNTs because they can be very different from those in the bulk. Using all-atom molecular dynamics simulations, we investigate the effect of axial electric fields on the structure of water molecules in CNTs having diameters ranging from (7,7) to (10,10). The water dipole moments were aligned parallel to the electric field, which increases the density of water inside the CNTs and forms ordered ice-like structures. The electric field induces the transition from liquid to ice nanotubes in a wide range of CNT diameters. Moreover, we found an increase in the lifetime of hydrogen bonds for water structures in the CNTs. Fast librational motion breaks some hydrogen bonds, but the molecular pairs do not separate and the hydrogen bonds reform. Thus, hydrogen bonds maintain the water structure in the CNTs, and the water molecules move collectively, decreasing the axial diffusion coefficient and permeation rate.
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28 March 2015
Research Article|
March 23 2015
Structures of water molecules in carbon nanotubes under electric fields
Winarto
;
Winarto
Department of Mechanical Engineering,
Keio University
, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan
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Daisuke Takaiwa;
Daisuke Takaiwa
Department of Mechanical Engineering,
Keio University
, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan
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Eiji Yamamoto;
Eiji Yamamoto
Department of Mechanical Engineering,
Keio University
, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan
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Kenji Yasuoka
Kenji Yasuoka
a)
Department of Mechanical Engineering,
Keio University
, 3-14-1 Hiyoshi, Kohoku-ku, Yokohama 223-8522, Japan
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a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 142, 124701 (2015)
Article history
Received:
December 05 2014
Accepted:
February 19 2015
Citation
Winarto, Daisuke Takaiwa, Eiji Yamamoto, Kenji Yasuoka; Structures of water molecules in carbon nanotubes under electric fields. J. Chem. Phys. 28 March 2015; 142 (12): 124701. https://doi.org/10.1063/1.4914462
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