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Sensors 2005, 5(4), 139-147; doi:10.3390/s5040139

Hydration Simulations of a Carbon Nanotube, Immersed in Water, according to the 3-Attractor Water Model

1
Ivanovo State University of Chemistry and Technology, pr. F. Engel’sa,7, Ivanovo, Russia
2
Institute of Chemistry of Solutions RAS, Akademicheskaya, 1, Ivanovo, Russia, 153045.
3
E.N.S.T.A., 32 Boulevard Victor 75739 Paris Cedex France, E-mail muguet@ensta.fr
*
Authors to whom correspondence should be addressed.
Received: 15 December 2004 / Accepted: 7 April 2005 / Published: 8 April 2005
(This article belongs to the Special Issue Papers presented at I3S2003, Paris)
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Abstract

MC simulations of a set of zigzag ((9,0)-(14,0)) and armchair ((6,6)-(10,10))carbon nanotubes immersed in water have been carried out in an NpT-ensemble (512 watermolecules, p=1 bar, T=298 K). Intermolecular interactions were described by BMWpotential according to which, besides the well-known linear water dimer bifurcated andinverted water dimers are metastable. In all cases, it was found that there are large periodicfluctuations of water occupancy inside the nanotubes. Decrease in the size of the nanotubediameter leads to a significant destruction of the H-bond network, and to a bifucarted dimerpopulation increase. Inverted dimer concentration relationship with the nanotube diameter ismore complicated. Population maximum for inverted dimers occurs for diameters of 10-11 å. Water features different intermolecular structures not only inside carbon nanotubesbut also in the outer first hydration shells. The amount of bifurcated and inverted dimers issignificantly more important in the first hydration shell than in bulk water. View Full-Text
Keywords: water; water structure; carbon nanotube; hydration; H-bonds; Monte-Carlo simulation; intermolecular interactions; water potential. water; water structure; carbon nanotube; hydration; H-bonds; Monte-Carlo simulation; intermolecular interactions; water potential.
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MDPI and ACS Style

Bushuev, Y.; Davletbaeva, S.; Muguet, F.F. Hydration Simulations of a Carbon Nanotube, Immersed in Water, according to the 3-Attractor Water Model. Sensors 2005, 5, 139-147.

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