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Structural and dynamical properties of water surrounding a carbon nanotube - computer simulation study

Marcin Kośmider ,  Mariusz Sokół ,  Zbigniew Dendzik ,  Aleksander Dawid ,  Zygmunt Gburski 

University of Silesia, Institute of Physics, Uniwersytecka 4, Katowice 40-007, Poland

Abstract

Water exhibits many interesting and anomalous features, such as negative volume of melting, density maximum in the normal liquid range, isothermal compressibility minimum in the normal liquid range, increasing fluidity with the increase of pressure, high-mobility transport for H- and OH- ions, a variety of crystalline polymorphs or significant dielectric constant.
In the present paper, we have studied structural and dynamical properties of water in the vicinity of the single-walled carbon nanotubes of various diameters and chiralities, and compare the results with the results for normal water (without nanotube). The influence of water on the nanotube vibrational modes has also been assessed.

 

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Presentation: poster at E-MRS Fall Meeting 2004, Symposium H, by Zbigniew Dendzik
See On-line Journal of E-MRS Fall Meeting 2004

Submitted: 2004-04-30 18:11
Revised:   2009-06-08 12:55