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Molecular Dynamics of Thin Mesogene Layer Covering Carbon Nanotube

  • Conference paper
Book cover Nanoplasmonics, Nano-Optics, Nanocomposites, and Surface Studies

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 167))

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Abstract

Classical molecular dynamics simulations were performed for the thin layers covering the carbon nanotube (CNT). Two layers composed of n = 30 and n = 65 mesogenic molecules: 5CB, 6CB, 7CB, and 8CB covering CNT were studied. We investigated the dependence of the dynamics of the mesogenic molecules of the temperature, since the simulations were performed for a wide range of temperature, from T = 210 to 360 K. We studied influence of the temperature on the dynamics of mesogenic molecules. Several structural and dynamical characteristics of mesogenes were calculated: the mean square displacement, self-diffusion coefficient, radial distribution function, activation energy, Lindemann index. Moreover, the comparison of these characteristics with their counterparts of pure clusters (without nanotube) was performed and is presented and discussed. The impact of the CNT on the mesogene clusters is clearly visible.

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Authors and Affiliations

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

    P. Raczyński, V. Raczyńska & Z. Gburski

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  1. P. Raczyński
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  2. V. Raczyńska
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  3. Z. Gburski
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Correspondence to P. Raczyński .

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Editors and Affiliations

  1. Institute of Physics of NASU, Kiev, Ukraine

    Olena Fesenko

  2. Institute of Physics of NASU, Kiev, Ukraine

    Leonid Yatsenko

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Raczyński, P., Raczyńska, V., Gburski, Z. (2015). Molecular Dynamics of Thin Mesogene Layer Covering Carbon Nanotube. In: Fesenko, O., Yatsenko, L. (eds) Nanoplasmonics, Nano-Optics, Nanocomposites, and Surface Studies. Springer Proceedings in Physics, vol 167. Springer, Cham. https://doi.org/10.1007/978-3-319-18543-9_5

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