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Thin Layer of Cyclodextrins on Graphene—MD Simulations

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Nanomaterials and Nanocomposites, Nanostructure Surfaces, and Their Applications

Part of the book series: Springer Proceedings in Physics ((SPPHY,volume 246))

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Abstract

The molecular dynamics of β-cyclodextrins on graphene was investigated using the computer simulation technique. The β-cyclodextrin molecules spread over the graphene sheet but they do not adhere to the single carbon atoms of graphene. Instead, they are mobile and diffuse over the graphene surface. The dynamics of β-cyclodextrin molecules on graphene have been studied, for a range of temperatures and densities. Several important observables were calculated and analyzed in our computer simulation experiment: mean square displacement, translational diffusion coefficient, and Lindemann index.

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Acknowledgements

We would like to thank the PL Grid supercomputers network for sharing computational resources.

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Authors and Affiliations

  1. Silesian Centre for Education and Interdisciplinary Research, Institute of Physics, University of Silesia in Katowice, 75 Pułku Piechoty 1a, 41-500, Chorzów, Poland

    D. Makieła & Z. Gburski

  2. Katowice Institute of Information Technologies, Mickiewicza 29, 40-085, Katowice, Poland

    Z. Gburski

Authors
  1. D. Makieła
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  2. Z. Gburski
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Correspondence to Z. Gburski .

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Editors and Affiliations

  1. National Academy of Sciences of Ukraine, Institute of Physics, Kyiv, Ukraine

    Olena Fesenko

  2. National Academy of Sciences of Ukraine, Institute of Physics, Kyiv, Ukraine

    Leonid Yatsenko

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Makieła, D., Gburski, Z. (2021). Thin Layer of Cyclodextrins on Graphene—MD Simulations. In: Fesenko, O., Yatsenko, L. (eds) Nanomaterials and Nanocomposites, Nanostructure Surfaces, and Their Applications . Springer Proceedings in Physics, vol 246. Springer, Cham. https://doi.org/10.1007/978-3-030-51905-6_20

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