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