Nanoscale physics

Thin layer of ꞵ-cyclodextrins on graphene - the molecular dynamics simulations
Makiela D.1, Gburski Z.1
1 Institute of Physics, Silesian Centre for Education and Interdisciplinary Research, University of Silesia in Katowice, Poland. 
E-mail: zygmunt.gburski@us.edu.pl

The ꞵ-cyclodextrin is oligosaccharide molecule with a toroidal structure, it is composed of seven D-glucose units bonded with α-1,4-glysosidic linkage [1].  
The system composed of graphene plane covered by ꞵ-cyclodextrin molecules   was investigated using the molecular dynamics (MD) simulations (see figure).

     We observed that ꞵ-cyclodextrins are not permanently physisorbed to the single adsorption sites, they migrate over the graphene surface. The dynamics of ꞵ-cyclodextrin molecules in such system 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, pair distribution function, translational diffusion coefficient,  activation energy, Lindemann index. The graphene covered both sides by β-cyclodextrins is hydrophilic, which is often desirable considering future medical applications. 

1. Del Valle, E. M. Cyclodextrins and their uses: a review // Process biochemistry.-2004.-39.-P. 1033–1046.