260
D. Makieła and Z. Gburski
Fig. 6 The diffusion coefficient of βCD molecule associates with its motion perpendicular to the
graphene sheet
Fig. 7 The diffusion coefficient of βCD molecule for the in-plane motion over the graphene sheet
The values of δL index show that the simulated ensemble is in a stable, twodimensional liquid state on graphene; no phase transition appears for the studied
temperatures 280 K < T < 330 K. The major contribution to δL comes from the
motion of βCD molecules in the ultra-thin molecular layer naturally formed on the
surface of graphene.
In conclusion, the molecular dynamic (MD) computer simulations of βcyclodextrins—graphene systems show that βCD molecules spread all over the
D. Makieła and Z. Gburski
Fig. 6 The diffusion coefficient of βCD molecule associates with its motion perpendicular to the
graphene sheet
Fig. 7 The diffusion coefficient of βCD molecule for the in-plane motion over the graphene sheet
The values of δL index show that the simulated ensemble is in a stable, twodimensional liquid state on graphene; no phase transition appears for the studied
temperatures 280 K < T < 330 K. The major contribution to δL comes from the
motion of βCD molecules in the ultra-thin molecular layer naturally formed on the
surface of graphene.
In conclusion, the molecular dynamic (MD) computer simulations of βcyclodextrins—graphene systems show that βCD molecules spread all over the