Modeling of Nonbonded Interactions in Graphene and Carbon Nanostructures

Friday, October 23, 2015 - 10:00
G28 Benedum Hall
Speaker Information
Dmitry Golovaty
Associate Professor
University of Akron



Abstract or Additional Information

We consider carbon nanostructures that consist of one or more graphene sheets. Each graphene sheet is one-atom thick and contains carbon atoms arranged in a hexagonal lattice. Neighboring atoms within a sheet interact via strong covalent bonds, making graphene essentially inextensible, but amenable to large elastic bending deformation. The interaction between the sheets is of a weak Van-der-Waals-type and allows for a relatively easy sliding.

When upscaled to the macroscopic level, each graphene sheet can be represented by an elastic shell and the energy of interactions within a sheet reduces to an elastic energy. The macroscopic analog of weak interactions is typically thought of as a pressure-type term that depends only on the local distance between the sheets.

In my talk, I will demonstrate that this reduction is not always correct as the weak interactions also depend on relative arrangements of atoms of the neighboring shells. I will discuss how one can borrow from the idea of a Gamma-development from calculus of variations to obtain a macroscopic Ginzburg-Landau-type model for carbon nanostructures. I will also relate mathematical predictions to experimental observations.