Abstract: Molecular mechanics (MM) method is widely used to simulate the deformation, vibration and buckling of sp2 carbon nanoforms. The MM method can be divided into the standard MM method, based on the direct use of atomic interaction force fields, and the molecular structural mechanics (MSM) method for the problems of deformation, vibration, and buckling of sp2 carbon nanoforms. In the MSM method potential energies of bonded and non-bonded atomic interactions are approximated by potential energies of beam and truss elements. The MM and MSM methods allow to model the mechanical moduli of graphene. In the latter case, it is important to use parameters of force fields and beam elements that most accurately reproduce these mechanical moduli.

Cite: Korobeynikov S.N. , Alyokhin V.V. , Babichev A.V.
The molecular mechanics of single layer graphene sheets
EMN Roma Meeting on Carbon Nanostructures 13-17 May 2019