Continuum - Molecular Modeling of Graphene Lattice
Paper in proceedings, 2010
In the present contribution we address the modeling of graphene membranes - the thinnest membrane structure man ever has produced. Due to the covalent bond configuration of the Carbon, the nano-membranes are predicted to have promising electrical as well as mechanical properties;
resonators, force/mass sensors and nanoswitches are some examples of the future graphene's applications.
A hierarchy of modeling approaches are investigated in order to assess the proper scale bridging strategy with respect to graphene membrane structures. Accurate models, such as Ab-Initio (AI) and Density Function Theory (DFT), are exploited and compared to a first order homogenized, higher scale Molecular Dynamics (MD) approach for a set of planar unit lattices. The lower scale AI, DFT and MD-models are conveniently used to model the behavior of small to medium size lattices,
whereas the extension to large scale lattices and membrane structures becomes overly computationally demanding.