Coarse‐grained modeling and simulation of graphene sheets based on a discrete hyperelastic approach

Abstract

SUMMARYA discrete hyperelastic model was developed in this paper for a single atomic layer of graphene structure that was originally planar. This model can be viewed as an extension to the well-known continuum hyperelastic model. Based on the discrete nature of the atomic structure, the notion of discrete mapping and the concept of spatial secant were introduced. The spatial secant served as a deformation measure that provided a geometric exact mapping in the discrete sense between the atomistic and continuum representations. By incorporating a physics-based interatomic potential, the corresponding discrete hyperelastic model was then established. After an introduction of the model, the computational implementation using the Galerkin finite element and/or meshfree method was outlined. The computational framework was then applied to study of the mechanics of graphene sheets. Extensive comparisons with full-scale molecular mechanics simulations and experimental measurement were made to illustrate the robustness of this approach.

An automatic method for generating carbon nanostructure atomistic models using hexagonal meshes with properly distributed defects

“…Therefore, molecular dynamics (MD) simulation is an indispensable approach for studying carbon nanostructures (CNS). Because modeling is the primary step in the MD simulation , it has been a recurrent topic in the last 20 years. Existing modeling methods and software packages can automatically generate simple atomistic models, but as the research on nanomaterials continues to develop and its applications continue to extend, increasingly complicated CNS are designed theoretically or discovered in the laboratory.…”