New Coarse-Grained Model and Its Implementation in Simulations of Graphene Assemblies

Area of Science:

• Materials Science
• Computational Physics
• Nanotechnology

Background:

• Graphene, a single layer of carbon atoms, is the world's strongest material.
• Simulating graphene's mechanical behavior requires accurate potentials like the Tersoff potential.
• Existing models can be complex, necessitating simplified approaches for large-scale simulations.

Purpose of the Study:

• To introduce a novel coarse-grained (CG) potential, TersoffCG, for simulating graphene.
• To develop a simplified CG model for graphene structures, avoiding complex bond definitions.
• To investigate the mechanical properties of multilayer graphene and graphene aerogels using the new potential.

Main Methods:

• Developed TersoffCG potential based on the Tersoff potential's functional form.
• Created a CG model of graphene preserving the atomistic hexagonal pattern.
• Parameterized TersoffCG using structural and energy fitting between CG and atomistic models.
• Simulated multilayer graphene and constructed a graphene aerogel CG model.

Main Results:

• The TersoffCG potential successfully models graphene's structural changes and mechanical properties.
• A CG model of graphene aerogel was constructed, with chemical bonds forming automatically.
• Simulations reproduced the high elasticity of graphene aerogel through compressive and recovery tests.
• The CG model simplifies graphene simulations and offers a new coarse-graining perspective for nanomaterials.

Conclusions:

• TersoffCG is an effective potential for simulating graphene and its assemblies.
• The developed CG model significantly simplifies the simulation process for graphene-based nanomaterials.
• This approach enables the study of graphene materials in applications like environmental protection and aerospace engineering.