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Empirical Potential for Molecular Simulation of Graphene Nanoplatelets

Empirical Potential for Molecular Simulation of Graphene Nanoplatelets

Alexander J Bourque, Gregory C Rutledge

J Chem Phys. 2018 Apr 14;148(14):144709.

PMID: 29655320

Abstract:

A new empirical potential for layered graphitic materials is reported. Interatomic interactions within a single graphene sheet are modeled using a Stillinger-Weber potential. Interatomic interactions between atoms in different sheets of graphene in the nanoplatelet are modeled using a Lennard-Jones interaction potential. The potential is validated by comparing molecular dynamics simulations of tensile deformation with the reported elastic constants for graphite. The graphite is found to fracture into graphene nanoplatelets when subjected to ∼15% tensile strain normal to the basal surface of the graphene stack, with an ultimate stress of 2.0 GPa and toughness of 0.33 GPa. This force field is useful to model molecular interactions in an important class of composite systems comprising 2D materials like graphene and multi-layer graphene nanoplatelets.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
LS71746	Graphene nanoplatelets			Price

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