Molecular mechanics simulations of graphene using finite elements
Keywords:
graphene, molecular mechanics, specialty finite elementsAbstract
This paper demonstrates a modelling approach for graphene and related nanostructures by embedding molecular mechanics equations into finite element codes. Atomistic interactions are modelled using specialty finite elements, based on analytical expressions of molecular mechanics equations. The major advantages of the proposed approach can be summarised as: (i) direct integration into well-established software; (ii) more realistic representation than other similar approaches; and (iii) user-friendly way to create an atomistic structure. Examples of incorporating the developed finite elements into Abaqus are also demonstrated. The introduced approach does not claim to replace other well-established molecular mechanics/ dynamics software, but to provide a more intuitive structural modelling approach for graphene.
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