On the Consistency of the Exfoliation Free Energy of Graphenes by Molecular Simulations

On the Consistency of the Exfoliation Free Energy of Graphenes by Molecular Simulations

Monolayer graphene is now produced at significant yields, by liquid phase exfoliation of graphites in solvents. This has increased the interest in molecular simulation studies to give new insights in the field. We use decoupling simulations to compute the exfoliation free energy of graphenes in a li...

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Bibliographic Details
Main Authors: Anastasios Gotzias, Elena Tocci, Andreas Sapalidis
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:International Journal of Molecular Sciences
Subjects:
liquid exfoliation
layered materials
decoupling simulations
umbrella sampling
Online Access:https://www.mdpi.com/1422-0067/22/15/8291

Internet

https://www.mdpi.com/1422-0067/22/15/8291

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