Modelling the interaction of graphene oxide using an atomistic-continuum model

In this paper, we construct a continuum model for graphene oxide based upon the Lerf-Klinowski structure to investigate the interaction forces between sheets of graphene oxide. We use the Lennard-Jones potential and coulombic potential to determine the total potential energy between sheets of graphe...

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Bibliographic Details
Published in:RSC advances 2015-01, Vol.5 (94), p.7762-777
Main Authors: Dyer, Tom, Thamwattana, Ngamta, Jalili, Rouhollah
Format: Article
Language:English
Subjects:
Computer simulation
Dynamical systems
Graphene
Mathematical analysis
Mathematical models
Molecular dynamics
Oxides
Sheets
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Summary:In this paper, we construct a continuum model for graphene oxide based upon the Lerf-Klinowski structure to investigate the interaction forces between sheets of graphene oxide. We use the Lennard-Jones potential and coulombic potential to determine the total potential energy between sheets of graphene oxide. We analytically calculate the interaction forces within the system using sums of hypergeometric functions. Our model is then modified to investigate different levels of hydration and oxidation within the system. Our investigations are reconstructed using the LAMMPS molecular dynamics simulator and we find that the analytical solution quickly and effectively calculates results that match well against our simulation data and values taken from literature. The interaction between layers of graphene oxide is mathematically modelled and optimal interlayer distances are found and supported by MD simulation.
ISSN:2046-2069
2046-2069
DOI:10.1039/c5ra13353j