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

Journal Article


Abstract


  • 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.

UOW Authors


Publication Date


  • 2015

Citation


  • Dyer, T., Thamwattana, N. & Jalili, R. (2015). Modelling the interaction of graphene oxide using an atomistic-continuum model. RSC Advances: an international journal to further the chemical sciences, 5 (94), 77062-77070.

Scopus Eid


  • 2-s2.0-84941711533

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/4484

Has Global Citation Frequency


Number Of Pages


  • 8

Start Page


  • 77062

End Page


  • 77070

Volume


  • 5

Issue


  • 94

Place Of Publication


  • United Kingdom

Abstract


  • 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.

UOW Authors


Publication Date


  • 2015

Citation


  • Dyer, T., Thamwattana, N. & Jalili, R. (2015). Modelling the interaction of graphene oxide using an atomistic-continuum model. RSC Advances: an international journal to further the chemical sciences, 5 (94), 77062-77070.

Scopus Eid


  • 2-s2.0-84941711533

Ro Metadata Url


  • http://ro.uow.edu.au/eispapers/4484

Has Global Citation Frequency


Number Of Pages


  • 8

Start Page


  • 77062

End Page


  • 77070

Volume


  • 5

Issue


  • 94

Place Of Publication


  • United Kingdom