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Issue 14, 2018
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Elucidating the amphiphilic character of graphene oxide

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Abstract

The amphiphilic character of graphene oxide was analysed in terms of its interfacial activities, using atomistic molecular dynamics. Graphene oxides at four different degrees of oxygenation were investigated considering both the effects of oxidation and carboxyl edge-functionalization. Solvation free energies are strongly negative and of increasing magnitude with the concentration for all systems, even in the toluene phase, indicating that GO presents a favourable solvation in both pure liquids as well as interfaces. The PMF results indicate that only the R20 system is slightly active at the water/vacuum interface, with a PMF minimum of about −2.6 kJ mol−1. Both analyses, free energy and PMF, indicate that all systems with higher oxygen concentrations have lower free energy in water than in toluene, while the R20 system opposes this tendency. Comparison between the reduced GOs (20%) shows that edge-functionalised systems were more active than basal-functionalized systems, indicating that oxygen concentration plays a more relevant role than the distribution of functional groups.

Graphical abstract: Elucidating the amphiphilic character of graphene oxide

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Publication details

The article was received on 02 Feb 2018, accepted on 06 Mar 2018 and first published on 07 Mar 2018


Article type: Paper
DOI: 10.1039/C8CP00797G
Citation: Phys. Chem. Chem. Phys., 2018,20, 9507-9515
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    Elucidating the amphiphilic character of graphene oxide

    A. J. Paulista Neto and E. E. Fileti, Phys. Chem. Chem. Phys., 2018, 20, 9507
    DOI: 10.1039/C8CP00797G

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