Elucidating the amphiphilic character of graphene oxide

Literature Information

Publication Date 2018-03-07
DOI 10.1039/C8CP00797G
Impact Factor 3.676
Authors

Antenor J. Paulista Neto, Eudes E. Fileti


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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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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