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Principles Governing Control of Aggregation and Dispersion of Graphene and Graphene Oxide in Polymer Melts

Suter, JL; Sinclair, RC; Coveney, PV; (2020) Principles Governing Control of Aggregation and Dispersion of Graphene and Graphene Oxide in Polymer Melts. Advanced Materials 10.1002/adma.202003213. (In press). Green open access

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Abstract

Controlling the structure of graphene and graphene oxide (GO) phases is vitally important for any of its widespread intended applications: highly ordered arrangements of nanoparticles are needed for thin‐film or membrane applications of GO, dispersed nanoparticles for composite materials, and 3D porous arrangements for hydrogels. By combining coarse‐grained molecular dynamics and newly developed accurate models of GO, the driving forces that lead to the various morphologies are resolved. Two hydrophilic polymers, poly(ethylene glycol) (PEG) and poly(vinyl alcohol) (PVA), are used to illustrate the thermodynamically stable morphologies of GO and relevant dispersion mechanisms. GO self‐assembly can be controlled by changing the degree of oxidation, varying from fully aggregated over graphitic domains to intercalated assemblies with polymer bilayers between sheets. The long‐term stability of a dispersion is extremely important for many commercial applications of GO composites. For any degree of oxidation, GO does not disperse in PVA as a thermodynamic equilibrium product, whereas in PEG dispersions are only thermodynamically stable for highly oxidized GO. These findings—validated against the extensive literature on GO systems in organic solvents—furnish quantitative explanations for the empirically unpredictable aggregation characteristics of GO and provide computational methods to design directed synthesis routes for diverse self‐assemblies and applications.

Type: Article
Title: Principles Governing Control of Aggregation and Dispersion of Graphene and Graphene Oxide in Polymer Melts
Open access status: An open access version is available from UCL Discovery
DOI: 10.1002/adma.202003213
Publisher version: https://doi.org/10.1002/adma.202003213
Language: English
Additional information: © 2020 The Authors. Published by WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim. This is an open access article under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/).
Keywords: exfoliation dynamics, graphene oxide, multiscale modeling, nanocomposites, polymers
UCL classification: UCL
UCL > Provost and Vice Provost Offices > UCL BEAMS
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry
URI: https://discovery.ucl.ac.uk/id/eprint/10106755
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