Coveney, P;
Suter, JL;
Richardson, RA;
Sinclair, RC;
Vassaux, M;
(2019)
The Role of Graphene in Enhancing the Material Properties of Thermosetting Polymers.
Advanced Theory and Simulations
, 2
(5)
, Article 1800168. 10.1002/adts.201800168.
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Abstract
Graphene continues to attract considerable attention from the materials science community through its potential for improving the mechanical properties of polymer thermosets, yet there remains considerable uncertainty over the underlying mechanisms. The effect of introducing graphene sheets to a typical thermosetting polymer network on mechanical behaviour is explored here through concurrently coupling molecular dynamics with a finite element solver. In this multiscale approach, Graphene is observed to act in two ways: as passive microscopic defects, dispersing crack propagation (high deformation); and as active geometric constraints, impeding polymer conformational changes (low deformation). By contrast, single‐scale atomistic simulations alone predict little measurable difference in the properties of the graphene‐enhanced epoxy resins as compared with the pure polymer case. The multiscale model predicts that epoxy resins reinforced with graphene nanoparticles exhibit enhanced overall elastoplastic properties, reducing strain energy dissipation by up to 70%. Importantly, this is only observed when taking into account the complex boundary conditions, mainly involving shear, arising from coupling physics on length scales separated by five orders of magnitude. The approach herein clearly highlights a novel role of graphene nanoparticles in actively constraining the surrounding polymer matrix, impeding local dissipative mechanisms, and resisting shear deformation.
| Type: | Article |
|---|---|
| Title: | The Role of Graphene in Enhancing the Material Properties of Thermosetting Polymers |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/adts.201800168 |
| Publisher version: | https://doi.org/10.1002/adts.201800168 |
| Language: | English |
| Additional information: | This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| Keywords: | Material properties, multiscale modeling, nanocomposite, polymer thermoset, single‐layer graphene |
| 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/10075430 |
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