Suter, James L;
Vassaux, Maxime;
Coveney, Peter V;
(2023)
Large-Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene-Based Composites.
Advanced Materials
, Article e2302237. 10.1002/adma.202302237.
(In press).
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Abstract
Using very large-scale classical molecular dynamics we examine the mechanics of nano-reinforcement of graphene-based nanocomposites. Our simulations show that significant quantities of large, defect-free and predominantly flat graphene flakes are required for successful enhancement of materials properties in excellent agreement with experimental and proposed continuum shear-lag theories. The critical length for enhancement is approximately 500nm and 300nm for graphene and GO respectively. The reduction of Young's modulus in GO results in a much smaller enhancement of the composite's Young's modulus. The simulations reveal that the flakes should be aligned and planar for optimal reinforcement. Undulations substantially degrade the enhancement of materials properties.
| Type: | Article |
|---|---|
| Title: | Large-Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene-Based Composites |
| Location: | Germany |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1002/adma.202302237 |
| Publisher version: | https://doi.org/10.1002/adma.202302237 |
| 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 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: | Graphene, graphene-oxide, molecular simulation, polymer nanocomposites, shear-lag models |
| 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/10174226 |
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