Large-Scale Molecular Dynamics Elucidates the Mechanics of Reinforcement in Graphene-Based Composites.

Autor: Suter JL; Centre for Computational Science - University College London, 20 Gordon Street, London, WC1H 0AJ, UK., Vassaux M; Centre for Computational Science - University College London, 20 Gordon Street, London, WC1H 0AJ, UK.; Institut de Physique de Rennes - UMR 6251 CNRS, Université de Rennes, Rennes, 35000, France., Coveney PV; Centre for Computational Science - University College London, 20 Gordon Street, London, WC1H 0AJ, UK.; Advanced Research Computing Centre, University College London, London, WC1E 6BT, UK.; Computational Science Laboratory, Institute for Informatics, Faculty of Science, University of Amsterdam, Amsterdam, 1098XH, The Netherlands.
Jazyk: angličtina
Zdroj: Advanced materials (Deerfield Beach, Fla.) [Adv Mater] 2023 Sep; Vol. 35 (35), pp. e2302237. Date of Electronic Publication: 2023 Jul 20.
DOI: 10.1002/adma.202302237
Abstrakt: Using very large-scale classical molecular dynamics, the mechanics of nano-reinforcement of graphene-based nanocomposites are  examined. 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 lengths for enhancement are approximately 500 nm for graphene and 300 nm and for graphene oxide (GO). 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.
(© 2023 The Authors. Advanced Materials published by Wiley-VCH GmbH.)
Databáze: MEDLINE
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