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Article Dans Une Revue Advanced Materials Année : 2023

Large-scale molecular dynamics elucidates the mechanics of reinforcement in graphene-based composites

James Suter
Maxime Vassaux
Peter Coveney

Résumé

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.
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hal-04159456 , version 1 (11-07-2023)

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James Suter, Maxime Vassaux, Peter Coveney. Large-scale molecular dynamics elucidates the mechanics of reinforcement in graphene-based composites. Advanced Materials, 2023, ⟨10.1002/adma.202302237⟩. ⟨hal-04159456⟩
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