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

JL Suter and M Vassaux and PV Coveney, ADVANCED MATERIALS, 35 (2023).

DOI: 10.1002/adma.202302237

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.

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