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

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. This article is protected by copyright. All rights reserved.