Exploring thermal transport in graphene-polymer nanocomposite is significant to its applications with better thermal properties. Interfacial thermal conductance between graphene and polymer matrix plays a critical role in the improvement of thermal conductivity of graphene-polymer nanocomposite. Unfortunately, it is still challenging to understand the interfacial thermal transport between graphene nanofiller and polymer matrix at small material length scale. To this end, using nonequilibrium molecular dynamics (NEMD) simulations, we investigate the interfacial thermal conductance of graphene-polyethylene (PE) nanocomposite. The influence of functionalization with hydrocarbon chains on the interfacial thermal conductance of graphene-polymer nanocomposites was studied, taking into account the effects of model size and thermal conductivity of graphene. An analytical model is also used to calculate the thermal conductivity of nanocomposite. The results are considered to contribute to the development of new graphene-polymer nanocomposites with tailored thermal properties.

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Enhanced dielectric properties of BaTiO3/poly(vinylidene fluoride) nanocomposites for energy storage applications J. Appl. Phys. 113, 034105 (2013); 10.1063/1.4776740The importance of bendability in the percolation behavior of carbon nanotube and graphene-polymer composites

Many biological composite materials such as bone have demonstrated unique mechanical performance, i.e., a combination of superior stiffness and toughness. It has become increasingly clear that the constituents at the nano- and micro-length scales play a critical role in determining the mechanical performance of these biological composites. In this study, the underlying mechanisms governing the mechanical behaviour of the staggered array of mineralised collagen fibrils (MCF) embedded in extra-fibrillar protein matrix were numerically investigated. The evolution of damage zone in protein was estimated using cohesive zone models (CZM). The results indicate that the mechanisms and mechanical behaviour of MCF array are largely dependent on the MCF dimensions and the intrinsic failure energy in extra-fibrillar protein matrix.

Different types of defects can be introduced into graphene during material synthesis, and significantly influence the properties of graphene. In this work, we investigated the effects of structural defects, edge functionalisation and reconstruction on the fracture strength and morphology of graphene by molecular dynamics simulations. The minimum energy path analysis was conducted to investigate the formation of Stone-Wales defects. We also employed out-of-plane perturbation and energy minimization principle to study the possible morphology of graphene nanoribbons with edge-termination. Our numerical results show that the fracture strength of graphene is dependent on defects and environmental temperature. However, pre-existing defects may be healed, resulting in strength recovery. Edge functionalization can induce compressive stress and ripples in the edge areas of graphene nanoribbons. On the other hand, edge reconstruction contributed to the tensile stress and curved shape in the graphene nanoribbons.