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Functionalization effect on the thermal conductivity of graphene-polymer nanocomposites

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 non-equilibrium molecular dynamics 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 of 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 development of new graphene-polymer nanocomposites with tailored thermal properties. The of on both conductivity of and interfacial of systematically Our simulation results indicate that functionalization with grafted hydrocarbon chains can reduce the thermal conductivity of graphene. On the other hand, it can strengthen the coupling between graphene and polymer, and increase the corresponding interfacial thermal conductance. An analytical model was also utilized to predict the thermal conductivity of nanocomposite. It was found that there is a critical value of filler length, beyond which functionalization fails to enhance the overall thermal conductivity of nanocomposite. Furthermore, filler volume fraction of graphene fillers plays a governing role in dictating the overall thermal conductivity of graphene-polymer nanocomposites. Our studies provide an effective approach to enhance the thermal transport in graphene-polymer nanocomposite.