Thermal conductivity of functionalized graphene-polymer nanocomposite: A non-equilibrium molecular dynamics study

Heat transfer across thermal interface material, such as graphene-polymer composite, is a critical issue for microelectronics thermal management. To improve its thermal performance, we use chemical functionalization on the graphene with hydrocarbon chains in this work. Molecular dynamics simulations are used to identify the thermal conductivity of monolayer graphene and graphene-polymer nanocomposites with and without grafted hydrocarbon chain. The influence of functionalization with hydrocarbon chains on the interfacial thermal conductance of graphene-polyethylene nanocomposites was investigated using a non-equilibrium molecular dynamics (NEMD) simulation. We also study the effects of the graft density (number of hydrocarbon chain) on the thermal conductivity of graphene and the nanocomposite.