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To achieve high thermal conductivity (k) of polymer graphene nanocomposites,it is critically important to achieve efficient thermal coupling betweengraphene and its surrounding polymers through effective functionalizationschemes. In this work, we demonstrate that edge-functionalization of graphenenanoplatelets (GnPs) can enable a larger enhancement of effective thermalconductivity in polymer-graphene nanocomposites, relative to basal planefunctionalization. Effective thermal conductivity for edge case is predicted,through molecular dynamics simulations, to be up to 48% higher relative tobasal plane bonding for 35 wt.% graphene loading with 10 layers thicknanoplatelets. This unique result opens up promising new avenues for achievinghigh thermal-conductivity polymer materials, which is of key importance for awide range of thermal management technologies. The anisotropy of thermaltransport in single layer graphene leads to very high in-plane thermalconductivity (~2000 W/mK) compared to the low out-of-plane thermal conductivity(~10 W/mK). Likewise, in multilayer graphene nanoplatelet (GnP), the thermalconductivity across the layers is even lower due to the weak van der Waalsbonding between each pair of layers. Edge functionalization couples the polymerchains to the high in-plane thermal conduction pathway of graphene, thusleading to high overall high composite thermal conductivity. Basal-planefunctionalization, however, lowers the thermal resistance between the polymerand the surface graphene sheets of the nanoplatelet only, causing the heatconduction through inner layers to be less efficient, thus resulting in basalplane scheme to be outperformed by edge scheme. The present study fundamentallyenables novel pathways for achieving high thermal-conductivity polymercomposites.

Superior effect of edge relative to basal plane functionalization of  graphene in enhancing polymer-graphene nanocomposite thermal conductivity-A  combined molecular dynamics and Greens functions study