Investigation on the interfacial heat transport between epoxy and the edge of amino-functionalized graphene

• The interfacial thermal resistance between epoxy and graphene edges is 7.13 ± 1.58 × 10 –9 m 2 KW -1 , which is essential to the overall thermal transport of epoxy/ graphene composites. • The active amino groups can reduce the interfacial thermal resistance between epoxy and graphene edges to 42% due to strong covalent bonds. • The amino groups have a great influence on the density distribution near the interface. • The effect of inactive amino groups on the interfacial thermal resistance depends on its coverage rate. Epoxy/graphene nanocomposites have attracted significant attention in microelectronic devices due to the ultra-high thermal conductivity of graphene. However, the high interfacial thermal resistance between graphene and polymer hinders its application. In this paper, the effect of amino groups on the interfacial thermal resistance between epoxy and graphene edges is investigated by using molecular dynamic simulations. The density distribution and the phonon density of states near the interface are calculated to study the mechanism of interfacial heat transfer. The results show that the active amino group reduces the interfacial thermal resistance to 42%, while the effect of the inactive amino group on the interfacial thermal resistance depends on its coverage rate. The presence of the inactive amino group increases the interfacial gap width and leads to poor heat transfer. In a lower coverage rate, the epoxy fills the spacing between amino groups and half-wraps them. The phonon mismatch is reduced due to the increase of contact areas between graphene and epoxy. Therefore, the interfacial thermal resistance decreases with the decrease of the coverage rate. This work is of practical importance for the design of amino groups distribution on graphene edges in nanocomposites materials.