A molecular dynamics study on heat conduction of crosslinked epoxy resin based thermal interface materials for thermal management

Abstract The epoxy resin is one of important thermal interface materials which can reduce thermal contact resistance of microelectronic devices. In the interest of relation between heat conduction and crosslinks, the thermal conductivities of epoxy resins modeled with N,N,N′,N′-tetraglycidyl-4,4′-diaminodiphenyl methane (TGDDM) and three types of diamine crosslinkers, i.e. 1,3-benzenediamine (MPD), 3,3′-diaminodiphenyl sulfone (3,3′-DDS) and 4,4′-diaminodiphenyl sulfone (4,4′-DDS), have been calculated by performing reverse non-equilibrium molecular dynamics simulations (NEMD). In order to interpret the change of thermal conductivity, the auxiliary equilibrium molecular dynamics simulations (EMD) have been carried out to calculate the density, hydrogen bond number/lifetime, radial distribution function, diffusion coefficient and potential energy as well as its components. And the effects of types of crosslinkers, crosslinked density and temperature on the structure, inter/intra-molecular interactions and dynamic properties of the epoxy resin were then analyzed. Generally, the short-skeleton crosslinkers, crosslinkers with fewer elements, higher crosslinked density and higher temperature will contribute to the enhancement of thermal conduction. And the crosslinks and enhanced non-bonded interaction both contribute to the increase of thermal conductivity. The present paper elucidates the relation between heat conduction and molecular structures for the crosslinked epoxy resin.