Multiscale modeling of thermal conductivity of carbon nanotube epoxy nanocomposites

Epoxy is among the most important polymers, which is extensively employed in various technologies and applications. Nevertheless, epoxy polymers present low thermal conductivities and thus the enhancement of their thermal conductivity is an important research topic. Carbon nanotubes (CNTs) owing to their excellent thermal conductivities have been widely considered for the enhancement of the thermal conduction of epoxy polymers. In this work, we developed a combined molecular dynamics finite element multiscale modelling to investigate the heat transfer along CNT/epoxy nanocomposites. To this aim, the heat transfer between the CNT and epoxy atoms at the nanoscale was explored using the atomistic classical molecular dynamics simulations. In this case, we particularly evaluated the interfacial thermal conductance between the polymer and fillers. We finally constructed the continuum models of polymer nanocomposites representative volume elements using the finite element method in order to evaluate the effective thermal conductivity. The developed multiscale modelling enabled us to systematically analyze the effects of CNT fillers geometry (aspect ratio), diameter and volume fraction on the effective thermal conductivity of nanocomposites. Our results suggest that the interfacial thermal conductance between the CNT additives and epoxy polymer dominate the heat transfer mechanism at the nanoscale. The obtained findings in this study provide good vision regarding the enhancement of thermal conductivity of polymeric materials using highly conductive nanofillers. •We simulated the thermal conductivity along carbon nanotube/epoxy nanocomposites.•Atomistic-continuum multiscale modelling was conducted.•Interfacial heat transfer between the CNT and epoxy was simulated by molecular dynamics.•We constructed the continuum models of nanocomposites using the finite element method.•Effects of CNT length, diameter and volume fraction on the thermal conductivity are studied.