Nanoscale thermal properties of carbon nanotubes/epoxy composites by atomistic simulations

Abstract Carbon nanotubes/epoxy composites are increasingly employed in several industrial fields, because of the enhanced material properties provided by nanofillers. In particular, thermal conductivity these nanocomposites is determined heat transfer mechanisms occurring over multiple scales, thus causing a complex relation between effective response and microscopic characteristics material. Here, epoxy reinforced carbon nanotubes investigated using atomistic simulations. For better understanding how arises from composite at nanoscale, its constituents studied separately according to different geometrical, physical chemical characteristics. The resin alone first molecular dynamics; then, Kapitza resistance nanotube–nanotube nanotube–epoxy interfaces as well. finally computed observed behavior interpreted on basis nanofillers, matrix alone. Results – verified against medium theory predictions show that, for considered configurations, nanocomposite increases with nanotube length volume fraction, curing degree system temperature. perspective, presented approach could be investigate other constitutive materials or nanocomposites.