January 1, 2021 Journal article Open Access

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

Francesco Maria Bellussi; Matteo Fasano; Rajat Srivastava; Hernan Nicolas Chavez Thielemann; Shahin Mohammad Nejad; Pietro Asinari

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