Computational modeling of the thermal conductivity of single-walled carbon nanotube-polymer composites.

A computational model was developed to study the thermal conductivity of single-walled carbon nanotube (SWNT)-polymer composites. A random walk simulation was used to model the effect of interfacial resistance on the heat flow in different orientations of SWNTs dispersed in the polymers. The simulation is a modification of a previous model taking into account the numerically determined thermal equilibrium factor between the SWNTs and the composite matrix material. The simulation results agreed well with reported experimental data for epoxy and polymethyl methacrylate (PMMA) composites. The effects of the SWNT orientation, weight fraction and thermal boundary resistance on the effective conductivity of composites were quantified. The present model is a useful tool for the prediction of the thermal conductivity within a wide range of volume fractions of the SWNTs, so long as the SWNTs are not in contact with each other. The developed model can be applied to other polymers and solid materials, possibly even metals.