Effect of chemical functionalization on thermal transport of carbon nanotube composites

Abstract

We use molecular dynamics simulations to analyze the role of chemical bonding between the matrix and the fiber on thermal transport in carbon nanotube organic matrix composites. We find that chemical bonding significantly reduces tube-matrix thermal boundary resistance, but at the same time decreases intrinsic tube conductivity. Estimates based on the effective medium theory predict increase, by about a factor of two, of the composite conductivity due to functionalization of single-walled nanotubes with aspect ratios within 100–1000 range. Interestingly, at high degree of chemical functionalization, intrinsic tube conductivity becomes independent of the bond density.