Molecular dynamic study on modulating the interfacial thermal conductivity of carbon fiber/epoxy interfaces

•Carbon fiber is functionalized with different types of small (amine and carboxylic) and large (aniline, single-chain para-amine surface grafted molecules (SGM), and double-chain meta-amine SGM) functional groups.•Larger functional groups are more effective as compared to small ones to increase interfacial thermal conductivity of carbon fiber/epoxy composites.•Larger molecules exhibit more rigorous fluctuations in their end-to-end distances.