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

A Chauhan and PK Agnihotri and S Basu, COMPUTATIONAL MATERIALS SCIENCE, 217, 111914 (2023).

DOI: 10.1016/j.commatsci.2022.111914

Chemical functionalization of carbon fiber surface is a widely used strategy to improve the out-of-plane thermal conductivity of carbon fiber reinforced plastics (CFRPs) for structural and space applications. However, deter-mining the 'right ligand' to achieve this objective is a difficult problem. Molecular dynamics (MD) simulations are performed in this study to characterize the effect of different chemical ligands on the interfacial thermal conductivity (Ki) of carbon fiber/epoxy composites. The carbon fiber is modeled as graphene layers, diglycidyl ether of bisphenol F (EPON862) and diethyl toluene diamine (DETDA) are used as epoxy and crosslinker in MD simulations. The 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) func-tional groups with varying degrees of functionalization. When the carbon and the neighbouring epoxy molecules are bridged by relatively larger ligands, that are capable of large fluctuations in their end-to-end distances, we observe a very effective reduction in the thermal resistance that otherwise exists between base carbon and the epoxy matrix.

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