Compatibilization of Carbon/Polymer Composites: Molecular Dynamics Simulation

The compatibilization of graphene/epoxy resin composites and carbon nanotube CNT/epoxy resin composite were studied based on the crystallized models with the molecular dynamics simulation in this paper. The effect of resin formula on compatibility parameter of carbon matrix was studied, and the combination of diglycidyl ether of bisphenol A (E51) resin with isophorone diamine (IPD) as the hardener achieved the best result. Further, the graphene/epoxy resin composite were constructed to investigate the effect of functional groups on components compatibility, conclude hydroxyl, carboxyl and amino. It was found that the functional groups had strong impact on compatibility parameter of graphene and CNT, whereas carboxylated graphene exhibits the best compatibility with the resin. This is due to the strong electronegativity of the carboxyl group, which induces a molecular interaction with the epoxy groups at the end of E51. The present study is expected to provide significant molecular insight into the relationship of compatibility between carbon matrix and epoxy resin for fuel cell composite bipolar plates.