Multiscale Modeling of Polymer/Graphite Interface

This study presents the application of concurrent multiscale modeling to the simulation of failure at a polyimide/graphite interface. The model used was the previously developed bridging cell method for coupling atomistic to continuum formulations. Using the multiscale model, the work of adhesion and interfacial stress were obtained at multiple temperatures. Results agreed with experimental results obtained from the literature. Furthermore, the configuration of the polymer chains due to the presence of the graphite was investigated, where it was found that the density increased close to the material interface.