Molecular Dynamics for the Prediction of the Interfacial Shear Stress and Interface Dielectric Properties of Carbon Fiber Epoxy Composites

摘要

The thermoset epoxy resin Diglycidyl ether of Bisphenol F (EPON 862),crosslinked with the Diethylene Toluene Diamine (DETDA) hardening agent, areutilized as the polymer matrix component in many graphite (carbon fiber) composites.Since it is difficult to experimentally characterize the interfacial region, computationalmolecular modeling is a necessary tool for understanding the influence of the interfacialmolecular structure on bulk-level material properties.The purpose of this research is to evaluate and compare the interfacial shear stressand dipole moment for the pristine carbon fiber composite and the one with the moisturecontent at the interface. Molecular models are established for Carbon fiber reinforcedEPON 862-DETDA polymer with and without the moisture content at the interface.Interatomic interactions are defined by Reactive Force Field (ReaxFF). Materialcharacteristics such as polymer mass-density and dipole moment are investigated nearthe polymer/fiber interface. It is determined that a region exists near the carbon fibersurface in which the polymer mass density and dipole moment are different than that ofthe bulk values. It can further be seen that material having larger values of dipolemoment in interface region have comparatively lesser values of interfacial shear stress.