Molecular dynamic simulation and experimental investigation of short glass fiber reinforced polymeric nanocomposites for mechanical properties

Epoxy material reinforced with nanomaterial have recently received attention in both scientific and industrial communities due to their enhanced mechanical properties for structural application. The study of these materials is still empirical in nature and a finer degree of control of their properties is needed. Molecular dynamics (MD) simulation is one of the most effective way of mechanical property evaluation of these material without carrying out expensive and time-consuming experimentation work. In this paper, MD simulation of diglycidyl ether of bisphenol F(DGEBF) and diethyl toluene diamine (DETDA), a resin and hardener mixture reinforced with multiscale reinforcement. Chopped E glass fiber is carried to study their reaction kinetics so that molecular level reason for the property improvement can be identified. Study shows that uniform isotropic properties can be achieved by this type of multiscale reinforcement. Molecular dynamics simulation of neat epoxy was carried out which shows that maximum tensile strength up to 100MPa. The obtained structure in MD simulation had 55% crosslinking with around 220 new bond formation between the resin and crosslinking agent. The density obtained by this simulation was 0.77gm/cc which will go on increasing as crosslinking goes on increasing. Tensile strength obtained by MD simulation is compared with the experimental result of 55MPa difference observed may be because of the highly stressed structure of the generic resin obtained from the supplier and standard data of curing cycle was available.