ABSTRACT
After reading this chapter, the readers will be able to apply the molecular dynamics (MD) approach for predicting the properties of polymer-based composites. The materials used in this chapter are natural rubber (NR) and graphene (Gr) as reinforcement. Several experimental studies have been conducted for finding the mechanical properties of NR-Gr composites but, the question of how the interactions are occurring at the molecular level needs further study. One approach to solve this problem is the MD approach. The chapter starts with a basic introduction to the materials and methodology used. The basics of MD such as force field, ensemble, potentials, and thermostat have been discussed in brief. This is followed by the procedure of using MD simulation for the prediction of properties. The properties calculated using MD simulation are Young’s, bulk, and shear modulus, glass transition temperature, and interfacial shear stress of Gr-reinforced NR composites. Young’s modulus of NR was enhanced by 61% in the X-direction and 11% in the Y-direction, while the shear modulus and the bulk modulus by 44% and 52% respectively due to Gr reinforcement. The Gr-reinforced NR achieved a UTS of 0.295 GPa. The Gr-NR composite exhibits a T g of 280 K, which was 40% higher than that of NR and achieved a threshold density of 1.01 g cc−1.
