Publication

Abstract : Elastomers are polymeric materials that can be repeatedly stretched twice to their original length and have myriad applications in different fields such as aviation, communications industries, electronics, and optical. Molecular modeling and simulations are considered invaluable tools for estimating the performance of materials, especially elastomeric polymers. These computational techniques are capable of giving predictions of experimentally observed properties. For the design of elastomer-based materials, simulations and modeling become inevitable due to computing power and guiding ability. However, reproducibility and validity are essential concerns in this area. Hence, this chapter explains general simulations and modeling studies used in different elastomer systems such as thermoplastic and thermosetting, giving more importance to molecular structure and mechanical properties. In addition, this chapter discusses the general aspects and challenges associated with the simulation and modeling of elastomeric blends and composites.