Molecular dynamic simulation of the density and mechanical properties of polyvinyl chloride(PVC)/high density polyethylene (HDPE) composites based on materials studio

Abstract Initial unit cell models of polyvinyl chloride(PVC)/high dnsity polyethylene (HDPE) composites and pure polyvinyl chloride were built using materials Studio, the stiffness matrix and mechanical parameters of the unit cells were achieved by molecular dynamic optimizations and calculations. Finally, the mechanical properties of pure PVC and the PVC/HDPE composites were compared. The result shows that the mechanical properties of PVC can be remarkably reinforced by being filled with HDPE, where the addition of 9.5%high density poly ethylene (HDPE) to poly vinyl chloride (PVC) the mechanical properties improved and the density degreases slightly.