Various additives have been applied to adjust the properties of rubber in the tire industry. As an important environmental waste, plastic is a potential additive to be added to rubber to blend aiming at forming abrasive and deformation resistance elastomers. However, the molecular details remain unclear, especially for their assembly structure. Using all-atom molecular dynamics simulations, we have studied the assembly structures and processes of polyisoprene and polystyrene complex, focusing on the spatial complementary behavior. The simulation results indicate that polyisoprene and polystyrene can form tight entangled structure. The polyisoprene can adjust their conformations to fill up the cavity generated from polystyrene self-aggregation. The formed cross-linked and spatial polystyrene complementary structures can improve the plasticity and abrasive resistance, which is superiority in tire design. Our results provide an important understanding of the rubber application and tire industry and give a possible idea to deal with abandoned plastics.

Keywords: tire industry, polyisoprene-polystyrene composites, assembly structure, spatial complementary behavior