Molecular dynamics simulation of interfacial interaction mechanisms between ground tire rubber and styrene-butadiene rubber enhanced by nanomaterial incorporation

Abstract

The recycling of ground tire rubber (GTR) is an effective method for addressing black pollution. In this study, we investigated and compared the effects of acidic oxidation treatments and different nanomaterial contents on the interfacial properties of styrene-butadiene rubber (SBR) and GTR. Molecular models of GTR modified by acidic oxidation and nanomaterials, as well as SBR, were established. The interfacial interaction mechanisms between SBR and GTR were studied through tensile and shear behaviors. The results indicated that the properties of SBR-GTR interface were enhanced through acidic oxidation and nanomaterial modification, with the latter demonstrating superior advantages in augmenting the interfacial strength. Specifically, the addition of a carbon nanotube and graphene increased the interfacial cohesion strength by 55.12 % and 82.93 %, and the interfacial shear strength by 29.87 % and 43.05 %, respectively. Moreover, graphene exhibited superior performance in enhancing interfacial interactions compared to carbon nanotubes and increasing the nanomaterial content did not positively impact the improvement of interfacial properties. The interfacial properties of SBR and GTR were quantitatively analyzed using molecular dynamic (MD) simulations. This study provides a theoretical foundation for enhancing the mechanical properties of recycled rubber by using nanomaterials, thereby guiding the experimental preparation of recycled rubber.