A molecular dynamics study on efficient nanocomposite formation of styrene–butadiene rubber by incorporation of graphene

Abstract

A molecular level study has been made on enhanced mechanical and tribological properties of graphene-reinforced styrene butadiene rubber (SBR) composites using molecular dynamics simulation technique. Constant strain method is applied to calculate the mechanical properties of developed structures. Two molecular level layer model one with SBR and another with graphene-reinforced SBR composites were developed, and shear loading was applied on the top and bottom Fe layers to study tribological properties, i.e., abrasion rate, and friction coefficient. The Young’s and shear modulus of composites with different graphene oxide volume fractions have been developed and studied. The 5 vol% addition of graphene into SBR matrix shows a significant increase in Young’s and shear modulus and hardness. By incorporation of the GO, 48 and 56% decrease in friction coefficient and abrasion rates of SBR polymer was observed, respectively. About 15% reduction in the RDF values of GO/SBR composites was obtained. The interaction energy between graphene oxide sheet and SBR matrix during the shear process has been obtained and discussed.