Click chemistry modified graphene oxide/styrene-butadiene rubber composites and molecular simulation study

Abstract

In this study, a one-step light-initiated click chemistry method was used to simultaneously connect graphene oxide (GO) and styrene-butadiene rubber (SBR) by pentaerythritol tetra(3-mercapto propionate) (PETMP). For modified GO/SBR composites, the dynamic, static mechanical performances, gas permeability and thermal properties are improved to some extent. By combining simulation and experiment, the mechanisms for the improved gas permeability and thermal conductivity of the modified GO/SBR composites can be attributed to the following comprehensive effects. Firstly, the compatibility between GO and SBR was improved, which contributed to the dispersion of GO and reduced the permeability coefficient. Secondly, the presence of PETMP at the interface increases the interaction and the degree of phonon matching between the matrix and the fillers, which brought greater restrictions on the mobility of the polymer chains, and subsequently the transfer efficiency of thermal energy at the interface was improved. It means that this one-step light-initiated click chemistry method may be used as a simple way to prepare high performance GO/SBR composites. In addition, as a theoretical approach, molecular simulation may help us understand the relationship between the microstructure and performances of rubber composites.