Molecular dynamics simulation of mechanical properties of graphene reinforced natural rubber composites

Abstract

Molecular dynamics simulation has been performed to compare the properties of graphene (GE) sheet reinforced natural rubber (NR) nanocomposites with pristine natural rubber. Three different molecular level models have been prepared, one for pristine natural rubber and the other two for 3.6% and 7.8% volume fraction of graphene in rubber nanocomposite. The Constant strain minimization approach is used to predict the mechanical properties of the developed molecular models. It has been observed that there is a significant increment of up to 83.37% in Young’s modulus, 40.06% in bulk modulus, and 23.24% in shear modulus by the addition of 7.8% volume fraction of graphene in NR nanocomposite, respectively.