Molecular dynamics simulation of graphene-oxide/natural rubber composites

Abstract

Abstract Molecular dynamics modelling was used to calculate the improved mechanical characteristics of graphene oxide (GO) reinforced natural rubber (NR) composites at the molecular level. The mechanical characteristics of constructed structures are calculated using the constant strain approach. After creating composites of GO/NR with different volume fractions of GO calculations for mechanical properties have been done. The incorporation of graphene oxide to the NR matrix at 3.5 percent and 7.5 percent vol fraction results in a considerable improvement in Young's, bulk and shear modulus, and overall mechanical characteristics.