Atomistic molecular dynamics simulation of grapheneisoprene nanocomposites

Abstract

A series of atomistic molecular dynamics simulations were performed for 4-mer isoprene molecules confined between graphene sheets with varied graphene separations in order to observe the finite size effects arose from the van der Waals interactions between the isoprene oligomer, forming high density shells at the graphene interfaces. For the small confinement regions, 1.24 nm and 2.21 nm, local density of isoprene at the graphene interface becomes higher than 10 times the bulk density. These results provided the further insights towards the rational design of nanostructures based on graphene sheets and natural rubber polymer.