Structural properties of a cyanobiphenyl monolayer on the graphene surface coated with alkane and alcohol molecules as seen from MD simulations

Abstract

Molecular dynamics simulations were carried out to study structural properties of a cyanobiphenyl monolayer composed of pentyl cyano biphenyl (5CB) and pentyloxy cyano biphenyl (5OCB) molecules on a graphene surface coated with alkane and alcohol molecules. The molecules of dodecane, hexadecane, and dodecanol were chosen as orienting surfactant molecules. In order to investigate the structural properties, as well as the alignment of the cyanobiphenyl monolayer on the graphene surface coated with alkane and alcohol molecules, not only the numerical density profiles of these systems, but also the radial distribution functions, and the tilt angle of the liquid crystal molecules, were calculated. In order to understand the effect of the polar hydroxyl functional group on 5CB and 5OCB molecules deposited on the graphene surface, alcohols were chosen as surfactant molecules.