ON THE ORDERING OF n-CYANOBIPHENYL MESOGENE MOLECULES ON GRAPHENE – A COMPUTER SIMULATION STUDY

Abstract

We studied ultrathin layers of 𝑛-cyanobiphenyl (𝑛 = 5,6,7,8) mesogene molecules forming thin films on a graphene plane using molecular dynamics simulations in a wide temperature range (220–420 K). Each modeled ensemble was heated to the maximum temperature and then cooled (reverse procedure). We calculated the second rank order parameter as a measure of the molecular order of mesogene molecules and we discuss the distribution of angles between them and the global sample director.