MOLECULAR ORDER AND DYNAMICS OF 5CB LIQUID CRYSTALS IN CONFINED SPACE – COMPUTER SIMULATION

Abstract

We studied the dynamical and structural properties of an important nematic 4-n-pentyl-4’-cyanobiphenyl (5CB) mesogen placed near carbon allotropes (graphene, nanotube), using modeling and molecular dynamics simulations (MD). Every investigated nanosystem (a free cluster of 5CB, a 5CB cluster confined in a single-walled carbon nanotube, 5CB mesogens located between two graphene sheets, a 5CB thin layer on a single-walled carbon nanotube, a thin layer of a 5CB molecules near graphene plane) contains a liquid crystal cluster consisting of 5CB molecules (22–98 molecules). We also performed a computer experiment for a 5CB bulk sample (196 5CB mesogens) with periodic boundary conditions. The following observables were calculated for several temperatures: mean square displacement, radial distribution function and second rank order parameter of 5CB clusters. The obtained results from MD simulations were discussed and compared with the experimental data.