Molecular dynamics simulations on the adsorption of 4-n-octyl-4′-cyanobiphenyl (8CB) at the air/water interface

ABSTRACT

The influence of surface coverage to the structural properties of 4-n-octyl-4´-cyanobiphenyl (8CB) monolayer at the air/water interface was studied by full atomistic molecular dynamics simulations. These properties include density profiles, interface thickness, monolayer width, orientational order parameters, and atom-pair radial distribution functions. The calculated tilt angles of the cyanobiphenyl and alkyl parts are in fairly good agreement with the experiments. The simulation results exhibit the general trends in the previous experimental and simulation data.

GRAPHICAL ABSTRACT

KEYWORDS:

• 8CB
• air/water interface
• Langmuir monolayers
• liquid crystals
• molecular dynamics simulation

Additional information

Funding

The numerical calculations reported in this paper were carried out at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA Resources).