Molecular Dynamics Simulation of 4-N-Hexyl-4′-Cyanobiphenyl Adsorbed at the Air-Water Interface

The interfacial behavior of 4-n-hexyl-4'-cyanobiphenyl (6CB) molecules at the air-water interface is investigated by full atomistic molecular dynamics simulations. To understand the morphology and the structure of adsorbed 6CB molecules in detail, the snapshots and mass density profiles of the simulation system are generated. The average tilt angles between the interface normal and various vectors defined in the rigid and alkyl parts of 6CB are in good agreement with the experimental data available. The interfacial thickness and monolayer width are obtained from the mass density profiles of water and 6CB phase, respectively. The second and fourth rank orientational order parameters of cyanobiphenyl core are found to be larger than those of an elastic alkyl chain. Bond order parameters for 6CB are also calculated. The calculated oxygen-oxygen radial distribution function and hydrogen bonding statistics for bulk water are compared with those for the interfacial region. The surface tensions of the systems are calculated. All simulation results are compared with the available literature data.