Molecular dynamics simulations on the adsorption of 4-n-octyl-4′-cyanobiphenyl (8CB) at the air/water interface
Articles > Article · 2017
Authors: Oğuz GÜRBULAK, EMİNE CEBE
Journal of Dispersion Science and Technology, Journal Indexed in SCI Expanded, International, WoS, 2017, vol 39, pp 655-664
DOI: 10.1080/01932691.2017.1380530
Summary
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.