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


GÜRBULAK O. , Cebe E.

JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY, vol.39, no.5, pp.655-664, 2018 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 39 Issue: 5
  • Publication Date: 2018
  • Doi Number: 10.1080/01932691.2017.1380530
  • Title of Journal : JOURNAL OF DISPERSION SCIENCE AND TECHNOLOGY
  • Page Numbers: pp.655-664
  • Keywords: 8CB, air, water interface, Langmuir monolayers, liquid crystals, molecular dynamics simulation, OPTICAL 2ND-HARMONIC GENERATION, LIQUID-CRYSTAL, AMPHIPHILIC MOLECULES, ATOMISTIC SIMULATION, LANGMUIR MONOLAYERS, MESOGENIC MOLECULES, PHASE-TRANSITIONS, PREWETTING FILMS, FORCE-FIELDS, WATER

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.