MOLECULAR-DYNAMICS SIMULATIONS OF LIQUID-CRYSTAL MOLECULES ADSORBED ON GRAPHITE

Preliminary results are presented on molecular dynamics simulations of the alignment of 8CB (4-n-octyl-4'-cyanobiphenyl) liquid crystal molecules on a graphite surface. Their stable alignment direction was found to be the [31BAR2BAR0] direction of the basal plane of graphite. The calculated adsorption energy of an 8CB molecule was 151.5 kJ mol-1 and its alkyl chain was the main adsorption portion. Molecular dynamics simulation could therefore be an effective probe to the surface-induced alignment mechanism of liquid crystal molecules.