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 <3120> direction of the basal plane of graphite. The calculated adsorption energy of an 8CB molecule was 151·5 kJ mol−1and 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.