抄録
Large-scale molecular-dynamics computation is performed for an atomistic model system that is intended to mimic the interface between a liquid crystal and a rubbed polyimide film by using special-purpose processors MD-Engine. By using this processors(MD-Engine), we could make the molecular-dynamics calctulation speed more than 5 times. The model system, containing total of 11618 atoms, consists of a 400-molecule mixture of 3 types of cyanophenylcyclohexane derivatives and a polyimide film made of 2 Kapton chains. Dynamics is run 4ns duration, and variation of orientation order parameters with time is investigated. As a result, even at higher temperature than N-L point, orientation structure of liquid crystal molecules is found near the interface more than 20 angstroms thick along the orientation of the polyimide film.
