MOLECULAR DYNAMICS COMPUTER SIMULATION SYSTEM AND METHOD FOR CALCULATION OF ROTATIONAL VISCOSITY OF A MIXTURE COMPRISING DIFFERENT KINDS OF LIQUID CRYSTALS

摘要

PURPOSE: An MD computer simulation system and a method thereof are provided to extracts average vectors of a director and to reduce a numerical error problem by calculating square displacement. CONSTITUTION: A liquid crystal molecular structure optimizing module(110) optimizes a structure of a liquid crystal molecule structure of a liquid crystal mixture system. A file converting module(120) converts the optimized molecule structure into a file necessary for an MD(Molecular Dynamics) simulation. A vector analysis module(310) extracts a direction vector of the liquid crystal mixture by using result data of an MD processing unit(200).