A MOLECULAR DYNAMICS COMPUTER SIMULATION METHOD FOR CALCULATION OF ROTATIONAL VISCOSITY OF LIQUID CRYSTAL MIXTURE

摘要

PURPOSE: rotational viscosity liquid crystal mixture is calculated in Computer Simulation of Molecular Dynamics method and is provided to prediction rotational viscosity mixed liquor by computer simulation, first passes through the analysis fluctuation entire liquid crystal mixture system of directional vector in advance. ;CONSTITUTION: the structure of liquid crystal optimizes electron density optimization liquid crystal and obtains. Electron density is converted to the necessary molecular dynamics simulation of file, and being processed into through molecular dynamics modeling includes that power file distributes. A kind of modeling result system processed by a Langevin dynamics simulation canonical assemblage. Simulation result processing, via the Langevin dynamics simulation, the ensemble system of constant temperature and pressure. The entire liquid crystal compound of direction vector extracts and statistical analysis. ;The 2010 of copyright KIPO submissions