Monte Carlo Simulation of Liquid Crystal Using Extended Inter-Molecular Potential

概要

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The results of a novel Monte Carlo (MC) method for liquid crystal systems using Extended Inter-Molecular Potential (EIMP) are presented. Since, in the EIMP, the effective potential energy in the interaction between two molecules, which is calculated prior to the MC calculation, in various configurations without their intra-molecular motions, is adopted, the cooperative phenomena (such as orientational orders, layer structures, phase transition, etc.) can be easily simulated. To show the capability of the EIMP in the MC calculation, it is applied to three systems which consists of 1000 molecules of pentylcyanobiphenyl (5CB), octylcyanobiphenyl (8CB) and toluene. Several phases are successfully reproduced within a few days in a usual work station. Good agreement with the calculated and experimental orientational orders is also obtained.
理論物理学刊行会の論文
2000-04-28