3B06 分子間相互作用を用いた配向シミュレーション

概要

論文の詳細を見る
For simulation of liquid crystal (LC) systems, a novel Monte Carlo (MC) method is applied using Extended Inter-Molecular Potential(EIMP), which we recently develop. Since, in the EIMP, we adopt 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, we can easily simulate the cooperative phenomena such as orientational orders, layer structures, transition temperatures, etc. To show the capability of the EIMP in the MC calculation, we apply it to the system which consists of 600 molecules of a typical LC, pentylcyanobiphenyl (5CB); several phases are successfully reproduced within a day in a usual workstation. In this presentation the advantage and features of the EIMP method will be also discussed. A part of this work was supported by NEDO.
日本液晶学会の論文
1999-09-28