1PA04 末端双極子と末端側鎖をもつGay-Berneモデルを用いた5CBのMD計算

概要

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To study the effect of the alkyl tail and the terminal dipole on the liquid crystalline phase of 5CB (4-n-pentyl-4'-cyanobiphenyl), we have carried out molecular dynamics (MD) simulations with a coarse-grained model. In the model, a 5CB molecule was divided into a rigid part (4-methyl-4'-cyanobiphenyl moiety; hereafter referred to as CB) and a flexible part represented by a chain of united atoms (UAs). The generalized Gay-Berne (GB) potential and the Lennard-Jones (LJ) potential were used for the non-bonded potential between the CB-CB (or CB-UA) pair and between the UA-UA pair, respectively. In addition, a dipole was placed at the end of the GB ellipsoid opposite to the flexible tail. Detailed comparison between the simulation results using the GB ellipsoid model (i) with the flexible tail, (ii) with the terminal dipole, and (iii) with both of the flexible tail and the terminal dipole will be presented.
日本液晶学会の論文
2001-09-24