2A03 一般化Gay-Berneポテンシャル : 遺伝的アルゴリズムによるパラメーター最適化

概要

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The generalized Gay-Berne (GB) potential parameters have been optimized for model liquid crystalline molecules of arbitrary lengths by using a genetic algorithm (GA). Parmneter optimization was carried out for rod like beads molecules with axial ratio of 3 to 6 (consisting of 4 to 8 beads) in 4 typical configuration. The GB/GA potential can reproduce the original beads potential for parallel and end-to-end configurations, however the full optimization including cross and T configuration is found to require a further expansion of GB potential itself. Thus, we developed a new potential function by considering the vector expansion of a pair potential curves of the beads molecules. It should be emphasized that the new GB/GA potential can be used in a variety of liquid-crystal simulation that have to take care of the effect of molecular length.
日本液晶学会の論文
1998-10-12