PAa02 nCB用Gay-Berneポテンシャルの作成と検証

概要

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To study the effect of the alkyl chain on the liquid crystalline phase of nCB (4-n-alkyl-4-cyanobiphenyl) by molecular dynamics (MD) simulations, we have determined a coarse grained potential for nCB based on the united atom potential by the OPLS force field. An nCB molecule was divided into a rigid part (4-methyl-4'-cyanobiphenyl moiety; CB), and a flexible part represented by a chain of united atoms (UA's). In order to approximate the CB part as an ellipsoid, the OPLS potential between the CB-CB (or CB-UA) pair was averaged over the rotation of CB around the axis of the ellipsoid. The UA-UA potential was assumed to be the same as the original OPLS potential. The resulting potential surface was fitted into the Gay-Berne (GB) potential between two ellipsoids (or between an ellipsoid and a sphere). The resulting potential was validated by MD simulations for nCB.
日本液晶学会の論文
1999-09-28