Investigating the Calculation of Rotational Viscosity of the Mixture Comprising Different Kinds of Liquid Crystals： Molecular Dynamics Computer Simulation Approach  

作　　者：Kim, Jinsoo Jamil, Muhammad Jung, Jae Eun Jang, Jae Eun Farzana, Ahmad Jin, Woo Lee Sang, Woo Park Woo, Min-Kyung Kwak, Ji Yeon Jeon, Young-Jae 

机构地区：[1]Liquid Crystal Research Centre, Department of Chemistry, Konkuk University, 143-701 Seoul, Korea [2]Division of International Affairs, University College, Konkuk University, 143-701 Seoul, Korea [3]Samsung Advanced Institute of Technology (SAID), Yongin-shi, Gyeonggi-do 446-712, Korea

出　　处：《Chinese Journal of Chemistry》2011年第1期48-52,共5页中国化学（英文版）

摘　　要：Molecular dynamics （MD） computer simulation techniques, as a powerful tool commonly utilized by the liquid crystal display （LCD） community, usually are employed for computing the equilibrium and transport properties of a classical many body system, since they are very similar to real experiments in many respects. In this paper we pre- sent molecular dynamics computer simulation results taken for a mixture of the two different kinds of nematic liq- uid crystals （LCs）. We calculated rotational viscosity from Brownian behavior with friction of the mean director of the mixture comprising pentylcyanobiphenol （5CB） and decylcyanobiphenol （10CB） by using molecular dynamics computer simulation, where intermolecular potential parameter is Generalized AMBER force field （GAFF）. Our computed results show a good agreement with the experimental results.Molecular dynamics （MD） computer simulation techniques, as a powerful tool commonly utilized by the liquid crystal display （LCD） community, usually are employed for computing the equilibrium and transport properties of a classical many body system, since they are very similar to real experiments in many respects. In this paper we pre- sent molecular dynamics computer simulation results taken for a mixture of the two different kinds of nematic liq- uid crystals （LCs）. We calculated rotational viscosity from Brownian behavior with friction of the mean director of the mixture comprising pentylcyanobiphenol （5CB） and decylcyanobiphenol （10CB） by using molecular dynamics computer simulation, where intermolecular potential parameter is Generalized AMBER force field （GAFF）. Our computed results show a good agreement with the experimental results.

关 键 词：liquid crystal mixture ab initio calculations rotational viscosity generalized AMBER force field（GAFF） molecular dynamics simulation nematic liquid crystals computer simulation 

分 类 号：O632.32[理学—高分子化学] TS529[理学—化学]