共 6 条
Investigating the Calculation of Rotational Viscosity of the Mixture Comprising Different Kinds of Liquid Crystals: Molecular Dynamics Computer Simulation Approach
被引:3
|作者:
Kim, Jinsoo
[1
]
Jamil, Muhammad
[2
]
Jung, Jae Eun
[3
]
Jang, Jae Eun
[3
]
Farzana, Ahmad
[1
]
Jin, Woo Lee
[1
]
Sang, Woo Park
[1
]
Woo, Min-Kyung
[1
]
Kwak, Ji Yeon
[1
]
Jeon, Young-Jae
[1
]
机构:
[1] Konkuk Univ, Dept Chem, Liquid Crystal Res Ctr, Seoul 143701, South Korea
[2] Konkuk Univ, Div Int Affairs, Univ Coll, Seoul 143701, South Korea
[3] SAID, Yongin 446712, Gyeonggi Do, South Korea
关键词:
liquid crystal mixture;
ab initio calculations;
rotational viscosity;
generalized AMBER force field (GAFF);
molecular dynamics simulation;
nematic liquid crystals;
computer simulation;
D O I:
10.1002/cjoc.201190059
中图分类号:
O6 [化学];
学科分类号:
0703 ;
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 present molecular dynamics computer simulation results taken for a mixture of the two different kinds of nematic liquid 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.
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页码:48 / 52
页数:5
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