中国物理B ›› 2009, Vol. 18 ›› Issue (10): 4380-4384.doi: 10.1088/1674-1056/18/10/047

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Rotational viscosity of a liquid crystal mixture: a fully atomistic molecular dynamics study

彭增辉1, 刘永刚1, 郑致刚1, 宣丽1, 张然2   

  1. (1)State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China; (2)State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China;Graduate School of the Chinese Academy of Sciences, Beijing 100049, China
  • 收稿日期:2009-03-18 修回日期:2009-05-27 出版日期:2009-10-20 发布日期:2009-10-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 60578035 and 60736042).

Rotational viscosity of a liquid crystal mixture: a fully atomistic molecular dynamics study

Zhang Ran(张然)a)b), Peng Zeng-Hui(彭增辉)a), Liu Yong-Gang(刘永刚)a), Zheng Zhi-Gang(郑致刚)a), and Xuan Li(宣丽)a)†   

  1. a State Key Laboratory of Applied Optics, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China; b Graduate School of the Chinese Academy of Sciences, Beijing 100049, China
  • Received:2009-03-18 Revised:2009-05-27 Online:2009-10-20 Published:2009-10-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 60578035 and 60736042).

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摘要： Fully atomistic molecular dynamics (MD) simulations at 293, 303 and 313~K have been performed for the four-component liquid crystal mixture, E7, using the software package Material Studio. Order parameters and orientational time correlation functions (TCFs) were calculated from MD trajectories. The rotational viscosity coefficients (RVCs) of the mixture were calculated using the Nemtsov--Zakharov and Fialkowski methods based on statistical-mechanical approaches. Temperature dependences of RVC and density were discussed in detail. Reasonable agreement between the simulated and experimental values was found.

Abstract: Fully atomistic molecular dynamics (MD) simulations at 293, 303 and 313 K have been performed for the four-component liquid crystal mixture, E7, using the software package Material Studio. Order parameters and orientational time correlation functions (TCFs) were calculated from MD trajectories. The rotational viscosity coefficients (RVCs) of the mixture were calculated using the Nemtsov--Zakharov and Fialkowski methods based on statistical-mechanical approaches. Temperature dependences of RVC and density were discussed in detail. Reasonable agreement between the simulated and experimental values was found.

Key words: rotational viscosity, molecular dynamic simulation, nematic liquid crystal, mixture

中图分类号:  (Viscosity of liquids; diffusive momentum transport)

  • 66.20.-d
61.20.Ja (Computer simulation of liquid structure) 61.30.Cz (Molecular and microscopic models and theories of liquid crystal structure) 61.30.Gd (Orientational order of liquid crystals; electric and magnetic field effects on order) 64.75.-g (Phase equilibria)