Theoretical investigations of rotational phenomena and dielectric properties in a nematic liquid crystal |
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Authors: | AV Zakharov A Maliniak |
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Institution: | (1) Division of Physical Chemistry, Arrhenius Laboratory, Stockholm University, S-10691 Stockholm, Sweden, SE |
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Abstract: | The molecular dynamics (MD) simulation, based on a realistic atom-atom interaction potential, was performed on 4-n-pentyl-4'-cyanobiphenyl (5CB) in the nematic phase. The rotational viscosity coefficients (RVCs) γ
i, (i = 1, 2) and the ratio of the RVCs λ = - γ
2/γ
1 were investigated. Furthermore, static and frequency-dependent dielectric constants and ε were calculated using parameters obtained from the MD simulation. Time correlation functions were computed and used to determine
the rotational diffusion coefficient, D
⊥. The RVCs and λ were evaluated using the existing statistical-mechanical approach (SMA), based on a rotational diffusion
model. The SMA rests on a model in which it is assumed that the reorientation of an individual molecule is a stochastic Brownian
motion in a certain potential of mean torque. According to the SMA, γ
i are dependent on the orientational order and rotational diffusion coefficients. The former was characterized using: i) orientational
distribution function (ODF), and ii) a set of order parameters, both derived from analyses of the MD trajectory. A reasonable
agreement between the calculated and experimental values of γ
i and λ was obtained.
Received 22 March 2000 and Received in final form 8 October 2000 |
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Keywords: | PACS 61 30 -v Liquid crystals – 61 30 Cz Theory and models of liquid crystal structure |
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