A molecular dynamics calculation is presented for a realistic model of 50CB in the nematic and isotropic states. Atom-atom potential functions of exp-6–1 and torsion are adopted as inter- and intramolecular interactions. Simulated order parameters of the molecule as a whole and of the aliphatic chain are in nearly complete agreement with experimental values. Self-diffusion coefficients as a time-averaged property are also calculated from the simulation data.
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Ono et al. (1991) studied this question.
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