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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 21, Number 3
BKCSDE 21(3)
March 20, 2000 

Molecular Dynamics Simulation Studies of a Model System for Liquid Crystals Consisting of Rodlike Molecules in NPT Ensemble
Chang Jun Lee, Hoon Goo Sim, Woon Chun Kim, Song Hi Lee, Hyungsuk Pak*
Molecular dynamics simulation studies for thermotropic liquid crystalline systems composed of rodlike mole-cules with 6 Lennard-Jones interaction sites were performed in NPT ensemble. Within the range of temperature studied, the system exhibited isotropic and smectic phase. For the characterization of the smectic phase, we ex-amined the structure of the liquid crystalline phase via the radial distribution function, its longitudinal and trans-verse components to the director, and other orientational correlation functions. In the smectic A phase, our results showed a large anisotropy in translational motion (i.e., D >> D∥ ), and the decay of the collective orien-tational correlation function of rank two became slower than that of the single particle orientational correlation function of rank one. Comments on the spontaneous growth of orientational order directly from the isotropic phase are given.
310 - 316
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