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서지반출
Molecular Dynamics Simulation Studies of a Model System for Liquid Crystals Consisting of Rodlike Molecules in NPT Ensemble
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  • Molecular Dynamics Simulation Studies of a Model System for Liquid Crystals Consisting of Rodlike Molecules in NPT Ensemble
  • Molecular Dynamics Simulation Studies of a Model System for Liquid Crystals Consisting of Rodlike Molecules in NPT Ensemble
저자명
이창준,심훈구,김운춘,이송희,박형숙,Lee. Chang Jun,Sim. Hun Gu,Kim. Un Chun,Lee. Song Hui,Park. Hyeong Suk
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2000년|21권 3호|pp.310-316 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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기타
이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
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기타언어초록

Molecular dynamics simulation studies for thermotropic liquid crystalline systems conposed of rodlike molecules with 6 Lennard-Jones interaction sites wre 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 examined the structure of the liquid crystalline phase via the radial distribution function, its longitudinal and transverse components to the director, and other orientational correlation function, its longitudinal and transverse 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 orientational 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.