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서지반출
Nonequilibrium Molecular Dynamics Simulation Study on the Shear-Induced Orientational Change of Rodlike Molecules
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  • Nonequilibrium Molecular Dynamics Simulation Study on the Shear-Induced Orientational Change of Rodlike Molecules
  • Nonequilibrium Molecular Dynamics Simulation Study on the Shear-Induced Orientational Change of Rodlike Molecules
저자명
이창준,심훈구,김운천,이송희,박형숙,Lee. Chang Jun,Sim. Hun Gu,Kim. Un Cheon,Lee. Song Hui,Park. Hyeong Suk
간행물명
Bulletin of the Korean Chemical Society
권/호정보
2000년|21권 4호|pp.434-440 (7 pages)
발행정보
대한화학회
파일정보
정기간행물|ENG|
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기타
이 논문은 한국과학기술정보연구원과 논문 연계를 통해 무료로 제공되는 원문입니다.
서지반출

기타언어초록

We present the results of computer simulation for the steady shear flows of rodlike molecules using nonequi-librium molecular dynamics simulation (NEMD) method. The model particle is a rigid rod composed of lin-early connected 6-sites and the Lennard-Jones 12-6 potential governs interactions between sites in different molecules. The system of rodlike molecules exhibits the change of orientational structure, that is, isotropic-nematic transition at high shear rates. We elucidate the nature of the ordered system developed from an isotro-pic phase by steady shear through an analysis of various quantities: orientational order parameters, orientational pair correlation functions, orientational distribution function, and snapshots of configurations. The effects of temperature and density on the shear rate dependence of orientational structure are described.