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- W2101201049 abstract "We present the results of computer simulation for the steady shear flows of rodlike molecules using nonequilibrium molecular dynamics simulation (NEMD) method. The model particle is a rigid rod composed of linearly 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, isotropicnematic transition at high shear rates. We elucidate the nature of the ordered system developed from an isotropic 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." @default.
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- W2101201049 date "2000-01-01" @default.
- W2101201049 modified "2023-09-28" @default.
- W2101201049 title "Nonequilibrium Molecular Dynamics Simulation Study on the Shear-Induced Orientational Change of Rodlike Molecules" @default.
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