Influence of Volume Fluctuation on End-over-End Rotational Dynamics for a Nematic Liquid-Crystal Phase Molecular-Dynamics Simulation
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- SATOH Katsuhiko
- College of General Education, Osaka Sangyo University
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The end-over-end rotational motion of nematic-phase molecules was examined by an isobaric-isothermal molecular-dynamics simulation for a Gay-Berne mesogenic system. The result was compared with the Meier-Saupe theory and the previous result obtained from a molecular-dynamics simulation for the same Gay-Berne model at constant volume in order to examine the influence of volume fluctuation on nematic-phase dynamics. The results from the simulation at constant pressure were closer to the theoretical value the retardation factor g||, which is the concept used to interpret reduction of the relaxation time for end-over-end rotational molecular motion, throughout the entire range of the second-rank orientational order parameter <P2> and the strength parameter of Maier-Saupe form σ than were those values for constant volume. Volume fluctuation is important in evaluating the retardation factor g||. This finding significantly increases our understanding of the role of pressure control in the simulation of slow dynamics in the liquid crystalline phase.
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 5 (4), 165-170, 2006
日本コンピュータ化学会
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詳細情報 詳細情報について
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- CRID
- 1390282680155721344
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- NII論文ID
- 130000056913
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- NII書誌ID
- AA11657986
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- COI
- 1:CAS:528:DC%2BD2sXnsVyjtw%3D%3D
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- ISSN
- 13473824
- 13471767
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- NDL書誌ID
- 8621326
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- 本文言語コード
- en
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- データソース種別
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- JaLC
- NDL
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- 使用不可