直鎖状モデル分子流体のせん断流れの非平衡分子動力学シミュレーション ; ブタンのせん断流れ Nonequilibrium Molecular Dynamics Simulation of Steady Shear Flows of Fluids Consisting of Model Linear Molecules ; Shear Flow of n-Butane

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著者

    • 森 教安 MORI Noriyasu
    • 大阪大学大学院工学研究科機械物理工学専攻 Department of Mechanophysics Engineering Graduate School of Engineering, Osaka University
    • 田中 隆光 TANAKA Takamitsu
    • 大阪大学大学院工学研究科機械物理工学専攻 Department of Mechanophysics Engineering Graduate School of Engineering, Osaka University
    • 中村 喜代次 NAKAMURA Kiyoji
    • 大阪大学大学院工学研究科機械物理工学専攻 Department of Mechanophysics Engineering Graduate School of Engineering, Osaka University

抄録

Steady shear flows of liquid n-butane were simulated at T=150K and T=300K by an isothermal nonequilibrium molecular dynamics. In the model molecule of n-butane, the bond lengths are fixed by SHAKE algorithm, and the bond angle and dihedral angle are controlled by the corresponding potentials respectively. The liquids exhibit shear-thinning in viscosity at high shear rates and the shear-thinning becomes more remarkable with lowering the temperature. The shear flow also affects the molecular conformation; at the high shear rates, the distribution of the bond angle is more concentrated around θ<sub>0</sub> where the bond angle bending potential is minimum, and the trans configuration becomes increasingly populated. It is suggested that the non-Newtonian viscosity is caused by both the flow-induced orientation and the change of molecular conformation with shear rate. Comparison of our results with those obtained by Morriss, Davies, and Evans [J. Chem. Phys. 94, 7420 (1991)] indicates that the shear-thickening observed in the latter work is caused by the increase in the gauche population at high shear rates.

収録刊行物

  • 日本レオロジー学会誌

    日本レオロジー学会誌 27(1), 9-13, 1999-03

    The Society of Rheology, Japan

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各種コード

  • NII論文ID(NAID)
    10002771708
  • NII書誌ID(NCID)
    AN00198812
  • 本文言語コード
    JPN
  • 資料種別
    ART
  • ISSN
    03871533
  • NDL 記事登録ID
    4681000
  • NDL 雑誌分類
    ZM35(科学技術--物理学)
  • NDL 請求記号
    Z14-725
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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