Nonequilibrium Molecular Dynamics Simulation of Steady Shear Flows of Fluids Consisting of Model Linear Molecules; Shear Flow of n-Butane.

• MORI Noriyasu

  Department of Mechanophysics Engineering Graduate School of Engineering, Osaka University Suita, Osaka 565–0871, Japan

• TANAKA Takamitsu

  Department of Mechanophysics Engineering Graduate School of Engineering, Osaka University Suita, Osaka 565–0871, Japan

• NAKAMURA Kiyoji

  Department of Mechanophysics Engineering Graduate School of Engineering, Osaka University Suita, Osaka 565–0871, Japan

Bibliographic Information

Other Title

• 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
• チョクサジョウ モデル ブンシ リュウタイ ノ センダン ナガレ ノ ヒヘイコウ ブンシ ドウリキガク シミュレーション ブタン ノ センダン ナガレ

Abstract

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 θ₀ 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.

Journal

• Nihon Reoroji Gakkaishi

  Nihon Reoroji Gakkaishi 27 (1), 9-13, 1999

  The Society of Rheology, Japan

Keywords

• Nonequilibrium molecular dynamics
• Shear flow
• n-Butane
• Rheological property
• Molecular conformation

Details

• CRID: 1390001205093805056
• NII Article ID: 10002771708
• NII Book ID: AN00198812
• DOI: 10.1678/rheology.27.9
• COI: 1:CAS:528:DyaK1MXjtlOrt7Y%3D
• ISSN: 21864586
• ISSN: 03871533
• NDL BIB ID: 4681000
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I4681000
• Web Site: http://www.jstage.jst.go.jp/article/rheology/27/1/27_1_9/_pdf
• Text Lang: ja
• Data Source:
  • JaLC
  • NDL
  • Crossref
  • CiNii Articles
• Abstract License Flag: Disallowed