計算化学を利用した高分子膜へのガス透過・収着の評価 Permeation and Sorption in Polymer Membrane Based on a Molecular Dynamics Simulation

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The permeability, diffusivity and solubility of gas in rubbery polymer membrane have been studied using a pseudononequilibrium molecular dynamics (MD) simulation. We employed the 'permeation simulation' composed of gas/membrane/vacuum, and another is the 'sorption simulation' composed of gas/membrane/gas. In both models, the adoption of the virtual liquid molecules, which have no interaction with the gas molecules, allowed the control of the system pressure that led to the quantitative transport simulation analogous to the real experiments. The permeation coefficient, the mutual diffusion coefficient and solubility coefficient of oxygen in poly(dimethyl siloxane) at 298 K were directly obtained from the present MD simulation using the two simulation models. These calculated parameters were comparable to the experimental values. The present method may be useful for obtaining information on the microscopic aspects of the transport process of small molecules both at the interface and inside the rubbery polymer membrane.

収録刊行物

  • 膜 32(2), 62-70, 2007-03-01

    THE MEMBRANE SOCIETY OF JAPAN

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各種コード

  • NII論文ID(NAID)
    10018865725
  • NII書誌ID(NCID)
    AN0023215X
  • 本文言語コード
    JPN
  • 資料種別
    REV
  • ISSN
    03851036
  • NDL 記事登録ID
    8767441
  • NDL 雑誌分類
    ZR2(科学技術--生物学--生化学)
  • NDL 請求記号
    Z18-1127
  • データ提供元
    CJP書誌  NDL  J-STAGE 
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