Molecular Simulation Studies on Adsorption of Propane/Propylene in NaA Zeolite by Using a Monte Carlo Technique

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著者

    • Zhang Yi ZHANG YI
    • Division of Chemical Engineering, Department of Chemical Science and Engineering, Graduate School of Engineering Science, Osaka University
    • Nitta Tomoshige NITTA TOMOSHIGE
    • Division of Chemical Engineering, Department of Chemical Science and Engineering, Graduate School of Engineering Science, Osaka University

抄録

A <I>μVT</I>-ensemble Orientational-Bias Monte Carlo technique has been utilized to simulate adsorption isotherms of pure and mixed propane/propylene in NaA zeolite at 298.15 K. An atomic potential model of Catlow <I>et al</I>. (1991) and Oie <I>et al</I>. (1981) is found to represent the experimental isotherms satisfactorily. The simulations reveal the reason why propylene is adsorbed much more strongly than propane; i.e. the adsorption energy of propylene is 10 kJ/mol larger than that of propane, mainly through the Coulomb interactions between propylene molecules and zeolite atoms/Na ions. Pure adsorption isotherms of propane/propylene obtained from the simulations are correlated with four theoretical models: Langmuir, multi-site occupancy, two-dimensional van der Waals fluid and Ruthven+U models. The latter three models are found to fit much better than the Langmuir model because they take account of interactions between adsorbed molecules, the contribution of which has been clarified to be significant from the simulations.<BR>The simulation isotherms of propane/propylene mixtures, calculated at 100 kPa in total pressure and 298.15 K, show a novel feature of mixed-gas adsorption; i.e. the adsorption of propane, a weak adsorbate, increases with the decrease in the partial pressure of propane and reaches a maximum in a low mole fraction of proylene. This unusual mixed-gas adsorption has been ascribed to a "sorption effect" through the molecular interactions of propylene molecules appreciably adsorbed in zeolite. The simulation mixed-gas isotherms are qualitatively well predicted by the above three models, while the Langmuir model with the IAST (Ideal Adsorbed Solution Theory) fails to predict the existence of a maximum adsorption of propane.

収録刊行物

  • Journal of chemical engineering of Japan

    Journal of chemical engineering of Japan 36(9), 1085-1094, 2003-09-01

    公益社団法人 化学工学会

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各種コード

  • NII論文ID(NAID)
    10013414446
  • NII書誌ID(NCID)
    AA00709658
  • 本文言語コード
    ENG
  • 資料種別
    ART
  • ISSN
    00219592
  • NDL 記事登録ID
    6730760
  • NDL 雑誌分類
    ZP1(科学技術--化学・化学工業)
  • NDL 請求記号
    Z53-R395
  • データ提供元
    CJP書誌  CJP引用  NDL  J-STAGE 
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