多孔性無機膜の分子シミュレーションと気体透過性予測

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  • 吉岡 朋久
    広島大学 大学院工学研究院 物質化学工学部門

書誌事項

タイトル別名
  • Molecular Simulation for Microporous Inorganic Membrames andApplication to Estimation of Gas Permeation Characteristics
  • タコウセイ ムキマク ノ ブンシ シミュレーション ト キタイ トウカセイ ヨソク

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抄録

A non–equilibrium molecular dynamics (MD)technique can be effectively utilized for calculation of permeability ofgases in microporous inorganic membranes as well as adsorption and diffusion simulations combined with the “sorp-tion–diffusion (SD)model”. The effects of microporous structures, such as membrane density and pore size distribu-tion, on gas permeation properties were examined. Analytical model for prediction of permeability and molecularsimulation assisted calculation of permeability were successfully applied to reveal molecular permeation mechanismsin micropores. Microporous structures and physical chemical characteristics of new organosilica materials havebeen also getting clear by using molecular simulations. Gas permeability and selectivity of a BTESE–derivedorganosilica membrane was well predicted from adsorption and diffusion simulations using the SD model. Thedemand of molecular simulation assisted prediction of membrane performance would be of importance especially fordesign of organic–inorganic hybrid microporous membranes.

収録刊行物

  • 膜

    膜 39 (6), 357-365, 2014

    日本膜学会

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