A New Algorithm of Boundary-Driven Type Non-Equilibrium Molecular Dynamics for Simulating Membrane Permeation of Gas Mixtures
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概要
- 論文の詳細を見る
A Boundary-Driven type Non-Equilibrium MD (BD-NEMD) technique combined with the μVT-MC and NpT-Gibbs MC methods has been developed to simulate membrane permeation of gas mixtures. By using the new technique, simulations were carried out on permeation of binary mixtures, which consist of two kinds of LJ fluids differing in the LJ energy parameter and the molar mass. Two important results were obtained; (1) the permselectivity is affected by two factors, the adsorption equilibrium selectivity and the difference in molecular diffusivity, and (2) it increases as the weakly adsorptive molecules diffuse more slowly.
- 社団法人 化学工学会の論文
- 2005-04-01
著者
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FURUKAWA Shin-ichi
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of En
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NITTA Tomoshige
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of En
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古川 信一
大阪大学大学院基礎工学研究科 物質創成専攻化学工学領域
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Furukawa Shin-ichi
Division Of Chemical Engineering Department Of Chemical Science And Engineering Graduate School Of E
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Nitta Tomoshige
Division Of Chemical Engineering Department Of Chemical Science And Engineering Graduate School Of E
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Nitta Tomoshige
Division Of Chemical Engineering Department Of Materials Engineering Science Graduate School Of Engi
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古川 信一
Division of Chemical Engineering, Department of Materials Engineering Science, Graduate School of Engineering Science, Osaka University
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