Effects of Surface Heterogeneity on Gas Permeation through Slit-Like Carbon Membranes by Non-Equilibrium Molecular Dynamics Simulations

JOURNAL OF CHEMICAL ENGINEERING OF JAPAN

Kotaro Hayashi¹  Shin-ichi Furukawa¹  Tomoshige Nitta¹ 

[1] Department of Chemical Science and Engineering, Graduate School of Engineering Science, Osaka University

关键词: Membrane;    Non-Equilibrium Molecular Dynamics;    Heterogeneous Surface;    Methane;    Ethane;   

DOI  :  10.1252/jcej.30.1107

来源: Maruzen Company Ltd

【 摘 要 】

References(18)Cited-By(24)Computer simulations have been performed to study the effects of surface heterogeneity on gas permeation through slit-like carbon membranes by using a novel simulation technique, μVT ensemble Non-Equilibrium Molecular Dynamics. The energetically heterogeneous surfaces are made by randomly removing a certain number of carbons on the first layer of graphite basal planes. Methane (1) and ethane (2) are used as model gases for pure- and mixed-gas permeations. A small heterogeneity on the pore surface is found to result in a large decrease in the permeation fluxes due to an increase in frequency of molecular collisions onto heterogeneous sites. The densities in equilibrium with feed gases decrease almost linearly with an increase in the surface heterogeneity, though the decrease is not so large as that in permeation fluxes. In the case of the permeation of a binary mixture, permselectivity of a more adsorptive substance (ethane), which is much larger than the ratio of pure gas permeances, P^2/P^1, is found to change only slightly with an increase in the surface heterogeneity.

【 授权许可】

Unknown