Diffusion of CH4 and H2 in ZIF-8

被引：133

作者：

Hertaeg, Loreen ^{[1
]}

Bux, Helge ^{[2
]}

Caro, Juergen ^{[2
]}

Chmelik, Christian ^{[4
]}

Remsungnen, Tawun ^{[3
]}

Knauth, Markus ^{[1
]}

Fritzsche, Siegfried ^{[1
]}

机构：

[1] Univ Leipzig, Inst Theoret Phys, D-04103 Leipzig, Germany

[2] Leibniz Univ Hannover, Inst Phys Chem & Electrochem, D-30167 Hannover, Germany

[3] Khon Kaen Univ, Fac Sci, Dept Math, Khon Kaen 40002, Thailand

[4] Univ Leipzig, Inst Expt Phys 1, D-04103 Leipzig, Germany

来源：

JOURNAL OF MEMBRANE SCIENCE | 2011年 / 377卷 / 1-2期

关键词：

ZIF-8; membrane; Molecular dynamics; Permeation measurements; IRM measurements; ZEOLITIC IMIDAZOLATE FRAMEWORKS; FORCE-FIELD; MOLECULAR SIMULATIONS; ADSORPTION; MECHANICS; DYNAMICS;

D O I：

10.1016/j.memsci.2011.01.019

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Initiated by separation factors of up to 15 between CH4 and H-2 found in experiments of gas mixture permeation through a newly developed ZIF-8 membrane the diffusion of CH4 and H-2 in ZIF-8 has been investigated by IR microscopy and molecular dynamics simulations. Several well known interaction parameter sets for simulations have been tested. It turned out that the H-2/CH4-ZIF-8 system is very sensitive with respect to the choice of these parameters. The large differences in the diffusion behavior of CH4 and H-2 are investigated by microscopic simulation tools and compared with experiments. A parameter set has been found that gives reasonable agreement with experimental IR and membrane permeation results. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：36 / 41

页数：6

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