Atomically Detailed Modeling of Metal Organic Frameworks for Adsorption, Diffusion, and Separation of Noble Gas Mixtures

被引：55

作者：

Gurdal, Yeliz ^{[1
]}

Keskin, Seda ^{[1
]}

机构：

[1] Koc Univ, Dept Chem & Biol Engn, TR-34450 Istanbul, Turkey

来源：

INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH | 2012年 / 51卷 / 21期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; LIGHT GASES; FORCE-FIELD; ZEOLITE MEMBRANES; H-2; MIXTURES; CO2; TRANSPORT; HYDROGEN; IRMOF-1; CH4;

D O I：

10.1021/ie300766s

中图分类号：

TQ [化学工业];

学科分类号：

0817 ;

摘要：

Atomically detailed simulations have been widely used to assess gas storage and gas separation properties of metal organic frameworks (MOFs). We used molecular simulations to examine adsorption, diffusion, and separation of noble gas mixtures in MOFs. Adsorption isotherms and self-diffusivities of Xe/Kr and Xe/Ar mixtures at various compositions in ten representative MOFs were computed using grand canonical Monte Carlo and equilibrium molecular dynamics simulations. Several properties of MOFs such as adsorption selectivity, working capacity, diffusion selectivity, permeation selectivity, and gas permeability were evaluated and compared with those of traditional nanoporous materials. Results showed that MOFs are promising candidates for Xe/Kr and Xe/Ar separations due to their high Xe selectivity and permeability.

引用

页码：7373 / 7382

页数：10

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