Atomistic Simulations for Adsorption, Diffusion, and Separation of Gas Mixtures in Zeolite Imidazolate Frameworks

被引：84

作者：

Keskin, Seda ^{[1
]}

机构：

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

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2011年 / 115卷 / 03期

关键词：

MOLECULAR-DYNAMICS SIMULATIONS; CARBON-DIOXIDE CAPTURE; CANONICAL MONTE-CARLO; FORCE-FIELD; MEMBRANE; CO2; CH4/H-2; CH4; THERMODYNAMICS; EQUILIBRIA;

D O I：

10.1021/jp109743e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Atomically detailed simulations were used to assess the performance of zeolite imidazolate frameworks (ZIFs) for separation of CH4/H-2, CO2/CH4, and CO2/H-2 mixtures to provide information for material selection in adsorbent and membrane designs. Adsorption isotherms and self-diffusivities of gas mixtures in ZIFs were computed using grand canonical Monte Carlo and equilibrium molecular dynamics simulations, respectively. Adsorption selectivity, diffusion selectivity, and permeation selectivity of ZIF membranes were calculated on the basis of the results of atomistic simulations. Selectivity and permeability of gases through ZIF membranes were compared to well-known zeolite membranes and metal organic framework (MOF) membranes. Results showed that ZIF-3 and ZIF-10 exhibit significantly higher adsorption and permeation selectivities for separation of all gas mixtures as compared to widely studied MOF membranes.

引用

页码：800 / 807

页数：8

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