期刊
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
卷 50, 期 13, 页码 8230-8236出版社
AMER CHEMICAL SOC
DOI: 10.1021/ie200540y
关键词
-
Molecular simulations were used to investigate separation of CO2 from CH4 and N-2 in a recently synthesized microporous metal-imidazolate framework (MMIF). Single component adsorption isotherms of CO2, CH4, and N-2 in MMIF were computed using Grand Canonical Monte Carlo simulations, and a good agreement between simulations and experiments was found. Binary mixture adsorption isotherms were also computed and the validity of the ideal adsorbed solution theory was tested. Effects of bulk gas composition, temperature, pressure, and electrostatic interactions on the adsorption selectivity were investigated. MMIF outperformed many other metal organic frameworks and zeolites in adsorption-based CO2 separations. More interestingly, molecular dynamics simulations showed that diffusion of CO2 is several orders of magnitude larger than the diffusivity of CH4 in the pores of MMIF. This makes MMIF a very promising material for kinetic separations with an unprecedentedly high CO2/CH4 selectivity.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据