金属有机骨架
吸附
分子动力学
位阻效应
大正则系综
气体分离
密度泛函理论
蒙特卡罗方法
化学物理
扩散
材料科学
化学
热力学
统计物理学
计算化学
物理化学
物理
膜
有机化学
生物化学
统计
数学
作者
Taku Watanabe,David S. Sholl
出处
期刊:Langmuir
[American Chemical Society]
日期:2012-07-11
卷期号:28 (40): 14114-14128
被引量:227
摘要
The selection of metal–organic frameworks (MOFs) for gas adsorption and separation has become a significant challenge over the past decade because of the large number of new structures reported every year. We applied a multiscale computational approach to screen existing MOFs for CO2/N2 separation. Pore characteristics of 1163 MOFs were analyzed by the method developed by Haldoupis, Nair, and Sholl (Haldoupis, E.; Nair, S.; Sholl, D. S. J. Am. Chem. Soc.2010, 132, 7528) using a simple steric model. On the basis of the pore size analysis, 359 MOFs were examined by classical molecular simulations. Adsorption and diffusion properties were computed using grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations, respectively. These molecular simulations were used to assess which materials hold the greatest promise as membrane materials for CO2/N2 separations. Finally, density functional theory (DFT) calculations were performed to provide preliminary information on the dynamic framework motion of selected MOFs.
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