期刊
AICHE JOURNAL
卷 57, 期 7, 页码 1759-1766出版社
WILEY-BLACKWELL
DOI: 10.1002/aic.12397
关键词
adsorption/gas; simulation; molecular; thermodynamics/statistical
资金
- 3M Fellowship
- Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy [DE-FG02-03ER15457]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
A variety of metal-organic frameworks (MOFs) with varying linkers, topologies, pore sizes, and metal atoms were screened for xenon/krypton separation using grand canonical Monte Carlo (GCMC) simulations. The results indicate that small pores with strong adsorption sites are desired to preferentially adsorb xenon over krypton in multicomponent adsorption. However, if the pore size is too small, it can significantly limit overall gas uptake, which is undesirable. Based on our simulations, MOF-505 was identified as a promising material due to its increased xenon selectivity over a wider pressure range compared with other MOFs investigated. (C) 2010 American Institute of Chemical Engineers AIChE J, 57: 1759-1766, 2011
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