Portal de Periódicos da CAPES

Computational screening of metal-organic frameworks for xenon/krypton separation

2010; Wiley; Volume: 57; Issue: 7 Linguagem: Inglês

10.1002/aic.12397

1547-5905

P.E. Ryan, Omar K. Farha, Linda J. Broadbelt, Randall Q. Snurr,

Inorganic Fluorides and Related Compounds

AIChE JournalVolume 57, Issue 7 p. 1759-1766 Separations Computational screening of metal-organic frameworks for xenon/krypton separation Patrick Ryan, Patrick Ryan Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208Search for more papers by this authorOmar K. Farha, Omar K. Farha Dept. of Chemistry, Northwestern University, Evanston, IL 60208Search for more papers by this authorLinda J. Broadbelt, Linda J. Broadbelt Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208Search for more papers by this authorRandall Q. Snurr, Corresponding Author Randall Q. Snurr [email protected] Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208Search for more papers by this author Patrick Ryan, Patrick Ryan Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208Search for more papers by this authorOmar K. Farha, Omar K. Farha Dept. of Chemistry, Northwestern University, Evanston, IL 60208Search for more papers by this authorLinda J. Broadbelt, Linda J. Broadbelt Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208Search for more papers by this authorRandall Q. Snurr, Corresponding Author Randall Q. Snurr [email protected] Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208Dept. of Chemical and Biological Engineering, Northwestern University, Evanston, IL 60208Search for more papers by this author First published: 17 August 2010 https://doi.org/10.1002/aic.12397Citations: 131Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Abstract 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. © 2010 American Institute of Chemical Engineers AIChE J, 2011 Citing Literature Supporting Information Additional Supporting Information may be found in the online version of this article. Filename Description AIC_12397_sm_suppinfo.pdf1.3 MB Supporting Information Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article. Volume57, Issue7July 2011Pages 1759-1766 RelatedInformation