{"title":"Grand Canonical Monte Carlo Simulation Study of Selective Xe Adsorption Process by Metal Organic Frameworks","authors":"Jeongho An, Jinsoo Kim, Kunok Chang","doi":"10.1007/s11814-024-00352-6","DOIUrl":null,"url":null,"abstract":"<div><p>This study investigates the factors that enhance the selective adsorption performance of Xe and Kr in Metal Organic Frameworks (MOFs) using Grand Canonical Monte Carlo simulation. Simulations were conducted with MOFs such as SBMOF-1, UiO-66, MOF-303, and variant metal doped MOF-303, which have large pores capable of trapping Xe and Kr inside their structures. After the simulation, SBMOF-1 show greatest selectivity, attributed to its large pore distribution with diameters comparable to that of a Xe atom. Among metal doped MOF-303 variants, Au doped MOF-303 exhibited highest selectivity due to its stronger Van der Waals interaction with Xe and also the greatest proportion of pores similar in diameter to Xe atom. This results suggest that a similar pore size with Xe and a deeper Lennard–Jones potential well of doped metal in MOF lower the Lennard–Jones potential and increase the probability of adsorption.</p></div>","PeriodicalId":684,"journal":{"name":"Korean Journal of Chemical Engineering","volume":"42 6","pages":"1217 - 1224"},"PeriodicalIF":2.9000,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Korean Journal of Chemical Engineering","FirstCategoryId":"5","ListUrlMain":"https://link.springer.com/article/10.1007/s11814-024-00352-6","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
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Abstract
This study investigates the factors that enhance the selective adsorption performance of Xe and Kr in Metal Organic Frameworks (MOFs) using Grand Canonical Monte Carlo simulation. Simulations were conducted with MOFs such as SBMOF-1, UiO-66, MOF-303, and variant metal doped MOF-303, which have large pores capable of trapping Xe and Kr inside their structures. After the simulation, SBMOF-1 show greatest selectivity, attributed to its large pore distribution with diameters comparable to that of a Xe atom. Among metal doped MOF-303 variants, Au doped MOF-303 exhibited highest selectivity due to its stronger Van der Waals interaction with Xe and also the greatest proportion of pores similar in diameter to Xe atom. This results suggest that a similar pore size with Xe and a deeper Lennard–Jones potential well of doped metal in MOF lower the Lennard–Jones potential and increase the probability of adsorption.
期刊介绍：
The Korean Journal of Chemical Engineering provides a global forum for the dissemination of research in chemical engineering. The Journal publishes significant research results obtained in the Asia-Pacific region, and simultaneously introduces recent technical progress made in other areas of the world to this region. Submitted research papers must be of potential industrial significance and specifically concerned with chemical engineering. The editors will give preference to papers having a clearly stated practical scope and applicability in the areas of chemical engineering, and to those where new theoretical concepts are supported by new experimental details. The Journal also regularly publishes featured reviews on emerging and industrially important subjects of chemical engineering as well as selected papers presented at international conferences on the subjects.
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