Title:
Identification of metal-organic framework materials for adsorptive separation of the rare gases: applicability of IAST and effects of inaccessible regions

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dc.contributor.advisor Sholl, David S.
dc.contributor.author Van Heest, Timothy Milner en_US
dc.contributor.committeeMember Krista Walton
dc.contributor.committeeMember Peter Hesketh
dc.contributor.committeeMember Sankar Nair
dc.contributor.department Chemical Engineering en_US
dc.date.accessioned 2012-06-06T16:49:02Z
dc.date.available 2012-06-06T16:49:02Z
dc.date.issued 2012-04-06 en_US
dc.description.abstract A collection of >3000 MOFs with experimentally confirmed structures were screened for performance in three binary separations: Ar/Kr, Kr/Xe, and Xe/Rn. 70 materials were selected for further analysis, and calculations were performed to account for inaccessible regions. Single component GCMC calculations were performed to parameterize IAST calculations on these 70 materials, and the curve fitting problem in IAST was discussed. IAST calculations were confirmed with extensive binary GCMC calculations. For each binary separation, materials were identified with predicted performance that surpasses the state of the art. "Reverse selective" materials, for which a smaller gas species is preferably adsorbed over a larger species, were explained on the basis of surface fractal geometry, computed via a corrected surface area calculation. The effect of temperature on separation performance was also examined. en_US
dc.description.degree MS en_US
dc.identifier.uri http://hdl.handle.net/1853/43715
dc.publisher Georgia Institute of Technology en_US
dc.subject Fractal geometry en_US
dc.subject Material en_US
dc.subject Noble gas en_US
dc.subject Rare gas en_US
dc.subject Surface area en_US
dc.subject MOF en_US
dc.subject.lcsh Gases, Rare
dc.subject.lcsh Adsorption
dc.subject.lcsh Separation (Technology)
dc.subject.lcsh Gases Purification
dc.title Identification of metal-organic framework materials for adsorptive separation of the rare gases: applicability of IAST and effects of inaccessible regions en_US
dc.type Text
dc.type.genre Thesis
dspace.entity.type Publication
local.contributor.advisor Sholl, David S.
local.contributor.corporatename School of Chemical and Biomolecular Engineering
local.contributor.corporatename College of Engineering
relation.isAdvisorOfPublication 95adf488-e447-4e36-882f-01c8887e434a
relation.isOrgUnitOfPublication 6cfa2dc6-c5bf-4f6b-99a2-57105d8f7a6f
relation.isOrgUnitOfPublication 7c022d60-21d5-497c-b552-95e489a06569
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