{"id":{"repo_id":"gatech","oai_identifier":"oai:repository.gatech.edu:1853/43715"},"canonical_url":"https://search.dev.ndltd.org/etd/gatech/oai:repository.gatech.edu:1853/43715","repository":{"repo_id":"gatech","name":"Georgia Tech","base_url":"https://repository.gatech.edu/server/oai/request"},"display":{"title":"Identification of metal-organic framework materials for adsorptive separation of the rare gases: applicability of IAST and effects of inaccessible regions","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.","abstract_html":"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.","abstract_has_math":false,"creators":["Van Heest, Timothy Milner"],"institution":"Georgia Institute of Technology","degree_name":null,"degree_level":null,"degree_discipline":null,"degree_department":"Chemical Engineering","school":null,"contributors":[],"advisors":["Sholl, David S."],"committee_chairs":[],"committee_members":["Krista Walton","Peter Hesketh","Sankar Nair"],"year":2012,"date_issued":"2012-04-06","date_published":"2012-04-06","updated_at":"2026-07-27T19:49:46Z","subjects":["Fractal geometry","Material","Noble gas","Rare gas","Surface area","MOF"],"languages":[],"rights":[],"rights_urls":[],"identifier_entries":[]},"links":{"outbound_url":"http://hdl.handle.net/1853/43715","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.advisor","label":"Advisor","values":["Sholl, David S."]},{"key":"dc:contributor.committeemember","label":"Committee Member","values":["Krista Walton","Peter Hesketh","Sankar Nair"]},{"key":"dc:contributor.department","label":"Department","values":["Chemical Engineering"]},{"key":"dc:creator","label":"Author","values":["Van Heest, Timothy Milner"]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2012-06-06T16:49:02Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2012-06-06T16:49:02Z"]},{"key":"dc:date.issued","label":"Date","values":["2012-04-06"]},{"key":"dc:publisher","label":"Institution","values":["Georgia Institute of Technology"]},{"key":"dc:type","label":"Dc Type","values":["Text"]}]},{"id":"subjects_keywords","label":"Subjects and Keywords","entries":[{"key":"dc:subject","label":"Dc Subject","values":["Fractal geometry","Material","Noble gas","Rare gas","Surface area","MOF"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/1853/43715"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["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."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["MS"]},{"key":"dc:title","label":"Title","values":["Identification of metal-organic framework materials for adsorptive separation of the rare gases: applicability of IAST and effects of inaccessible regions"]}]}],"canonical_facts":{"dc:contributor.advisor":["Sholl, David S."],"dc:contributor.committeemember":["Krista Walton","Peter Hesketh","Sankar Nair"],"dc:contributor.department":["Chemical Engineering"],"dc:creator":["Van Heest, Timothy Milner"],"dc:date.accessioned":["2012-06-06T16:49:02Z"],"dc:date.available":["2012-06-06T16:49:02Z"],"dc:date.issued":["2012-04-06"],"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."],"dc:description.degree":["MS"],"dc:identifier.uri":["http://hdl.handle.net/1853/43715"],"dc:publisher":["Georgia Institute of Technology"],"dc:subject":["Fractal geometry","Material","Noble gas","Rare gas","Surface area","MOF"],"dc:title":["Identification of metal-organic framework materials for adsorptive separation of the rare gases: applicability of IAST and effects of inaccessible regions"],"dc:type":["Text"]},"updated_at":"2026-07-27T19:49:46Z"}