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

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.

Department dc:contributor.department

Chemical Engineering

Grantor dc:publisher

Georgia Institute of Technology

Year dc:date.issued

2012

Author dc:creator

• Van Heest, Timothy Milner

Advisor dc:contributor.advisor

• Sholl, David S.

Committee members dc:contributor.committeemember

• Krista Walton
• Peter Hesketh
• Sankar Nair

• Fractal geometry
• Material
• Noble gas
• Rare gas
• Surface area
• MOF

Handle dc:identifier.uri

http://hdl.handle.net/1853/43715

OAI identifier oai:identifier

oai:repository.gatech.edu:1853/43715