Simulating Enhanced Methane Deliverable Capacity of Guest Responsive Pores in Intrinsically Flexible MOFs [electronic resource]
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Full Text (via OSTI) |
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| Corporate Authors: | , |
| Format: | Government Document Electronic eBook |
| Language: | English |
| Published: |
Washington, D.C. : Oak Ridge, Tenn. :
United States. Department of Energy. Office of Science ; Distributed by the Office of Scientific and Technical Information, U.S. Department of Energy,
2019.
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| Subjects: |
| Abstract: | In this work, a novel computational procedure, based on the principles of flat-histogram Monte Carlo, is developed for facile prediction of the adsorption thermodynamics of intrinsically flexible adsorbents. We then demonstrate how an accurate prediction of methane deliverable capacity in a metal?organic framework (MOF) with significant intrinsic flexibility requires use of such a method. Dynamic side chains in the framework respond to methane adsorbates and reorganize to exhibit a more conducive pore space at high adsorbate densities while simultaneously providing a less conducive pore space at low adsorbate densities. This ?responsive pore? MOF achieves ̃20% higher deliverable capacity than if the framework were rigid and elucidates a strategy for designing high deliverable capacity MOFs in the future. |
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| Item Description: | Published through Scitech Connect. 09/18/2019. "SAND2021-3153J." "Journal ID: ISSN 1948-7185." "Other: 694833." Witman, Matthew ; Wright, Bradley ; Smit, Berend ; |
| Physical Description: | Size: p. 5929-5934 : digital, PDF file. |