Journal
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
Volume 114, Issue 3, Pages E287-E296Publisher
NATL ACAD SCIENCES
DOI: 10.1073/pnas.1613874114
Keywords
metal-organic frameworks; flexible metal-organic frameworks; statistical mechanics; porous materials; gas storage
Categories
Funding
- Center for Gas Separations Relevant to Clean Energy Technologies, an Energy Frontier Research Center - US Department of Energy (DOE), Office of Basic Energy Sciences [DE-SC0001015]
- National Science Foundation Sustainable Chemistry, Engineering, and Materials (SusChEM) initiative [DMR 1410557]
- European Research Council under the European Union [666983]
- Office of Science of the US DOE [DE-AC02-05CH11231]
- European Research Council (ERC) [666983] Funding Source: European Research Council (ERC)
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1410557] Funding Source: National Science Foundation
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Some nanoporous, crystalline materials possess dynamic constituents, for example, rotatable moieties. These moieties can undergo a conformation change in response to the adsorption of guest molecules, which qualitatively impacts adsorption behavior. We pose and solve a statistical mechanical model of gas adsorption in a porous crystal whose cages share a common ligand that can adopt two distinct rotational conformations. Guest molecules incentivize the ligands to adopt a different rotational configuration than maintained in the empty host. Our model captures inflections, steps, and hysteresis that can arise in the adsorption isotherm as a signature of the rotating ligands. The insights disclosed by our simple model contribute a more intimate understanding of the response and consequence of rotating ligands integrated into porous materials to harness them for gas storage and separations, chemical sensing, drug delivery, catalysis, and nanoscale devices. Particularly, our model reveals design strategies to exploit these moving constituents and engineer improved adsorbents with intrinsic thermal management for pressure-swing adsorption processes.
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