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Title: Nanoporous Materials Can Tune the Critical Point of a Pure Substance

Molecular simulations and NMR relaxometry experiments demonstrate that pure benzene or xylene confined in isoreticular metal–organic frameworks (IRMOFs) exhibit true vapor–liquid phase equilibria where the effective critical point may be reduced by tuning the structure of the MOF. Our results are consistent with vapor and liquid phases extending over many MOF unit cells. These results are counterintuitive since the MOF pore diameters are approximately the same length scale as the adsorbate molecules. Lastly, as applications of these materials in catalysis, separations, and gas storage rely on the ability to tune the properties of adsorbed molecules, we anticipate that the ability to systematically control the critical point, thereby preparing spatially inhomogeneous local adsorbate densities, could add a new design tool for MOF applications.
 [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Univ. of California, Berkeley, CA (United States)
  2. Univ. of California, Berkeley, CA (United States); Norwegian Univ. of Science and Technology, Trondheim (Norway)
  3. Univ. of California, Berkeley, CA (United States); Delft Univ. of Technology (Netherlands)
  4. Univ. of California, Berkeley, CA (United States; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  5. Univ. of California, Berkeley, CA (United States; Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Inst. of Chemical Sciences and Engineering (Switzerland)
Publication Date:
OSTI Identifier:
Grant/Contract Number:
SC0001015; AC02-05CH11231; 230534
Accepted Manuscript
Journal Name:
Angewandte Chemie (International Edition)
Additional Journal Information:
Journal Name: Angewandte Chemie (International Edition); Journal Volume: 54; Journal Issue: 48; Journal ID: ISSN 1433-7851
Research Org:
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
36 MATERIALS SCIENCE metal–organic frameworks; microporous materials; NMR relaxometry; phase diagrams; phase transitions