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Mild-Temperature Supercritical Water Confined in Hydrophobic Metal-Organic Frameworks.

Sebastiano MerchioriAndrea Le DonneJosh D LittlefairAlexander Rowland LoweJiang-Jing YuXu-Dong WuMian LiDan LiMonika Geppert-RybczyńskaŁukasz SchellerBenjamin A TrumpAndrey A YakovenkoPaweł ZajdelMirosław A Chora ŻewskiYaroslav GrosuSimone Meloni
Published in: Journal of the American Chemical Society (2024)
Fluids under extreme confinement show characteristics significantly different from those of their bulk counterpart. This work focuses on water confined within the complex cavities of highly hydrophobic metal-organic frameworks (MOFs) at high pressures. A combination of high-pressure intrusion-extrusion experiments with molecular dynamic simulations and synchrotron data reveals that supercritical transition for MOF-confined water takes place at a much lower temperature than in bulk water, ∼250 K below the reference values. This large shifting of the critical temperature ( T c ) is attributed to the very large density of confined water vapor in the peculiar geometry and chemistry of the cavities of Cu 2 tebpz (tebpz = 3,3',5,5'-tetraethyl-4,4'-bipyrazolate) hydrophobic MOF. This is the first time the shift of T c is investigated for water confined within highly hydrophobic nanoporous materials, which explains why such a large reduction of the critical temperature was never reported before, neither experimentally nor computationally.
Keyphrases
  • metal organic framework
  • ionic liquid
  • climate change
  • aqueous solution
  • mass spectrometry
  • machine learning
  • single molecule
  • electronic health record