Heterogeneous Microscopic Dynamics of Intruded Water in a Superhydrophobic Nanoconfinement : Neutron Scattering and Molecular Modeling
Wolanin, Julie (Université Grenoble Alpes)
Michel, Lucas 1923- (Université Grenoble Alpes)
Tabacchioni, D. (Université Grenoble Alpes)
Zanotti, Jean-Marc (Université Paris-Saclay)
Peters, Jens-Uwe (Institut Laue Langevin)
Imaz, Inhar (Institut Català de Nanociència i Nanotecnologia)
Coasne, Benoit (Université Grenoble Alpes)
Plazanet, Marie (Université Grenoble Alpes)
Picard, Cyril (Université Grenoble Alpes)

Date:	2021
Abstract:	With their strong confining porosity and versatile surface chemistry, zeolitic imidazolate frameworks-including the prototypical ZIF-8-display exceptional properties for various applications. In particular, the forced intrusion of water at high pressure (∼25 MPa) into ZIF-8 nanopores is of interest for energy storage. Such a system reveals also ideal to study experimentally water dynamics and thermodynamics in an ultrahydrophobic confinement. Here, we report on neutron scattering experiments to probe the molecular dynamics of water within ZIF-8 nanopores under high pressure up to 38 MPa. In addition to an overall confinement-induced slowing down, we provide evidence for strong dynamical heterogeneities with different underlying molecular dynamics. Using complementary molecular simulations, these heterogeneities are found to correspond to different microscopic mechanisms inherent to vicinal molecules located in strongly adsorbing sites (ligands) and other molecules nanoconfined in the cavity center. These findings unveil a complex microscopic dynamics, which results from the combination of surface residence times and exchanges between the cavity surface and center.
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Language:	Anglès
Document:	Article ; recerca ; Versió acceptada per publicar
Subject:	Dynamical heterogeneities ; High pressure ; Microscopic dynamics ; Molecular simulations ; Nanoconfinements ; Neutron scattering experiments ; Property ; Ultrahydrophobic ; Water dynamics ; Zeolitic imidazolate frameworks
Published in:	Journal of physical chemistry B, Vol. 125, Num. 36 (September 2021) , p. 10392-10399, ISSN 1520-5207

DOI: 10.1021/acs.jpcb.1c06791

Postprint 11 p, 1.1 MB

The record appears in these collections:
Research literature > UAB research groups literature > Research Centres and Groups (research output) > Experimental sciences > Catalan Institute of Nanoscience and Nanotechnology (ICN2)
Articles > Research articles
Articles > Published articles