%0 Journal Article
%T Pore opening and breathing transitions in metal-organic frameworks: Coupling adsorption and deformation
%+ Laboratoire Charles Coulomb (L2C)
%A Formalik, Filip
%A Neimark, Alexander V.
%A Rogacka, Justyna
%A Firlej, Lucyna
%A Kuchta, Bogdan
%< avec comité de lecture
%Z L2C:20-053
%@ 0021-9797
%J Journal of Colloid and Interface Science
%I Elsevier
%V 578
%P 77-88
%8 2020-10-15
%D 2020
%R 10.1016/j.jcis.2020.05.105
%M 32512398
%K Osmotic potential
%K Metal-organic framework
%K Phase transformations
%Z Physics [physics]/Physics [physics]/Computational Physics [physics.comp-ph]
%Z Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci]Journal articles
%X Soft porous crystals undergo large structural transformations under a variety of physical stimuli. Breathing-like transformations, occurring with a large volume change, have been associated with an existence of bi-stable or multi-stable crystal structures. Here, we provide a detailed, multiscale qualitative and quantitative analysis of the adsorption-induced “breathing” transformations in two metal organic frameworks (MOFs): MIL-53(Al) which is a reference case of our approach, and recently synthetized JUK-8, which does not show any bistability without adsorbate. The proposed approach is based on atomistic simulations and does not require any empirical or adjustable parameters. It allows for a prediction of potential structural transformations in MOF and, in the case of adsorption-induced deformations, a calculation of the adsorption stress. We also show that the quantitative agreement between calculated and experimental results critically depends on the quality of the dispersion energy correction.
%G English
%L hal-02864094
%U https://hal.science/hal-02864094
%~ CNRS
%~ L2C
%~ MIPS
%~ UNIV-MONTPELLIER
%~ UM-2015-2021