ArticleProceedings of the National Academy of Sciences of the United States of America2023
Elastic heterogeneity governs asymmetric adsorption-desorption in a soft porous crystal.
Article in Proceedings of the National Academy of Sciences of the United States of America, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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1 citing paper in PubMed.
- Formations of force network and softening of amorphous elastic materials from a coarsen-grained particle model.Scientific reports · 2024Article
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Abstract
Metal-organic frameworks (MOFs), which possess a high degree of crystallinity and a large surface area with tunable inorganic nodes and organic linkers, exhibit high stimuli-responsiveness and molecular adsorption selectivity that enable various applications. The adsorption in MOFs changes the crystalline structure and elastic moduli. Thus, the coexistence of adsorbed/desorbed sites makes the host matrices elastically heterogeneous. However, the role of elastic heterogeneity in the adsorption-desorption transition has been overlooked. Here, we show the asymmetric role of elastic heterogeneity in the adsorption-desorption transition. We construct a minimal model incorporating adsorption-induced lattice expansion/contraction and an increase/decrease in the elastic moduli. We find that the transition is hindered by the entropic and energetic effects which become asymmetric in the adsorption process and desorption process, leading to the strong hysteretic nature of the transition. Furthermore, the adsorbed/desorbed sites exhibit spatially heterogeneous domain formation, implying that the domain morphology and interfacial area between adsorbed/desorbed sites can be controlled by elastic heterogeneity. Our results provide a theoretical guideline for designing soft porous crystals with tunable adsorption hysteresis and the dispersion and domain morphology of adsorbates using elastic heterogeneity.
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