Towards modeling spatiotemporal processes in metal-organic frameworks

V Van Speybroeck and S Vandenhaute and AEJ Hoffman and SMJ Rogge, TRENDS IN CHEMISTRY, 3, 605-619 (2021).

DOI: 10.1016/j.trechm.2021.04.003

Metal-organic frameworks (MOFs) are hybrid materials constructed from metal clusters linked by organic linkers, which can be engineered for target functional applications in, for example, catalysis, sensing, and storage. The dynamic response of MOFs on external stimuli can be tuned by spatial heterogeneities such as defects and crystal size as well as by operating conditions such as temperature, pressure, moisture, and external fields. Modeling the spatiotemporal evolution of MOFs under operating conditions and at length and time scales comparable with experimental observations is extremely challenging. Herein, we give a status on modeling spatiotemporal processes in MOFs under working conditions and reflect on how modeling can be reconciled with in situ spectroscopy measurements. Defining the spatiotemporal response of metal-organic frameworks MOFs emerged in the past few decades as an intriguing and versatile class of materials showing anomalous responses to certain triggers. A few examples of such atypical behavior are: negative linear compressibility 2, where on the exertion of pressure the material expands along one or more directions instead of contracting; negative thermal expansion 3-5, where the material

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