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Towards modeling spatiotemporal processes in metal–organic frameworks

(2021) TRENDS IN CHEMISTRY. 3(8). p.605-619
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Abstract
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
Keywords
IN-SITU SPECTROSCOPY, OPERANDO METHODOLOGY, FORCE-FIELDS, CRYSTAL SIZE, UIO-66, PRESSURE, DYNAMICS, DEFECTS, TIME, HETEROGENEITIES

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MLA
Van Speybroeck, Veronique, et al. “Towards Modeling Spatiotemporal Processes in Metal–Organic Frameworks.” TRENDS IN CHEMISTRY, vol. 3, no. 8, 2021, pp. 605–19, doi:10.1016/j.trechm.2021.04.003.
APA
Van Speybroeck, V., Vandenhaute, S., Hoffman, A., & Rogge, S. (2021). Towards modeling spatiotemporal processes in metal–organic frameworks. TRENDS IN CHEMISTRY, 3(8), 605–619. https://doi.org/10.1016/j.trechm.2021.04.003
Chicago author-date
Van Speybroeck, Veronique, Sander Vandenhaute, Alexander Hoffman, and Sven Rogge. 2021. “Towards Modeling Spatiotemporal Processes in Metal–Organic Frameworks.” TRENDS IN CHEMISTRY 3 (8): 605–19. https://doi.org/10.1016/j.trechm.2021.04.003.
Chicago author-date (all authors)
Van Speybroeck, Veronique, Sander Vandenhaute, Alexander Hoffman, and Sven Rogge. 2021. “Towards Modeling Spatiotemporal Processes in Metal–Organic Frameworks.” TRENDS IN CHEMISTRY 3 (8): 605–619. doi:10.1016/j.trechm.2021.04.003.
Vancouver
1.
Van Speybroeck V, Vandenhaute S, Hoffman A, Rogge S. Towards modeling spatiotemporal processes in metal–organic frameworks. TRENDS IN CHEMISTRY. 2021;3(8):605–19.
IEEE
[1]
V. Van Speybroeck, S. Vandenhaute, A. Hoffman, and S. Rogge, “Towards modeling spatiotemporal processes in metal–organic frameworks,” TRENDS IN CHEMISTRY, vol. 3, no. 8, pp. 605–619, 2021.
@article{8717588,
  abstract     = {{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}},
  author       = {{Van Speybroeck, Veronique and Vandenhaute, Sander and Hoffman, Alexander and Rogge, Sven}},
  issn         = {{2589-5974}},
  journal      = {{TRENDS IN CHEMISTRY}},
  keywords     = {{IN-SITU SPECTROSCOPY,OPERANDO METHODOLOGY,FORCE-FIELDS,CRYSTAL SIZE,UIO-66,PRESSURE,DYNAMICS,DEFECTS,TIME,HETEROGENEITIES}},
  language     = {{eng}},
  number       = {{8}},
  pages        = {{605--619}},
  title        = {{Towards modeling spatiotemporal processes in metal–organic frameworks}},
  url          = {{http://dx.doi.org/10.1016/j.trechm.2021.04.003}},
  volume       = {{3}},
  year         = {{2021}},
}

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