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Cited by 237

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Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL‐53(Cr) upon Thermal Activation and CO2 Adsorption

Salles, Fabrice, Ghoufi, Aziz, Maurin, Guillaume, Bell, Robert G., Mellot‐Draznieks, Caroline, Férey, Gérard·2008·Angewandte Chemie
DOI 10.1002/ange.200803067
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Abstract

Atmungsaktiv: Mithilfe von Moleküldynamiksimulationen wurde ein Kraftfeld für das MIL-53(Cr)-Gerüst erstellt und validiert. Dieser Ansatz gibt einen Einblick in die „Atmung“ des Gerüsts in Gegenwart von CO2 und in den Mechanismus der Umschaltung von einer engporigen zu einer weitporigen Struktur (siehe Bild). Dieses Kraftfeld lässt sich direkt bei Untersuchungen einer Vielzahl an Gastmolekülen und (mit nur geringen Anpassungen) anderer MOF-Systeme anwenden.

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Metadata

Authors
Salles, F., Ghoufi, A., Maurin, G., Bell, R. G., Mellot‐Draznieks, C., & Férey, G.
Venue
Angewandte Chemie
Publisher
Wiley
Published
2008-10-15
Volume
120
Issue
44
Pages
8615-8619
ISSN
  • 0044-8249 (ISSN-L)
  • 1521-3757
DOI
10.1002/ange.200803067
OpenAlex
W2127058386
Cited by
237
References
0
FWCI
16.21
Type
journal article
Language
de
Open access
closed
Licence
onlinelibrary.wiley.com/termsAndConditions#vor (vor)

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CoChat. (2026). Citation check: Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL‐53(Cr) upon Thermal Activation and CO2 Adsorption. https://app.cochat.ai/papers/10.1002/ange.200803067
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Salles, F., Ghoufi, A., Maurin, G., Bell, R. G., Mellot‐Draznieks, C., & Férey, G. (2008). Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL‐53(Cr) upon Thermal Activation and CO2 Adsorption. Angewandte Chemie. https://doi.org/10.1002/ange.200803067

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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).

Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.