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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 International Edition
DOI 10.1002/anie.200803067
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Abstract

Use the Force: A force field for the MIL-53(Cr) framework was derived and validated by molecular dynamics simulations. This approach allows the “breathing” of the framework in the presence of CO2 to be captured and gives insight into the structural switching mechanism from a narrow- to a large-pore form (see picture). This force field can be used directly in studies of many guest molecules and, with a minimum adjustment, for other MOF systems.

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Metadata

Authors
Salles, F., Ghoufi, A., Maurin, G., Bell, R. G., Mellot‐Draznieks, C., & Férey, G.
Venue
Angewandte Chemie International Edition
Publisher
Wiley
Published
2008-10-15
Volume
47
Issue
44
Pages
8487-8491
ISSN
  • 1433-7851 (ISSN-L)
  • 1521-3773
DOI
10.1002/anie.200803067
OpenAlex
W4229817723
Cited by
324
References
0
FWCI
17.21
Type
journal article
Language
en
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/anie.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 International Edition. https://doi.org/10.1002/anie.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).

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