Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL-53(Cr) upon Thermal Activation and CO2 Adsorption†
Fabrice Salles Dr.
Institut Charles Gerhardt Montpellier, Université Montpellier 2, Place E. Bataillon, 34095 Montpellier cedex 05 (France), Fax: (+33) 4-6714-4290
Search for more papers by this authorAziz Ghoufi Dr.
Institut Charles Gerhardt Montpellier, Université Montpellier 2, Place E. Bataillon, 34095 Montpellier cedex 05 (France), Fax: (+33) 4-6714-4290
Search for more papers by this authorGuillaume Maurin Dr.
Institut Charles Gerhardt Montpellier, Université Montpellier 2, Place E. Bataillon, 34095 Montpellier cedex 05 (France), Fax: (+33) 4-6714-4290
Search for more papers by this authorRobert G. Bell Dr.
University College London, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
Search for more papers by this authorCaroline Mellot-Draznieks Dr.
University College London, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
Search for more papers by this authorGérard Férey Prof.
Institut Lavoisier, UMR CNRS 8637, Université de Versailles, Saint-Quentin-en-Yvelines, 78035 Versailles Cedex (France)
Search for more papers by this authorFabrice Salles Dr.
Institut Charles Gerhardt Montpellier, Université Montpellier 2, Place E. Bataillon, 34095 Montpellier cedex 05 (France), Fax: (+33) 4-6714-4290
Search for more papers by this authorAziz Ghoufi Dr.
Institut Charles Gerhardt Montpellier, Université Montpellier 2, Place E. Bataillon, 34095 Montpellier cedex 05 (France), Fax: (+33) 4-6714-4290
Search for more papers by this authorGuillaume Maurin Dr.
Institut Charles Gerhardt Montpellier, Université Montpellier 2, Place E. Bataillon, 34095 Montpellier cedex 05 (France), Fax: (+33) 4-6714-4290
Search for more papers by this authorRobert G. Bell Dr.
University College London, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
Search for more papers by this authorCaroline Mellot-Draznieks Dr.
University College London, Department of Chemistry, 20 Gordon Street, London WC1H 0AJ (United Kingdom)
Search for more papers by this authorGérard Férey Prof.
Institut Lavoisier, UMR CNRS 8637, Université de Versailles, Saint-Quentin-en-Yvelines, 78035 Versailles Cedex (France)
Search for more papers by this authorThis work was supported by French program ANR CO2 “NoMAC” (ANR-06-CO2-008) and FP6—European funding STREP “DeSanns” SES6-CT-2005-020133.
Graphical 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.
Supporting Information
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