Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL‐53(Cr) upon Thermal Activation and CO 2  Adsorption | Zendy

Salles Fabrice | Zendy; Ghoufi Aziz | Zendy; Maurin Guillaume | Zendy; Bell Robert G. | Zendy; MellotDraznieks Caroline | Zendy; Férey Gérard | Zendy

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Molecular Dynamics Simulations of Breathing MOFs: Structural Transformations of MIL‐53(Cr) upon Thermal Activation and CO 2 Adsorption

Author(s) -

Salles Fabrice,

Ghoufi Aziz,

Maurin Guillaume,

Bell Robert G.,

MellotDraznieks Caroline,

Férey Gérard

Publication year - 2008

Publication title -

angewandte chemie international edition

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 5.831

H-Index - 550

eISSN - 1521-3773

pISSN - 1433-7851

DOI - 10.1002/anie.200803067

Subject(s) - molecular dynamics , chemical physics , force field (fiction) , adsorption , materials science , molecule , field (mathematics) , thermal , breathing , mechanism (biology) , dynamics (music) , nanotechnology , chemistry , computational chemistry , computer science , physics , thermodynamics , mathematics , medicine , organic chemistry , anatomy , quantum mechanics , artificial intelligence , acoustics , pure mathematics

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 CO 2 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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