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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.