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


  • This work was supported by French program ANR CO2 “NoMAC” (ANR-06-CO2-008) and FP6—European funding STREP “DeSanns” SES6-CT-2005-020133.


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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.