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Article Dans Une Revue Chemical Science Année : 2022

Cutting-edge molecular modelling to unveil new microscopic insights into the guest-controlled flexibility of metal–organic frameworks

Résumé

Osmotic Molecular Dynamics simulation is developed to consider simultaneously the fluid adsorption and material flexibility to gain molecular insights into the flexibility of MOFs such as DUT-49(Cu) which shows a negative gas adsorption behaviour upon exposure to CH 4 .

Dates et versions

hal-03906449 , version 1 (19-12-2022)

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Citer

Hengli Zhao, Camille Pelgrin-Morvan, Guillaume Maurin, Aziz Ghoufi. Cutting-edge molecular modelling to unveil new microscopic insights into the guest-controlled flexibility of metal–organic frameworks. Chemical Science, 2022, 13 (48), pp.14336-14345. ⟨10.1039/d2sc04174j⟩. ⟨hal-03906449⟩
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