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Issue 32, 2020
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Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field

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Abstract

Framework flexibility is one of the most important characteristics of metal–organic frameworks (MOFs), making them highly suitable for adsorption applications. There have been a limited number of computational efforts to study flexible MOFs in the literature, and they are mostly focused on MIL-53. We studied a flexible MOF known as LMOF-201, which was found to exhibit guest-induced flexible properties; however, the mechanism of the appearance of flexibility is still unclear. First, we validated our simulation results by reproducing the experimental isotherm and powder X-ray diffraction measurements of experimental structures using grand canonical Monte Carlo (GCMC) and reactive force field (ReaxFF) molecular dynamics (MD) simulations. Then, we demonstrated the importance of the presence of a carbonyl oxygen atom in LMOF-201 to induce flexibility. The mechanism determined in this study will enable LMOF-201 to be considered for adsorption applications in the future.

Graphical abstract: Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field

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Supplementary files

Article information


Submitted
03 Nov 2019
Accepted
21 Jul 2020
First published
22 Jul 2020

J. Mater. Chem. A, 2020,8, 16385-16391
Article type
Paper

Molecular simulation study on the flexibility in the interpenetrated metal–organic framework LMOF-201 using reactive force field

A. Agrawal, M. Agrawal, D. Suh, Y. Ma, R. Matsuda, A. Endo, W. Hsu and H. Daiguji, J. Mater. Chem. A, 2020, 8, 16385
DOI: 10.1039/C9TA12065C

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