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Article

Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation

1
IPR (Institut de Physique de Rennes)—UMR 6251, CNRS, University Rennes, F-35000 Rennes, France
2
ISCR (Institut de Sciences Chimiques de Rennes)—UMR 6226, CNRS, University Rennes, F-35000 Rennes, France
*
Author to whom correspondence should be addressed.
Nanomaterials 2018, 8(7), 531; https://doi.org/10.3390/nano8070531
Received: 21 June 2018 / Revised: 8 July 2018 / Accepted: 12 July 2018 / Published: 14 July 2018
(This article belongs to the Special Issue Thermo-Mechanical Properties of Metal Organic Frameworks)
Reversible structural transition between the Large (LP) and Narrow Pore (NP) forms (breathing phenomena) of the MIL-53(X, X = Al, Cr, Fe, Ga) Metal Organic Framework (MOF) is probably one of the most amazing physical properties of this class of soft-porous materials. Whereas great attention has been paid to the elucidation of the physical mechanism ruling this reversible transition, the effect of the functionalization on the flexibility has been less explored. Among functionalized MIL-53(Al) materials, the case of NH2-MIL-53(Al) is undoubtedly a very intriguing structural transition rarely observed, and the steadier phase corresponds to the narrow pore form. In this work, the flexibility of the NH2-MIL-53(Al) metal organic framework was investigated by means of molecular dynamics simulations. Guest (methanol) and thermal breathing of the NH2-MIL-53(Al) was thus explored. We show that it is possible to trigger a reversible transition between NP and LP forms upon adsorption, and we highlight the existence of stable intermediate forms and a very large pore phase. Furthermore, the NP form is found thermodynamically stable from 240 to 400 K, which is the result of strong intramolecular hydrogen bonds. View Full-Text
Keywords: NH2-MIL-53(Al); MOFs; molecular simulation; structural transition NH2-MIL-53(Al); MOFs; molecular simulation; structural transition
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MDPI and ACS Style

Boulé, R.; Roland, C.; Le Pollés, L.; Audebrand, N.; Ghoufi, A. Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation. Nanomaterials 2018, 8, 531. https://doi.org/10.3390/nano8070531

AMA Style

Boulé R, Roland C, Le Pollés L, Audebrand N, Ghoufi A. Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation. Nanomaterials. 2018; 8(7):531. https://doi.org/10.3390/nano8070531

Chicago/Turabian Style

Boulé, Roald, Claire Roland, Laurent Le Pollés, Nathalie Audebrand, and Aziz Ghoufi. 2018. "Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation" Nanomaterials 8, no. 7: 531. https://doi.org/10.3390/nano8070531

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