Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation
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...
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| Format: | Article |
| Language: | English |
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MDPI AG
2018-07-01
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| Series: | Nanomaterials |
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| Online Access: | http://www.mdpi.com/2079-4991/8/7/531 |
| _version_ | 1819117975211343872 |
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| author | Roald Boulé Claire Roland Laurent Le Pollés Nathalie Audebrand Aziz Ghoufi |
| author_facet | Roald Boulé Claire Roland Laurent Le Pollés Nathalie Audebrand Aziz Ghoufi |
| author_sort | Roald Boulé |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-12-22T05:41:31Z |
| format | Article |
| id | doaj.art-194c2b07f45a4f6fb5aa75685c28d48e |
| institution | Directory Open Access Journal |
| issn | 2079-4991 |
| language | English |
| last_indexed | 2024-12-22T05:41:31Z |
| publishDate | 2018-07-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Nanomaterials |
| spelling | doaj.art-194c2b07f45a4f6fb5aa75685c28d48e2022-12-21T18:37:11ZengMDPI AGNanomaterials2079-49912018-07-018753110.3390/nano8070531nano8070531Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation InvestigationRoald Boulé0Claire Roland1Laurent Le Pollés2Nathalie Audebrand3Aziz Ghoufi4IPR (Institut de Physique de Rennes)—UMR 6251, CNRS, University Rennes, F-35000 Rennes, FranceISCR (Institut de Sciences Chimiques de Rennes)—UMR 6226, CNRS, University Rennes, F-35000 Rennes, FranceISCR (Institut de Sciences Chimiques de Rennes)—UMR 6226, CNRS, University Rennes, F-35000 Rennes, FranceISCR (Institut de Sciences Chimiques de Rennes)—UMR 6226, CNRS, University Rennes, F-35000 Rennes, FranceIPR (Institut de Physique de Rennes)—UMR 6251, CNRS, University Rennes, F-35000 Rennes, FranceReversible 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.http://www.mdpi.com/2079-4991/8/7/531NH2-MIL-53(Al)MOFsmolecular simulationstructural transition |
| spellingShingle | Roald Boulé Claire Roland Laurent Le Pollés Nathalie Audebrand Aziz Ghoufi Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation Nanomaterials NH2-MIL-53(Al) MOFs molecular simulation structural transition |
| title | Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation |
| title_full | Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation |
| title_fullStr | Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation |
| title_full_unstemmed | Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation |
| title_short | Thermal and Guest-Assisted Structural Transition in the NH2-MIL-53(Al) Metal Organic Framework: A Molecular Dynamics Simulation Investigation |
| title_sort | thermal and guest assisted structural transition in the nh2 mil 53 al metal organic framework a molecular dynamics simulation investigation |
| topic | NH2-MIL-53(Al) MOFs molecular simulation structural transition |
| url | http://www.mdpi.com/2079-4991/8/7/531 |
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