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| Naji, M. |
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| Motta, Antonella |
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| Aletan, Dirar |
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| Mohamed, Tarek |
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| Ertürk, Emre |
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| Taccardi, Nicola |
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| Kononenko, Denys |
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| Petrov, R. H. | Madrid |
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| Alshaaer, Mazen | Brussels |
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| Bih, L. |
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| Casati, R. |
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| Muller, Hermance |
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| Kočí, Jan | Prague |
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| Šuljagić, Marija |
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| Kalteremidou, Kalliopi-Artemi | Brussels |
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| Azam, Siraj |
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| Ospanova, Alyiya |
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| Blanpain, Bart |
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| Ali, M. A. |
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| Popa, V. |
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| Rančić, M. |
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| Ollier, Nadège |
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| Azevedo, Nuno Monteiro |
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| Landes, Michael |
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| Rignanese, Gian-Marco |
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Fairen-Jimenez, David
University of Cambridge
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (16/16 displayed)
- 2022An open-access database and analysis tool for perovskite solar cells based on the FAIR data principlescitations
- 2022Turning Molecular Springs into Nano-Shock Absorbers: The Effect of Macroscopic Morphology and Crystal Size on the Dynamic Hysteresis of Water Intrusion-Extrusion into-from Hydrophobic Nanoporescitations
- 2022Sol-gel processing of a covalent organic framework for the generation of hierarchically porous monolithic adsorbentscitations
- 2022How reproducible are surface areas calculated from the BET equation?citations
- 2022Turning Molecular Springs into Nano-Shock Absorbers: The Effect of Macroscopic Morphology and Crystal Size on the Dynamic Hysteresis of Water Intrusion-Extrusion into-from Hydrophobic Nanopores.
- 2022How Reproducible are Surface Areas Calculated from the BET Equation?citations
- 2021An open-access database and analysis tool for perovskite solar cells based on the FAIR data principlescitations
- 2021How Reproducible Are Surface Areas Calculated from the BET Equation?citations
- 2020Biocompatible, Crystalline, and Amorphous Bismuth-Based Metal-Organic Frameworks for Drug Delivery.
- 2020A general approach for hysteresis-free, operationally stable metal halide perovskite field-effect transistors.
- 2020A general approach for hysteresis-free, operationally stable metal halide perovskite field-effect transistors.
- 2019Tuning porosity in macroscopic monolithic metal-organic frameworks for exceptional natural gas storage.
- 2019Tuning porosity in macroscopic monolithic metal-organic frameworks for exceptional natural gas storagecitations
- 2017Metal–organic nanosheets formed via defect-mediated transformation of a hafnium metal–organic frameworkcitations
- 2016Drug delivery and controlled release from biocompatible metal-organic frameworks using mechanical amorphizationcitations
- 2013Elucidating the breathing of the metal-organic framework MIL-53(Sc) with ab initio molecular dynamics simulations and in situ X-ray Powder Diffraction Experimentscitations
Places of action
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article
Elucidating the breathing of the metal-organic framework MIL-53(Sc) with ab initio molecular dynamics simulations and in situ X-ray Powder Diffraction Experiments
Abstract
<p>Ab initio molecular dynamics (AIMD) simulations have been used to predict structural transitions of the breathing metal-organic framework (MOF) MIL-53(Sc) in response to changes in temperature over the range 100-623 K and adsorption of CO<sub>2</sub> at 0-0.9 bar at 196 K. The method has for the first time been shown to predict successfully both temperature-dependent structural changes and the structural response to variable sorbate uptake of a flexible MOF. AIMD employing dispersion-corrected density functional theory accurately simulated the experimentally observed closure of MIL-53(Sc) upon solvent removal and the transition of the empty MOF from the closed-pore phase to the very-narrow-pore phase (symmetry change from P2<sub>1</sub>/c to C2/c) with increasing temperature, indicating that it can directly take into account entropic as well as enthalpic effects. We also used AIMD simulations to mimic the CO<sub>2</sub> adsorption of MIL-53(Sc) in silico by allowing the MIL-53(Sc) framework to evolve freely in response to CO<sub>2</sub> loadings corresponding to the two steps in the experimental adsorption isotherm. The resulting structures enabled the structure determination of the two CO<sub>2</sub>-containing intermediate and large-pore phases observed by experimental synchrotron X-ray diffraction studies with increasing CO<sub>2</sub> pressure; this would not have been possible for the intermediate structure via conventional methods because of diffraction peak broadening. Furthermore, the strong and anisotropic peak broadening observed for the intermediate structure could be explained in terms of fluctuations of the framework predicted by the AIMD simulations. Fundamental insights from the molecular-level interactions further revealed the origin of the breathing of MIL-53(Sc) upon temperature variation and CO<sub>2</sub> adsorption. These simulations illustrate the power of the AIMD method for the prediction and understanding of the behavior of flexible microporous solids.</p>