| People | Locations | Statistics |
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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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Vicent-Luna, José Manuel
Eindhoven University of Technology
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (12/12 displayed)
- 2024Adsorption Characteristics of Refrigerants for Thermochemical Energy Storage in Metal–Organic Frameworkscitations
- 2024Adapted thermodynamical model for the prediction of adsorption in nanoporous materialscitations
- 2022Transferable Classical Force Field for Pure and Mixed Metal Halide Perovskites Parameterized from First-Principlescitations
- 2021Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Bindingcitations
- 2021Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3citations
- 2021Atomistic Insights Into the Degradation of Inorganic Halide Perovskite CsPbI3:A Reactive Force Field Molecular Dynamics Studycitations
- 2021Efficient Computation of Structural and Electronic Properties of Halide Perovskites Using Density Functional Tight Binding:GFN1-xTB Methodcitations
- 2020Further Extending the Dilution Range of the “Solvent-in-DES” Regime upon the Replacement of Water by an Organic Solvent with Hydrogen Bond Capabilitiescitations
- 2020Efficient modelling of ion structure and dynamics in inorganic metal halide perovskitescitations
- 2018Role of Ionic Liquid [EMIM]+[SCN]- in the Adsorption and Diffusion of Gases in Metal-Organic Frameworkscitations
- 2016Liquid self-diffusion of H2O and DMF molecules in Co-MOF-74citations
- 2016Storage and Separation of Carbon Dioxide and Methane in Hydrated Covalent Organic Frameworkscitations
Places of action
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article
Role of Ionic Liquid [EMIM]+[SCN]- in the Adsorption and Diffusion of Gases in Metal-Organic Frameworks
Abstract
<p>We study the adsorption performance of metal-organic frameworks (MOFs) impregnated of ionic liquids (ILs). To this aim we calculated adsorption and diffusion of light gases (CO<sub>2</sub>, CH<sub>4</sub>, N<sub>2</sub>) and their mixtures in hybrid composites using molecular simulations. The hybrid composites consist of 1-ethyl-3-methylimidazolium thiocyanate impregnated in IRMOF-1, HMOF-1, MIL-47, and MOF-1. We found that the increase of the amount of IL enhances the adsorption selectivity in favor of carbon dioxide for the mixtures CO<sub>2</sub>/CH<sub>4</sub> and CO<sub>2</sub>/N<sub>2</sub> and in favor of methane in the mixture CH<sub>4</sub>/N<sub>2</sub>. We also provide detailed analysis of the microscopic organization of ILs and adsorbates via radial distribution functions and average occupation profiles and study the impact of the ILs in the diffusion of the adsorbates inside the pores of the MOFs. Based on our findings, we discuss the advantages of using IL/MOF composites for gas adsorption to increase the adsorption of gases and to control the pore sizes of the structures to foster selective adsorption.</p>