| 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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Duren, Tina
University of Bath
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (11/11 displayed)
- 2019Triphasic Nature of Polymers of Intrinsic Microporosity Induces Storage and Catalysis Effects in Hydrogen and Oxygen Reactivity at Electrode Surfacescitations
- 2018Tuning the Mechanical Response of Metal−Organic Frameworks by Defect Engineeringcitations
- 2015Metal-organic frameworks from divalent metals and 1,4-benzenedicarboxylate with bidentate pyridine-N-oxide co-ligandscitations
- 2014Polymorphism of metal-organic frameworkscitations
- 2014Stabilization of scandium terephthalate MOFs against reversible amorphization and structural phase transition by guest uptake at extreme pressurecitations
- 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
- 2006Synthesis of MIL-102, a chromium carboxylate metal-organic framework, with gas sorption analysiscitations
- 2005Adsorption fundamentals in metal-organic frameworks from molecular modeling
- 2004Molecular modelling of adsorption in novel nanoporous metal-organic materialscitations
- 2004Assessment of isoreticular metal-organic frameworks for adsorption separationscitations
- 2001Molecular modeling of adsorption in carbon nanotubes
Places of action
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article
Molecular modelling of adsorption in novel nanoporous metal-organic materials
Abstract
Grand canonical Monte Carlo and molecular dynamics simulations have been performed for methane, n-alkanes, cyclohexane and benzene in two novel nanoporous metal–organic materials. The first material, bipyridine molecular squares, consists of discrete square molecules with corners formed by rhenium complexes and edges formed by bipyridine links, giving a small cavity within each square. The material is considered in both its crystalline form and an amorphous packing of squares. The second material is IRMOF-1, a periodic, crystalline structure also with metal corners and organic bridging units. Adsorption isotherms and self-diffusion coefficients are reported and provide insight into molecular interactions in these materials.