| 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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Ghoufi, Aziz
in Cooperation with on an Cooperation-Score of 37%
Topics
Publications (15/15 displayed)
- 2024Surface free energy calculation of the solid–fluid interfaces from molecular simulationcitations
- 2022Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?
- 2022Water transport through a two-dimensional nanoporous material: is there a relationship between water flux and surface tension?
- 2021Static dielectric permittivity of ionic liquids ultraconfined in carbon nanotubescitations
- 2021Static dielectric permittivity of ionic liquids ultraconfined in carbon nanotubescitations
- 2021Static dielectric permittivity of ionic liquids ultraconfined in carbon nanotubescitations
- 2017Interactions of Organics within Hydrated Selective Layer of Reverse Osmosis Desalination Membrane: A Combined Experimental and Computational Studycitations
- 2016Is Fine-Grained Simulation Able to Propose New Polyelectrolyte Membranes?citations
- 2016Microscopic Model of the Metal-Organic Framework/Polymer Interface: A First Step toward Understanding the Compatibility in Mixed Matrix Membranescitations
- 2015Unravelling the Anomalous Dielectric Permittivity of Nanoconfined Electrolyte Solutionscitations
- 2015Tunable dielectric constant of water at the nanoscalecitations
- 2015Superpermittivity of nanoconfined water.citations
- 2014Concentration Dependence of the Dielectric Permittivity, Structure and Dynamics of Aqueous NaCl Solutions: Comparison between the Drude Oscillator and Electronic Continuum Models.citations
- 2013Nanoconfined Electrolyte Solutions in porous Hydrophilic Silica Membranes.citations
- 2012Calculation of local dielectric permittivity of confined liquids from spatial dipolar correlationscitations
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article
Interactions of Organics within Hydrated Selective Layer of Reverse Osmosis Desalination Membrane: A Combined Experimental and Computational Study
Abstract
<p>In this work we have examined a computational approach in predicting the interactions between uncharged organic solutes and polyamide membranes. We used three model organic molecules with identical molecular weights (100.1 g/mol), 4-aminopiperidine, 3,3-dimethyl-2-butanone (pinacolone) and methylisobutyl ketone for which we obtained experimental data on partitioning, diffusion and separation on a typical seawater reverse osmosis (RO) membrane. The interaction energy between the solutes and the membrane phase (fully aromatic polyamide) was computed from molecular dynamics (MD) simulations and the resulting sequence was found to correlate well with the experimental rejections and sorption data. Sorption of the different organic solutes within the membrane skin layer determined from attenuated total reflection Fourier transform infrared spectroscopy (ATR-FTIR) nicely agreed with interaction energies computed from molecular simulations. Qualitative information about solute diffusivity inside the membrane was also extracted from MD simulations while ATR-FTIR experiments indicated strongly hindered diffusion with diffusion coefficients in the membrane about 10<sup>-15</sup> m<sup>2</sup>/s. The computational approach presented here could be a first step toward predicting rejections trends of, for example, hormones and pharmaceuticals by RO dense membranes.</p>