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6 results on '"Linh Ngoc Ho"'

1. Molecular Level Characterization of the Structure and Interactions in Peptide-Functionalized Metal-Organic Frameworks

Author

Alexandre Legrand, Lyndon Emsley, David Farrusseng, Pierrick Berruyer, Jérôme Canivet, Caroline Mellot-Draznieks, Xavier Rozanska, Tanya K. Todorova, Linh Ngoc Ho, Christel Gervais, Anne Lesage, Laboratoire de Chimie des Processus Biologiques (LCPB), Université Pierre et Marie Curie - Paris 6 (UPMC)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), SARL Mat Design, Spectroscopie, Modélisation, Interfaces pour L'Environnement et la Santé (SMiLES), Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Université Pierre et Marie Curie - Paris 6 (UPMC)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), IRCELYON-Ingéniérie, du matériau au réacteur (ING), Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Solid-State NMR Methods for Materials - Méthodes de RMN à l'état solide pour les matériaux, Institut des Sciences Analytiques (ISA), Institut des sciences et ingénierie chimiques (ISIC), Ecole Polytechnique Fédérale de Lausanne (EPFL), We acknowledge financial support from the French National Research Agency (ANR project: HOPFAME ANR-13-BS07-0002-01), the Fondation de l'Orangerie and the ERC Advanced Grant No. 320860. The calculations were performed by using the HPC resources from GENCI (CINES/TGCC/IDRIS) through Grants 2016-097343 and -097535., ANR-13-BS07-0002,HOPFAME,Matériaux poreux hybrides comme métalloenzymes artificielles(2013), European Project: 320860,EC:FP7:ERC,ERC-2012-ADG_20120216,HI-SENS(2013), Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Centre National de la Recherche Scientifique (CNRS)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)

Subjects
Magnetic Resonance Spectroscopy, Proline, Glycine, Molecular Conformation, Peptide, 02 engineering and technology, Molecular Dynamics Simulation, 010402 general chemistry, 01 natural sciences, Catalysis, Molecular dynamics, NMR spectroscopy, Computational chemistry, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, [CHIM]Chemical Sciences, metal-organic frameworks, chemistry.chemical_classification, Hydrogen bond, Chemical shift, Organic Chemistry, fungi, Hydrogen Bonding, General Chemistry, Nuclear magnetic resonance spectroscopy, Dipeptides, 021001 nanoscience & nanotechnology, molecular dynamics, 0104 chemical sciences, Characterization (materials science), chemistry, density functional calculations, peptides, Metal-organic framework, Density functional theory, 0210 nano-technology
Abstract

We thank Prof. Paul Tordo and Dr. Olivier Ouari for providing TEKPoL2.; International audience; We use density functional theory, newly parameterized molecular dynamics simulations, and last generation (15) N dynamic nuclear polarization surface enhanced solid-state NMR spectroscopy (DNP SENS) to understand graft-host interactions and effects imposed by the metal-organic framework (MOF) host on peptide conformations in a peptide-functionalized MOF. Focusing on two grafts typified by MIL-68-proline (-Pro) and MIL-68-glycine-proline (-Gly-Pro), we identified the most likely peptide conformations adopted in the functionalized hybrid frameworks. We found that hydrogen bond interactions between the graft and the surface hydroxyl groups of the MOF are essential in determining the peptides conformation(s). DNP SENS methodology shows unprecedented signal enhancements when applied to these peptide-functionalized MOFs. The calculated chemical shifts of selected MIL-68-NH-Pro and MIL-68-NH-Gly-Pro conformations are in a good agreement with the experimentally obtained (15) N NMR signals. The study shows that the conformations of peptides when grafted in a MOF host are unlikely to be freely distributed, and conformational selection is directed by strong host-guest interactions.

Published
2016

2. Enhanced CO2 Solubility in Hybrid MCM-41: Molecular Simulations and Experiments

Author

Fabien Porcheron, Linh Ngoc Ho, Roland J.-M. Pellenq, and Javier Perez Pellitero

Subjects
Chromatography, Surface Properties, Chemistry, Solid surface, Monte Carlo method, Surfaces and Interfaces, Carbon Dioxide, Silicon Dioxide, Condensed Matter Physics, Solvent, Adsorption, Solubility, Chemical engineering, MCM-41, Electrochemistry, Molecule, General Materials Science, Monte Carlo Method, Spectroscopy, Grand canonical monte carlo
Abstract

Grand canonical Monte Carlo simulations are performed in a hybrid adsorbent model in order to interpret the CO(2) solubility behavior. The hybrid adsorbent is prepared by confining a physical solvent (OMCTS) into the pores of a mimetic MCM-41 solid support. As a result, simulated adsorption isotherms of CO(2) nicely match the experimental data for three distinctive systems: bulk solvent, raw MCM-41, and hybrid MCM-41. The microscopic mechanisms underlying the apparition of enhanced solubility are then clearly identified. In fact, the presence of solvent molecules favors the layering of CO(2) molecules within the pores; therefore, the CO(2) solubility in the hybrid adsorbent markedly increases in comparison to that found in the raw adsorbent as well as in the bulk solvent. In addition, a good understanding of confined solvents' properties and solid surface structures is essential to fully evaluate the efficiency of hybrid adsorbents in capturing CO(2). The sorbent-solid interactions along with the solvent molecular size's impact on CO(2) solubility are therefore investigated in this study. We found that an ideal hybrid system should possess a weak solvent-solid interaction but a strong solvent-CO(2) interaction. Besides, an optimal solvent size is obtained for the enhanced CO(2) solubility in the hybrid system. According to the simulation results, the solvent layer builds pseudomicropores inside the mesoporous MCM-41, enabling more CO(2) molecules to be absorbed under the greater influence of spatial confinement and surface interaction. In addition, the molecular sieving effect is clearly observed in the case of larger solvent molecular sizes.

Published
2011

3. Solubility of Gases in Water Confined in Nanoporous Materials: ZSM-5, MCM-41, and MIL-100

Author

David Farrusseng, Benoit Coasne, Yves Schuurman, Linh Ngoc Ho, IRCELYON-Ingéniérie, du matériau au réacteur (ING), Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), and Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)

Subjects
Materials science, Nanoporous, [CHIM.CATA]Chemical Sciences/Catalysis, Mesoporous silica, [SDE.ES]Environmental Sciences/Environmental and Society, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials, Solvent, General Energy, Adsorption, Chemical engineering, MCM-41, Organic chemistry, Physical and Theoretical Chemistry, Solubility, ZSM-5, Zeolite
Abstract

Oversolubility, which corresponds to large apparent gas solubilities in liquids confined in nanoporous solids, has been proposed as a means to develop novel adsorption, phase separation, or catalytic processes. We report a molecular simulation study to help design such hybrid adsorbents consisting of a solvent confined in host nanoporous materials. Water is selected as the confined solvent because of its ubiquity in industrial applications, while N2, CH4, and CO2 are selected as they allow probing the effect of specific molecular interaction and polarity. For each system, we consider a zeolite, an ordered mesoporous silica, and a metal–organic framework as the confining host as they present different morphologies, porosities, and surface chemistries. We show that oversolubility is always observed because the apparent solubility in these materials surpasses the bulk solubility. In all cases, oversolubility is an enhanced bulklike solubility in which solubility is favored in the regions of low water density...

Published
2015

4. Gas Uptake in Solvents Confined in Mesopores: Adsorption versus Enhanced Solubility

Author

Linh Ngoc Ho, Stephanie Clauzier, David Farrusseng, Benoit Coasne, Yves Schuurman, Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), INGENIERIE (INGENIERIE), and Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL)

Subjects
Chemistry, 02 engineering and technology, [CHIM.CATA]Chemical Sciences/Catalysis, [CHIM.MATE]Chemical Sciences/Material chemistry, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, [SDE.ES]Environmental Sciences/Environmental and Society, 0104 chemical sciences, Solvent, Adsorption, MCM-41, Chemical engineering, Molecule, Organic chemistry, General Materials Science, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry, Solubility, 0210 nano-technology, Porosity, Mesoporous material, Dissolution
Abstract

INGENIERIE+LHO:SCL:YSC:DFA; Three molecular mechanisms for gas uptake in a solvent confined in mesopores are identified. On the one hand, CO2 uptake is an adsorption-driven phenomenon that arises from the strong interaction between the gas molecules and the pore surface. On the other hand, H-2 uptake is a confinement-induced enhanced solubility in which solubility is favored in the regions of low solvent density formed by the layering of the solvent. In partially filled pores, adsorption at the gas/liquid solvent interface is a third mechanism that leads to large gas uptakes. This study, which sheds light on previously reported yet unclear oversolubility in pores, provides a guide to design hybrid porous catalysts consisting of a solvent confined in a porous solid.

Published
2013

5. Enhanced H-2 Uptake in Solvents Confined in Mesoporous Metal-Organic Framework

Author

Stephanie Clauzier, Benoit Coasne, David Farrusseng, Linh Ngoc Ho, Marc Pera-Titus, INGENIERIE (INGENIERIE), Institut de recherches sur la catalyse et l'environnement de Lyon (IRCELYON), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC), Eco-Efficient Products &Processes Laboratory (E2PL2), RHODIA-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Institut de Chimie du CNRS (INC), and grant from the Région Rhône-Alpes (Cluster 7/ARC) for a doctoral fellowship.

Subjects
Pore size, Hydrogen, Surface Properties, chemistry.chemical_element, Nanotechnology, 02 engineering and technology, 010402 general chemistry, 01 natural sciences, Biochemistry, Catalysis, Accessible surface area, Colloid and Surface Chemistry, Organometallic Compounds, Hexanes, Solubility, Particle Size, General Chemistry, [CHIM.MATE]Chemical Sciences/Material chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, Mesoporous silica, 021001 nanoscience & nanotechnology, Silicon Dioxide, [SDE.ES]Environmental Sciences/Environmental and Society, 0104 chemical sciences, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, chemistry, Chemical engineering, Solvents, Metal-organic framework, 0210 nano-technology, Mesoporous material, Porosity, Bar (unit)
Abstract

INGENIERIE+SCL:LHO:MPE:DFA; Hydrogen uptake at 298 K and 30 bar in hybrid sorbents consisting of n-hexane confined in MIL-101 is found to be 22 times larger than in sole n-hexane. The enhanced solubility in MIL-101, found to be 3 times larger than in mesoporous silica of similar pore size, highlights the key roles played by surface chemistry and accessible surface area.

Published
2012

6. Enhanced H2 Uptake in Solvents Confined in Mesoporous Metal—Organic Framework.

Author

Clauzier, Stephanie, Linh Ngoc Ho, Pera-Titus, Marc, Coasne, Benoit, and Farrusseng, David

Subjects
*MESOPOROUS materials, *METAL-organic frameworks, *SOLVENTS, *HYDROGEN, *SORBENTS, *HEXANE, *SOLUBILITY, *SURFACE chemistry
Abstract

Hydrogen uptake at 298 K and 30 bar in hybrid sorbents consisting of n-hexane confined in MIL-101 is found to be 22 times larger than in sole n-hexane. The enhanced solubility in MIL-101, found to be 3 times larger than in mesoporous silica of similar pore size, highlights the key roles played by surface chemistry and accessible surface area. [ABSTRACT FROM AUTHOR]

Published
2012
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