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86,753 results on '"Université Toulouse III - Paul Sabatier (UT3)"'

1. Image‐based isogeometric twins of lattices with virtual image correlation for varying cross‐section beams

Author: Jean‐Charles Passieux, Robin Bouclier, Oliver Weeger, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Institut de Mathématiques de Toulouse UMR5219 (IMT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), and Technische Universität Darmstadt - Technical University of Darmstadt (TU Darmstadt)
Subjects: Numerical Analysis, isogeometric analysis, lattices, Applied Mathematics, digital twin, General Engineering, cellular materials, image-based models, [SPI.MECA.SOLID]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Solid mechanics [physics.class-ph]
Abstract: International audience; Cellular materials, in particular metal or polymer foams and beam lattices, are characterized by a complex architecture where the material is concentrated in slender struts. This study is concerned with the construction of numerically efficient samplespecific digital twin for the analysis and characterization of the mechanical behavior of such meta-materials. A method to build an explicit, light, and analysis-suitable isogeometric beam model directly from digital images is proposed. More precisely, as a main contribution, the Virtual Image Correlation method is extended to the case of multiple interconnected beams with varying cross-sections. Special care is also given to the initialization for better efficiency and robustness. Synthetic and real examples of increasing complexity, i.e. curved beams, lattices, and foams, are presented to account for the performance of the developed workflow from digital images to an isogeometric twin for mechanical modelling and simulation.
Published: 2024
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2. Barform deposits of the Carolyn Shoemaker formation, Gale crater, Mars

Author: Benjamin T. Cardenas, John P. Grotzinger, Michael P. Lamb, Kevin W. Lewis, Christopher M. Fedo, Alexander B. Bryk, William E. Dietrich, Nathan Stein, Madison Turner, Gwénaël Caravaca, Division of Geological and Planetary Sciences [Pasadena], California Institute of Technology (CALTECH), Department of Earth and Planetary Sciences, Johns Hopkins University, Department of Earth and Planetary Sciences [Knoxville], The University of Tennessee [Knoxville], Department of Earth and Planetary Sciences [UC Berkeley, USA], University of California [Berkeley] (UC Berkeley), University of California (UC)-University of California (UC), Institut de recherche en astrophysique et planétologie (IRAP), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire Midi-Pyrénées (OMP), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Institut de Recherche pour le Développement (IRD)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Centre National de la Recherche Scientifique (CNRS), and CNES 180027
Subjects: [SDU.STU.PL]Sciences of the Universe [physics]/Earth Sciences/Planetology, [SDU]Sciences of the Universe [physics], [SDU.STU.ST]Sciences of the Universe [physics]/Earth Sciences/Stratigraphy, [SDU.STU]Sciences of the Universe [physics]/Earth Sciences, Geology
Abstract: The early environmental history of Mars is encoded in the planet's record of sedimentary rocks. Since 2012, the Curiosity rover has been ascending Mount Sharp, Gale crater's central mound, making detailed observations of sedimentary strata exposed there. The primary depositional setting represented by the rocks examined thus far has been a perennial lake, represented by the mudstones and sandstone lenses of the Murray formation. Here, we report on the sedimentology of outcrops examined in the Carolyn Shoemaker formation, which sits stratigraphically above the Murray formation. We interpret strata exposed in the Glasgow and Mercou members of the Carolyn Shoemaker formation to represent river bars in ancient alluvial and shoreline settings based on sedimentary structures, stratal geometries measured from photogrammetric data, and erosional morphology. The transition from a lacustrine to a fluvial depositional setting records the aggradation and progradation of coastal rivers into what was previously the extent of the Gale lake system. This may have occurred due to the shrinking of the lake over time due to climate-driven changes in the basin water balance, or local three-dimensionality in shoreline evolution, such as the formation of a new sedimentary lobe following a channel switch.
Published: 2023

3. Deactivation of Pd/C catalysts by irreversible loss of hydrogen spillover ability of the carbon support

Author: Laurent Vanoye, Boris Guicheret, Camila Rivera-Cárcamo, Jérémy Audevard, Javier Navarro-Ruiz, Iker del Rosal, Iann C. Gerber, Cristian H. Campos, Bruno Fernandes Machado, Jérôme Volkman, Régis Philippe, Philippe Serp, Alain Favre-Réguillon, Catalyse, Polymérisation, Procédés et Matériaux (CP2M), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École Supérieure de Chimie Physique Électronique de Lyon (CPE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de physique et chimie des nano-objets (LPCNO), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Universidad de Concepción - University of Concepcion [Chile], Laboratory of Separation and Reaction Engineering - Laboratory of Catalysis and Materials (LSRE-LCM), Faculdade de Engenharia (LSRE-LCM), Universidade do Porto = University of Porto, Conservatoire National des Arts et Métiers [CNAM] (CNAM), HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM), and ANR-19-CE07-0030,COMET,Catalyse Coopérative Entre Atomes Et Nanoparticules Métalliques(2019)
Subjects: [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis, Physical and Theoretical Chemistry, Catalysis
Abstract: International audience; General interest in solvent-free catalytic processes is driven by the development of environmentally and economically acceptable procedures. Such processes require the use of highly active and stable catalysts. This study reports on the synthesis, characterization, and kinetic evaluation of two highly active Pd catalysts supported on different carbons support, i.e., multi-walled carbon nanotubes (CNT) and few-layer graphene (FLG). These catalysts, with similar Pd loading (∼2 wt%) and containing both Pd single atoms (PdSA) and nanoparticles (PdNP), were systematically tested for solvent-free total hydrogenation of squalene (SQE) to obtain high-purity squalane (SQA). Thanks to the unique cooperative catalysis between PdSA and PdNP involving H-spillover, the activities of both catalysts were high compared to catalysts described in the literature. Solvent-free total hydrogenation of SQE could be performed under mild conditions (120 °C, 20 bar H2, 4 h) using ultralow Pd loading (60 ppm). However, since this reduction reaction is highly exothermic (ΔHR= − 765 kJ.mol−1), heat management during the reactor operation with these highly active catalysts is crucial to avoid deactivation and thermal runaway. Under these conditions, Pd/FLG was highly active but deactivated, unlike Pd/CNT, which still has high activity, but does not deactivate. Characterizations (ICP, XPS, Raman, TPD-MS, HAADF-STEM) of the Pd/FLG catalyst before and after reaction, supported by calculations based on density functional theory, allowed us to propose a new mechanism of catalyst deactivation involving the chemical reduction of specific surface oxygen groups of the carbon support induced by H-spillover.
Published: 2023

4. Photo-electrocatalytic performance of poly(3,4-ethylenedioxythiophene)/TiO2 nano-tree films deposited by oCVD/CVD for H2 production

Author: Amr A. Nada, Maged F. Bekheet, Diane Samelor, Hugues Vergnes, Christina Villeneuve-Faure, Jim Cartier, Christophe Charmette, Sophie Tingry, Brigitte Caussat, Constantin Vahlas, stéphanie Roualdes, Institut Carnot Chimie Balard Cirimat, Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM), Institut Européen des membranes (IEM), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Laboratoire de Génie Chimique (LGC), Université de Toulouse (UT), Institut Pierre-Simon-Laplace (IPSL (FR_636)), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-Centre National d'Études Spatiales [Toulouse] (CNES)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Technische Universität Berlin, Faculty III Process Sciences, Institute of Material Science and Technology, Chair of Advanced Ceramic Materials, (Berlin, Germany), Diélectriques Solides et Fiabilité (LAPLACE-DSF), LAboratoire PLasma et Conversion d'Energie (LAPLACE), and Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3)
Subjects: TiO2, [CHIM]Chemical Sciences, Water splitting, CVD, [2 1 1] anatase facet, PEDOT, Photo-anode
Abstract: The hydrogen production from photo-electrocatalytic water splitting attracts extensive attention as a direct way to convert solar energy into chemical fuels. In this work, innovative photo-anodes composed of TiO2 which has a preferable growth orientation [2 1 1] conjugated with PEDOT as bi-layers are prepared by a dry process strategy, combining oxidative and metalorganic chemical vapor deposition (CVD). Pure anatase, dendritic TiO2 films of variable thickness are obtained at 500 °C by varying the deposition time. Increase of films thickness from 474 to 2133 nm results in morphologies that evolve from dense and angular structures to isolated and nanostructured tree-like columns with a concomitant decrease of the charge transfer resistance due to the enhancement of active facets of anatase structure. The PEDOT/TiO2 bi-layer with an overall thickness of 1350 nm and a 50 nm thick upper-PEDOT layer exhibits the highest photocurrent response (0.26 mA cm−2 at 1.8 V/RHE), a fast photocurrent response under illumination, and the best hydrogen yield up to 4.1 µmol cm-2h−1 with electronic conductivity being three order of magnitude higher than pristine TiO2
Published: 2023

5. Minimizing bacterial adhesion on membrane: Multiscale characterization of surface modifications

Author: Abigail Burato Rosales, Nadège Durban-Benizio, Xuan Loc Nguyen, Vincent Bouvier, Clémentine Lamo, Irem Demir-Yilmaz, Christel Causserand, Cécile Formosa-Dague, Clémence Coetsier, Laboratoire de Génie Chimique (LGC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), Toulouse Biotechnology Institute (TBI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), ANR-17-CE04-0001,BIOCOM,Modification de Membranes pour le COntrôle du BIO-colmatage(2017), and ANR-18-CE43-0101,FLOTALG,Biophysique de la flottation des microalgues
Subjects: Anti-biofouling, Interfacial characterization, Atomic force microscopy, Surface modification, [CHIM.GENI]Chemical Sciences/Chemical engineering, [CHIM.POLY]Chemical Sciences/Polymers, Microfiltration
Abstract: International audience; The control of biofouling is required to improve membranes performances for water filtration. In this context, developing bioinspired approaches to modify membranes and give them antifouling properties is an interesting alternative. In this study, we elaborated new anti-biofouling membranes by coating them with vanillin, a natural bioactive molecule acting as a Quorum Sensing Inhibitor (QSI). First, the adsorption of vanillin by filtration was optimized to obtain homogeneous surface modifications. The modified membranes were then characterized in terms of physical-chemical properties: the results showed that they were more hydrophobic and exhibited a 14% decrease in pure water flux. Then, their anti-fouling properties were evaluated using complementary multiscale characterization methodologies; AFM single-cell experiments showed that vanillin adsorption had an effect on both the probability of bacterial cells to adhere to the surface, and on the force of adhesion. Direct EFM and SEM observation and adhesion assays further confirmed the effect of vanillin-modified membranes at the population-scale which showed a decrease in the bacterial coverage rate up to 50%. Altogether, it confirms the multifunctionality of vanillin-coated membranes against biofouling: reduction of bacterial initial adhesion by changing the membranes surface properties and reduction of biofilm formation by quorum sensing inhibition
Published: 2023

6. The Chemistry of P=N−P=X (X=S, O, NR) Linkages for the Synthesis of Dendritic Structures

Author: Valérie Maraval, Régis Laurent, Anne‐Marie Caminade, Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), and CNRS
Subjects: [CHIM.COOR]Chemical Sciences/Coordination chemistry, General Chemistry
Abstract: International audience; The Staudinger reaction between a phosphine and an azide, applied to phosphorus azides, has been used for the synthesis of a large variety of dendritic structures, incorporating P=N−P=X moieties (X = mainly S, but also O and N−R). Conjugation of the P=N bond with the P=X bond greatly stabilizes the P=N bond. Highly branched structures such as dendrons, dendrimers, Janus dendrimers, layered dendrimers, surface-block dendrimers, and diverse other dendritic structures incorporating such linkage have been elaborated. Accelerated methods of synthesis of dendrimers are also based on the Staudinger reaction. A versatile reactivity was observed exclusively on the sulfur atom of P=N−P=S linkages, such as alkylation or complexation. Alkylation on S induces a weakening of the strength of the P=S bond, which can be easily cleaved to generate phosphines able to react in Staudinger reactions inside the structure of dendrimers, thus affording highly sophisticated dendritic structures.
Published: 2023

7. Computed Tomography Image Restoration Using a Quantum-Based Deep Unrolled Denoiser and a Plug-and-Play Framework

Author: Dutta, Sayantan, Nwigbo, Kenule Tuador, MICHETTI, Jerome, Georgeot, Bertrand, Pham, Duong-Hung, Kouamé, Denis, Basarab, Adrian, Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT), CoMputational imagINg anD viSion (IRIT-MINDS), Institut de recherche en informatique de Toulouse (IRIT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Laboratoire de Physique Théorique (LPT), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Imagerie Ultrasonore, Centre de Recherche en Acquisition et Traitement de l'Image pour la Santé (CREATIS), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Jean Monnet - Saint-Étienne (UJM)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Jean Monnet - Saint-Étienne (UJM)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), and Aalto University, Finland
Subjects: Plug-and-Play, Unrolling, Quantum image processing, Super-Resolution, [INFO.INFO-LG]Computer Science [cs]/Machine Learning [cs.LG], [INFO.INFO-TS]Computer Science [cs]/Signal and Image Processing, Quantum denoising, [INFO.INFO-IM]Computer Science [cs]/Medical Imaging, Deep learning, DIVA, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI]
Abstract: International audience; In this work, we address the problem of cone beam computed tomography (CBCT) image resolution enhancement by exploiting a newly introduced deep unrolled quantum denoiser, based on quantum interaction theory adapted to computational imaging. Following recent advances in image restoration using the Plug-and-Play (PnP) framework, we impose this external deep learning denoiser as a regularizer within the super-resolution (SR) problem. The quantum-based deep unrolled denoiser combined with a computationally efficient way to deal with the degradation operators, and the PnP scheme, result in an original way of approaching the image resolution enhancement problem. Experiments conducted on dental CBCT images are presented to illustrate the efficiency of the proposed model for image resolution enhancement tasks. The numerical results suggest that the proposed method allows better restoration performances compared to existing state-of-the-art approaches.
Published: 2023

8. 'Cocktail'-type catalysis on bimetallic systems for cinnamaldehyde selective hydrogenation: Role of isolated single atoms, nanoparticles and single atom alloys

Author: Audevard, Jérémy, Navarro-Ruiz, Javier, Bernardin, Vincent, Philippe, Régis, Corrias, Anna, Tison, Yann, Favre-Réguillon, Alain, Del rosal, Iker, Gerber, I.C., Serp, P., Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de physique et chimie des nano-objets (LPCNO), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Catalyse, Polymérisation, Procédés et Matériaux (CP2M), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-École Supérieure de Chimie Physique Électronique de Lyon (CPE)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of Kent [Canterbury], Institut des sciences analytiques et de physico-chimie pour l'environnement et les materiaux (IPREM), Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Conservatoire National des Arts et Métiers [CNAM] (CNAM), HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM), and ANR-19-CE07-0030,COMET,Catalyse Coopérative Entre Atomes Et Nanoparticules Métalliques(2019)
Subjects: Hydrogen spillover, Nickel, [CHIM.CATA]Chemical Sciences/Catalysis, Ruthenium, Palladium, Selective hydrogenation, Single atoms
Abstract: International audience; Reaching high selectivity at high conversion and high rate in the industrially important selective hydrogenation of α,β-unsaturated aldehydes is a challenging task. Among current approaches reported in the literature, high selectivity towards the unsaturated alcohol or saturated aldehyde is generally achieved at the expense of activity. The use of bimetallic systems can lead either to selectivity or to activity enhancement, but generally not to both. Herein, we show that, for cinnamaldehyde hydrogenation, combining Ni nanoparticles (NiNP) and Ru single atoms (RuSA) on CNTs allows improvement of the hydrocinnamaldehyde selectivity, while obtaining a remarkable activity. The STY of RuSA-NiNP/CNT is approximately 60 times higher than that of the RuSA/CNT and 10 times higher than that of the NiNP/CNT. Importantly, the resulting catalyst shows 94% selectivity at 99% conversion and a good stability in flow. Insights into the cooperative “cocktail”-type catalysis between NiNP and RuSA were revealed from density functional theory calculations.
Published: 2023

9. Wet spinning and 3D printing of supramolecular hydrogels in acid-base and dynamic conditions

Author: Andriamiseza, Faniry, Peters, Salomé, Roux, Clément, Dietrich, Nicolas, Coudret, Christophe, Fitremann, Juliette, Interactions moléculaires et réactivité chimique et photochimique (IMRCP), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), IDeAS - Interfaces Dynamiques et Assemblages Stimulables (IDeAS), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT), University of Canterbury [Christchurch], Université de Lille, Toulouse Biotechnology Institute (TBI), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), and Université de Toulouse (UT)
Subjects: [CHIM]Chemical Sciences
Published: 2023

10. Halogen chemistry in volcanic plumes: a 1D framework based on MOCAGE 1D (version R1.18.1) preparing 3D global chemistry modelling

Author: Virginie Marécal, Ronan Voisin-Plessis, Tjarda Jane Roberts, Alessandro Aiuppa, Herizo Narivelo, Paul David Hamer, Béatrice Josse, Jonathan Guth, Luke Surl, Lisa Grellier, Centre national de recherches météorologiques (CNRM), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire Midi-Pyrénées (OMP), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique et Chimie de l'Environnement et de l'Espace (LPC2E), Observatoire des Sciences de l'Univers en région Centre (OSUC), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire de Paris, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS)-Centre National d’Études Spatiales [Paris] (CNES), Dipartimento di Scienze della Terra e del Mare [Palermo] (DiSTeM), Università degli studi di Palermo - University of Palermo, Norwegian Institute for Air Research (NILU), Department of Chemistry [Aberdeen], School of Natural and Computing Sciences, University of Aberdeen-University of Aberdeen, STRATO - LATMOS, Laboratoire Atmosphères, Milieux, Observations Spatiales (LATMOS), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut national des sciences de l'Univers (INSU - CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Centre Interprofessionnel Technique d'Etude des Pollutions Atmosphériques (CITEPA), Laboratoire de Météorologie Dynamique (UMR 8539) (LMD), Institut national des sciences de l'Univers (INSU - CNRS)-École polytechnique (X)-École des Ponts ParisTech (ENPC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Département des Géosciences - ENS Paris, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Norsk Institutt for Luftforskning (NILU), VOLC-HAL-CLIM: ANR-18-CE1-0018, and ANR-18-CE01-0018,VOLC-HAL-CLIM,Halogènes volcaniques : de la Terre profonde aux impacts atmosphériques(2018)
Subjects: [PHYS.PHYS.PHYS-AO-PH]Physics [physics]/Physics [physics]/Atmospheric and Oceanic Physics [physics.ao-ph], [SDU.OCEAN]Sciences of the Universe [physics]/Ocean, Atmosphere, Halogen chemistry, [SDE]Environmental Sciences, Volcanic emissions, [SDU.STU.VO]Sciences of the Universe [physics]/Earth Sciences/Volcanology, General Medicine
Abstract: HBr emissions from volcanoes lead rapidly to the formation of BrO within volcanic plumes and have an impact on tropospheric chemistry, at least at the local and regional scales. The motivation of this paper is to prepare a framework for further 3D modelling of volcanic halogen emissions in order to determine their fate within the volcanic plume and then in the atmosphere at the regional and global scales. The main aim is to evaluate the ability of the model to produce a realistic partitioning of bromine species within a grid box size typical of MOCAGE (Model Of atmospheric Chemistry At larGE scale) 3D (0.5∘ × 0.5∘). This work is based on a 1D single-column configuration of the global chemistry-transport model MOCAGE that has low enough computational cost to allow us to perform a large set of sensitivity simulations. This paper uses the emissions from the Mount Etna eruption on 10 May 2008. Several reactions are added to MOCAGE to represent the volcanic plume halogen chemistry. A simple plume parameterisation is also implemented and tested. The use of this parameterisation tends to only slightly limit the efficiency of BrO net production. Both simulations with and without the parameterisation give results for the partitioning of the bromine species, of ozone depletion and of the BrO/SO2 ratio that are consistent with previous studies. A series of test experiments were performed to evaluate the sensitivity of the results to the composition of the emissions (primary sulfate aerosols, Br radical and NO) and to the effective radius assumed for the volcanic sulfate aerosols. Simulations show that the plume chemistry is sensitive to all these parameters. We also find that the maximum altitude of the eruption changes the BrO production, which is linked to the vertical variability of the concentrations of oxidants in the background air. These sensitivity tests display changes in the bromine chemistry cycles that are generally at least as important as the plume parameterisation. Overall, the version of the MOCAGE chemistry developed for this study is suitable to produce the expected halogen chemistry in volcanic plumes during daytime and night-time.
Published: 2023

11. Diurnal symptoms of sleepiness and dysfunction predict future suicidal ideation in a French cohort of outpatients (FACE-DR) with treatment resistant depression: A 1-year prospective study about sleep markers

Author: Maruani, Julia, Molière, Fanny, Godin, Ophelia, Yrondi, Antoine, Bennabi, Djamila, Richieri, Raphaelle, El-Hage, Wissan, Allauze, Etienne, Anguill, Loic, Bouvard, Alexandra, Camus, Vincent, Dorey, Jean-Michel, Etain, Bruno, Fond, Guillaume, Genty, Jean-Baptiste, Haffen, Emmanuel, Holtzmann, Jérôme, Horn, Mathilde, Kazour, François, Nguon, Anne-Sophie, Petrucci, Jean, Rey, Romain, Stephan, Florian, Vaiva, Guillaume, Walter, Michel, Lejoyeux, Michel, Leboyer, Marion, Llorca, Pierre-Michel, Courtet, Philippe, Aouizerate, Bruno, Geoffroy, Pierre, Fondation FondaMental [Créteil], CHU Pitié-Salpêtrière [AP-HP], Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Sorbonne Université (SU), Neuropsychiatrie : recherche épidémiologique et clinique (PSNREC), Université Montpellier 1 (UM1)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Montpellier (UM), Institut Mondor de Recherche Biomédicale (IMRB), Institut National de la Santé et de la Recherche Médicale (INSERM)-IFR10-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12), Toulouse Neuro Imaging Center (ToNIC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT), Centre d'Investigation Clinique de Besançon (Inserm CIC 1431), Centre Hospitalier Régional Universitaire de Besançon (CHRU Besançon)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Etablissement français du sang [Bourgogne-Franche-Comté] (EFS BFC)-Université de Franche-Comté (UFC), Université Bourgogne Franche-Comté [COMUE] (UBFC)-Université Bourgogne Franche-Comté [COMUE] (UBFC), Institut FRESNEL (FRESNEL), Aix Marseille Université (AMU)-École Centrale de Marseille (ECM)-Centre National de la Recherche Scientifique (CNRS), UMR 1253 IBrain Imagerie & Cerveau Equipe 1 : 'Psychiatrie Neuro-Fonctionnelle' (PNF), Imagerie et cerveau (iBrain - Inserm U1253 - UNIV Tours ), Université de Tours (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Tours (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre Hospitalier Régional Universitaire de Tours (CHRU Tours), Institut Pascal (IP), Centre National de la Recherche Scientifique (CNRS)-Université Clermont Auvergne (UCA)-Institut national polytechnique Clermont Auvergne (INP Clermont Auvergne), Université Clermont Auvergne (UCA)-Université Clermont Auvergne (UCA), Nutrition et Neurobiologie intégrée (NutriNeuro), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Ecole nationale supérieure de chimie, biologie et physique-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Centre hospitalier Charles Perrens [Bordeaux], Centre de recherche en neurosciences de Lyon - Lyon Neuroscience Research Center (CRNL), Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Université Jean Monnet - Saint-Étienne (UJM)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Centre Hospitalier le Vinatier [Bron], Optimisation thérapeutique en Neuropsychopharmacologie (OPTeN (UMR_S_1144 / U1144)), Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Paris Cité (UPCité), Hôpital Lariboisière-Fernand-Widal [APHP], Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP), Centre d'études et de recherche sur les services de santé et la qualité de vie (CEReSS), Aix Marseille Université (AMU), [GIN] Grenoble Institut des Neurosciences (GIN), Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Grenoble Alpes (UGA), CHU Lille, Université de Tours (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM), Hopital de Bohars - CHRU Brest (CHU - BREST ), Soins Primaires, Santé Publique, Registre des cancers de Bretagne Occidentale (EA7479 SPURBO), Université de Brest (UBO)-Centre Hospitalier Régional Universitaire de Brest (CHRU Brest)-Institut Brestois Santé Agro Matière (IBSAM), Université de Brest (UBO)-Université de Brest (UBO), GHU Paris Psychiatrie et Neurosciences, Maladies neurodéveloppementales et neurovasculaires (NeuroDiderot (UMR_S_1141 / U1141)), and FondaMental Advanced Centers of Expertise in Resistant Depression (FACE-DR) Collaborators
Subjects: MESH: Humans, MESH: Suicidal Ideation, MESH: Sleepiness, MESH: Sleep, Excessive daytime sleepiness, Circadian, MESH: Depressive Disorder, Major, Daytime dysfunction, MESH: Prospective Studies, MESH: Outpatients, MESH: Depressive Disorder, Treatment-Resistant, Psychiatry and Mental health, Clinical Psychology, MESH: Risk Factors, Suicidal ideation, [SDV.MHEP.PSM]Life Sciences [q-bio]/Human health and pathology/Psychiatrics and mental health, Treatment-resistant depression, Sleep
Abstract: International audience; Background: Patients suffering from treatment-resistant depression (TRD) are at risk of suicide. Sleep and circadian rhythm alterations are widely recognized as core symptoms of major depressive disorder and are associated with suicidal ideation. Thus, sleep and circadian rhythm alterations may be targeted to prevent suicide.Methods: Patients were recruited from a prospective cohort of the French network of TRD expert centers. Mood, sleep and circadian rhythms were assessed at baseline; suicidal risk was assessed both at baseline and during a one-year follow-up with standardized subjective questionnaires.Results: Excessive daytime sleepiness (adjusted odds ratio aOR = 1.7(1-3.3), p = 0.04) and daytime dysfunction (aOR = 1.81(1.16-2.81), p = 0.0085) increased the risk of suicidal thoughts over the one-year follow-up period in patients with TRD after adjustment on age, gender, depression, trauma, anxiety, impulsivity, current daily tobacco smoking and body mass index. Hypnotics intake is associated with a reduced risk of suicidal ideation at one-year follow-up after the same adjustments (OR = 0.73(0.56-0.95), p = 0.019). Other associations between sleep quality or circadian rhythms and suicidal ideations at either baseline or one year did not remain significant in multivariate analyses after the same adjustments.Limitations: Sleep assessments were based on self-reported questionnaires rather than objective measures.Conclusions: Daytime sleepiness and dysfunction are predictors of suicidal ideations, whereas hypnotics intake is associated with a reduced risk of suicidal ideations. Diurnal symptoms of sleep disturbances are therefore red flags to target for preventing suicide in depressed patients, and hypnotics seem efficient in preventing suicide for patients with TRD.
Published: 2023

12. Dynamical Mechanical Analysis and Micromechanics Simulations of Spin-Crossover@Polymer Particulate Composites: Toward Soft Actuator Devices

Author: Alavi, Seyed Ehsan, Martin, Baptiste, Zan, Yue, Yang, Xinyu, Piedrahita-Bello, Mario, Nicolazzi, William, Ganghoffer, Jean-François, Salmon, Lionel, Molnár, Gábor, Bousseksou, Azzedine, Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Laboratoire d'Etude des Microstructures et de Mécanique des Matériaux (LEM3), Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS)-Arts et Métiers Sciences et Technologies, HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM)-HESAM Université - Communauté d'universités et d'établissements Hautes écoles Sorbonne Arts et métiers université (HESAM), and European Project: 101019522,https://cordis.europa.eu/project/id/101019522/fr,E-MOTION(2021)
Subjects: Polymer particles, Phase transitions, General Chemical Engineering, Materials Chemistry, [CHIM]Chemical Sciences, [CHIM.COOR]Chemical Sciences/Coordination chemistry, General Chemistry, Stress, Quantum mechanics, Composites
Abstract: International audience
Published: 2023

13. Vanillin-Based Epoxy Vitrimers: Looking at the Cystamine Hardener from a Different Perspective

Author: Solène Guggari, Fiona Magliozzi, Samuel Malburet, Alain Graillot, Mathias Destarac, Marc Guerre, Interactions moléculaires et réactivité chimique et photochimique (IMRCP), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), P3R - Polymères de Précision par Procédés Radicalaires (P3R), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT), and Specific Polymers (SP)
Subjects: [CHIM.POLY]Chemical Sciences/Polymers, Renewable Energy, Sustainability and the Environment, General Chemical Engineering, Environmental Chemistry, General Chemistry
Abstract: International audience; Epoxy vitrimers encompass many advantages compared to traditional epoxy materials such as recyclability, repairability, and reprocessability. These properties are induced by the incorporation of dynamic reversible covalent bonds. Recently, the incorporation of aromatic disulfide bridges that are dynamic has expanded the development of new eco-friendly epoxy materials. Herein, we studied a bio-based aliphatic disulfide based on cystamine as a hardener with a vanillin-derived bio-sourced epoxy to prepare fully bio-based epoxy vitrimers. This article provides a comparative study between cystamine and an aromatic disulfide benchmark hardener issued from petrol resources. This work demonstrated that the presence of this aliphatic hardener has a significant influence not only on the reactivity, but most importantly on the resulting dynamic properties. An interesting yet counterintuitive accelerating effect of the dynamic exchanges was clearly demonstrated with only 2 to 20% of molar fraction of cystamine added to the aromatic disulfide formulation. A similar glass transition was obtained compared to the purely aromatic analogue, but relaxation times were decreased by an order of magnitude.
Published: 2023

14. Historical Ocean Heat Uptake in Two Pairs of CMIP6 Models: Global and Regional Perspectives

Author: Kuhlbrodt, Till, Voldoire, Aurore, Palmer, Matthew D., Geoffroy, Olivier, Killick, Rachel E., Centre national de recherches météorologiques (CNRM), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire Midi-Pyrénées (OMP), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Centre National de la Recherche Scientifique (CNRS)
Subjects: Ocean heat uptake, Atmospheric Science, Radiative forcing, General circulation models, [SDE]Environmental Sciences, Climate change, Climate models, Anthropogenic effects/forcing
Abstract: Ocean heat content (OHC) is one of the most relevant metrics tracking the current global heating. Therefore, simulated OHC time series are a cornerstone for assessing the scientific performance of Earth system models and global climate models. Here we present a detailed analysis of OHC change in simulations of the historical climate (1850–2014) performed with two pairs of CMIP6 models: U.K. Earth System Model 1 (UKESM1.0) and HadGEM3-GC3.1-LL, and CNRM-ESM2-1 and CNRM-CM6-1. The small number of models enables us to analyze OHC change globally and for individual ocean basins, making use of a novel ensemble of observational products. For the top 700 m of the global ocean, the two CNRM models reproduce the observed OHC change since the 1960s closely. The two U.K. models (UKESM1.0-LL and HadGEM3-GC3.1-LL) compensate a lack of warming in the 0–700 m layer in the 1970s and 1980s with warming below 2000 m. The observed warming between 700 and 2000 m is substantially underestimated by all models. An increased relevance for ocean heat uptake in the Atlantic after 1991—suggested by observations—is picked up by the U.K. models but less so by the CNRM models, probably related to an AMOC strengthening in the U.K. models. The regional ocean heat uptake characteristics differ even though all four models share the same ocean component (NEMO ORCA1). Differences in the simulated global, full-depth OHC time series can be attributed to differences in the model’s total effective radiative forcing.
Published: 2023

15. Toward an Operations-Dedicated Model for Space Systems

Author: Nikolena Christofi, Xavier Pucel, Claude Baron, Marc Pantel, Sebastien Guilmeau, Christophe Ducamp, Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT), IRT Saint Exupéry - Institut de Recherche Technologique, Équipe Ingénierie Système et Intégration (LAAS-ISI), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), ONERA / DTIS, Université de Toulouse [Toulouse], ONERA-PRES Université de Toulouse, Assistance à la Certification d’Applications DIstribuées et Embarquées (IRIT-ACADIE), Institut de recherche en informatique de Toulouse (IRIT), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), and Airbus Defence and Space [Toulouse]
Subjects: Aerospace Engineering, [INFO.INFO-ES]Computer Science [cs]/Embedded Systems, Electrical and Electronic Engineering, Computer Science Applications
Abstract: International audience; Current trends in the aerospace industry for the digitization of data, tools, and services call for novel solutions that can keep track of the latest technological advancements. Moreover, the increasing drive toward model-based approaches imposes the use of models for the development of complex systems, such as satellites. New types of methods and tools are needed in order to manage the still-growing complexity of embedded systems and their corresponding models. This paper addresses issues related to space systems (in-service) operations and proposes a multimodel approach to address them. The multimodel approach aims at facilitating the task of operational diagnosis by creating a monitoring and diagnosis-dedicated system model derived from existing system design (architecture, functional behavior, and safety) models. The purpose of the diagnosis-dedicated model is to enable the codesign of the system and its diagnosis tools in order to improve the performance of diagnosis activities and the system’s availability. This paper demonstrates the interests of the suggested approach with regard to the limitations of current practices.
Published: 2023

16. Dihydropyrene/Cyclophanediene Photoswitching Mechanism Revisited with Spin-Flip Time-Dependent Density Functional Theory: Nature of the Photoisomerization Funnel at Stake!

Author: Elise Lognon, Rudraditya Sarkar, Marie-Catherine Heitz, Martial Boggio-Pasqua, Photochimie théorique et computationnelle (LCPQ) (PTC), Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona (IQCC), and Universitat de Girona (UdG)
Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Physical and Theoretical Chemistry
Abstract: International audience; The complex photoisomerization mechanism of the dihydropyrene (DHP) photochromic system is revisited using spin-flip time-dependent density functional theory (SF-TD-DFT). The photoinduced ring-opening reaction of DHP into its cyclophanediene isomer involves multiple coupled electronic states of different character. A balanced treatment of both static and dynamic electron correlations is required to determine both the photophysical and photochemical paths in this system. The present results provide a refinement of the mechanistic picture provided in a previous complete active space self-consistent field plus second-order perturbation theory (CASPT2//CASSCF) study based on geometry optimizations at the CASSCF level. In particular, the nature of the conical intersection playing the central role of the photochemical funnel is different. While at the CASSCF level, the crossing with the ground state involves a covalent doubly excited state leading to a three-electron/three-center bond conical intersection, SF-TD-DFT predicts a crossing between the ground state and a zwitterionic state. These results are supported by multi-state CASPT2 calculations. This study illustrates the importance of optimizing conical intersections at a sufficiently correlated level of theory to describe a photochemical path involving crossings between covalent and ionic states.
Published: 2023

17. Theoretical modeling of heat transfer in vertical upward and downward annular flow boiling

Author: Ayegba, Paul Onubi, Sebilleau, Julien, Colin, Catherine, Institut de mécanique des fluides de Toulouse (IMFT), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), and GDR 2799 Micropesanteur Fondamentale & Appliquée
Subjects: Fluid Flow and Transfer Processes, Mechanical Engineering, [SPI.MECA.THER]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Thermics [physics.class-ph], Condensed Matter Physics, [SPI.MECA.MEFL]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Fluids mechanics [physics.class-ph]
Abstract: International audience; This work entails experimental measurement and theoretical modeling of heat transfer coefficient (HTC) for annular flow boiling in upward and downward flow configurations. The working fluid used was HFE-7000 and experimental measurements were carried out inside a 6mm sapphire tube coated externally with indium-tin-oxide (ITO) for Joule heating. The range of vapor quality, mass flux, and heat flux investigated were 0.15 − 0.7, 75–400 kg/(m2s), and 0.5 − 3.0 W/cm2, respectively. Theoretical models for predicting HTC in upward and downward flows were developed using heat-flux-dependent wall shear stress correlations and roll-wave-velocity-based interfacial damping function. It was found that interfacial damping depends on the Reynolds number of the liquid film. The proposed models predicted over 96% of the measured HTC within ±20% in both upward and downward flows and reproduced the heat flux dependence of the HTC. The models also predicted over 96% of the measured liquid film thickness within ±30% in both upward and downward flows.
Published: 2023

18. Facile Assembly of C–N Bond-Containing Polymer Electrolytes Enabled by Lithium Salt-Catalyzed Aza-Michael Addition

Author: Jirong Wang, Chi Zhang, Yong Zhang, Gong Chen, Rinaldo Poli, Xiaolin Xie, Zhigang Xue, Huazhong University of Science and Technology [Wuhan] (HUST), Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), and National Natural Science Foundation of China
Subjects: Electrochemical cells, Inorganic Chemistry, Batteries, Electrolytes, [CHIM.POLY]Chemical Sciences/Polymers, Polymers and Plastics, Polymers, Organic Chemistry, Materials Chemistry, Lithium
Abstract: International audience; Assembling polymer electrolytes (PEs) with lithium metal anodes is a promising strategy to address safety and specific capacity concerns. Molecular design on conductive polymer matrices avoids inherent high crystallinity, poor ion transport, and combustion drawbacks by adjusting the chain structure and functional groups. However, conventional structural modulation methods are difficult to conduct via in situ polymerization and cell assembly, thus hampering the further performance enhancement of PEs in lithium batteries. Herein, we report a simple aza-Michael addition method induced by lithium salts for designing and fabricating high-performance PEs. This method fulfills the in situ structure modulation of polyether-based PEs without any introduction of non-electrolytic components. The obtained polyether electrolytes exhibit a more amorphous cross-linked structure, leading to a favorable medium for ion migration and excellent flexibility. In addition, the introduction of C–N bonds imparts excellent non-flammability to the material as well as the ability to interact with sulfolane. Hence, the in situ-constructed gel polymer electrolyte (GPE) is characterized by a high ionic conductivity (1.76 × 10–4 S cm–1 at 30 °C) and excellent interface stability with the electrodes. The assembled Li/LiFePO4 (LFP) battery based on this newly designed GPE exhibits a high initial specific discharge capacity and a good rate performance (112.7 mAh g–1 at 5 C). Long-term stability was also demonstrated, with a capacity retention of 86.8% after 500 cycles at 0.5 C.
Published: 2023

19. A longitudinal survey in the wild reveals major shifts in fish host microbiota after parasite infection

Author: Eglantine Mathieu-Begne, Simon Blanchet, Olivier Rey, Eve Toulza, Charlotte Veyssière, Sophie Manzi, Maxim Lefort, Orlane Scelsi, Géraldine Loot, Station d'Ecologie Théorique et Expérimentale (SETE), Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Agrobiosciences, Interactions et Biodiversité (FR AIB), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Evolution et Diversité Biologique (EDB), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Interactions Hôtes-Pathogènes-Environnements (IHPE), Université de Perpignan Via Domitia (UPVD)-Institut Français de Recherche pour l'Exploitation de la Mer (IFREMER)-Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), and ANR-10-LABX-0041,TULIP,Towards a Unified theory of biotic Interactions: the roLe of environmental(2010)
Subjects: Individual survey, host-parasite interaction, coinfection, individual survey, Co-infection, bacteria community, [SDV.MP]Life Sciences [q-bio]/Microbiology and Parasitology, metabarcoding, [SDV.BA.ZV]Life Sciences [q-bio]/Animal biology/Vertebrate Zoology, Metabarcoding, Genetics, Host-parasite interaction, Bacteria community, Ecology, Evolution, Behavior and Systematics, [SDV.EE.IEO]Life Sciences [q-bio]/Ecology, environment/Symbiosis
Abstract: International audience; Recent studies have highlighted associations between diseases and host microbiota. It is yet extremely challenging-especially under natural conditions-to clarify whether the host microbiota promotes future infections, or whether changes in host microbiota result from infections. Nonetheless, deciphering between these two processes is essential for highlighting the role of microbes in disease progression. We longitudinally surveyed, in the wild, the microbiota of individual fish hosts (Leuciscus burdigalensis) both before and after infection by a crustacean ectoparasite (Tracheliastes polycolpus). We found a striking association between parasite infection and the host microbiota composition restricted to the fins the parasite anchored. We clearly demonstrated that infections by the parasite induced a shift in (and did not result from) the host fin microbiota. Fin microbiota further got similar to that of the adult stage, and the free-living infective stage of the parasite during infection with a predominance of the Burkholderiaceae bacteria family. This suggests that Burkholderiaceae bacteria is involved in a co-infection process and possibly facilitate T. polycolpus infection. We reveal novel mechanistic insights for understanding the role of the microbiota in host-parasite interactions, which has implications for predicting the progression of diseases in natural host populations.
Published: 2023

20. International Recommendations to Manage Poststroke Equinovarus Foot Deformity Validated by a Panel of Experts Using Delphi

Author: Marjorie Salga, Laure Gatin, Thierry Deltombe, Thierry Gustin, Stefano Carda, Philippe Marque, Paul Winston, Rajiv Reebye, Theodore Wein, Alberto Esquenazi, Mary-Ann Keenan, Franco Molteni, Paolo Zerbinati, Alessandro Picelli, Flavia Coroian, Bertrand Coulet, Nadine Sturbois-Nachef, Christian Fontaine, Alain Yelnik, Bernard Parratte, Prakash Henry, Srikant Venkatakrishnan, Philippe Rigoard, Romain David, Philippe Denormandie, Alexis Schnitzler, Etienne Allart, François Genet, Université de Versailles Saint-Quentin-en-Yvelines - UFR Sciences de la santé Simone Veil (UVSQ Santé), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ), Toulouse Neuro Imaging Center (ToNIC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT), CHU Montpellier, Centre Hospitalier Régional Universitaire [Montpellier] (CHRU Montpellier), CHU Lille, UFR Médecine [Santé] - Université Paris Cité (UFR Médecine UPCité), Université Paris Cité (UPCité), Centre hospitalier universitaire de Poitiers (CHU Poitiers), Lille Neurosciences & Cognition - U 1172 (LilNCog), Institut National de la Santé et de la Recherche Médicale (INSERM)-Université de Lille-Centre Hospitalier Régional Universitaire [Lille] (CHRU Lille), Abbott Laboratories, Roche, Medtronic, Biogen, AbbVie, Allergan, Boston Scientific Corporation, BSC, Ipsen, Supported by Allergan, an AbbVie company. The authors acknowledge Orpea-Clinea and Lagarrigue SA for providing funding to support the realization of the study., We thank Oscar Haigh for the English corrections. Supported by Allergan, an AbbVie company. The authors acknowledge Orpea-Clinea and Lagarrigue SA for providing funding to support the realization of the study. Disclosures: A.P. received unrelated funding from Allergan-Abbvie, Ipsen, and Merz. N.S.N. received unrelated funding from Ipsen. P.R. received unrelated funding from Abbott, Boston Scientific, Medtronic, Allergan-Abbvie, Ipsen, and Merz. S.C. received unrelated funding from Merz, Allergan-Abbvie, Ipsen, Almirall, Roche, Biogen, and Medtronic. T.D. received unrelated funding from Abbvie, IPSEN, and Merz. The other authors have no additional disclosures., UCL - SSS/IREC/MONT - Pôle Mont Godinne, UCL - (MGD) Service de médecine physique et revalidation, and UCL - (MGD) Service de neurochirurgie
Subjects: Clubfoot, Equinovarus foot, Neuro-orthopedic deformity, Muscle hypertonia, Delphi technique, [SDV]Life Sciences [q-bio], Rehabilitation, Physical Therapy, Sports Therapy and Rehabilitation, Spasticity, Muscle overactivity, DELPHI
Abstract: International audience; Objective: To establish international recommendations for the management of spastic equinovarus foot deformity. Design: Delphi method. Setting: International study. Participants: A total of 24 international experts (N=24) in neuro-orthopedic deformities, from different specialties (Physical and Rehabilitation Medicine physicians, neurologists, geriatricians, orthopedic surgeons, neurosurgeons, plastic surgeons). Interventions: Experts answered 3 rounds of questions related to important aspects of diagnosis, assessment, and treatment of spastic equinovarus foot deformity. Main Outcome Measures: A consensus was established when at least 80% of experts agreed on a statement Results: A total of 52 items reached consensus. Experts recommend assessing effect of the deformity on functional activities before treatment. Before treatment, it is crucial to differentiate spastic muscle overactivity from soft tissue contractures, identify which muscles are involved in the deformity, and evaluate the activity of antagonist muscles. Motor nerve blocks, 2-dimensional video analysis, and radiologic examinations are often required to complement a clinical examination. The treatment of equinovarus foot depends on the correctability of the deformity and the patient's ability to stand or walk. The preoperative assessment should include an interdisciplinary consultation that must finalize a formal agreement between physicians and the patient, which will define personalized attainable goals before surgery. Conclusion: The establishment of guidelines on managing equinovarus foot will help physicians and surgeons, specialists, and nonspecialists to diagnoses and assess the deformity and direct patients to a network of experts to optimize patient functional recovery and improve their autonomy.
Published: 2023

21. Hybrid Control of Self-Oscillating Resonant Converters

Author: Nicola Zaupa, Luis Martínez-Salamero, Carlos Olalla, Luca Zaccarian, Équipe Méthodes et Algorithmes en Commande (LAAS-MAC), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Université Toulouse III - Paul Sabatier (UT3), Universitat Rovira i Virgili, Dipartimento di Ingegneria Industriale [Trento], University of Trento [Trento], Spanish Ministry of Science and Innovation (Grant Number: PID2019-111443RB-100), International Exchange Program of the University of Trento, Italy, ANR-18-CE40-0010,HANDY,Systèmes Dynamiques Hybrides et en Réseau(2018), ZAUPA, Nicola, and Systèmes Dynamiques Hybrides et en Réseau - - HANDY2018 - ANR-18-CE40-0010 - AAPG2018 - VALID
Subjects: [SPI.AUTO] Engineering Sciences [physics]/Automatic, Control and Systems Engineering, Power electronics, [SPI.NRJ]Engineering Sciences [physics]/Electric power, Electrical and Electronic Engineering, Stability of hybrid systems, Resonant converters, Power conversion, Lyapunov methods, [SPI.AUTO]Engineering Sciences [physics]/Automatic
Abstract: International audience; We describe parallel and series resonant converters via a unified set of input-dependent coordinates whose dynamics is intrinsically hybrid. We then propose a hybrid feedback showing a self-oscillating behavior whose amplitude and frequency can be adjusted by a reference input ranging from zero to π. For any reference value in that range we give a Lyapunov function certifying the existence of a unique nontrivial hybrid limit cycle whose basin of attraction is global except for the origin. Our results are confirmed by experimental results on a series resonant converter prototype.
Published: 2023

22. SONC optimization and exact nonnegativity certificates via second-order cone programming

Author: Magron, Victor, Wang, Jie, Institut de Mathématiques de Toulouse UMR5219 (IMT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Équipe Méthodes et Algorithmes en Commande (LAAS-MAC), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), ANR-18-ERC2-0004,COPS,Optimisation garantie pour la vérification des systèmes cyber-physiques(2018), ANR-19-P3IA-0004,ANITI,Artificial and Natural Intelligence Toulouse Institute(2019), European Project: 813211,H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions (Main Programme), H2020-EU.1.3.1. - Fostering new skills by means of excellent initial training of researchers ,10.3030/813211,POEMA(2019), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées, and European Project: 813211,H2020,POEMA(2019)
Subjects: FOS: Computer and information sciences, Computer Science - Symbolic Computation, Algebra and Number Theory, MathematicsofComputing_NUMERICALANALYSIS, Symbolic Computation (cs.SC), sum of binomial squares, exact nonnegativity certificate, Mathematics - Algebraic Geometry, Computational Mathematics, rounding-projection algorithm, Optimization and Control (math.OC), sum of nonnegative circuit polynomials, second-order cone programming, polynomial optimization, ComputingMethodologies_SYMBOLICANDALGEBRAICMANIPULATION, FOS: Mathematics, second-order conerepresentation, [MATH.MATH-OC]Mathematics [math]/Optimization and Control [math.OC], Algebraic Geometry (math.AG), Mathematics - Optimization and Control
Abstract: The second-order cone (SOC) is a class of simple convex cones and optimizing over them can be done more efficiently than with semidefinite programming. It is interesting both in theory and in practice to investigate which convex cones admit a representation using SOCs, given that they have a strong expressive ability. In this paper, we prove constructively that the cone of sums of nonnegative circuits (SONC) admits a SOC representation. Based on this, we give a new algorithm for unconstrained polynomial optimization via SOC programming. We also provide a hybrid numeric-symbolic scheme which combines the numerical procedure with a rounding-projection algorithm to obtain exact nonnegativity certificates. Numerical experiments demonstrate the efficiency of our algorithm for polynomials with fairly large degree and number of variables., 29 pages, 7 tables, 6 figures, extended version of the article published in the proceedings of ISSAC 2020. arXiv admin note: text overlap with arXiv:1906.06179
Published: 2023

23. Electronic Structure and Geometry of the Lowest 2LMCT State of Fe(III) Potential Fluorescent Emitters

Author: Tabea Huss, Isabelle M. Dixon, Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)
Subjects: Inorganic Chemistry, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry
Abstract: International audience; Metal complexes with a 3d6 electron count are emerging as an alternative to 4d6-based photosensitizers, emitters, or photoredox catalysts. In recent years several Fe(II) potential emitters have been proposed, based on strongly donating ligand sets. Those tend to facilitate oxidation to their 3d5 species, whose photophysics is based on low-lying ligand-to-metal charge transfer (LMCT) states. The geometry and electronic structure of 2LMCT states are unveiled in this work.
Published: 2023

24. Conception of a compact flow boiling loop for the International Space Station- First results in parabolic flights

Author: Paul Chorin, Antoine Boned, Julien Sebilleau, Catherine Colin, Olaf Schoele-Schulz, Nicola Picchi, Christian Schwarz, Balazs Toth, Daniele Mangini, Institut de mécanique des fluides de Toulouse (IMFT), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Airbus Defence and Space [Bremen], Airbus Defence and Space [Taufkirchen], European Space Research and Technology Centre (ESTEC), Agence Spatiale Européenne = European Space Agency (ESA), and GDR 2799 Micropesanteur Fondamentale & Appliquée
Subjects: Flow visualisation, Bubbly flow, Mechanics of Materials, General Materials Science, Microgravity, Flow boiling, Dean Vortex, [SPI.MECA.MEFL]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Fluids mechanics [physics.class-ph]
Abstract: International audience; The design of a pipe flow boiling experiment for the International Space Station is proposed, taking into account typical weight, power consumption and size constraints. The effect of singularities such as elbows upstream the test section is investigated. Velocity profiles downstream two elbows, measured by Particle Image Velocimetry are in good agreement with numerical simulation and allow to determine a specific distance (decay length) downstream the elbows for which the velocity profile recover its axisymmetry. From these results a breadboard is designed and tested in parabolic flights. Care has been taken to generate boiling downstream the decay length. Two-phase bubbly flow is observed with 2 perpendicular high-speed cameras in the test section and a symmetry of the bubble distribution in the pipe is verified for different gravity conditions when the bubbles are created after the decay length.
Published: 2023

25. Molecular memory near room temperature in an iron polyanionic complex

Author: Andrea Moneo-Corcuera, David Nieto-Castro, Jordi Cirera, Verónica Gómez, Jesús Sanjosé-Orduna, Carla Casadevall, Gábor Molnár, Azzedine Bousseksou, Teodor Parella, José María Martínez-Agudo, Julio Lloret-Fillol, Mónica Helvia Pérez-Temprano, Eliseo Ruiz, José Ramón Galán-Mascarós, Institute of Chemical Research of Catalonia (ICIQ), Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona (UB), Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Servei de Ressonància Magnètica Nuclear, Facultat de Ciències, Universitat Autònoma de Barcelona, Universitat Autònoma de Barcelona (UAB), Universitat de València (UV), Institució Catalana de Recerca i Estudis Avançats (ICREA), Spanish Ministerio de Ciencia e Innovación, Generalitat de Catalunya, European Project: 279313,EC:FP7:ERC,ERC-2011-StG_20101014,CHEMCOMP(2012), and European Project: 648304,H2020,ERC-2014-CoG,GREENLIGHT_REDCAT(2015)
Subjects: History, Polymers and Plastics, Iron, General Chemical Engineering, Biochemistry (medical), General Chemistry, Spin crossover, DFT calculations, Biochemistry, Industrial and Manufacturing Engineering, Molecular memory, Materials Chemistry, Thermal hysteresis, Polyanion, Environmental Chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Bistability, Triazole, Business and International Management
Abstract: International audience; Bistable molecules represent a potential miniaturization limit for high-density information technologies. However, molecules exhibit memory effect typically at very low temperatures. This is the case of spin-crossover (SCO) complexes, where the concept of a molecular memory has not been considered due to the fast spin-state interconversion of all previous systems. Breaking this principle, here we report a slow relaxation process found in an SCO iron-triazole polyanionic complex. Multiple experimental evidences confirm the opening of a thermal hysteresis upon solid dilution and even in liquid solution. Density functional theory (DFT) calculations reveal the origin of this unexpected phenomenon to the appearance of an energy barrier that slows down the spin-state relaxation processes at the molecular level. These results show how SCO molecules may store information at room temperature, opening unique opportunities for molecular data storage.
Published: 2023

26. Implementation and sensitivity analysis of the Dam-Reservoir OPeration model (DROP v1.0) over Spain

Author: Malak Sadki, Simon Munier, Aaron Boone, Sophie Ricci, Centre national de recherches météorologiques (CNRM), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire Midi-Pyrénées (OMP), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Centre National de la Recherche Scientifique (CNRS), Centre Européen de Recherche et de Formation Avancée en Calcul Scientifique (CERFACS), and Contrat doctoral financé par le CNES et la Région Occitanie.
Subjects: sensitivity analysis, reservoir modeling, General Medicine, large-scale hydrological modeling, [SDU.STU.HY]Sciences of the Universe [physics]/Earth Sciences/Hydrology, Sobol method
Abstract: The prediction of water resource evolution is considered to be a major challenge for the coming century, particularly in the context of climate change and increasing demographic pressure. Water resources are directly linked to the continental water cycle, and the main processes modulating changes can be represented by global hydrological models. However, anthropogenic impacts on water resources, and in particular the effects of dams-reservoirs on river flows, are still poorly known and generally neglected in coupled land surface–river routing models. This paper presents a parameterized reservoir model, DROP (Dam-Reservoir OPeration), based on Hanasaki's scheme to compute monthly releases given inflows, water demands and the management purpose. With its significantly anthropized river basins, Spain has been chosen as a study case for which simulated outflows and water storage variations are evaluated against in situ observations over the period 1979–2014. Using a default configuration of the reservoir model, results reveal its positive contribution in representing the seasonal cycle of discharge and storage variation, specifically for large-storage capacity irrigation reservoirs. Based on a bounded version of the Nash–Sutcliffe efficiency (NSE) index, called C2M, the overall outflow representation is improved by 43 % in the median. For irrigation reservoirs, the improvement rate reaches 80 %. A comprehensive sensitivity analysis of DROP model parameters was conducted based on the performance of C2M on outflows and volumes using the Sobol method. The results show that the most influential parameter is the threshold coefficient describing the demand-controlled release level. The analysis also reveals the parameters that need to be focused on in order to improve river flow or reservoir water storage modeling by highlighting the difference in the individual effects of the parameters and their interactions depending on whether one focuses on outflows or volume mean seasonal patterns. The results of this generic reservoir scheme show promise for modeling present and future reservoir impacts on the continental hydrology within global land surface–river routing models.
Published: 2023

27. Stability of the In-Plane Room Temperature van der Waals Ferromagnet Chromium Ditelluride and Its Conversion to Chromium-Interleaved CrTe2 Compounds

Author: Anike Purbawati, Suman Sarkar, Sébastien Pairis, Marek Kostka, Abdellali Hadj-Azzem, Didier Dufeu, Priyank Singh, Daniel Bourgault, Manuel Nuñez-Regueiro, Jan Vogel, Julien Renard, Laëtitia Marty, Florentin Fabre, Aurore Finco, Vincent Jacques, Lei Ren, Vivekanand Tiwari, Cedric Robert, Xavier Marie, Nedjma Bendiab, Nicolas Rougemaille, Johann Coraux, Micro et NanoMagnétisme (NEEL - MNM), Institut Néel (NEEL), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA), Systèmes hybrides de basse dimensionnalité (NEEL - HYBRID), Croissance Cristalline et MicroAnalyse (NEEL - C2MA), Brno University of Technology [Brno] (BUT), Ingénierie Expérimentale (NEEL - ExpE), Thermodynamique et biophysique des petits systèmes (NEEL - TPS), Magnétisme et Supraconductivité (NEEL - MagSup), Laboratoire Charles Coulomb (L2C), Centre National de la Recherche Scientifique (CNRS)-Université de Montpellier (UM), Laboratoire de physique et chimie des nano-objets (LPCNO), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [PHYS]Physics [physics], Condensed Matter - Materials Science, Materials Chemistry, Electrochemistry, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences, Electronic, Optical and Magnetic Materials
Abstract: Van der Waals magnetic materials are building blocks for novel kinds of spintronic devices and playgrounds for exploring collective magnetic phenomena down to the two-dimensional limit. Chromium-tellurium compounds are relevant in this perspective. In particular, the 1$T$ phase of CrTe$_2$ has been argued to have a Curie temperature above 300~K, a rare and desirable property in the class of lamellar materials, making it a candidate for practical applications. However, recent literature reveals a strong variability in the reported properties, including magnetic ones. Using electron microscopy, diffraction and spectroscopy techniques, together with local and macroscopic magnetometry approaches, our work sheds new light on the structural, chemical and magnetic properties of bulk 1$T$-CrTe$_2$ exfoliated in the form of flakes having a thickness ranging from few to several tens of nanometers. We unambiguously establish that 1$T$-CrTe$_2$ flakes are ferromagnetic above room temperature, have an in-plane easy axis of magnetization, low coercivity, and we confirm that their Raman spectroscopy signatures are two modes, $E_{2\text{g}}$ (103.5~cm$^{-1}$) and $A_{1\text{g}}$ (136.5~cm$^{-1}$). We also prove that thermal annealing causes a phase transformation to monoclinic Cr$_5$Te$_8$ and, to a lesser extent, to trigonal Cr$_5$Te$_8$. In sharp contrast with 1$T$-CrTe$_2$, none of these compounds have a Curie temperature above room temperature, and they both have perpendicular magnetic anisotropy. Our findings reconcile the apparently conflicting reports in the literature and open opportunities for phase-engineered magnetic properties.
Published: 2023

28. Lead from Notre-Dame Fire Plume Caught 15 km from Paris

Author: Gaël Le Roux, Olivier Masson, Christophe Cloquet, Marie-José Tavella, Magali Beguin-Leprieur, Olivier Saunier, David Baqué, Thierry Camboulive, Julien Berger, Thierry Aigouy, Françoise Maube, Sandrine Baron, Sophie Ayrault, Maxime L’Héritier, Laboratoire Ecologie Fonctionnelle et Environnement (LEFE), Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Observatoire Midi-Pyrénées (OMP), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Institut de Recherche pour le Développement (IRD)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), Pôle Santé Environnement- Direction Environnement (IRSN/PSE-ENV), Institut de Radioprotection et de Sûreté Nucléaire (IRSN), Centre de Recherches Pétrographiques et Géochimiques (CRPG), Institut national des sciences de l'Univers (INSU - CNRS)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Service d'intervention radiologique et de surveillance de l'environnement (IRSN/PSE-ENV/SIRSE), Bureau de Modélisation des transferts dans l'environnement pour l'études des Conséquences des accidents (IRSN/PSE-SANTE/SESUC/BMCA), Service des situations d'urgence et d'organisation de crise (IRSN/PSE-SANTE/SESUC), Institut de Radioprotection et de Sûreté Nucléaire (IRSN)-Institut de Radioprotection et de Sûreté Nucléaire (IRSN), Service d'expertise et d'étude en radioprotection des populations et de la radioactivité dans l'environnement (IRSN/PSE-ENV/SEREN), Laboratoire des Sciences du Climat et de l'Environnement [Gif-sur-Yvette] (LSCE), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Géochimie Des Impacts (GEDI), and Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut national des sciences de l'Univers (INSU - CNRS)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Subjects: urban fire, [SDU.OCEAN]Sciences of the Universe [physics]/Ocean, Atmosphere, Pb isotopes, Atmospheric Science, Notre-Dame de Paris, Historical monument fire, Space and Planetary Science, Geochemistry and Petrology, lead plume, air monitoring, aerosols
Abstract: International audience; Thanks to the use of filters collected daily in the west of Paris, we confirm the passage of the lead-laden plume following the fire on the roof and spire of Notre-Dame Cathedral in April 2019. The measured concentrations on the filter (Pb = 1.4 μg m–3), scanning electron microscopy and Hysplit simulation, correspond to an estimate of a few hundred kilograms of lead that would have been volatilized and then oxidized in the form of micronic and submicronic aerosols. The concentrations found in the plume are, however, much lower than those found in the environment in the 1980s and 1990s but are 100 times higher than those found in times prior to and after the fire. The isotopic signature of the plume is almost identical to that of the fine Pb dust found inside the Notre-Dame building. It is different from the isotopic signature of the Parisian atmosphere before and after the fire, but it is similar to that of the atmospheric Pb legacy recorded by peat cores over the last 300 years in France. The presence of very fine lead-bearing particles makes them potentially transportable over long distances after large urban fires. Our study shows the value of daily aerosol sampling to retrospectively trace the plumes of air pollutants from industrial accidents but also from historical monument fires such as Notre-Dame in 2019.
Published: 2023

29. Homochiral SCM Built of Tetrahedral and Pentagonal Bipyramidal Fe(II) Units Bridged by Chlorine

Author: Valentin Jubault, Barthélémy Pradines, Céline Pichon, Nicolas Suaud, Carine Duhayon, Nathalie Guihéry, Jean-Pascal Sutter, Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Systèmes étendus et magnétisme (LCPQ) (SEM), Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), and ANR-17-CE07-0007,AnisoChirMag,Anisotropie Optique au sein d'Aimants Moléculaires Chiraux: Vers une Lecture Optique de l'Orientation du Spin(2017)
Subjects: [CHIM.CRIS]Chemical Sciences/Cristallography, [CHIM.COOR]Chemical Sciences/Coordination chemistry, General Materials Science, General Chemistry, Condensed Matter Physics
Abstract: International audience; Each enantiomer of a chiral pentagonal bipyramidal (PBP) FeII complex ([FeLN5R,RCl(MeOH)]Cl·H2O, 1R, or [FeLN5S,SCl(MeOH)]Cl·H2O, 1S) has been obtained using either the R or the S stereoisomer of the macrocyclic pentadentate ligand formed in a template-condensation reaction of the tetraamine N,N′-Bis-{(1R,2R)-[2-(amino)]cyclohexyl}-1,2-diaminoethane, or its (1S,2S) enantiomer, and 2,5-diacetylpyridine, respectively LN5R,R and LN5S,S. Subsequently, the 1-D coordination polymers [FeLN5R,R{FeCl4}], 2R, and [FeLN5S,S{FeCl4}], 2S, were formed by reacting respectively 1R or 1S with 1 equiv of FeCl2(H2O)4. These chain compounds consist of an alternation of PBP and tetrahedral FeII units sharing a Cl atom. Theoretical calculations reveal large magnetic anisotropy for each Fe center but of different type with axial zero-field splitting parameter D of respectively −30 cm–1 and 15 cm–1. The magnetic behavior for the 1-D compound revealed canted antiferromagnetic Fe–Fe interactions (J = −6 cm–1) and SCM behavior characterized by Δ/kB = 42 K with pre-exponential factor τ0 = 2.17 × 10–10 s. It was noted that this SCM behavior was accompanied by a magnetic order leading to a weak ferromagnet (i.e., canted antiferromagnet). The preparations, crystal structures (CCDC references 2214580–2214583), spectroscopic data, magnetic behaviors, and theoretical investigations are reported.
Published: 2023

30. Spectroscopic and electrochemical study of biomimetic catecholase and phenoxazinone synthase activities of in situ complexes bearing pyrazolic ligands

Author: Mohamed El Boutaybi, Abdeslam Mouadili, Adyl Oussaid, Stéphane Mazières, Rachid Touzani, Zahra Bahari, Faculté Polydisciplinaire de Taza, Université Sidi Mohamed Ben Abdellah - Fès [Université de Taza] (USMBA), Interactions moléculaires et réactivité chimique et photochimique (IMRCP), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), P3R - Polymères de Précision par Procédés Radicalaires (P3R), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT), Faculté Pluridisciplinaire de Nador, Laboratoire de Chimie Appliquée et Environnement | Laboratory of Applied and Environmental Chemistry [Université Mohammed Premier Oujda] (LCAE), and Université Mohammed Premier [Oujda]
Subjects: [CHIM]Chemical Sciences, General Chemistry
Abstract: International audience
Published: 2023

31. On the in situ 3D electrostatic directed assembly of CdSe/CdZnS colloidal quantum nanoplatelets towards display applications

Author: Clyde Midelet, Gaëtan Petit, Simon Raffy, Yannick Hallez, Stéphanie Mendes Marinho, Marc Pousthomis, Michele D'Amico, François Guérin, Etienne Palleau, Laurence Ressier, Laboratoire de physique et chimie des nano-objets (LPCNO), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Nexdot, Laboratoire de Génie Chimique (LGC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), and Université de Toulouse (UT)
Subjects: Biomaterials, Colloid and Surface Chemistry, Displays, Nanoxerography, Microfluidics, [CHIM]Chemical Sciences, Directed assembly, Quantum nanoplatelets, In situ optical characterizations, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials
Abstract: International audience; Hypothesis: Due to their unique quantum yield and photostability performances, quantum nanoplatelets are very promising building blocks for future generations of displays. The directed assembly of such colloidal nano-objects in the shape of micro-pixels is thus the next mandatory step to reach this goal. Selectively trapping them on electrostatically charged patterns by nanoxerography could be a versatile and appealing strategy but requires a full understanding of the assembly mechanisms in order to make the most of their integration.Experiments: We propose an experimental platform based on a smart resealable microfluidic chip coupled to an inverted optical fluorescence microscope and a high-speed camera for in situ access of such assembly mechanisms, using CdSe/CdZnS quantum nanoplatelets as model nano-objects. The photoluminescence signal of the nanoplatelet patterns is thus recorded in real time during their assembly and data extracted after image processing.Findings: The coupling of experimental results and numerical simulations evidences the main role of advection at the origin of this directed nanoparticle trapping. Deep understanding of the involved mechanisms and tuning of experimental parameters allow to make high resolution quantum nanoplatelet based micro-pixels with a fine control of their lateral and vertical dimensions.
Published: 2023

32. Assemblies of poly(N-vinyl-2-pyrrolidone)-based double hydrophilic block copolymers triggered by lanthanide ions: characterization and evaluation of their properties as MRI contrast agents

Author: Marjorie Yon, Laure Gibot, Stéphane Gineste, Pascale Laborie, Christian Bijani, Christophe Mingotaud, Olivier Coutelier, Franck Desmoulin, Carine Pestourie, Mathias Destarac, Diana Ciuculescu-Pradines, Jean-Daniel Marty, Interactions moléculaires et réactivité chimique et photochimique (IMRCP), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), IDeAS - Interfaces Dynamiques et Assemblages Stimulables (IDeAS), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT), Laboratoire de chimie de coordination (LCC), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), P3R - Polymères de Précision par Procédés Radicalaires (P3R), Toulouse Neuro Imaging Center (ToNIC), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Centre Régional d'Exploration Fonctionnelle et Ressources Expérimentales (CREFRE), and Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)
Subjects: [CHIM]Chemical Sciences, General Materials Science
Abstract: International audience; Because of the formation of specific antibodies to poly(ethylene glycol) (PEG) leading to life-threatening side effects, there is an increasing need to develop alternatives to treatments and diagnostic methods based on PEGylated copolymers. Block copolymers comprising a poly(N-vinyl-2-pyrrolidone) (PVP) segment can be used for the design of such vectors without any PEG block. As an example, a poly(acrylic acid)-block-poly(N-vinyl-2-pyrrolidone) (PAA-b-PVP) copolymer with controlled composition and molar mass is synthesized by reversible addition-fragmentation chain transfer (RAFT) polymerization. Mixing this copolymer with lanthanide cations (Gd3+, Eu3+, Y3+) leads to the formation of hybrid polyion complexes with increased stability, preventing the lanthanide cytotoxicity and in vitro cell penetration. These new nanocarriers exhibit enhanced T1 MRI contrast, when intravenously administered into mice. No leaching of gadolinium ions is detected from such hybrid complexes.
Published: 2023

33. Iridium(<scp>i</scp>) complexes with bidentate NHC ligands as catalysts for dehydrogenative directed C–H silylation

Author: Romane Manguin, María Galiana-Cameo, Tanakorn Kittikool, Cécile Barthes, Jompol Thongpaen, Etienne Bancal, Sonia Mallet-Ladeira, Sirilata Yotphan, Ricardo Castarlenas, Marc Mauduit, Jean-Baptiste Sortais, Olivier Baslé, Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), University of Zaragoza - Universidad de Zaragoza [Zaragoza], Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), and Mahidol University [Bangkok]
Subjects: Materials Chemistry, Metals and Alloys, Ceramics and Composites, [CHIM]Chemical Sciences, General Chemistry, Catalysis, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials
Abstract: International audience; A series of (NHC)(cod)Ir(I) complexes bearing NHC-carboxylate ligands were efficiently synthesized and fully characterized. Their solid-state structures confirmed the bidentate coordination mode of these LX-type NHC ligands. These unprecedented iridium(I) complexes demonstrated efficient catalytic activities in dehydrogenative directed C-H silylation of arenes, and allowed for excellent ortho-selectivity control with aromatic silylating agents.
Published: 2023

34. Global Observing System Experiments within the Météo-France 4D-Var Data Assimilation System

Author: Chambon, P., Mahfouf, J.-F., Audouin, O., Birman, C., Fourrié, N., Loo, C., Martet, M., Moll, P., Payan, C., Pourret, V., Raspaud, D., Centre national de recherches météorologiques (CNRM), Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire Midi-Pyrénées (OMP), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Centre National de la Recherche Scientifique (CNRS)
Subjects: [SDU.OCEAN]Sciences of the Universe [physics]/Ocean, Atmosphere, Atmospheric Science
Abstract: Observing system experiments were undertaken within the 4D-Var data assimilation of the Météo-France global numerical weather prediction (NWP) model. A 6-month period was chosen (October 2019–March 2020) where 40 million observations per day were assimilated. The importance of in situ observations provided by aircraft, radiosondes, and surface weather stations, despite their small fractional amount (7%), has been confirmed particularly in the Northern Hemisphere. Moreover, the largest impact over Europe in terms of root-mean-square error (RMSE) scores comes from surface observations. Satellite data play a dominant role over tropical regions and the Southern Hemisphere. Microwave radiances have a more pronounced impact on the long range and on the humidity field than infrared radiances, despite being less numerous (10% versus 80%). Bending angles impact significantly the quality of the upper-troposphere–lower-stratosphere temperature of the tropics and Southern Hemisphere. Atmospheric motion vectors (AMVs) are beneficial in wind forecasts at low and high levels in the tropics and the Southern Hemisphere, but also in the humidity field. Such impacts are only significant during the first 48 h of the forecasts. Scatterometer winds have an impact restricted to low levels that is kept at longer ranges. A comparison with forecast sensitivity–observation impact studies over a 3-month period using the same measure of short-range (24-h) forecast errors reveals that the ranking between the major observing systems is kept between these two ways of measuring observation impact in NWP. From our conclusions, recommendations are provided on possible evolutions of the global observing system for NWP.
Published: 2023

35. Evidence of symmetry breaking in a Gd2 di-nuclear molecular polymer

Author: Thilini Ekanayaka, Tao Jiang, Emilie Delahaye, Olivier Perez, Jean-Pascal Sutter, Duy Le, Alpha T. N'Diaye, Robert Streubel, Talat S. Rahman, Peter A. Dowben, University of Nebraska–Lincoln, University of Nebraska System, University of Central Florida [Orlando] (UCF), Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de cristallographie et sciences des matériaux (CRISMAT), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Lawrence Berkeley National Laboratory [Berkeley] (LBNL), National Science Foundation, US Department of Energy (DOE), and ANR-15-CE08-0020,MHYCONIA,Synthèse ionothermale de réseaux hybrides multiferroïques(2015)
Subjects: [CHIM.POLY]Chemical Sciences/Polymers, General Physics and Astronomy, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry
Abstract: International audience; A chiral 3D coordination compound, [Gd2(L)2(ox)2(H2O)2], arranged around a dinuclear Gd unit has been characterized by X-ray photoemission and X-ray absorption measurements in the context of density functional theory studies. Core level photoemission of the Gd 5p multiplet splittings indicates that spin orbit coupling dominates over j–J coupling evident in the 5p core level spectra of Gd metal. Indications of spin–orbit coupling are consistent with the absence of inversion symmetry due to the ligand field. Density functional theory predicts antiferromagnet alignment of the Gd2 dimers and a band gap of the compound consistent with optical absorption.
Published: 2023

36. Pyridyl-benzimidazole derivatives decorated with phenylazo substituents and their low-spin iron(<scp>ii</scp>) complexes: a study of the synthesis, structure and photoisomerization

Author: Jakub Orvoš, Róbert Fischer, Barbora Brachňaková, Ján Pavlik, Ján Moncoľ, Alexandra Šagátová, Marek Fronc, Jozef Kožíšek, Lucie Routaboul, Azzedine Bousseksou, Ivan Šalitroš, Slovak University of Technology in Bratislava, Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Palacky University Olomouc, and Brno University of Technology [Brno] (BUT)
Subjects: [CHIM.ORGA]Chemical Sciences/Organic chemistry, Materials Chemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, General Chemistry, Catalysis
Abstract: International audience; A series of phenylazo-substituted derivatives of pyridyl-benzimidazoles L1–L5 has been synthesized via a modified Mills reaction and their structural, spectral and photoswitching properties were investigated. NMR spectroscopy and single-crystal X-ray diffraction analysis of the desired compounds confirmed their E conformation. The light-induced E ↔ Z (also called trans ↔ cis) isomerization was monitored using UV-VIS and 1H NMR spectroscopy that revealed a reversible photochromic behavior governed by first-order kinetics. State-of-the-art meta-dynamics simulations (iMTD-GC) and ab initio calculations (CASSCF-NEVPT2 and STEOM-DLPNO-CCSD) made the analysis of the electronic structures of ligands possible, which helped to explain the bland E-to-Z conversion of L1 and pronounced switching of L2–L5 ligands. Furthermore, the computational studies identified the active wavelengths of E-to-Z conversion and allowed assessing the mechanisms of photoisomerization. Additionally, ligands L1 and L2 were used for the preparation of four ferrous coordination compounds C1–C4 in which the structural and magnetic investigations confirmed the permanent low-spin state and diamagnetic behavior in the solid state. On the other hand, dissolved compounds C1 and C2 are high-spin at room temperature and their blue light irradiation causes the decomplexation instead of the desired E-to-Z isomerization.
Published: 2023

37. Majorization-Minimization for Sparse Nonnegative Matrix Factorization With the $\beta$-Divergence

Author: Arthur Marmin, José Henrique de Morais Goulart, Cédric Févotte, Aix Marseille Université (AMU), Signal et Communications (IRIT-SC), Institut de recherche en informatique de Toulouse (IRIT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Ecole Nationale Supérieure d'Electrotechnique, d'Electronique, d'Informatique, d'Hydraulique et de Télécommunications (ENSEEIHT), Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT), and Centre National de la Recherche Scientifique (CNRS)
Subjects: Computer Science - Machine Learning, [INFO.INFO-TS]Computer Science [cs]/Signal and Image Processing, [STAT.ML]Statistics [stat]/Machine Learning [stat.ML], Signal Processing, Electrical and Electronic Engineering, Mathematics - Optimization and Control
Abstract: This article introduces new multiplicative updates for nonnegative matrix factorization with the $\beta$-divergence and sparse regularization of one of the two factors (say, the activation matrix). It is well known that the norm of the other factor (the dictionary matrix) needs to be controlled in order to avoid an ill-posed formulation. Standard practice consists in constraining the columns of the dictionary to have unit norm, which leads to a nontrivial optimization problem. Our approach leverages a reparametrization of the original problem into the optimization of an equivalent scale-invariant objective function. From there, we derive block-descent majorization-minimization algorithms that result in simple multiplicative updates for either $\ell_{1}$-regularization or the more "aggressive" log-regularization. In contrast with other state-of-the-art methods, our algorithms are universal in the sense that they can be applied to any $\beta$-divergence (i.e., any value of $\beta$) and that they come with convergence guarantees. We report numerical comparisons with existing heuristic and Lagrangian methods using various datasets: face images, an audio spectrogram, hyperspectral data, and song play counts. We show that our methods obtain solutions of similar quality at convergence (similar objective values) but with significantly reduced CPU times.
Published: 2023

38. Steering self-organisation through confinement

Author: Araújo, Nuno A.M., Janssen, Liesbeth M.C., Barois, Thomas, Boffetta, Guido, Cohen, Itai, Corbetta, Alessandro, Dauchot, Olivier, Dijkstra, Marjolein, Durham, William M., Dussutour, Audrey, Garnier, Simon, Gelderblom, Hanneke, Golestanian, Ramin, Isa, Lucio, Koenderink, Gijsje H., Löwen, Hartmut, Metzler, Ralf, Polin, Marco, Royall, C. Patrick, Šarić, Anđela, Sengupta, Anupam, Sykes, Cécile, Trianni, Vito, Tuval, Idan, Vogel, Nicolas, Yeomans, Julia M., Zuriguel, Iker, Marin, Alvaro, Volpe, Giorgio, Sub Soft Condensed Matter, Soft Condensed Matter and Biophysics, Sub Soft Condensed Matter, Soft Condensed Matter and Biophysics, MESA+ Institute, Physics of Fluids, Universidade de Lisboa, Eindhoven University of Technology [Eindhoven] (TU/e), Laboratoire Ondes et Matière d'Aquitaine (LOMA), Université de Bordeaux (UB)-Centre National de la Recherche Scientifique (CNRS), Università degli studi di Torino = University of Turin (UNITO), Cornell University [New York], Laboratory of Atomic and Solid State Physics [Ithaca] (LASSP), Gulliver (UMR 7083), Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Utrecht University [Utrecht], University of Sheffield [Sheffield], Centre de Recherches sur la Cognition Animale - UMR5169 (CRCA), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Centre de Biologie Intégrative (CBI), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT), New Jersey Institute of Technology [Newark] (NJIT), Max Planck Institute for Dynamics and Self-Organization (MPIDS), Max-Planck-Gesellschaft, Rudolf Peierls Centre for Theoretical Physics, University of Oxford, Department of Materials [ETH Zürich] (D-MATL), Eidgenössische Technische Hochschule - Swiss Federal Institute of Technology [Zürich] (ETH Zürich), Kavli Institute of Nanosciences [Delft] (KI-NANO), Delft University of Technology (TU Delft), Heinrich Heine Universität Düsseldorf = Heinrich Heine University [Düsseldorf], University of Potsdam = Universität Potsdam, Institut Mediterrani d'Estudis Avancats (IMEDEA), Consejo Superior de Investigaciones Científicas [Madrid] (CSIC)-Universidad de las Islas Baleares (UIB), Institute of Science and Technology [Klosterneuburg, Austria] (IST Austria), University of Luxembourg [Luxembourg], Matière Cellulaire Active, Laboratoire de physique de l'ENS - ENS Paris (LPENS), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité)-Département de Physique de l'ENS-PSL, École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité)-Département de Physique de l'ENS-PSL, Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL), Institute of Cognitive Sciences and Technologies, National Research Council of Italy (CNR) (ISTC), Universidad de Navarra [Pamplona] (UNAV), University of Twente, Department of Chemistry [University College of London], University College of London [London] (UCL), ANR-18-CE33-0006,MSR,Machines Morpho-fonctionelles en Essaim(2018), ANR-14-CE09-0006,Actin2Nucleus,Connexion mécanique entre le cytosquelette d'actine et le noyau(2014), ANR-12-BSV5-0014,Contract,Nouveaux systèmes biomimétiques pour étudier la contractilité acto-myosine cellulaire(2012), European Project: 884902,SoftML, European Project: 802960,NEPA, European Project: 955910,PHYMOT, and European Project: 678573,H2020,ERC-2015-STG,NanoPacks(2016)
Subjects: Pattern-formation, Physics - Physics and Society, Chemistry(all), [SDV]Life Sciences [q-bio], [PHYS.PHYS.PHYS-BIO-PH]Physics [physics]/Physics [physics]/Biological Physics [physics.bio-ph], Collective behavior, FOS: Physical sciences, Physics and Society (physics.soc-ph), General Chemistry, Condensed Matter - Soft Condensed Matter, Condensed Matter Physics, Nonlinear Sciences - Adaptation and Self-Organizing Systems, Particles, Biological Physics (physics.bio-ph), Information, Soft Condensed Matter (cond-mat.soft), Physics - Biological Physics, [PHYS.COND.CM-SCM]Physics [physics]/Condensed Matter [cond-mat]/Soft Condensed Matter [cond-mat.soft], Adaptation and Self-Organizing Systems (nlin.AO)
Abstract: Self-organisation is the spontaneous emergence of spatio-temporal structures and patterns from the interaction of smaller individual units. Examples are found across many scales in very different systems and scientific disciplines, from physics, materials science and robotics to biology, geophysics andastronomy. Recent research has highlighted how self-organisation can be both mediated and controlled by confinement. Confinement is an action over a system that limits its units’ translational and rotational degrees of freedom, thus also influencing the system’s phase space probability density; it can functionas either a catalyst or inhibitor of self-organisation. Confinement can then become a means to actively steer the emergence or suppression of collective phenomena in space and time. Here, to provide a common framework and perspective for future research, we examine the role of confinement in the self-organisation of soft-matter systems and identify overarching scientific challenges that need to be addressed to harness its full scientific and technological potential in soft matter and related fields.By drawing analogies with other disciplines, this framework will accelerate a common deeper understanding of self-organisation and trigger the development of innovative strategies to steer it using confinement, with impact on, e.g., the design of smarter materials, tissue engineering for biomedicineand in guiding active matter.
Published: 2023

39. Self-assembly of s-indacene-tetrone on Cu(111): molecular trapping and patterning of Cu adatoms

Author: Nataliya Kalashnyk, Adam Hassan Denawi, Frédéric Dumur, Didier Gigmes, Xavier Bouju, Sylvain Clair, Institut des Matériaux, de Microélectronique et des Nanosciences de Provence (IM2NP), Aix Marseille Université (AMU)-Université de Toulon (UTLN)-Centre National de la Recherche Scientifique (CNRS), Groupe NanoSciences (CEMES-GNS), Centre d'élaboration de matériaux et d'études structurales (CEMES), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie Radicalaire (ICR), and Aix Marseille Université (AMU)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: General Physics and Astronomy, [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph], Physical and Theoretical Chemistry
Abstract: International audience; The supramolecular self-assembly of s-indacene-1,3,5,7(2H,6H)-tetrone on the Cu(111) surface was investigated under ultrahigh vacuum by room-temperature scanning tunneling microscopy supported by theoretical modelling based on density functional theory. In total, six different phases were found, driven by hydrogen bonding, metal ligand coordination or covalent coupling. Host–guest interactions allowed for the accommodation of molecular or metal clusters inside the open nanoporous patterns. In one phase, molecular trapping was stochastically observed inside the large periodic nanopores created inside the supramolecular network. The three metal–organic networks observed resulted in the creation of different kinds of regular arrays of isolated metal adatoms or adatom clusters with a lattice period larger than 1 nm.
Published: 2023

40. Highly dispersed Rh single atoms over graphitic carbon nitride as a robust catalyst for the hydroformylation reaction

Author: Lole Jurado, Jerome Esvan, Ligia A. Luque-Álvarez, Luis F. Bobadilla, José A. Odriozola, Sergio Posada-Pérez, Albert Poater, Aleix Comas-Vives, M. Rosa Axet, Institut de chimie et procédés pour l'énergie, l'environnement et la santé (ICPEES), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Centre interuniversitaire de recherche et d'ingenierie des matériaux (CIRIMAT), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), Instituto de Ciencia de Materiales de Sevilla (ICMSE), Universidad de Sevilla / University of Sevilla-Consejo Superior de Investigaciones Científicas [Madrid] (CSIC), Institut de Química Computacional i Catàlisi and Departament de Química, Universitat de Girona (IQCC), Universitat de Girona (UdG), Vienna University of Technology (TU Wien), Universitat Autònoma de Barcelona (UAB), Laboratoire de chimie de coordination (LCC), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [CHIM.ORGA]Chemical Sciences/Organic chemistry, [CHIM.CATA]Chemical Sciences/Catalysis, Catalysis
Abstract: International audience; Rhodium-catalysed hydroformylation, effective tool in bulk and fine-chemical synthesis, predominantly uses soluble metal complexes. For that reason, the metal leaching and the catalyst recycling are still the major drawbacks of this process. Single-atom catalysts have emerged as a powerful tool to combine the advantages of both homogeneous and heterogeneous catalysts. Since using an appropriate support material is key to create stable, finely dispersed, single-atom catalysts, here we show that Rh atoms anchored on graphitic carbon nitride are robust catalysts for the hydroformylation reaction of styrene.
Published: 2023

41. Unveiling the reactivity of epoxides in carbonated epoxidized soybean oil and application in the stepwise synthesis of hybrid poly(hydroxyurethane) thermosets

Author: P. Helbling, F. Hermant, M. Petit, T. Tassaing, T. Vidil, H. Cramail, Saint-Gobain Recherche (SGR), Saint-Gobain, Team 2 LCPO : Biopolymers & Bio-sourced Polymers, Laboratoire de Chimie des Polymères Organiques (LCPO), Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de l'intégration, du matériau au système (IMS), Université Sciences et Technologies - Bordeaux 1 (UB)-Institut Polytechnique de Bordeaux-Centre National de la Recherche Scientifique (CNRS), Institut des Sciences Moléculaires (ISM), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1 (UB)-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Fédération de recherche INCREASE (INCREASE), Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1 (UB)-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Montesquieu - Bordeaux 4-Université Sciences et Technologies - Bordeaux 1 (UB)-École Nationale Supérieure de Chimie et de Physique de Bordeaux (ENSCPB)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-LIttoral ENvironnement et Sociétés (LIENSs), La Rochelle Université (ULR)-Centre National de la Recherche Scientifique (CNRS)-La Rochelle Université (ULR)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie des Milieux et Matériaux de Poitiers (IC2MP), Université de Poitiers-Institut national des sciences de l'Univers (INSU - CNRS)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Poitiers-Institut national des sciences de l'Univers (INSU - CNRS)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut des Sciences Chimiques de Rennes (ISCR), Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Rennes (UR)-Institut National des Sciences Appliquées - Rennes (INSA Rennes), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Ecole Nationale Supérieure de Chimie de Rennes (ENSCR)-Centre National de la Recherche Scientifique (CNRS)-Laboratoire de Chimie des Polymères Organiques (LCPO), Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Centre National de la Recherche Scientifique (CNRS)-Laboratoire de Génie Chimique (LGC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Unité de recherche sur les Biopolymères, Interactions Assemblages (BIA), Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Centre de recherche sur l'intégration économique et financière (CRIEF), and Université de Poitiers-Université de Poitiers
Subjects: Poly(hydroxyurethane) (PHU), [CHIM.POLY]Chemical Sciences/Polymers, Polymers and Plastics, Organic Chemistry, Bioengineering, Biosourced resin, Biochemistry, Carbonated soybean oil (CSBO)
Abstract: International audience; In this work, the crosslinking reaction of partially carbonated epoxidized soybean oils with different diamines was investigated. To this end, a series of carbonated soybean oils (CSBO), with a carbonation ratio ranging from 45% (CSBO45) to 98% (CSBO98) were synthesized by CO2 carbonation of epoxidized soybean oil (ESBO). The relative aminolysis rate of the carbonate and epoxide functions of CSBO45, and also of the esters of the triglyceride skeleton, was monitored through an unprecedented combination of in situ infrared and Raman spectroscopy at various temperatures T (60 °C ≤ T ≤ 150 °C). Interestingly, two regimes are identified: (i) for T < 100 °C, a PHU regime, during which all the carbonate functions of CSBO45 react to provide an uncrosslinked PHU prepolymer (viscous liquid), (ii) for T ≥ 100 °C, a hybrid regime, during which the epoxide functions react to provide a hybrid thermosetting polymer (elastic solid). For the first time, we report the “conversion vs. time” plots for the aminolysis of epoxide in ESBO and partially carbonated ESBO. They indicate that the initiation of the reaction is thermally delayed as compared to the aminolysis of the corresponding carbonates. Surprisingly, the sol–gel transition of CSBO45 is correlated to the initiation of epoxide aminolysis, a counterintuitive conclusion given that ESBO cannot be crosslinked by a diamine under the same conditions. These results suggest that the combination of reactive carbonates with sluggish epoxides results in a decrease of undesirable side reactions such as ester aminolysis and intramolecular cyclization. Finally, general guidelines can be recommended for the stepwise synthesis of triglyceride-based hybrid poly(hydroxyurethane) thermosets.
Published: 2023

42. Hybrid Control of Self-Oscillating Resonant Converters With Three-Level Input

Author: Nicola Zaupa, Carlos Olalla, Isabelle Queinnec, Luis Martinez-Salamero, Luca Zaccarian, Équipe Méthodes et Algorithmes en Commande (LAAS-MAC), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Université Toulouse III - Paul Sabatier (UT3), Universitat Rovira i Virgili, Dipartimento di Ingegneria Industriale [Trento], University of Trento [Trento], Spanish Ministry of Science and Innovation (Grant Number: PID2019-111443RB-100 and PID2020-120151RB-I00), MUR through PRIN Grant DOCEAT (Grant Number: 2020RTWES4), and ANR-18-CE40-0010,HANDY,Systèmes Dynamiques Hybrides et en Réseau(2018)
Subjects: Control and Optimization, Control and Systems Engineering, Power electronics, [SPI.NRJ]Engineering Sciences [physics]/Electric power, Stability of hybrid systems, Lyapunov methods, [SPI.AUTO]Engineering Sciences [physics]/Automatic
Abstract: International audience; We propose a hybrid feedback law inducing self-oscillating behavior in second-order resonant converters. With our controller, the converter switches at the resonant frequency of its tank, without the need of external oscillators. In addition, the output amplitude can be adjusted by a reference signal ranging from zero to π /2. The amplitude modulation is then performed while maintaining an approximately constant switching frequency. Theoretical results show uniqueness and almost global asymptotic stability of a nontrivial hybrid limit cycle. Experimental results show that a circuit implementing the new controller successfully matches the desirable simulated behavior.
Published: 2023

43. Interpreting Deep Representations of Phonetic Features via Neuro-Based Concept Detector: Application to Speech Disorders Due to Head and Neck Cancer

Author: Sondes Abderrazek, Corinne Fredouille, Alain Ghio, Muriel Lalain, Christine Meunier, Virginie Woisard, Laboratoire Informatique d'Avignon (LIA), Avignon Université (AU)-Centre d'Enseignement et de Recherche en Informatique - CERI, Avignon Université (AU), Laboratoire Parole et Langage (LPL), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS), Centre Hospitalier Universitaire de Toulouse (CHU Toulouse), Laboratoire de NeuroPsychoLinguistique (LNPL), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Toulouse Mind & Brain Institut (TMBI), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT), and ANR-18-CE45-0008,RUGBI,Recherche d'unités linguistiques pertinentes pour améliorer la mesure de l'intelligibilité de la parole altérée par des troubles de production pathologique(2018)
Subjects: Speech disorders, Phonetic features, Computational Mathematics, Deep Learning, Head and Neck Cancers, Acoustics and Ultrasonics, Computer Science (miscellaneous), Interpretability, [INFO]Computer Science [cs], Electrical and Electronic Engineering, Intelligibility, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI]
Abstract: International audience; The popularity of Deep Neural Networks (DNNs) is growing significantly, and so is the interest in gaining a better understanding of their functioning. In this work, it is even more interesting to reveal the behavior of these blackboxes since we are involved in a clinical context. To this end, we propose a general analytic framework, named Neuro-based Concept Detector (NCD), for interpreting deep representations of a DNN. Based on the activation patterns of the hidden neurons, this framework highlights the capacity of neurons to detect a specific concept related to the final task. The key strength of our framework is that it provides an interpretability tool for any type of DNN performing a classification task regardless of the application field. In this paper, we evaluate this framework on a Convolutional Neural Network (CNN) trained for the task of French phone classification. This choice was guided by the final objective of a long-term research project, which aims to identify the linguistic units best contributing to the maintenance or loss of intelligibility in the context of speech disorders. Through NCD, we demonstrate the emergence of phonetic features in the classification layers of the CNN-based model, while applied on healthy speech, a concept with a great interest in the field of clinical phonetics. Indeed, we further show that these interesting findings shed light on the characteristics of speech disorders in terms of altered phonetic features and provide relevant information for clinical practice, notably, patients' rehabilitation and follow-up.
Published: 2023

44. Méthode MCMC plug-and-play avec a priori génératif profond

Author: Coeurdoux, Florentin, Dobigeon, Nicolas, Chainais, Pierre, Signal et Communications (IRIT-SC), Institut de recherche en informatique de Toulouse (IRIT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Centre de Recherche en Informatique, Signal et Automatique de Lille - UMR 9189 (CRIStAL), Centrale Lille-Université de Lille-Centre National de la Recherche Scientifique (CNRS), ANR-19-P3IA-0004,ANITI,Artificial and Natural Intelligence Toulouse Institute(2019), and ANR-20-CHIA-0031,SHERLOCK,Inférence rapide et contrôle de l'incertitude: applications aux observations astrophysiques.(2020)
Subjects: [STAT.ML]Statistics [stat]/Machine Learning [stat.ML], [INFO.INFO-TS]Computer Science [cs]/Signal and Image Processing, [INFO.INFO-CV]Computer Science [cs]/Computer Vision and Pattern Recognition [cs.CV]
Abstract: International audience; Plug-and-Play (PnP) methods are a class of iterative algorithms for inverse problems solving in which regularization is provided by a generic denoiser. Although producing very good results, these PnP optimization methods produce only point estimators and not a complete characterization of the posterior distribution. We propose a new family of stochastic PnP methods by exploiting a Gibbs sampling algorithm coupled with a generative neural network. In addition to a point estimator, the proposed approach provides confidence intervals for a moderate computational cost. The efficiency of the proposed samplers is evaluated through simulations of image reconstruction problems. The performances of the proposed estimators compare favorably with those of the most recent optimization and MCMC algorithms.; Les méthodes Plug-and-Play (PnP) forment une classe d'algorithmes itératifs pour la résolution de problèmes inverses dans lesquels la régularisation est assurée par le recours à un débruiteur générique. Bien que produisant de très bons résultats, ces méthodes d'optimisation PnP ne produisent souvent que des estimateurs ponctuels et non une caractérisation complète de la distribution a posteriori. Nous proposons une nouvelle famille de méthodes PnP stochastiques en exploitant un algorithme d'échantillonnage de Gibbs couplé à un réseau de neurones génératif. En plus d'un estimateur ponctuel, l'approche proposée fournit des intervalles de confiance pour un coût de calcul très modéré. L'efficacité des échantillonneurs proposés est évaluée grâce à des simulations de problèmes de reconstruction d'image. Les performances des estimateurs proposés se comparent favorablement à celles des algorithmes d'optimisation et MCMC les plus récents.
Published: 2023

45. Non-identifiability visualisation algorithms

Author: Munier, Nathanaël, Soubies, Emmanuel, Weiss, Pierre, Institut de Mathématiques de Toulouse UMR5219 (IMT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Centre de Biologie Intégrative (CBI), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Signal et Communications (IRIT-SC), Institut de recherche en informatique de Toulouse (IRIT), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Groupe de Recherche et d'Etudes de Traitement du Signal et des Images, ANR-21-CE48-0008,MICROBLIND,Problèmes inverses aveugles et microscopie optique(2021), and ANR-11-LABX-0040,CIMI,Centre International de Mathématiques et d'Informatique (de Toulouse)(2011)
Subjects: Problème inverse, [INFO.INFO-TI]Computer Science [cs]/Image Processing [eess.IV], Identifiabilité, [INFO]Computer Science [cs], [INFO.INFO-CG]Computer Science [cs]/Computational Geometry [cs.CG], [SPI.SIGNAL]Engineering Sciences [physics]/Signal and Image processing
Abstract: International audience; The identification of a set of parameters x from observed data y is often reduced to the resolution of a problem of the type f(x) = y, where f is a continuous application. This equation appears in domains such as (blind) inverse problems, data assimilation, or optimal control. When the solution is not unique, it may be important to inform the user about the set of plausible solutions. We propose here an algorithm to locally describe a set of solutions of this equation. It is essentially based on automatic differentiation and on a local parameterization of the solution manifold. We illustrate the interest of this approach on two toy examples.; L'identification d'un ensemble de paramètres x à partir de données observées y est souvent réduite à la résolution d'un problème du type f(x) = y, où f est une application continue. Cette équation apparaît dans des domaines tels que les problèmes inverses (aveugles), l'assimilation de données ou encore le contrôle optimal. Lorsque la solution n'est pas unique, il peut être important d'en informer l'utilisateur et de le renseigner sur l'ensemble des solutions plausibles. Nous proposons ici un algorithme permettant de décrire localement un ensemble de solutions de cette équation. Il repose essentiellement sur la différentiation automatique et sur une paramétrisation locale de la variété des solutions. Nous illustrons l'intérêt de cette approche sur deux exemples jouets.
Published: 2023

46. Combined Importance Sampling and Separable Monte Carlo: Analytical Variance Estimator and applications to Structural Reliability

Author: Capasso, Gabriele, Gogu, Christian, Bes, Christian, Navarro, Jean-Philippe, Kempeneers, Martin, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT), Airbus Operation S.A.S., and Airbus [France]
Subjects: sampling methods, [SPI]Engineering Sciences [physics], importance sampling, separable Monte Carlo, [MATH.MATH-ST]Mathematics [math]/Statistics [math.ST], separable limit state, analytical variance estimator, reliability analysis, Monte Carlo methods, structural reliability, reliability analysis structural reliability separable limit state Monte Carlo methods separable Monte Carlo importance sampling sampling methods analytical variance estimator
Abstract: International audience; This paper considers reliability analysis problems where the limit state function, characterizing the failure domain, can be expressed in terms of two independent components: response and capacity. An approach called Separable Importance Sampling has been proposed in the literature as an extension of Importance Sampling, allowing improved sampling efficiency due to separable sampling of response and capacity. In this paper we derive a new analytical variance estimator for the probability of failure estimated by Separable Importance Sampling, allowing to analytically determine the number of samples required to reach a given coefficient of variation on the probability of failure. Numerical investigations have been conducted on two benchmark reliability problems. Thanks to this variance estimator we were able to carry out a large number of numerical experiments, allowing us to provide a comprehensive analysis of situations where Separable Importance Sampling would be most beneficial.
Published: 2023

47. Tests statistiques pour l'analyse d'acquisitions hyperspectrales codées

Author: Dinh, Trung-Tin, Carfantan, Hervé, Monmayrant, Antoine, Lacroix, Simon, Institut de recherche en astrophysique et planétologie (IRAP), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire Midi-Pyrénées (OMP), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Institut de Recherche pour le Développement (IRD)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Centre National de la Recherche Scientifique (CNRS), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), and GRETSI
Subjects: [INFO.INFO-TS]Computer Science [cs]/Signal and Image Processing, [PHYS.PHYS.PHYS-DATA-AN]Physics [physics]/Physics [physics]/Data Analysis, Statistics and Probability [physics.data-an]
Abstract: Co-designed and programmable hyperspectral imagers, based on computational imaging, can greatly reduce theacquisition time of hyperspectral scenes. They rely on the measurement of one or a few coded images combined with a model (to compensate for the lack of data) and allow to estimate the hyperspectral scene while reducing the amount of data and the acquisition time by an order of magnitude or more. The adequacy of the model to the observed scene is the sine qua none condition for an accurate estimation. Here we study a separability assumption of the scene over homogeneous regions, which is similar to accounting for intraclass variability in supervised spectral classification, and use statistical tests to verify this model from the coded data.; -Des imageurs hyperspectraux co-conçus et programmables, relevant de l'imagerie computationnelle, permettent aujourd'hui de réduire fortement le temps d'acquisition de scènes hyperspectrales. Ils reposent sur la mesure d'une ou de quelques images codées, qui associées à un modèle palliant le manque de données, permettent d'estimer toute la scène hyperspectrale en réduisant la quantité de données et le temps d'acquisition d'un ordre de grandeur ou plus. L'adéquation du modèle à la scène observée est la condition sine qua none d'une estimation fidèle. Nous proposons ici d'étudier un modèle de séparabilité de la scène sur des régions homogènes, similaire à la prise en compte de la variabilité intraclasse en classification spectrale supervisée, et utilisons des tests statistiques pour vérifier ce modèle à partir des données codées.
Published: 2023

48. Evidence of dislocation loop preferential nucleation in irradiated aluminum under stress

Author: D. Da Fonseca, F. Mompiou, T. Jourdan, J.-P. Crocombette, A. Chartier, F. Onimus, Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, Physique de la Plasticité et Métallurgie (CEMES-PPM), Centre d'élaboration de matériaux et d'études structurales (CEMES), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Frenkel pair accumulation, in-situ straining irradiation, Mechanics of Materials, Mechanical Engineering, dislocation loop, object kinetic Monte-Carlo, Metals and Alloys, General Materials Science, Condensed Matter Physics, irradiation creep, [SPI.MAT]Engineering Sciences [physics]/Materials
Abstract: International audience; To explain irradiation creep, several mechanisms have been proposed. Some are based on the effect of stress on either nucleation or growth of dislocation loops. To investigate these mechanisms in aluminum we combine in-situ transmission electron microscope irradiation under stress and two simulation approaches (object kinetic Monte-Carlo, molecular dynamics Frenkel pair accumulation). We observe the selectivity of Frank loop variants under electron irradiation and applied stress. When the stress is turned on after loop formation, there is no loop variant selectivity, suggesting the absence of preferential absorption on already formed loops. Object kinetic Monte-Carlo simulations, including the effect of stress on the diffusion of point defects, show no growth rate difference between loop variants. Frenkel pair accumulation simulations exhibit variant selectivity of nucleated loops. This shows that loop selectivity is due to preferential nucleation of well oriented loops under stress and not to differential growth of loops.
Published: 2023

49. Lessons for Interactive Theorem Proving Researchers from a Survey of Coq Users

Author: de Almeida Borges, Ana, Artís, Annalí, Falleri, Jean-Rémy, Gallego Arias, Emilio Jesús, Martin-Dorel, Érik, Palmskog, Karl, Serebrenik, Alexander, Zimmermann, Théo, University of Barcelona, Ifo Institute, Laboratoire Bordelais de Recherche en Informatique (LaBRI), Université de Bordeaux (UB)-École Nationale Supérieure d'Électronique, Informatique et Radiocommunications de Bordeaux (ENSEIRB)-Centre National de la Recherche Scientifique (CNRS), Institut Universitaire de France (IUF), Ministère de l'Education nationale, de l’Enseignement supérieur et de la Recherche (M.E.N.E.S.R.), Les assistants à la démonstration au cœur du raisonnement mathématique (PICUBE), Inria de Paris, Institut National de Recherche en Informatique et en Automatique (Inria)-Institut National de Recherche en Informatique et en Automatique (Inria)-Institut de Recherche en Informatique Fondamentale (IRIF (UMR_8243)), Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Assistance à la Certification d’Applications DIstribuées et Embarquées (IRIT-ACADIE), Institut de recherche en informatique de Toulouse (IRIT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Toulouse Mind & Brain Institut (TMBI), Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Université Toulouse III - Paul Sabatier (UT3), Royal Institute of Technology [Stockholm] (KTH ), Eindhoven University of Technology [Eindhoven] (TU/e), Autonomic and Critical Embedded Systems (ACES), Laboratoire Traitement et Communication de l'Information (LTCI), Institut Mines-Télécom [Paris] (IMT)-Télécom Paris-Institut Mines-Télécom [Paris] (IMT)-Télécom Paris, Département Informatique et Réseaux (INFRES), Télécom ParisTech, Institut Polytechnique de Paris (IP Paris), Adam Naumowicz, and René Thiemann
Subjects: Statistical Analysis, Coq, Community, [INFO.INFO-SE]Computer Science [cs]/Software Engineering [cs.SE], Survey
Abstract: International audience; The Coq Community Survey 2022 was an online public survey of users of the Coq proof assistant conducted during February 2022. Broadly, the survey asked about use of Coq features, user interfaces, libraries, plugins, and tools, views on renaming Coq and Coq improvements, and also demographic data such as education and experience with Coq and other proof assistants and programming languages. The survey received 466 submitted responses, making it the largest survey of users of an interactive theorem prover (ITP) so far. We present the design of the survey, a summary of key results, and analysis of answers relevant to ITP technology development and usage. In particular, we analyze user characteristics associated with adoption of tools and libraries and make comparisons to adjacent software communities. Notably, we find that experience has significant impact on Coq user behavior, including on usage of tools, libraries, and integrated development environments.
Published: 2023

50. Fiber crosslinking drives the emergence of order in a 3D dynamical network model

Author: Chassonnery, Pauline, Paupert, Jenny, Lorsignol, Anne, Sévérac, Childérick, Ousset, Marielle, Degond, Pierre, Casteilla, Louis, Peurichard, Diane, Geroscience and rejuvenation research center (RESTORE), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-EFS-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Inria de Paris, Institut National de Recherche en Informatique et en Automatique (Inria), Institut de Mathématiques de Toulouse UMR5219 (IMT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Self-organization, Architecture emergence, Biological Physics (physics.bio-ph), MSC: 92-10, 92C10, 82C22, 93A16, FOS: Physical sciences, Three dimensional mathematical modelling, Physics - Biological Physics, Extracellular matrix, Dynamical crosslinking, [PHYS.MECA.BIOM]Physics [physics]/Mechanics [physics]/Biomechanics [physics.med-ph], [MATH]Mathematics [math]
Abstract: The Extra-Cellular-Matrix (ECM) is a complex interconnected 3D network that provides structural support for the cells and tissues and defines organ architecture key for their healthy functioning. However, the intimate mechanisms by which ECM acquire their 3D architecture are still largely unknown. In this paper, we address this question by means of a 3D individual based model of interacting fibers able to spontaneously crosslink or unlink to each other and align at the crosslinks. We show that such systems are able to spontaneously generate different types of architectures. We provide a thorough analysis of the emerging structures by an exhaustive parametric analysis and the use of appropriate visualization tools and quantifiers in 3D. The most striking result is that the emergence of ordered structures can be fully explained by a single emerging variable : the proportion of crosslinks in the network. This simple variable becomes an important putative target to control and predict the structuring of biological tissues, to suggest possible new therapeutic strategies to restore tissue functions after disruption, and to help in the development of collagen-based scaffolds for tissue engineering. Moreover, the model reveals that the emergence of architecture is a spatially homogeneous process following a unique evolutionary path, and highlights the essential role of dynamical crosslinking in tissue structuring., Comment: 28 pages, 12 figures, 2 tables
Published: 2023

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