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51. Coordination and thermodynamic properties of aqueous protactinium(<scp>v</scp>) by first-principle calculations

Author: Hanna Oher, Jérémy Delafoulhouze, Eric Renault, Valérie Vallet, Rémi Maurice, 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), Laboratoire de physique subatomique et des technologies associées (SUBATECH), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-Nantes université - UFR des Sciences et des Techniques (Nantes univ - UFR ST), Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Nantes université - UFR des Sciences et des Techniques (Nantes univ - UFR ST), Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), This work was supported by the Région des Pays de la Loire (RCT-PaPAn project) and by the French National Research Agency (ANR-21-CE29-0027, LABEX CaPPA/ANR-11-LABX-0005-01 and I-SITE ULNE/ANR-16-IDEX-0004 ULNE). HPC resources from CCIPL (Centre de Calcul Intensif des Pays de la Loire) were used., ANR-21-CE29-0027,CHESS,Chimie, spectroscopie et spéciation du protactinium(2021), ANR-16-IDEX-0004,ULNE,ULNE(2016), and ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011)
Subjects: Chemical Physics (physics.chem-ph), [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Physics - Chemical Physics, FOS: Physical sciences, General Physics and Astronomy, Physical and Theoretical Chemistry
Abstract: International audience; Protactinium (Z = 91) is a very rare actinide with peculiar physico-chemical properties. Indeed, although one may naively think that it behaves similarly to either thorium or uranium by its position in the periodic table, it may in fact follow its own rules. Because of the quite small energy gap between its valence shells (in particular the 5f and 6d ones) and also the strong influence of relativistic effects on its properties, it is actually a challenging element for theoretical chemists. In this article, we combine experimental information, chemical arguments and standard first-principle calculations, complemented by implicit and explicit solvation, to revisit the stepwise complexation of aqueous protactinium(V) with sulfate and oxalate dianionic ligands (SO42- and C2O42-, respectively). From a methodological viewpoint, we notably conclude that it is necessary to at least saturate the coordination sphere of protactinium(V) to reach converged equilibrium constant values. Furthermore, in the case of single complexations (i.e. with one sulfate or oxalate ligand bound in the bidentate fashion), we show that it is necessary to maintain the coordination of one hydroxyl group, thought of in the [PaO(OH)]^3+ precursor, to obtain coherent complexation constants. Therefore, we predict that this hydroxyl group is maintained in the formation of 1:1 complexes while we confirm that it is withdrawn when coordinating three sulfate or oxalate ligands. Finally, we stress that this work is a first step toward the future use of theoretical predictions to elucidate the enigmatic chemistry of protactinium in solution.
Published: 2023
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52. Prussian blue analogues for potassium-ion batteries: insights into the electrochemical mechanisms

Author: Phuong Nam Le Pham, Romain Wernert, Maëlle Cahu, Moulay Tahar Sougrati, Giuliana Aquilanti, Patrik Johansson, Laure Monconduit, Lorenzo Stievano, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), 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), Université de Montpellier (UM), Advanced Lithium Energy Storage Systems - ALISTORE-ERI (ALISTORE-ERI), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Chalmers University of Technology [Göteborg], Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Elettra Sincrotrone Trieste, Alistore-ERI (financement de la bourse de thèse de PNLPCERIC-ERIC for providing access at synchrotron Elettra (Trieste, Italie), ANR-19-CE05-0026,TROPIC,Vers des batteries innovantes K-ion(2019), ANR-10-LABX-0076,STORE-EX,Laboratory of excellency for electrochemical energy storage(2010), and ANR-18-CE09-0012,NANOBLUE,Nanoparticules de bleu de Prusse pour le théranostic(2018)
Subjects: Renewable Energy, Sustainability and the Environment, [CHIM]Chemical Sciences, General Materials Science, [CHIM.MATE]Chemical Sciences/Material chemistry, General Chemistry
Abstract: International audience; A comprehensive description of the electrochemical mechanisms of the Prussian blue analogue (PBA) K1.67Mn0.65Fe0.35[Fe(CN)6]0.92•0.45H2O is obtained by combining several complementary ex situ and operando physicochemical characterisation techniques. This particular PBA, which shows very good electrochemical performance as a cathode material in potassium-ion batteries (PIBs), undergoes three successive redox reactions during the (de-)potassiation that are hereby identified by ex situ 57 Fe Mössbauer spectroscopy and operando Mn and Fe K-edge X-ray absorption spectroscopy. These reactions come along with notable modifications of the crystal structure, which are followed in real time by operando X-ray diffraction. The correlation of these results, interpreted with the support of chemometric methods, also reveals the limitations of this PBA, probably related to the deactivation of the Mn undergoing extensive reversible Jahn-Teller distortion during cycling as well as possible dissolution in the electrolyte. These results underline that optimisation of the chemical composition of PBAs is a crucial step towards the preparation of reliable and stable PBA-based cathodes for PIBs.
Published: 2023
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53. 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
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54. A phosphorylated zinc finger peptide bearing a gadolinium complex for zinc detection by MRI

Author: Kyangwi P. Malikidogo, Agnès Pallier, Frédéric Szeremeta, Célia S. Bonnet, Olivier Sénèque, Physiochimie des Métaux (PMB), Laboratoire de Chimie et Biologie des Métaux (LCBM - UMR 5249), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA), Centre de biophysique moléculaire (CBM), and Université d'Orléans (UO)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Inorganic Chemistry, [INFO.INFO-IM]Computer Science [cs]/Medical Imaging, [CHIM.COOR]Chemical Sciences/Coordination chemistry
Abstract: International audience; Two zinc finger peptides, namely ZFQD(Ln) and ZFQE(Ln) (Ln = Tb or Gd), with an appended Ln(3+) chelate and a phosphoserine able to coordinate the Ln(3+) ion are presented. The two peptides differ by the amino acid anchorage of the chelate, either aspartate (D) or glutamate (E). Both peptides are able to bind Zn2+ and adopt the beta beta alpha fold. Interestingly, ZFQE(Tb) shows a decrease in sensitized Tb3+ luminescence upon Zn2+ binding whereas ZFQD(Tb) does not. The luminescence change upon Zn2+ binding is attributed to a change in hydration number (q) of the Tb3+ ion due to the decoordination of the phosphoserine from the Ln(3+) ion upon Zn2+ binding and peptide folding. This process is highly sensitive to the length of the linker between the Ln chelate and the peptidic backbone. The magnetic properties of the gadolinium analogue ZFQE(Gd) were studied. An impressive relaxivity increase of 140% is observed at 60 MHz and 25 degrees C upon Zn2+ binding. These changes can be attributed to a combined increase effect of the hydration number of Gd3+ and of the rigidity of the system upon Zn2+ binding. Phantom MR images at 9.4 T show a clear signal enhancement in the presence of Zn2+. These zinc finger peptides offer a unique platform to design such Zn-responsive probes.
Published: 2023
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55. Compact CPL emitters based on a [2.2]paracyclophane scaffold: recent developments and future perspectives

Author: Simon Felder, Marie-Leonie Delcourt, Damian Contant, Rafael Rodríguez, Ludovic Favereau, Jeanne Crassous, Laurent Micouin, Erica Benedetti, Laboratoire de Chimie et de Biochimie Pharmacologiques et Toxicologiques (LCBPT - UMR 8601), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), 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), Agence Nationale de la Recherche (ANR PhotoChiraPhane), CNRS, IdEx Universite Paris Cite (pCpPhotoCat), Universite de Rennes 1, Ministere de l'Enseignement Superieur et de la Recherche, Xunta de Galicia, and ANR-19-CE07-0001,PhotoChiraPhane,Synthèse et applications de catalyseurs photoredox à chiralité planaire dérivés du [2.2]paracyclophane(2019)
Subjects: Materials Chemistry, [CHIM]Chemical Sciences, General Chemistry
Abstract: International audience; Due to their unique three-dimensional framework and intriguing electronic properties, [2.2]paracyclophanes (pCps) have been employed over the years as building blocks in materials science for the development of organic light-emitting diodes and non-linear optical systems. In addition, depending on their substitution patterns, [2.2]paracyclophanes can display planar chirality and are nowadays considered as useful scaffolds for the development of original circularly poliarized luminescence (CPL) emitters. This perspective gives an overview on the synthesis and characterization of different families of compact luminescent compounds derived from planar chiral [2.2]paracyclophanes. The chiroptical properties of these small molecules are described, with a particular focus on their ability to emit circularly polarized luminescence in solution. Some future prospects on the design and potential applications of CPL emitters derived from pCps are finally presented.
Published: 2023
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56. Cu segregation in Au–Cu nanoparticles exposed to hydrogen atmospheric pressure: how is fcc symmetry maintained?

Author: Q. Wang, A. Nassereddine, D. Loffreda, C. Ricolleau, D. Alloyeau, C. Louis, L. Delannoy, J. Nelayah, H. Guesmi, Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), 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), Université de Montpellier (UM), Laboratoire Matériaux et Phénomènes Quantiques (MPQ (UMR_7162)), Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité), Laboratoire de Chimie - UMR5182 (LC), École normale supérieure - Lyon (ENS Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Réactivité de Surface (LRS), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM ICMMM), Université Montpellier 1 (UM1)-Université Montpellier 2 - Sciences et Techniques (UM2)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and ANR-17-CE07-0031,TOTEM,Microscopie Électronique en Transmission Operando et Résolue en Temps pour la Catalyse Hétérogène(2017)
Subjects: [PHYS]Physics [physics], [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, [CHIM]Chemical Sciences, [CHIM.CATA]Chemical Sciences/Catalysis, [PHYS.COND]Physics [physics]/Condensed Matter [cond-mat], Physical and Theoretical Chemistry
Abstract: International audience; In a recent work [A. Nassereddine et al., Small 2021, 17, 2104571] we reported the atomic-scale structure and dynamics of sub-4 nm sized Au nanoparticles (NPs) supported on titania in H2 at atmospheric pressure obtained by using aberration-corrected environmental transmission electron microscopy (ETEM), density functional theory (DFT) optimizations and ab initio molecular dynamic (AIMD) simulations. Our results showed unstable Au NPs losing their face-centred cubic (fcc) symmetry (from fcc to non-fcc symmetries) and revealed the drastic effect of hydrogen adsorption. In this work, we use the same approach to study the dynamics of equiatomic Au–Cu NPs in the same range of size and the results show an enhanced structural stability upon alloying by Cu. In spite of the morphology evolution from facetted to rounded shapes, the observed Au–Cu NPs are found to keep their fcc symmetry under atmospheric hydrogen pressure. AIMD simulation evidences a Cu segregation process from the sub-surface toward the upper surface layer, and a reversed segregation of Au atoms from the surface towards the sub-surface sites. The analysis of the chemical ordering in the core shows a tendency to a local chemical ordering where Au–Cu hetero-atomic bindings are favoured. The segregating Cu seems to play a major role in reducing the fluxionality of Au–Cu NPs in H2 and thus, maintaining their fcc symmetry.
Published: 2023
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57. 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
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58. Comment on the 'Discovery of high-performance thermoelectric copper chalcogenide using modified diffusion-couple high-throughput synthesis and automated histogram analysis technique' by T. Deng, T. Xing, M. K. Brod, Y. Sheng, P. Qiu, I. Veremchuk, Q. Song, T.-R. Wei, J. Yang, G. J. Snyder, Y. Grin, L. Chen and X. Shi, Energy Environ. Sci., 2020, 13, 3041

Author: P. Lemoine, B. Raveau, P. Boullay, E. Guilmeau, 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), Institut Jean Lamour (IJL), Institut de Chimie du CNRS (INC)-Université de Lorraine (UL)-Centre National de la Recherche Scientifique (CNRS), Université de Caen Normandie (UNICAEN), Normandie Université (NU), Laboratoire de cristallographie et sciences des matériaux (CRISMAT), 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), and Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Nuclear Energy and Engineering, Renewable Energy, Sustainability and the Environment, [SDE]Environmental Sciences, [CHIM]Chemical Sciences, Environmental Chemistry, Pollution
Abstract: International audience; The recent paper by Deng et al. showed that a copper sulphide with Cu7Sn3S10 composition is a promising thermoelectric material reaching a figure of merit ZT of 0.8 at 750 K via Cl doping. However, structural reinvestigations of the Cu7Sn3S10 sample (i.e., Cu2.10Sn0.90S3) prepared in the reported conditions show that the phase of interest is not tetragonal (space group I (4) over bar 2m, a(t) = 5.4164 angstrom, c(t) = 10.832 angstrom), but crystallizes in the cubic symmetry (space group P (4) over bar 3n, a(c) = 10.832 angstrom) with a composition close to Cu22Sn10S32 similar to the results published by Pavan Kumar et al. These observations indicate that the main phase around the composition Cu7Sn3S10 is cubic, and a revision needs to be imposed for the understanding of the relationships between the structure and thermoelectric properties in this family.
Published: 2023
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59. The dialkylcarbonate route to ionic liquids: purer, safer, greener?

Author: Martin Tiano, Ryan Clark, Laetitia Bourgeois, Margarida Costa Gomes, 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 - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), and ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Subjects: Green Chemistry, Dialkyl, [CHIM]Chemical Sciences, Environmental Chemistry, Pollution, Ionic liquids
Abstract: International audience; The synthesis of ionic liquids can generate large amounts of waste and use toxic or expensive raw materials. In this short review, we focused on one of the most promising pathways to large scale environment-friendly productions of ionic liquids. The “dialkylcarbonate route” has already allowed the preparation of more than one hundred original ion pairs, avoiding the use of pollutant alkylating agents and non-sustainable anion exchange materials, in a halide-free and water-free process.
Published: 2023
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60. Cosserat Rod Modeling of Continuum Robots from Newtonian and Lagrangian Perspectives

Author: Matthias Tummers, Vincent Lebastard, Frédéric Boyer, Jocelyne Troccaz, Benoît Rosa, M. Taha Chikhaoui, Gestes Medico-chirurgicaux Assistés par Ordinateur (TIMC-GMCAO), Translational Innovation in Medicine and Complexity / Recherche Translationnelle et Innovation en Médecine et Complexité - UMR 5525 (TIMC ), VetAgro Sup - Institut national d'enseignement supérieur et de recherche en alimentation, santé animale, sciences agronomiques et de l'environnement (VAS)-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)-VetAgro Sup - Institut national d'enseignement supérieur et de recherche en alimentation, santé animale, sciences agronomiques et de l'environnement (VAS)-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), Robotique Et Vivant (LS2N - équipe ReV), Laboratoire des Sciences du Numérique de Nantes (LS2N), Institut National de Recherche en Informatique et en Automatique (Inria)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-École Centrale de Nantes (Nantes Univ - ECN), Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes université - UFR des Sciences et des Techniques (Nantes univ - UFR ST), Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Institut National de Recherche en Informatique et en Automatique (Inria)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique (IMT Atlantique), Nantes Université (Nantes Univ), Département Automatique, Productique et Informatique (IMT Atlantique - DAPI), IMT Atlantique (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), ANR-11-LABX-0004,CAMI,Gestes Médico-Chirurgicaux Assistés par Ordinateur(2011), ANR-19-P3IA-0003,MIAI,MIAI @ Grenoble Alpes(2019), ANR-20-CE33-0001,COSSEROOTS,Théorie Cosserat pour les robots élancés contrôlés en déformation(2020), ANR-10-IAHU-0002,MIX-Surg,Institut de Chirurgie Mini-Invasive guidée par l'Image(2010), and ANR-18-CE19-0012,MACROS,Robots continus multi-actionnés pour la chirugie mini-invasive(2018)
Subjects: Cosserat Beams, Flexible Robots, Control and Systems Engineering, Control, Tendon/Wire Mechanism, Modeling, [INFO.INFO-RB]Computer Science [cs]/Robotics [cs.RO], Electrical and Electronic Engineering, Learning for Soft Robots, Computer Science Applications
Abstract: International audience; Cosserat rod theory proved efficient modeling performances in robotics, especially in the context of continuum robots, in the past decade. The implementation of such theory is far from being unique and straightforward. We consider the illustrative example of multi-segment, general routing tendon actuated continuum robots in their nominal static operating regime. This paper details two main approaches based on Cosserat rod modeling, namely the Newtonian and Lagrangian approaches. We provide a walk-through guide regarding theoretical derivations and numerical implementation of both approaches, together with a proof of equivalence. This comparative study is supplemented with novel contributions and extensions of each approach and in-depth discussion of their performances and applicability, as well as highlighting their special features.
Published: 2023
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61. Diletter and triletter comma-free codes over finite alphabets

Author: Fimmel, E., Michel, C.J., Pirot, F., Sereni, J.-S., Strüngmann, L., Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, and Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Mathematics, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI]
Abstract: Contains fulltext : 292836.pdf (Publisher’s version ) (Open Access)
Published: 2023

62. 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
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63. Hierarchical superparamagnetic metal–organic framework nanovectors as anti-inflammatory nanomedicines

Author: Heng Zhao, Saad Sene, Angelika M. Mielcarek, Sylvain Miraux, Nicolas Menguy, Dris Ihiawakrim, Ovidiu Ersen, Christine Péchoux, Nathalie Guillou, Joseph Scola, Jean-Marc Grenèche, Farid Nouar, Simona Mura, Florent Carn, Florence Gazeau, Eddy Dumas, Christian Serre, Nathalie Steunou, Institut des Matériaux Poreux de Paris (IMAP ), Département de Chimie - 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)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Centre de résonance magnétique des systèmes biologiques (CRMSB), Université de Bordeaux (UB)-Centre National de la Recherche Scientifique (CNRS), Sorbonne Université (SU), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), Université de Strasbourg (UNISTRA)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Université Paris-Saclay, Génétique Animale et Biologie Intégrative (GABI), AgroParisTech-Université Paris-Saclay-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Groupe d'Etude de la Matière Condensée (GEMAC), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Centre National de la Recherche Scientifique (CNRS), Institut des Molécules et Matériaux du Mans (IMMM), Le Mans Université (UM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Galien Paris-Saclay (IGPS), Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Matière et Systèmes Complexes (MSC), and Centre National de la Recherche Scientifique (CNRS)-Université Paris Cité (UPCité)
Subjects: Biomedical Engineering, [CHIM]Chemical Sciences, General Materials Science, General Chemistry, General Medicine
Abstract: International audience; Among a plethora of drug nanocarriers, biocompatible nanoscale metal-organic frameworks (nanoMOFs) with a large surface area and an amphiphilic internal microenvironment have emerged as promising drug delivery platforms, mainly for cancer therapy. However, their application in biomedicine still suffers from shortcomings such as a limited chemical and/or colloidal stability and/or toxicity. Here, we report the design of a hierarchically porous nano-object (denoted as USPIO@MIL) combining a benchmark nanoMOF (that is, MIL-100(Fe)) and ultra-small superparamagnetic iron oxide (USPIO) nanoparticles (that is, maghemite) that is synthesized through a one-pot, cost-effective and environmentally friendly protocol. The synergistic coupling of the physico-chemical and functional properties of both nanoparticles confers to these nano-objects valuable features such as high colloidal stability, high biodegradability, low toxicity, high drug loading capacity as well as stimuli-responsive drug release and superparamagnetic properties. This bimodal MIL-100(Fe)/maghemite nanocarrier once loaded with anti-tumoral and anti-inflammatory drugs (doxorubicin and methotrexate) shows high anti-inflammatory and anti-tumoral activities. In addition, the USPIO@MIL nano-object exhibits excellent relaxometric properties and its applicability as an efficient contrast agent for magnetic resonance imaging is herein demonstrated. This highlights the high potential of the maghemite@MOF composite integrating the functions of imaging and therapy as a theranostic anti-inflammatory formulation.
Published: 2023
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64. Operando Auger/XPS using an electron beam to reveal the dynamics/morphology of Li plating and interphase formation in solid-state batteries

Author: Julien Morey, Jean-Bernard Ledeuil, Hervé Martinez, Lénaïc Madec, 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), Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM), Ecole Centrale Casablanca, and ANR-16-IDEX-0002,E2S,E2S(2016)
Subjects: Solid state devices, Renewable Energy, Sustainability and the Environment, Electron beams, Electrons, Interface states, [CHIM.MATE]Chemical Sciences/Material chemistry, General Chemistry, Lithium, Chlorine compounds, Electron guns, Lithium batteries, Engineering controlled terms Auger electron spectroscopy, Plating, Solid electrolytes, [CHIM]Chemical Sciences, General Materials Science, Sulfur compounds, Solid-State Batteries, Augers
Abstract: International audience; Interfaces and their understanding/control are the key to pave the way for the development of solid-state batteries. This work focuses on the development of operando Auger cycling using an electron beam to investigate the Li/solid electrolyte (SE) interphases. To do so, the fully tunable electron gun of the Auger was applied on top of a model Li/Li6PS5Cl(Arg) stack, allowing charge build up at the Arg surface and Li+ migration from the lithium electrode followed by SE interphase formation and Li plating. Overall, it is found that (i) Li6PS5Cl is first reduced to Li2S, LiCl and Li3P while (ii) Li plating occurs almost concomitantly and (iii) proceeds until the end of the operando cycling. These results were then confirmed by operando XPS using an electron beam. Importantly, this study highlights that operando Auger is more powerful than operando XPS as it provides visual observation of the dynamics/morphology of both Li/solid electrolyte interphase formation and Li plating together with reliable chemical information. This study thus opens the door for future development of operando Auger cycling using an electron beam as a powerful approach to better understand the interfaces in solid-state batteries.
Published: 2023
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65. Adsorption and dynamics of linear and mono-branched hexane isomers in MIL-140 metal–organic frameworks

Author: Hengli Zhao, José A. C. Silva, Adriano Henrique, Farid Nouar, Christian Serre, Guillaume Maurin, Aziz Ghoufi, Institut de Physique de Rennes (IPR), Université de Rennes (UR)-Centre National de la Recherche Scientifique (CNRS), Icahn School of Medicine at Mount Sinai [New York] (MSSM), Universidade do Porto = University of Porto, Centro de Investigação de Montanha [Bragança, Portugal] (CIMO), Instituto Politécnico de Bragança, Institut des Matériaux Poreux de Paris (IMAP ), Département de Chimie - 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)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), 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), and Université de Montpellier (UM)
Subjects: [PHYS]Physics [physics], [CHIM]Chemical Sciences, General Physics and Astronomy, Physical and Theoretical Chemistry
Abstract: International audience; Recent breakthrough experiments revealed the iso-reticular Zr-MOFs, MIL-140B and MIL-140C, as promising sorbents for the separation of C6 isomers.
Published: 2023
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66. Coupling of multiscale imaging analysis and computational modeling for understanding thick cathode degradation mechanisms

Author: Minghao Zhang, Mehdi Chouchane, S. Ali Shojaee, Bartlomiej Winiarski, Zhao Liu, Letian Li, Rengarajan Pelapur, Abbos Shodiev, Weiliang Yao, Jean-Marie Doux, Shen Wang, Yixuan Li, Chaoyue Liu, Herman Lemmens, Alejandro A. Franco, Ying Shirley Meng, Laboratoire réactivité et chimie des solides - UMR CNRS 7314 (LRCS), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM), National Physical Laboratory [Teddington] (NPL), School of Materials [Manchester], University of Manchester [Manchester], Institute of Metal Research [Chinese Academy of Sciences] (IMR), Chinese Academy of Sciences [Beijing] (CAS), University of Missouri [Columbia] (Mizzou), University of Missouri System, University College Dublin [Dublin] (UCD), Institut de Physique Théorique - UMR CNRS 3681 (IPHT), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Advanced Lithium Energy Storage Systems - ALISTORE-ERI (ALISTORE-ERI), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: LITHIUM METAL, SULFONE, General Energy, STABILITY, TOMOGRAPHY, BATTERY ELECTRODES, CARBONATE, INSIGHT, [CHIM.MATE]Chemical Sciences/Material chemistry, ELECTROLYTE INTERPHASE, CHARGE
Abstract: International audience; Using a thick NMC811 (LiNi0.8Mn0.1Co0.1O2) electrode as an example, we present a macro-to nanoscale 2D and 3D imaging analysis approach coupled with 4D (space + time) computational modeling to probe its degradation mechanism in a lithium-ion bat-tery cell. Particle cracking increases and contact loss between parti-cles and carbon-binder domain are observed to correlate with the cell degradation. This study unravels that the reaction heterogene-ity within the thick cathode caused by the unbalanced electron con-duction is the main cause of the battery degradation over cycling. The increased heterogeneity in the system will entail more cathode regions where the degree of active material utilization is uneven, leading to higher probabilities of particle cracking. These findings shed light on the crucial role of the electronic and ionic transporta-tion networks in the performance deterioration of the thick cathode. They also provide guidance for cathode architecture optimization and performance improvement.
Published: 2023
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67. 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
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68. 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
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69. 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
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70. Direct computation of nth-order correlations of the solution of a non-linear stochastic equation

Author: Saidi, Abdelkader, Dušek, Jan, Institut de Recherche Mathématique Avancée (IRMA), Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, and Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Mechanics of Materials, Applied Mathematics, Mechanical Engineering, [MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP], Condensed Matter Physics
Abstract: SummaryA system of nonlinear stochastic equations excited by a Gaussian random term leading to a statistically stationary solution is considered. The Carleman linearization is used to handle the nonlinearity and the statistical characterization of the solution is formulated in terms of a sequence of correlations of increasing order. Truncated in a finite but arbitrary order, the problem leads to a linear system of equations yielding directly the correlations. It is demonstrated in two examples that, if the excitation is not too strong, the solution converges as a function of the truncation order and provides an alternative to the Monte Carlo approach consisting in ensemble averaging a large number of time-dependent random solutions. For a low-dimensional system, it is shown that replacing the tensor indexing by a numbering accounting for redundancies makes it possible to keep the total problem dimension within reasonable limits even if relatively high-order correlations are accounted for. A model reduction based on the singular value decomposition of the second-order correlation matrix is tested with success for a case of a partial differential equation (Burgers’ equation), showing that the method can be potentially applied even to high-dimensional systems originating in partial differential equations.
Published: 2022
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71. Automatic pancreas anatomical part detection in endoscopic ultrasound videos

Author: Fleurentin, Antoine, Mazellier, Jean-Paul, Meyer, Adrien, Montanelli, Julieta, Swanström, Lee L., Gallix, Benoit, Sosa-Valencia, Leonardo, Padoy, Nicolas, Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, and Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [INFO.INFO-IM]Computer Science [cs]/Medical Imaging, Biomedical Engineering, Computational Mechanics, Radiology, Nuclear Medicine and imaging, Computer Science Applications
Abstract: International audience
Published: 2022
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72. All Visible Light Photoswitch Based on the Dimethyldihydropyrene Unit Operating in Aqueous Solutions with High Quantum Yields

Author: Zakaria Ziani, Saioa Cobo, Frédérique Loiseau, Damien Jouvenot, Elise Lognon, Martial Boggio-Pasqua, Guy Royal, Département de Chimie Moléculaire (DCM), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), 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), and ANR-18-CE29-0012,Photochromics,Architectures Moléculaires Multi-Photochromes Innovantes pour la Production de NO et 1O2(2018)
Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Abstract: International audience; Molecular systems and devices whose properties can be modulated using light as an external stimulus are the subject of numerous research studies in the fields of materials and life sciences. In this context, the use of photochromic compounds that reversibly switch upon light irradiation is particularly attractive. However, for many envisioned applications, and in particular for biological purposes, illumination with harmful UV light must be avoided and these photoactivable systems must operate in aqueous media. In this context, we have designed a benzo[e]-fused dimethyldihydropyrene compound bearing a methyl-pyridinium electroacceptor group that meets these requirements. This compound (closed state) is able to reversibly isomerize under aerobic conditions into its corresponding cyclophanediene form (open isomer) through the opening of its central carbon–carbon bond. Both the photo-opening and the reverse photoclosing processes are triggered by visible light illumination and proceed with high quantum yields (respectively 14.5% yield at λ = 680 nm and quantitative quantum yield at λ = 470 nm, in water). This system has been investigated by nuclear magnetic resonance and absorption spectroscopy, and the efficient photoswitching behavior was rationalized by spin-flip time-dependent density functional theory calculations. In addition, it is demonstrated that the isomerization from the open to the closed form can be electrocatalytically triggered.
Published: 2022
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73. Analysis of Chromate-based Primers for Protection of Aluminium Alloys on Historical Aircraft

Author: Magali Brunet, Luc Robbiola, Chantal Brouca-Cabarrecq, Philippe Sciau, Matériaux Multi-fonctionnels et Multi-échelles (CEMES-M3), 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), Travaux et recherches archéologiques sur les cultures, les espaces et les sociétés (TRACES), École des hautes études en sciences sociales (EHESS)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Ministère de la Culture et de la Communication (MCC)-Centre National de la Recherche Scientifique (CNRS), and SOLEIL synchrotron radiation facilities
Subjects: [SHS.HISPHILSO]Humanities and Social Sciences/History, Philosophy and Sociology of Sciences, primer, chromates, Aluminium alloys, [CHIM.MATE]Chemical Sciences/Material chemistry, Conservation, cultural heritage, aircraft, XANES
Abstract: International audience; Immediately following the use of aluminium alloys, particularly Duralumin, in the construction of aircraft, protective coatings with anti-corrosion properties were developed. Among the numerous solutions to prevent corrosion, the most widely employed materials were organic primers containing chromates. This paper reports the study of the corrosion inhibitive compounds (chromates) used by aircraft manufacturers during World War II. More specifically, we have identified the nature of the compounds and assessed their current efficiency. Our analyses on samples collected from three different wrecks (French and German) excavated on terrestrial sites reveal that the primer contained either zinc tetroxychromate or lead chromate. Using XANES to study the chromium oxidation states elucidated the different phenomena taking place during the aging of the paint primer. We found that the reduction of Cr(VI) to Cr(III) species occurred either within the primer or at the interface of the primer with the Al alloy. This is believed to be due to alteration of the paint layer and its long exposure to the natural environment. However, even after 80 years, Cr(VI) is still present in the primers of these archaeological parts. Although a little altered, the chromate compound can still provide a source of inhibitor, thus maintaining the protection of the alloys.
Published: 2022
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74. 0D/2D Co3O4/Ti3C2 MXene Composite: A Dual-Functional Electrocatalyst for Energy-Saving Hydrogen Production and Urea Oxidation

Author: Yi Zhang, Zhaohui Zhang, Ahmed Addad, Qi Wang, Pascal Roussel, Mohammed A. Amin, Sabine Szunerits, Rabah Boukherroub, NanoBioInterfaces - IEMN (NBI - IEMN), Institut d’Électronique, de Microélectronique et de Nanotechnologie - UMR 8520 (IEMN), Centrale Lille-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)-JUNIA (JUNIA), Université catholique de Lille (UCL)-Université catholique de Lille (UCL)-Centrale Lille-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université Polytechnique Hauts-de-France (UPHF)-JUNIA (JUNIA), Université catholique de Lille (UCL)-Université catholique de Lille (UCL), School of Oceanography [Seattle], University of Washington [Seattle], Unité Matériaux et Transformations - UMR 8207 (UMET), Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Anhui University [Hefei], Unité de Catalyse et Chimie du Solide - UMR 8181 (UCCS), Université d'Artois (UA)-Centrale Lille-Institut de Chimie du CNRS (INC)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), Taif University (TU), and Partenaires INRAE
Subjects: [SPI]Engineering Sciences [physics], Materials Chemistry, Electrochemistry, Energy Engineering and Power Technology, Chemical Engineering (miscellaneous), Electrical and Electronic Engineering
Abstract: International audience; Electrocatalytic water splitting to produce hydrogen (H2) is a sustainable way of meeting energy demands at no environmental cost. However, the sluggish anodic reaction imposes a considerable overpotential requirement. By contrast, the electrocatalytic urea oxidation reaction offers the prospect of energy-saving H2 production together with urea-rich wastewater purification. In this work, a 0D/2D Co3O4/Ti3C2 MXene composite was synthesized by a simple solution reaction approach under mild conditions and applied as an efficient and stable electrocatalyst for hydrogen evolution reaction (HER) and urea oxidation reaction (UOR) in basic medium (1 M KOH+0.5 M urea). The Co3O4/Ti3C2 MXene electrodes delivered a current density of 10 mA cm–2 at an overpotential of 124 mV for HER and required 1.40 V to reach 10 mA cm–2 for UOR. The hybrid catalyst could maintain high activity after 40 h continuous catalytic reaction for both UOR and HER. Its catalytic performance was significantly improved compared to that of pure Ti3C2 MXene and Co3O4 solving the problem of insufficient exposure of active sites caused by too large particle size and agglomeration of Co3O4 particles. Notably, Co3O4/Ti3C2 MXene was applied as a bifunctional catalyst for overall urea-containing water splitting, and showed certain energy saving advantages compared with other reported Co-based catalysts. This work provides a strategy for application other than noble metal-based electrode materials for urea-containing wastewater purification coupled with H2 production.
Published: 2022
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75. Dual Thermo- and pH-Responsive N-Cyanomethylacrylamide-Based Nano-Objects Prepared by RAFT-Mediated Aqueous Polymerization-Induced Self-Assembly

Author: Nicolas Audureau, Fanny Coumes, Jean-Michel Guigner, Clément Guibert, François Stoffelbach, Jutta Rieger, Institut Parisien de Chimie Moléculaire (IPCM), Chimie Moléculaire de Paris Centre (FR 2769), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Réactivité de Surface (LRS), and Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Inorganic Chemistry, vesicles, RAFT polymerization, Polymers and Plastics, Organic Chemistry, PISA, Materials Chemistry, [CHIM]Chemical Sciences
Abstract: International audience; We report the straightforward synthesis of dual stimuli-responsive nano-objects using a RAFT-mediated polymerization-induced self-assembly (PISA) process in water. The key to complex and tunable responsiveness was the copolymerization of N-cyanomethylacrylamide, providing UCST-type polymers, with a pH-sensitive monomer (acrylic acid, AA). Not only the core block length, but also the acrylic acid content and slight changes in the degree of ionization of AA (αAA,0) in the polymerization medium had a great impact on the particle morphology. Generally, higher AA contents favored the formation of spherical nano-objects, while low αAA,0 led to higher order morphologies. We demonstrated that the nano-objects exhibited a complex dual responsiveness to changes in the degree of ionization and temperature. Progressively increasing post-polymerization the degree of ionization of the AA units incorporated in the copolymer (αAA) triggered morphological transitions. Remarkably, a single copolymer composition formed well-defined vesicles, worms, and spheres that eventually dissociated into individual chains. Temperature-dependent SAXS analyses evidenced a complex thermo-responsive behavior, which depended on the copolymer composition and αAA. For some compositions, we observed both a cloud and a clearing point, attributed to the formation of secondary aggregates and chain dissolution, respectively.
Published: 2022
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76. Thorium- and Uranium-Mediated C–H Activation of a Silyl-Substituted Cyclobutadienyl Ligand

Author: Nikolaos Tsoureas, Thayalan Rajeshkumar, Oliver P. E. Townrow, Laurent Maron, Richard A. Layfield, University of Sussex, 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), Chemistry Research Laboratory [Oxford, UK], and University of Oxford
Subjects: Inorganic Chemistry, OXIDATION-STATE, [CHIM]Chemical Sciences, COMPLEXES, Physical and Theoretical Chemistry
Abstract: Cyclobutadienyl complexes of the f-elements are a relatively new yet poorly understood class of sandwich and half-sandwich organometallic compounds. We now describe cyclobutadienyl transfer reactions of the magnesium reagent [(η4-Cb'''')Mg(THF)3] (1), where Cb'''' is tetrakis(trimethylsilyl)cyclobutadienyl, toward thorium(IV) and uranium(IV) tetrachlorides. The 1:1 stoichiometric reactions between 1 and AnCl4 proceed with intact transfer of Cb'''' to give the half-sandwich complexes [(η4-Cb'''')AnCl(μ-Cl)3Mg(THF)3] (An = Th, 2; An = U, 3). Using a 2:1 reaction stoichiometry produces [Mg2Cl3(THF)6][(η4-Cb'''')An(η3-C4H(SiMe3)3-κ-(CH2SiMe2)(Cl)] (An = Th, [Mg2Cl3(THF)6][4]; An = U [Mg2Cl3(THF)6][5]), in which one Cb'''' ligand has undergone cyclometalation of a trimethylsilyl group, resulting in the formation of an An–C σ-bond, protonation of the four-membered ring, and an η3-allylic interaction with the actinide. Complex solution-phase dynamics are observed with multinuclear nuclear magnetic resonance spectroscopy for both sandwich complexes. A computational analysis of the reaction mechanism leading to the formation of 4 and 5 indicates that the cyclobutadienyl ligands undergo C–H activation across the actinide center.
Published: 2022
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77. Hybrid U-Net for segmentation of SEEG electrodes on post-operative CT scans

Author: Pantovic, Anja, Ollivier, Irène, Essert, Caroline, Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, and Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Informatique [cs]/Traitement des images [eess.IV], [INFO.INFO-TI]Computer Science [cs]/Image Processing [eess.IV], Biomedical Engineering, Computational Mechanics, Radiology, Nuclear Medicine and imaging, Computer Science Applications
Published: 2022
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78. Optimized Coordination of Uranyl in Engineered Calmodulin Site 1 Provides a Subnanomolar Affinity for Uranyl and a Strong Uranyl versus Calcium Selectivity

Author: Romain Pardoux, Sandrine Sauge-Merle, Nicolas Bremond, Maria Rosa Beccia, David Lemaire, Christine Battesti, Pascale Delangle, Pier Lorenzo Solari, Philippe Guilbaud, Catherine Berthomieu, Interactions Protéine Métal (IPM), Institut de Biosciences et Biotechnologies d'Aix-Marseille (ex-IBEB) (BIAM), Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Aix Marseille Université (AMU)-Centre National de la Recherche Scientifique (CNRS)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA), Institut de Chimie de Nice (ICN), Université Nice Sophia Antipolis (1965 - 2019) (UNS), COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Côte d'Azur (UCA), SYstèmes Moléculaires et nanoMatériaux pour l’Energie et la Santé (SYMMES), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA), Département Interfaces pour l'énergie, la Santé et l'Environnement (DIESE), Synchrotron SOLEIL (SOLEIL), Département de recherche sur les procédés pour la mine et le recyclage du combustible (DMRC), and CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN))
Subjects: Inorganic Chemistry, Calmodulin, Carboxylic Acids, Uranium, Calcium, [CHIM.COOR]Chemical Sciences/Coordination chemistry, [SDV.BBM]Life Sciences [q-bio]/Biochemistry, Molecular Biology, [SDV.TOX.TCA]Life Sciences [q-bio]/Toxicology/Toxicology and food chain, Physical and Theoretical Chemistry, Ligands, Peptides, Cyclic
Abstract: As an alpha emitter and chemical toxicant, uranium toxicity in living organisms is driven by its molecular interactions. It is therefore essential to identify main determinants of uranium affinity for proteins. Others and we showed that introducing a phosphoryl group in the coordination sphere of uranyl confers a strong affinity of proteins for uranyl. In this work, using calmodulin site 1 as a template, we modulate the structural organization of a metal-binding loop comprising carboxylate and/or carbonyl ligands and reach affinities for uranyl comparable to that provided by introducing a strong phosphoryl ligand. Shortening the metal binding loop of calmodulin site 1 from 12 to 10 amino acids in CaMΔ increases the uranyl-binding affinity by about 2 orders of magnitude to log
Published: 2022
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79. Tip-Induced and Electrical Control of the Photoluminescence Yield of Monolayer WS2

Author: Ricardo Javier Peña Román, Rémi Bretel, Delphine Pommier, Luis Enrique Parra López, Etienne Lorchat, Elizabeth Boer-Duchemin, Gérald Dujardin, Andrei G. Borisov, Luiz Fernando Zagonel, Guillaume Schull, Stéphane Berciaud, Eric Le Moal, Instituto de Fisica 'Gleb Wataghin' (INSTITUTO DE FISICA 'GLEB WATAGHIN'), Universidade Estadual de Campinas = University of Campinas (UNICAMP), Institut des Sciences Moléculaires d'Orsay (ISMO), Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), Université de Strasbourg (UNISTRA)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Physics & Informatics Laboratories, NTT Research, Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) projects 18/08543-7, 20/12480-0, 14/23399-9., ANR-15-CE24-0016,H2DH,Hétérostructures bi-dimendionnelles hybrides pour l'optoélectronique(2015), ANR-15-CE24-0020,INTELPLAN,Une nanosource de plasmons électrique et intégrée(2015), ANR-16-CE24-0003,M-Exc-ICO,Excitonique moléculaire pour l'optoélectronique cohérente intégrée(2016), ANR-20-CE24-0010,ATOEMS,Dispositifs opto-electro-mécaniques d'épaisseur atomique(2020), ANR-11-LABX-0058,NIE,Nanostructures en Interaction avec leur Environnement(2011), ANR-10-LABX-0035,Nano-Saclay,Paris-Saclay multidisciplinary Nano-Lab(2010), ANR-10-IDEX-0002,UNISTRA,Par-delà les frontières, l'Université de Strasbourg(2010), ANR-20-SFRI-0012,STRAT'US,Façonner les talents en formation et en recherche à l'Université de Strasbourg(2020), ANR-17-EURE-0024,QMAT,Quantum Science and Nanomaterials(2017), and European Project: 771850,APOGEE
Subjects: exciton, [PHYS.PHYS.PHYS-OPTICS]Physics [physics]/Physics [physics]/Optics [physics.optics], Mechanical Engineering, [SPI.OPTI]Engineering Sciences [physics]/Optics / Photonic, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], scanning tunneling microscopy, General Materials Science, Bioengineering, nano-optics, General Chemistry, 2D materials, Condensed Matter Physics
Abstract: International audience; The photoluminescence (PL) of monolayer tungsten disulfide (WS2) is locally and electrically controlled using the nonplasmonic tip and tunneling current of a scanning tunneling microscope (STM). The spatial and spectral distribution of the emitted light is determined using an optical microscope. When the STM tip is engaged, short-range PL quenching due to near-field electromagnetic effects is present, independent of the sign and value of the bias voltage applied to the tip–sample tunneling junction. In addition, a bias-voltage-dependent long-range PL quenching is measured when the sample is positively biased. We explain these observations by considering the native n-doping of monolayer WS2 and the charge carrier density gradients induced by electron tunneling in micrometer-scale areas around the tip position. The combination of wide-field PL microscopy and charge carrier injection using an STM opens up new ways to explore the interplay between excitons and charge carriers in two-dimensional semiconductors.
Published: 2022
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80. In Situ Synthesis of a Mesoporous MIL-100(Fe) Bacteria Exoskeleton

Author: Anastasia Permyakova, Alshaba Kakar, Jonathan Bachir, Effrosyni Gkaniatsou, Bernard Haye, Nicolas Menguy, Farid Nouar, Christian Serre, Nathalie Steunou, Thibaud Coradin, Francisco M. Fernandes, Clémence Sicard, Institut Lavoisier de Versailles (ILV), Université de Versailles Saint-Quentin-en-Yvelines (UVSQ)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Matériaux et Biologie (LCMCP-MATBIO), Laboratoire de Chimie de la Matière Condensée de Paris (LCMCP), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Institut des Matériaux Poreux de Paris (IMAP ), Département de Chimie - 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)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), ANR-19-CE08-0023,EMERGE,Conception de matériaux bio-hybrides associant entités biologiques et Metal-Organic Frameworks pour des applications environnementales(2019), and ANR-17-CE08-0009,CellsInFoams,Mousses macroporeuses cœur-coquille pour l'encapsulation de bactéries(2017)
Subjects: Synthesised, Two-component, Bacteria, Pseudomonas putida, General Chemical Engineering, Biomedical Engineering, Membrane integrity, Mesoporous, MIL-100, In-situ synthesis, Aqueous media, Exoskeleton (Robotics), Polycarboxylates, [CHIM]Chemical Sciences, General Materials Science, Cytology, Condition
Abstract: International audience; The mesoporous iron polycarboxylate MIL-100(Fe) was synthesized in the presence of Pseudomonas putida bacteria. The synthesis was performed under green conditions, i.e., pure aqueous media at 30 °C that were compatible with the preservation of the cell membrane integrity. Interestingly, the resulting biohybrid exhibited a very different microstructure than a physical mixture of the two components, as it led to the formation of a novel living material featuring an exoskeleton encapsulating individual bacteria cell. Remarkably, TEM and STEM observations on cross sections revealed that this shell was not directly in contact with the cell wall, suggesting the exopolysaccharides network promotes strong interactions with the MOF precursors, leading to high proximity between the two components.
Published: 2022
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81. Use of fluorescence imaging and indocyanine green during thyroid and parathyroid surgery: Results of an intercontinental, multidisciplinary Delphi survey

Author: Fernando Dip, Piero Francesco Alesina, Angkoon Anuwong, Eham Arora, Eren Berber, Jamie Bonnin-Pascual, Nicole D. Bouvy, Marco Stefano Demarchi, Jorge Falco, Klaus Hallfeldt, Kang Dae Lee, Melanie L. Lyden, Christina Maser, Edwina Moore, Theodossis Papavramidis, John Phay, Jose M. Rodriguez, Barbara Seeliger, Carmen C. Solórzano, Frederic Triponez, Alexander Vahrmeijer, Raul J. Rosenthal, Kevin P. White, Michael Bouvet, Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, and Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Indocyanine Green, Parathyroid Glands, Hypoparathyroidism, Optical Imaging, Thyroid Gland, Humans, Surgery, [SDV.MHEP]Life Sciences [q-bio]/Human health and pathology
Abstract: In recent years, fluorescence imaging-relying both on parathyroid gland autofluorescence under near-infrared light and angiography using the fluorescent dye indocyanine green-has been used to reduce risk of iatrogenic parathyroid injury during thyroid and parathyroid resections, but no published guidelines exist regarding its use. In this study, orchestrated by the International Society for Fluorescence Guided Surgery, areas of consensus and nonconsensus were examined among international experts to facilitate future drafting of such guidelines.A 2-round, online Delphi survey was conducted of 10 international experts in fluorescence imaging use during endocrine surgery, asking them to vote on 75 statements divided into 5 modules: 1 = patient preparation and contraindications to fluorescence imaging (n = 11 statements); 2 = technical logistics (n = 16); 3 = indications (n = 21); 4 = potential advantages and disadvantages of fluorescence imaging (n = 20); and 5 = training and research (n = 7). Several methodological steps were taken to minimize voter bias.Overall, parathyroid autofluorescence was considered better than indocyanine green angiography for localizing parathyroid glands, whereas indocyanine green angiography was deemed superior assessing parathyroid perfusion. Additional surgical scenarios where indocyanine green angiography was thought to facilitate surgery are (1) when1 parathyroid gland requires resection; (2) during redo surgeries, (3) facilitating parathyroid autoimplantation; and (4) for the predissection visualization of abnormal glands. Both parathyroid autofluorescence and indocyanine green angiography can be used during the same procedure and employing the same imaging equipment. However, further research is needed to optimize the dose and timing of indocyanine green administration.Though further research remains necessary, using fluorescence imaging appears to have uses during thyroid and parathyroid surgery.
Published: 2022
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82. Operator versus material influence on film thickness using adhesive resin cement or pre‐heated resin composite

Author: Prudence‐Felix Teyagirwa, Claire Aquin, Naji Kharouf, Tatiana Roman, Bernard Senger, François Reitzer, Olivier Etienne, Faculté de chirurgie dentaire - Strasbourg, Université de Strasbourg (UNISTRA), Biomatériaux et Bioingénierie (BB), Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, and Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Aucun, [SDV.IB]Life Sciences [q-bio]/Bioengineering, General Dentistry
Abstract: Objective: There is a growing interest in using pre-heated composites instead of dual-cured cements when luting indirect restorations. This study evaluated the film thickness obtained from two pre-heated composites and two resin cements, by two different operators. The influence of the materials and the level of expertise of the operator were analyzed.Materials and methods: Forty specimens of human dentin and composite discs were prepared and divided into four groups depending on the luting process. Each group was randomly equally divided to be handled by two operators with different levels of experience. Two of the initial four groups were luted using dual-cured cements and the two remaining groups using light-cured pre-heated composites. Specimen discs were cut after luting, and film thickness was measured using a Digital microscope. Data were analyzed using a 2-way ANOVA with the Holm-Sidak pairwise multiple comparison procedure (p < 0.05). Results: Mean film thickness ranged from 156.16 ± 4.7 to 33.82 ± 0.7 μm. Significant differences (p < 0.001) were noticed between expert and novice results with pre-heated composites. Conclusion: Within the limits of this study, using pre-heated composites as a luting cement requires a better level of expertise to achieve a clinically acceptable film thickness. Clinical significance: Using pre-heated composites as luting agent for indirect restorations requires an experimented skill level to achieve a clinically recommended film thickness. Keywords: film thickness; luting cements; operator expertise level; pre-heated resin composites.
Published: 2022
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83. Coordination and thermodynamic properties of aqueous protactinium(V) by computational chemistry techniques

Author: Oher, Hanna, Delafoulhouze, Jeremy, Renault, Eric, Vallet, Valérie, Maurice, Rémi, 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), Laboratoire de physique subatomique et des technologies associées (SUBATECH), Institut National de Physique Nucléaire et de Physique des Particules du CNRS (IN2P3)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-Nantes université - UFR des Sciences et des Techniques (Nantes univ - UFR ST), Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Nantes université - UFR des Sciences et des Techniques (Nantes univ - UFR ST), Physico-Chimie Moléculaire Théorique (PCMT), Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 (PhLAM), Université de Lille-Centre National de la Recherche Scientifique (CNRS)-Université de Lille-Centre National de la Recherche Scientifique (CNRS), ANR-16-IDEX-0004,ULNE,ULNE(2016), ANR-11-LABX-0005,Cappa,Physiques et Chimie de l'Environnement Atmosphérique(2011), and ANR-21-CE29-0027,CHESS,Chimie, spectroscopie et spéciation du protactinium(2021)
Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Abstract: International audience
Published: 2023

84. '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
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85. Improved Hourly Prediction of BIPV Photovoltaic Power Building Using Artificial Learning Machine: A Case Study

Author: Dourhmi, Mouad, Benlamine, Kaoutar, Abouelaziz, Ilyass, Zghal, Mourad, Masrour, Tawfik, Jouane, Youssef, Laboratoire d'Innovation Numérique pour les Entreprises et les Apprentissages au service de la Compétitivité des Territoires (LINEACT), CESI : groupe d’Enseignement Supérieur et de Formation Professionnelle (CESI), 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), Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Ecole Nationale Supérieure d'Arts et Métiers [Meknes] (ENSAM), Université Moulay Ismail (UMI), and springer
Subjects: [SPI.NRJ]Engineering Sciences [physics]/Electric power, Photovoltaic, Building-integrated photovoltaic (BIPV), Neural network
Abstract: International audience; In the energy transition, controlling energy consumption is a challenge for everyone, especially for BIPV (Building Integrated Photovoltaics) buildings. Artificial Intelligence is an efficient tool to analyze fine prediction with a better accuracy. Intelligent sensors are implemented on the different equipments of a BIPV building to collect information and to take decision about the energy in order to reduce its consumption. This paper presents the implementation of a machine learning model of short and medium term hourly energy production of photovoltaic panels in BIPV buildings on several sites. We selected the data influencing the energy efficiency of the PV panels, with the measurement of variable importance score for each model. Indeed, we have developed and compared several machine learning models of hourly prediction independently of the building location taking into account the weather forecast data on site such as DHI, DNI and GHI and the same in clear sky condition. Five methods are tested and evaluated to determine the best prediction: Random Forest (RF), Artificial Neural Networks (ANN), Support Vector Regression (SVR), Decision Trees regression (DTR), and linear regression. The methods are evaluated based on their ability to predict photovoltaic energy production at hourly and daily resolution.
Published: 2023
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86. Room temperature efficient regeneration of spent LiFePO4 by direct chemical lithiation

Author: Ouaneche, Tassadit, Courty, Matthieu, Stievano, Lorenzo, Monconduit, Laure, Guéry, Claude, Sougrati, Moulay, Recham, Nadir, Laboratoire réactivité et chimie des solides - UMR CNRS 7314 (LRCS), Université de Picardie Jules Verne (UPJV)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), 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), Université de Montpellier (UM), Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Advanced Lithium Energy Storage Systems - ALISTORE-ERI (ALISTORE-ERI), and Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [CHIM.MATE]Chemical Sciences/Material chemistry
Abstract: International audience; Herein, we report a direct recycling process of the spent LiFePO4 by direct room temperature chemical lithiation. A fine characterization of a recovered LFP cathode from a spent commercial battery demonstrates that the end of life of the battery is mainly due to the lithium loss, while the structure of the LFP cathode material is globally preserved. It is shown here that such a cathode can be efficiently recovered by direct lithiation in solution using LiI in different solvents (acetonitrile, ethanol, cyclohexane, methanol, DMSO and propan-1,2-ol) with optimized experimental parameters. The best electrochemical performance is obtained with ethanol, one of the greenest and cheapest solvents, without any additional heat treatment. More interestingly, the regeneration of LFP can be achieved directly with the material cast onto its aluminum collector, which paves the way to more efficient recycling preserving the whole electrode formulation and avoiding a new electrode casting. The chemically lithiated LFP cathode in ethanol exhibits a full reversible capacity of ∼168 mAh/g vs. Li metal with a stable coulombic efficiency exceeding 98% for 25 cycles. In addition, this recovery process produces regenerated electrodes showing good electrochemical performance also at high current density.
Published: 2023
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87. Experimental and numerical study of geothermal rainwater tanks for buildings passive cooling

Author: Striegel, Lucas, Bouvenot, Jean-Baptiste, Walther, Edouard, Nowamooz, Hossein, Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, and Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [SPI.GCIV]Engineering Sciences [physics]/Civil Engineering
Published: 2023

88. Aggregating fluids under centrifugal fields

Author: Stemplinger, Simon, Zemb, Thomas, Horinek, Dominik, Dufrêche, Jean-François, Universität Regensburg (UR), Tri ionique par les Systèmes Moléculaires auto-assemblés (LTSM), Institut de Chimie Séparative de Marcoule (ICSM - UMR 5257), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-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), Université de Montpellier (UM)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-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), Université de Montpellier (UM), and Modélisation Mésoscopique et Chimie Théorique (LMCT)
Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Abstract: International audience; We present a general theoretical framework designed to interpret the effect of centrifugation of ternary fluids that exhibit weak aggregation. The model includes a buoyancy term with thermodynamic description given by a Flory-Huggins model of ternary systems containing a hydrotrope. The system octanol-ethanol-water used as a numerical example is one of several ternary systems that exhibit dynamic aggregates even far from the critical point and undergo a spontaneous emulsification upon dilution with water (Ouzo effect). The model proposes an explanation from first principles of an increased responsiveness to the centrifugal fields. We illustrate the usage of this system in intensified extraction efficiency of hydrophobic solutes that is at the basis of the dispersive liquid-liquid extraction, and show that its capabilities can be extended from analytical to continuous preparative extraction.
Published: 2023
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89. Strains in Fe/Cr/Fe trilayers and (Fe/Cr)5/Fe multilayers epitaxied on MgO and MgO/SrTiO3

Author: Magnifouet, G., Vallet, M., Meslin, E., Walls, M., Bouillet, C., Arabski, J., Pierron-Bohnes, V., Institut de Physique et Chimie des Matériaux de Strasbourg (IPCMS), Université de Strasbourg (UNISTRA)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), 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, Laboratoire de Mécanique Paris-Saclay (LMPS), CentraleSupélec-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Ecole Normale Supérieure Paris-Saclay (ENS Paris Saclay), Laboratoire Structures, Propriétés et Modélisation des solides (SPMS), Institut de Chimie du CNRS (INC)-CentraleSupélec-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Physique des Solides (LPS), Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Microscopies, imageries et ressources analytiques en région Centre Val de Loire (MACLE-CVL), Université d'Orléans (UO)-Centre National de la Recherche Scientifique (CNRS), ANR-16-CE92-0002,MAGIKID,Magnétisme dans les alliages à base de fer: thermodynamique, cinétique et défauts(2016), and European Project: 823717,ESTEEM3
Subjects: [PHYS]Physics [physics]
Abstract: International audience; Fe/Cr/Fe trilayers and multilayers are prepared as model systems designed to furnish simple data comparable with calculation results for diffusion properties in nuclear materials. Their structure (epitaxy, residual strains and dislocations) is characterized in detail. The film structure (strain and stress) is shown to be different on MgO20nm/SrTiO3 and MgO substrates due to the residual strain in the MgO buffer layer on SrTiO3. Superlattices with high crystalline quality are prepared, with Fe and Cr in coherent epitaxy. In-plane residual strain in Fe is +0.45(13)% on MgO substrates and decreases from 1.70(9)% to 0.47(2)% when increasing the thickness of the trilayers on MgO/SrTiO3 substrates. These strains enhance the contrast between Fe and Cr, opening the way to future kinetics studies using x-ray diffraction in this system, which is far more efficient (non-destructive and rapid) than high resolution transmission electron microscopy with electron energy loss spectroscopy or atom probe tomography
Published: 2023
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90. Adsorption of atomic hydrogen as driving vector for solid-gas processes on ices

Author: Tieppo, N, Pauzat, F, Parisel, O, Ellinger, Y, Laboratoire de chimie théorique (LCT), Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-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), and 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)
Subjects: molecular processes, [SDU.ASTR]Sciences of the Universe [physics]/Astrophysics [astro-ph], astrochemistry, Space and Planetary Science, [CHIM]Chemical Sciences, Astronomy and Astrophysics, ISM: abundances, ISM: molecules
Abstract: A consensus has progressively developed that the path towards complex organic molecules could be favoured by the icy mantles of interstellar dust particles. However, the question of whether activation energy is required to promote those reactions is open. This work deals with the simplest process thought to increase complexity i.e. successive additions of a single atom (H). Two situations can be considered, the direct additions of H in the gas phase and the atomic hydrogenation processes on water ice surfaces available in the interstellar medium (ISM). The synthesis of methanol, largely discussed in the literature is revisited as a case study. Computational investigations of the reactions leading from CO to CH3OH show that, with [H...(H2O)n] complexes as hydrogenation vectors, all steps of the process are barrier-less, contrary to the gas phase process and this, whatever the level of theory considered. The key parameter is the position of the CO + [H...(H2O)n] initial system on the global energy scale. At the present level of theory, when H is pre-adsorbed on the ice, the system happens to be high enough above the reaction path, namely, above any intermediates and possible transition states. This is true whatever the dimension of the ice support, even for the simplest model of one H2O molecule. Application of such a simplified synthetic approach, here validated for the synthesis of methanol, could be generalized, providing a simple way to get a fair insight into the important class of atomic hydrogenations on ices in the ISM.
Published: 2022
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91. GenIDA: an international participatory database to gain knowledge on health issues related to genetic forms of neurodevelopmental disorders

Author: Pauline Burger, Florent Colin, Axelle Strehle, Timothée Mazzucotelli, Nicole Collot, Romain Coutelle, Benjamin Durand, Arianne Bouman, Daphna Landau Prat, Tjitske Kleefstra, Pierre Parrend, Amélie Piton, David A. Koolen, Jean-Louis Mandel, Institut de Génétique et de Biologie Moléculaire et Cellulaire (IGBMC), Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Immuno-Rhumatologie Moléculaire, Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM), Fédération de Médecine Translationnelle de Strasbourg (FMTS), Université de Strasbourg (UNISTRA), Neuropsychologie Cognitive et Physiopathologie de la Schizophrénie (NCPS), Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Hôpital Civil de Strasbourg, Les Hôpitaux Universitaires de Strasbourg (HUS), Service de génétique médicale, CHU Strasbourg-Hôpital de Hautepierre [Strasbourg], Department of Human Genetics [Nijmegen], Radboud University Medical Center [Nijmegen], Sackler Faculty of Medicine, Tel Aviv University (TAU), Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Institut d’Etudes Avancées de l’Université de Strasbourg - Institute for Advanced Study (USIAS), and univOAK, Archive ouverte
Subjects: [INFO.INFO-AI] Computer Science [cs]/Artificial Intelligence [cs.AI], Psychiatry and Mental health, All institutes and research themes of the Radboud University Medical Center, Neurodevelopmental disorders Donders Center for Medical Neuroscience [Radboudumc 7], Neurology, Neurology (clinical), Biological Psychiatry, [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI]
Abstract: Item does not contain fulltext Intellectual disability with or without manifestations of autism and/or epilepsy affects 1-2% of the population, and it is estimated that more than 30-50% of these cases have a single genetic cause. More than 1000 genes and recurrent chromosomal abnormalities are involved in these genetic forms of neurodevelopmental disorders, which often remain insufficiently described in terms of clinical spectrum, associated medical problems, etc., due to their rarity and the often-limited number of patients' phenotypes reported. GenIDA is an international online participatory database that aims to better characterise the clinical manifestations and natural histories of these rare diseases. Clinical information is reported by parents of affected individuals using a structured questionnaire exploring physical parameters, cognitive and behavioural aspects, the presence or absence of neurological disorders or problems affecting major physiological functions, as well as autonomy and quality of life. This strengthens the implication in research of the concerned families. GenIDA aims to construct international cohorts of significant size of individuals affected by a given condition. As of July 2022, GenIDA counts some 1545 documented patient records from over 60 nationalities and collaborates with clinicians and researchers around the world who have access to the anonymized data collected to generate new, medically meaningful information to improve patient care. We present the GenIDA database here, together with an overview of the possibilities it offers to affected individuals, their families, and professionals in charge of the management of genetic forms of neurodevelopmental disorders. Finally, case studies of cohorts will illustrate the usefulness of GenIDA.
Published: 2022
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92. Spray-Deposited Anisotropic Assemblies of Plasmonic Nanowires for Direction-Sensitive Strain Measurement

Author: Jean Muller, Charchit Kumar, Anik Kumar Ghosh, Vaibhav Gupta, Michel Tschopp, Vincent Le Houerou, Andreas Fery, Gero Decher, Matthias Pauly, Olivier Felix, Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Génétique Médicale (LGM), Université de Strasbourg (UNISTRA)-Institut National de la Santé et de la Recherche Médicale (INSERM), Laboratoire de Génétique Médicale, Hôpital Jeanne de Flandre [Lille]-Centre Hospitalier Régional Universitaire [Lille] (CHRU Lille), Institut Charles Sadron (ICS), Université de Strasbourg (UNISTRA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), and 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)-Réseau nanophotonique et optique
Subjects: [SPI.GCIV]Engineering Sciences [physics]/Civil Engineering, General Materials Science
Abstract: The development of nanoscale composites with hierarchical architecture and complex anisotropies enables the fabrication of new classes of devices. Stretchable strain sensors have been developed in the past for applications in various fields such as wearable electronics and soft robotics, yet the sensing capacities of most of these sensors are independent of the direction of deformation. In the present work, we report on the preparation of a direction-sensitive strain sensor using the anisotropic optical properties of a monolayer of oriented plasmonic 1D nano-objects. Grazing incidence spraying (GIS) is used for depositing a monolayer of in-plane aligned silver nanowires with a controlled density on a deformable and transparent substrate. Using the selective excitation of transverse and longitudinal localized plasmon resonance modes of silver nanowires by polarized UV-visible-NIR spectroscopy, we show that the macroscopic anisotropic properties of the monolayer upon stretching are highly dependent on the stretching direction and light polarization. Measuring the polarized optical properties of the anisotropic thin films upon stretching thus allow for retrieving both the local strain and the direction of the deformation using a simple model.
Published: 2022
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93. Nondestructive All-Optical Readout through Photoswitching of Intramolecular Excimer Emission

Author: Marie Barale, Muriel Escadeillas, Gregory Taupier, Yann Molard, Clément Orione, Elsa Caytan, Rémi Métivier, Julien Boixel, 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), Ecole Normale Supérieure Paris-Saclay (ENS Paris Saclay), Photophysique et Photochimie Supramoléculaires et Macromoléculaires (PPSM), Institut de Chimie du CNRS (INC)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)-Ecole Normale Supérieure Paris-Saclay (ENS Paris Saclay), and This work received financial support from the CNRS and the University of Rennes 1. The Ph.D. grant to the first author has been provided by the University of Rennes 1. This work was granted access to the computing resources of CINES (Montpellier, allocations 2020-AP010811752 and 2021-A0100805032). Part of this work has been performed using the PRISM core facility (Biogenouest, UMS Biosit, Université de Rennes 1- Campus de Villejean- 35043 RENNES Cedex, France).
Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Motion, Photons, Luminescence, General Materials Science, Physical and Theoretical Chemistry, Fluorescence
Abstract: International audience; We report the first intramolecular excimer photoswitching induced by molecular motion within a dithienylethene (DTE) molecule without destructive readout. The photochromic compound DTE bears two pyrene chromophores, judiciously positioned to face each other in the DTE’s open form. The close proximity of the pyrenes in the open form is confirmed by NMR experiments and geometry optimization. Intense pyrene excimer luminescence is recorded, upon both one- and two-photon excitation (OPE and TPE). The photocyclization reaction of the DTE core induces a molecular motion of one pyrene moiety which thus prevents the possibility of formation of an excimer. Our DTE-based pyrene is stable upon TPE irradiation and shows a high photocyclization quantum yield. Such property specifications allow us to report the original nondestructive readout fluorescence by alternating exposure to OPE and TPE.
Published: 2022
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94. Theoretical Analysis of Physical and Chemical CO2 Absorption by Tri- and Tetraepoxidized Imidazolium Ionic Liquids

Author: Luke Wylie, Gabriel Perli, Jocasta Avila, Sebastien Livi, Jannick Duchet-Rumeau, Margarida Costa Gomes, Agilio Padua, Laboratoire de Chimie - UMR5182 (LC), École normale supérieure de Lyon (ENS de Lyon)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Ingénierie des Matériaux Polymères (IMP), 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 de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA), Breakthrough program 4D-IOLIMAT, and ANR-16-IDEX-0005,IDEXLYON,IDEXLYON(2016)
Subjects: Materials Chemistry, Physical and Theoretical Chemistry, [CHIM.CHEM]Chemical Sciences/Cheminformatics, Surfaces, Coatings and Films
Abstract: International audience; The efficient capture of CO2 from flue gas ordirectly from the atmosphere is a key subject to mitigate globalwarming, with several chemical and physical absorption methodspreviously reported. Through polarizable molecular dynamics(MD) simulations and high-level quantum chemical (QC)calculations, the physical and chemical absorption of CO2 byionic liquids based on imidazolium cations bearing oxirane groupswas investigated. The ability of the imidazolium group to absorbCO2 was found to be prevalent in both the tri- and tetraepoxidizedimidazolium ionic liquids (ILs) with coordination numbers over 2for CO2 within the first solvation shell in both systems.Thermodynamic analysis of the addition of CO2 to convertepoxy groups to cyclic carbonates also indicated that the overall reaction is exergonic for all systems tested, allowing for chemicalabsorption of CO2 to also be favored. The rate-determining step of the chemical absorption involved the initial opening of the epoxyring through addition of the chloride anion and was seen to vary greatly between the epoxy groups tested. Among the groups tested,the less sterically hindered monoepoxy side of the triepoxidized imidazolium was shown to be uniquely capable of undergoingintramolecular hydrogen bonding and thus lowering the barrier required for the intermediate structure to form during the reaction.Overall, this theoretical investigation highlights the potential for epoxidized imidazolium chloride ionic liquids for simultaneouschemical and physical absorption of CO2.
Published: 2022
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95. Thermal History Mapping in Powder Bed Laser Sintering at the Micrometer Scale

Author: François Rouzé l’Alzit, Thierry Cardinal, Gérard L. Vignoles, Élise Bonnet, Manuel Gaudon, Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Laboratoire des Composites Thermostructuraux (LCTS), Université de Bordeaux (UB)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Institut de Chimie du CNRS (INC)-Snecma-SAFRAN group-Centre National de la Recherche Scientifique (CNRS), and The Nouvelle Aquitaine region for financial support (2016-1R10107).
Subjects: General Chemical Engineering, [CHIM.MATE]Chemical Sciences/Material chemistry, General Chemistry
Abstract: International audience; A thermal sensor was used to better understand parameters which influenced the interaction between a laser beam and a 0.5% Mn-doped ZnAl 2.2 O 4 material, especially the laser defocusing parameter. The optical properties of the material depend on whether the Mn 2+ ions occupy octahedral and/or tetrahedral sites depending on thermal history. A screen printing process is performed to obtain material thin films. Laser irradiation of the films was carried out (patterning 1 cm length single laser track) with different z defocusing heights. Luminescence properties around laser tracks led to the thermal history determination at the micrometer scale. It was shown that spatial thermal gradients defined at the micrometer scale perpendicularly to the borders of the laser tracks could be semiquantified for different z conditions. Laser defocusing leads to decrease thermal gradients as confirmed by thermal modeling studies.
Published: 2022
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96. Unusual selective reactivity of the rare-earth metal complexes bearing a ligand with multiple functionalities

Author: Dongjing Hong, Thayalan Rajeshkumar, Shan Zhu, Zeming Huang, Shuangliu Zhou, Xiancui Zhu, Laurent Maron, Shaowu Wang, Anhui Normal University, 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), and Anhui Polytechnic University
Subjects: indole, Fischer-type carbene, rare-earth metal complexes, [CHIM]Chemical Sciences, dianionic 3-iminoindolyl, General Chemistry, N-heterocyclic carbene, 1-migratory insertion
Abstract: International audience; Ligands play a key role in controlling activity of organometallic complexes so that development of new ligands to overcome the challenge is the main topic of modern chemistry. The first example of 1,1-hydride migratory insertion and intramolecular redox reaction has been realized in this work by applying a new ligand in rare-earth metal chemistry. The novel rare-earth metal complexes LMesRECH2TMS(THF) (RE = Y (1a), Dy (1b), Er (1c), Yb (1d), LMes = 1-(3-(2,6-iPr2C6H3N=CH)C8H4N)-CH2CH2-3-(2-CH2—4,6-Me2C6H2)-(N(CH)2NC), THF = tetrahydrofuran) bearing a ligand with imino, indolyl, NHC (N-heterocyclic carbene) multiple functionalities were synthesized and characterized. Treatment of complexes 1 with silanes (PhSiH3 or PhSiH2Me or PhSiD3) selectively produced the unprecedented 1,1-hydride (or deuterated H) migratory insertion of the indolyl moiety of the novel unsymmetrical dinuclear rare-earth metal complexes 2. The complex 2a reacts with Ph2C-O to give the selective C-O double bond insertion to the RE-Co-methylene-Mes bond product 3a which further reacts with another Ph2C-O (or DMAP, 4-N, N-dimethylaminopyridine) affording the novel μ-η2:η3-dianionic 3-iminoindolyl dinuclear rare-earth metal complex 4a. The latter is formed through an unusual intramolecular redox reaction (through electron migration from the 2-carbanion of the indolyl ring to the imino motif) resulting in the re-aromatization of the indolyl ring.
Published: 2022
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97. Solvothermal Synthesis, Temperature-Dependent Structural Study, and Magnetic Characterization of a Multipolydentate Oxamate-Based 2D Coordination Network

Author: Ang Li, Lise-Marie Chamoreau, Benoît Baptiste, Ludovic Delbes, Yanling Li, Francesc Lloret, Yves Journaux, Laurent Lisnard, Institut Parisien de Chimie Moléculaire (IPCM), Chimie Moléculaire de Paris Centre (FR 2769), École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Ecole Superieure de Physique et de Chimie Industrielles de la Ville de Paris (ESPCI Paris), Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-École normale supérieure - Paris (ENS-PSL), Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), Equipe de Recherche en Matériaux Moléculaires et Spectroscopies (ERMMES), Université Paris sciences et lettres (PSL)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Chimie Moléculaire de Paris Centre (FR 2769), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Instituto de Ciencia Molecular (ICMol), and Universitat de València (UV)
Subjects: [CHIM]Chemical Sciences, [CHIM.COOR]Chemical Sciences/Coordination chemistry, General Materials Science, General Chemistry, [CHIM.INOR]Chemical Sciences/Inorganic chemistry, Condensed Matter Physics
Abstract: International audience; A multi-polydentate N-substituted oxamate ligand bearing an additional carboxylato group has been successfully reacted in solvothermal conditions to form the 2D coordination network (TMA) 3 [CuMn(paba) 2 (OAc)]•8H 2 O (1). This coordination network displays a brick-wall type morphology with, thanks to the augmented connectivity of the ligand, a lower than usual metal ion nuclearity for the building sub-unit. Temperature-dependent structural studies indicate that the layered structure undergoes dehydration at 90°C and remain stable up to 200°C. Magnetic characterizations show that 1 behaves as a ferrimagnet, with a Curie temperature of 2.8 K.
Published: 2022
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98. An Original Empirical Method for Simulating V L2,3 Edges: The Example of KVPO4F and KVOPO4 Cathode Materials

Author: Alessandro Longo, Romain Wernert, Antonella Iadecola, Christoph J. Sahle, Lorenzo Stievano, Laurence Croguennec, Dany Carlier, Alessandro Mirone, European Synchroton Radiation Facility [Grenoble] (ESRF), Istituto per lo Studio dei Materiali Nanostrutturati, National Research Council of Italy | Consiglio Nazionale delle Ricerche (CNR), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), 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), Université de Montpellier (UM), Institut de Chimie de la Matière Condensée de Bordeaux (ICMCB), Université de Bordeaux (UB)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), Advanced Lithium Energy Storage Systems - ALISTORE-ERI (ALISTORE-ERI), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), European Synchrotron Radiation Facility for provision of synchrotron radiation facilities, ANR-19-CE05-0026,TROPIC,Vers des batteries innovantes K-ion(2019), and ANR-10-LABX-0076,STORE-EX,Laboratory of excellency for electrochemical energy storage(2010)
Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, General Energy, [CHIM.MATE]Chemical Sciences/Material chemistry, Physical and Theoretical Chemistry, Surfaces, Coatings and Films, Electronic, Optical and Magnetic Materials
Abstract: International audience; Reversible chemical reactions are the most common mechanism storing electrochemical energy in M-ion batteries (M = Li, Na, K....). At the positive electrode, these transformations consist in the solid-state oxidation or reduction of transition metal ions going along with the reversible (de)intercalation of an alkali cation from the crystal structure. X-ray spectroscopies are among the most suitable tools to unveil and monitor these reactions. The interpretation of experimental spectra, however, is not trivial. This is particularly true in V-based positive electrodes since the variety of oxidation states of vanadium as well as its coordination and bonding geometries may lead to complex spectroscopic features that call for ab initio modeling to understand the spectra. Here we show not only that V L2,3-edge X-ray Raman spectra can effectively be modeled by a full ab initio approach but also that the empirically obtained Hamiltonian parameters can reproduce shape and intensity of the experimental spectra from a given coordination geometry. In a broader context, our study shows that inexpensive empirical calculations provide highly reliable information and help solve the electronic structure of transition metal oxides compounds, which governs the electrochemical behavior in M-ion batteries. The promising results shown here underline the efficiency of this strategy for X-ray spectroscopy data analysis, which can be generalized and extended to the wider family of vanadium phosphate-based polyanionic compounds. Such an approach can in principle be extended to any transition metal-based material.
Published: 2022
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99. Unlocking cell chemistry evolution with operando fibre optic infrared spectroscopy in commercial Na(Li)-ion batteries

Author: C. Gervillié-Mouravieff, C. Boussard-Plédel, Jiaqiang Huang, C. Leau, L. Albero Blanquer, M. Ben Yahia, M.-L. Doublet, S. T. Boles, X. H. Zhang, J. L. Adam, J.-M. Tarascon, Chimie du solide et de l'énergie (CSE), Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Réseau sur le stockage électrochimique de l'énergie (RS2E), Aix Marseille Université (AMU)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Collège de France (CdF (institution))-Université de Picardie Jules Verne (UPJV)-Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Université de Pau et des Pays de l'Adour (UPPA)-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut polytechnique de Grenoble - Grenoble Institute of Technology (Grenoble INP ), Université Grenoble Alpes (UGA)-Université Grenoble Alpes (UGA)-Nantes Université (Nantes Univ)-Université de Montpellier (UM)-Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM), Université de Montpellier (UM), 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), Sustainable Energy and Environment Thrust, The Hong Kong University of Science and Technology, Sorbonne Université (SU), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), 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), Norwegian University of Science and Technology [Trondheim] (NTNU), Norwegian University of Science and Technology (NTNU), Department of Energy and Process Engineering, Norwegian University of Science and Technology (NTNU), Collège de France - Chaire Chimie du solide et énergie, Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Collège de France (CdF (institution))-Institut de Chimie du CNRS (INC)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), and ANR-17-CE05-0010,VASELinA,Mécanismes Electrochimiques dans les accumulateurs Alcalin-ion par Analyse Vibrationnelle(2017)
Subjects: Batteries, Energy, Fuel Technology, Renewable Energy, Sustainability and the Environment, [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci], Energy Engineering and Power Technology, Analytical chemistry, Materials for energy and catalysis, Electronic, Optical and Magnetic Materials
Abstract: International audience; Improvements to battery performance, reliability and lifetime are essential to meet the expansive demands for energy storage. As part of this, continuous monitoring of the dynamic chemistry inside cells offers an exciting path to minimizing parasitic reactions and maximizing sustainability. Building upon recent fibre-optic/battery innovations, we report the use of operando infrared fibre evanescent wave spectroscopy to monitor electrolyte evolution in 18650 Na-ion and Li-ion cells under real working conditions. This approach enables identification of chemical species and reveals electrolyte and additive decomposition mechanisms during cycling, thereby providing important insights into the growth and nature of the solid–electrolyte interphase, the dynamics of solvation and their complex interrelations. Moreover, by directly embedding fibres within the electrode material, we demonstrate simultaneous observations of both the material structural evolution and the Na(Li) inventory changes upon cycling. This illuminating sensing method has the power to reveal the otherwise opaque chemical phenomena occurring within each key battery component.
Published: 2022
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100. Influence of heat treatment on the tool life while machining SLM Inconel 718 with reference to C&W Inconel 718

Author: Sasidharan, Periane, Vaudreuil, Sébastien, Chibane, Hicham, Morandeau, Antoine, Anthony Xavior, Michael, Cormier, Jonathan, Leroy, René, Duchosal, Arnaud, Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, and Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: PVD, HIP, Strategy and Management, HIP-AHT, Laser powder based fusion, Tool Life, [INFO.INFO-IA]Computer Science [cs]/Computer Aided Engineering, Management Science and Operations Research, Industrial and Manufacturing Engineering, SLM, INCONEL 718
Abstract: In this study tool life experiments were performed on Inconel 718 (IN718) alloy. The Inconel 718 samples were produced by conventional Cast and Wrought (C&W) and by Laser Powder Bed Fusion (L-PBF) techniques like Selective Laser Melting (SLM). The as-built SLM samples which were subjected to only Hot Isostatic Pressing (HIP) are labeled as SLM HIP and both Hot Isostatic Pressing and Aeronautic Heat Treatment are labeled as SLM HIP-AHT. The tool life machining tests were performed using PVD coated carbide insert under emulsion conditions. The surface integrity parameters such as surface roughness, residual stresses, and microhardness were evaluated. The wear mechanisms on the rake and flank faces of the PVD insert were characterized. It's deduced that notch and flank wear near the depth of the cutting zone were the predominant failure mode affecting the tool life. The age-hardened microstructural features of C&W and HIP heat-treated SLM samples have a negative impact on the tool life. Whereas the microstructure obtained by the SLM HIP-AHT sample indeed played an important role by exhibiting 26 % more tool life than SLM HIP samples and 79 % more tool life than the C&W sample.
Published: 2022
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