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6,838 results on '"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)"'

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

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

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

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

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

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

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

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

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

6. A microscopy study of nickel-based superalloys performance in type I hot corrosion conditions

Author: Manon Waeytens, Adnan. U. Syed, Tracey Roberts, Fabian Duarte Martinez, Simon Gray, John.R. Nicholls, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), and Cranfield University
Subjects: corrosion resistance, Mechanical Engineering, Metals and Alloys, scanning electron microscope, nickel alloy, Condensed Matter Physics, type I hot corrosion, energy dispersive X-ray, [SPI]Engineering Sciences [physics], Mechanics of Materials, Type I hot corrosion, Materials Chemistry, Ceramics and Composites, chromium
Abstract: International audience; Alloy material selection for sustainable, efficient, and cost-effective use in components is a key requirement for both power generation and aerospace sectors. Superalloys are manufactured using a combination of different elements, selected carefully to balance mechanical performance and environmental resistance to be used in a variety of different service conditions. Therefore, a fundamental understanding of each element is critical to alloy design. In this paper, the interaction of alloy chemistry, particularly chromium as a corrosion-resistant element along with titanium and molybdenum, and their effect on alloys performance for the relevant gas turbine industries were discussed. Based on the findings, the single-crystal alloy is found to be a better corrosion resistant alloy exhibited higher corrosion resistance in comparison to polycrystal alloys and proved that microstructure has a significant impact on alloy performance. This study also established that molybdenum level in chromia former alloys can significantly enhance the corrosion damage.
Published: 2023

7. ADOPTING A SUSTAINABLE URBAN DESIGN TO IMPROVE THERMAL COMFORT IN AN ARID CLIMATE

Author: Ridha, Suaad, Ginestet, Stéphane, Lorente, Sylvie, Al-Mustansiriyah University, Laboratoire Matériaux et Durabilité des constructions (LMDC), 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), and Villanova University [USA]
Subjects: [SPI]Engineering Sciences [physics]
Abstract: Greenery strategies and shaded pedestrian passages have become requirements for designing smart cities in developed countries. One of the most difficult challenges for designers is designing cities in hot and arid climates while maintaining a proper level of outdoor thermal comfort. The designers focus on creating a comfortable climate for people throughout the afternoon under the hot sun, particularly in countries where summer temperatures rise excessively for more than seven months per year, as in Iraq. This study compares two Baghdad cities: Haifa Street, which was built in 1984 on a Western design pattern, and the second city, which the researchers designed according to the requirements of construction in an arid climate, such as street and building orientation, aspect ratio, sky view factor, the influence of courtyards, and the role of albedo. The second city is planned to cover the same total area as the first. The results of the two cities were compared and analyzed using ENVI-met software. To conduct a comparison between the two cities on a typical summer day, two indices, PMV and Tmrt, were used. The results showed that the proposed new city design reduced Tmrt and PMV, contributing to improved thermal comfort. The proposed design reduced the Tmrt value in the model by 10.5°C in proportions of 90% of the total urban area. Furthermore, the suggested design offers superior thermal values on a typical summer day than Haifa Street.
Published: 2023

8. Integrated modeling of heat transfer, shear rate, and viscosity for simulation-based characterization of polymer coalescence during material extrusion

Author: Shahriar Bakrani Balani, Hossein Mokhtarian, Eric Coatanéa, France Chabert, Valérie Nassiet, Arthur Cantarel, Tampere University, Automation Technology and Mechanical Engineering, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), and Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)
Subjects: 214 Mechanical engineering, 213 Electronic, automation and communications engineering, electronics, Strategy and Management, [SPI.MECA.THER]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Thermics [physics.class-ph], Management Science and Operations Research, Industrial and Manufacturing Engineering, [SPI.MECA.MEFL]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Fluids mechanics [physics.class-ph], [SPI.MAT]Engineering Sciences [physics]/Materials
Abstract: The material extrusion process (MEX), also known as the fused filament fabrication process, has attracted attention in the manufacturing industry. A major obstacle to further application of the technology is the lack of mechanical strength due to the weak interlayer strength and poor coalescence between the adjacent beads. Understanding the effect of printing parameters on the coalescence of the adjacent beads is a step toward the improvement of the process. In this study, a novel two-phase flow numerical simulation approach coupled with heat transfer simulation has been applied to the high-viscosity polymers to determine the coalescence in the MEX process. The influence of printing temperature, substrate temperature, and the temperature of the printing chamber, as well as material deposition strategy (unidirectional and bidirectional) on the coalescence of the beads, has been investigated by numerical simulation and validated by experimental study. The modeling approach is applied to Glycerol, Polyether ether ketone (PEEK) and Polylactic acid (PLA). The results show that increasing temperature points (substrate temperature, chamber temperature, and printing temperature), increase the coalescence between the beads in the MEX process. The heat transfer model reveals that the cooling rate of the deposited bead in the MEX process is relatively high, and hence, the time window for reaching the coalescence between beads/layers is short. The heat transfer model also indicates that deposition of the further layers and beads does not influence the coalescence. The coalescence in the bidirectional deposition is higher compared to the unidirectional all conditions remaining similar. Unidirectional deposition leads to a uniform coalescence between the beads. However, the coalescence is not uniform for bidirectional deposition. The main novelty of this research is to simultaneously model heat transfer, shear rate and coalescence for numerical simulation to study the effect of printing parameters on the coalescence in the MEX process. Since the modeling of coalescence is time-consuming, two empirical equations based on obtained results have been proposed to predict the coalescence for PLA and PEEK separately. publishedVersion
Published: 2023

9. Experimental investigation of impacted multidirectional laminates under compressive static and cyclic loading

Author: Jia, Zijiao, Garnier, Christian, Pastor, Marie-Laetitia, Rousseau, Jérôme, Gong, Xiaojing, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Laboratoire Génie de Production (LGP), Ecole Nationale d'Ingénieurs de Tarbes (ENIT), Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT), Département de Recherche en Ingénierie des Véhicules pour l'Environnement [Nevers] (DRIVE), and Université de Bourgogne (UB)-Université Bourgogne Franche-Comté [COMUE] (UBFC)
Subjects: [SPI]Engineering Sciences [physics], QIQH laminates, Impact damage, Post-impact compression fatigue, Infrared thermography
Abstract: International audience; In this paper, the static and fatigue behaviors under compression of Multi-Directional (MD) Carbon Fiber Reinforced Polymer (CFRP) laminates with impact damage were investigated. After low-velocity impact performed on three 24-ply Quasi-Isotropic Quasi-Homogeneous (QIQH) laminates having different stacking sequences, the influence of the distribution of interfaces between two plies on the compression after impact and post-impact compression fatigue properties was evaluated. The damages on the surfaces and internal delamination were accessed via visual and optical observation and ultrasonic C-scan inspection. The thermographic approach, which has been developed and validated on numerous non-impacted composite materials, was applied for the rapid determination of the fatigue limit together with the S-N curves of post-impact fatigue specimens.Experimental results showed that with 5 J impact energy, the three stacking sequences gave similar impact results. The residual strengths measured by compression after impact tests were also similar to each other, so did the global damage modes. The determined fatigue limits of impacted specimens of different stacking sequences were nearly identical and the predicted S-N curves were also close to each other despite the exact crack propagation and orientation were not the same, under both compressive static and cyclic loads.
Published: 2023

10. An Empirical Approach for Mechanical Behavior Characterization of a Small Diameter Cold-Drawn Steel Wire with a Three-Point Bending Test

Author: Julien Vaïssette, Manuel Paredes, Catherine Mabru, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), and Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)
Subjects: 3-point bending test, characterization approach, [PHYS.MECA.GEME]Physics [physics]/Mechanics [physics]/Mechanical engineering [physics.class-ph], Cold-drawn wire, Cold-drawn wire 3-point bending test characterization approach
Abstract: International audience; Industrial spring manufacturers have increasingly high production rates with ever finer dimensional requirements. Today, they use tensile tests to evaluate the mechanical behavior of the wires they use to produce their springs. However, this type of test is not easy to handle in an industrial context, because of all the requirements needed for tensile testing, especially when it is done on small diameter wires. Thus, spring manufacturers are interested in replacing the conventional tensile testing by a much simpler and quicker testing. This work proposes an empirical approach for mechanical behavior characterization of small diameter wires, which relies on a three-point bending test and a material isotropy assumption. This approach is designed to fit into an industrial process because it offers a sufficiently accurate characterization of the wires for industrial purpose, and it avoids the biases that can be introduced by the tensile testing method. In this article, this characterization approach was applied to a cold-drawn 0.8mm wire, made of AISI 302 austenitic steel, with very satisfying results.
Published: 2023

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

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

12. '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

13. Fatigue life determination based on infrared thermographic data for MultiDirectional (MD) CFRP composite laminates

Author: Jia, Zijiao, Pastor, Marie-Laetitia, Garnier, Christian, Gong, Xiaojing, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Ecole Nationale d'Ingénieurs de Tarbes (ENIT), Institut National Polytechnique (Toulouse) (Toulouse INP), and Université de Toulouse (UT)-Université de Toulouse (UT)
Subjects: [SPI]Engineering Sciences [physics], Multidirectional CFRP laminates Fatigue life Infrared thermography Damage accumulation 3 parameter model
Abstract: International audience; Infrared thermography is a useful tool for the rapid determination of fatigue properties. A previously proposed fatigue life model, which combines the stiffness degradation k(N) with thermographic data ΔT stab , has been successfully applied to UD and ±45 • CFRP laminates. In view of more complex damage mechanisms in multidirectional laminates, the model is modified in this work to overcome the conservative predictions. The S-N curves determined by the modified model are compared with the experimental results of traditional fatigue tests on Quasi-Isotropic (QI) and cross-ply CFRP laminates. Very good consistency was observed. In particular, the S-N curve corresponding to fatigue life of N fl = 10 6 cycles is conservative compared to that from the traditional fatigue test results, but the maximum safety factors are no more than 1.15 and 1.08 for QI and cross-ply laminates, respectively. Both S-N curves corresponding to N fl = 10 7 cycles for two tested laminates lie within the 95% confidence interval of traditional experimental results. Therefore, based on infrared thermographic data, the modified model proposed in this study is more general. It allows to determine the S-N curves of QI and cross-ply CFRP laminates just in about ten hours of testing machine time instead of one month and a half using traditional fatigue tests, even though more experimental data (other types of MD stacking sequences, composite materials, under other fatigue modes, etc.) are necessary to demonstrate the applicability of modified model to all types of MD laminates.
Published: 2023

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

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

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

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

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

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

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

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

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

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

19. 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

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

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

21. Data maps for material identification in helical milling by spindle power monitoring

Author: Deshpande, Sughosh, Bouzid, Abdallah, Lagarrigue, Pierre, Landon, Yann, Araujo, Anna Carla, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), and Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)
Subjects: Smart machining, General Earth and Planetary Sciences, Aerospace stacks, Orbital drilling, [SPI.MECA]Engineering Sciences [physics]/Mechanics [physics.med-ph], Specific force coefficients, CNC internal sensors, General Environmental Science
Abstract: International audience; Hole making on stacked aerospace materials is a major operation during aircraft assembly which poses significant challenges during manufacturing because of different material machinability. Strategies involving smart machining including adapting proper cutting conditions using real time monitoring can lead to significant improvements. This paper is a continuation of our research that uses data map methodology characterized by different specific force regions for workpiece material identification. In this article, spindle power is monitored utilizing CNC machine internal sensor during helical milling of Aluminium and Titanium alloys in a aerospace stack for estimating cutting coefficients. Our previous research addressed the material detection in circular milling of Aluminium and Titanium alloys independently using a force dynamometer. The result shows the applicability of data map technique consisting of axial force coefficients for material identification in helical milling and highlights the significance of stack sequence.
Published: 2023

22. 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

23. 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

24. Size Effect on the Tensile Mechanical Behavior of Thin Ti6242S Specimens at 723 K and 823 K

Author: Cavé, Kevin, Texier, Damien, Fessler, E., Monceau, D., Poquillon, Dominique, 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), Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), and Safran Aircraft Engines
Subjects: [SPI]Engineering Sciences [physics], Mechanics of Materials, Metals and Alloys, Condensed Matter Physics
Abstract: International audience; The mechanical behavior of titanium-based alloy Ti6242S was investigated under uniaxial tensile loading at 723 K (450 °C) and 823 K (550 °C) under air and argon environments. Microtensile specimens ranging from 1 mm to 100 µm in thickness were tested to investigate the influence of the decrease in thickness on mechanical properties. Fractographic analyses were carried out using scanning electron microscopy. At 450 °C and 550 °C, a decrease in yield strength, ultimate tensile strength, and strain-to-failure with decreasing thickness was observed. These drops in the macroscopic tensile properties of the thinnest specimens result from a combination of oxidation, which further impairs the specimens with a high surface-to-volume ratio, and the overall lower number of colonies of α lamellae contained in thinner specimens. Ti6242S exhibited dynamic strain aging at 450 °C, especially in specimens with thickness below 500 µm.
Published: 2022

25. Influence of abrasive water jet and conventional drilling on the fatigue performance of hybrid carbon/flax laminates

Author: Braedon Hoekstra, Kamal Kolasangiani, Atefeh Shekarian, Donatus CD Oguamanam, Redouane Zitoune, Habiba Bougherara, Ryerson University [Toronto], Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), and Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)
Subjects: [SPI]Engineering Sciences [physics], Mechanical Engineering, General Materials Science
Abstract: International audience; Most of the research on hybrid natural fiber composites has been focused on non-structural applications. The aim of this research is to improve the understanding of how to use hybrid natural fiber composites for structural applications, such as in the aerospace and automotive industries. The joining of subassemblies with rivets, bolts, or screws is a prominent feature in these industries, which implies that the presence of holes in the structural members is unavoidable. The study of the effect of holes on the mechanical behavior of these members is therefore imperative, especially given that holes are stress risers. An important factor in the design of open-hole hybrid flax composites is their fatigue behavior under cyclic loading because it accounts for most failures in composite structures. The investigation of this behavior is reported in this study where three types of 16-ply symmetric hybrid composites that were manufactured using woven carbon (C) and unidirectional flax (F), namely, unidirectional (CF[0]), cross-ply (CF[0/90]) and angle-ply (CF[[Formula: see text] 45]) are employed. A circular hole was made in the center of each specimen using either an abrasive water jet or conventional drilling methods. The observed machining-induced critical defect was delamination, which manifested in three forms: peel-up, push-out, and secondary. Stepwise fatigue tests were conducted to determine the damage evolution and high-cycle fatigue strength of each layup. The damage evolution of the material was assessed via stiffness damage, thermographic methods, and dissipated energy per cycle. It was observed that CF[0] layups are unaffected by the machining process and they have an identical high-cycle fatigue strength. For the CF[0/90] and CF[[Formula: see text] 45] layups, conventional drilling specimens have a higher high-cycle fatigue strength than their abrasive water jet counterparts.
Published: 2022

26. Not All 3MC States Are the Same: The Role of 3MCcis States in the Photochemical N∧N Ligand Release from [Ru(bpy)2(N∧N)]2+ Complexes

Author: Katie Eastham, Paul A. Scattergood, Danny Chu, Rayhaan Z. Boota, Adrien Soupart, Fabienne Alary, Isabelle M. Dixon, Craig R. Rice, Samantha J. O. Hardman, Paul I. P. Elliott, University of Huddersfield, 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 University of Manchester [Manchester]
Subjects: Inorganic Chemistry, [CHIM]Chemical Sciences, Physical and Theoretical Chemistry
Abstract: International audience; Ruthenium(II) complexes feature prominently in the development of agents for photoactivated chemotherapy, however, the excited state mechanisms by which photochemical ligand release operate remain unclear. We report here a systematic experimental and computational study of a series of complexes [Ru(bpy)2(N^N)]2+ (bpy = 2,2'-bipyridyl; N^N = bpy (1), 6-methyl-2,2'-bipyridyl (2), 6,6'-dimethyl-2,2'-bipyridyl (3), 1-benzyl-4-(pyrid-2-yl)-1,2,3-triazole (4), 1-benzyl-4-(6-methylpyrid-2-yl)-1,2,3-triazole (5), 1,1'-dibenzyl-4,4'-bi-1,2,3-triazolyl (6)) in which we probe the contribution to the promotion of photochemical N^N ligand release of the introduction of sterically encumbering methyl substituents and the electronic effect of replacement of pyridine by 1,2,3-triazole donors in the N^N ligand. Complexes 2 to 6 all release the ligand N^N on irradiation in acetonitrile solution to yield cis-[Ru(bpy)2(NCMe)2]2+ with resultant photorelease quantum yields that at first seem counter-intuitive and span a broad range. The data show that incorporation of a single sterically encumbering methyl substituent on the N∧N ligand (2 and 5) leads to a significantly enhanced rate of triplet metal-to-ligand charge-transfer (3MLCT) state deactivation but with little promotion of photoreactivity, whereas replacement of pyridine by triazole donors (4 and 6) leads to a similar rate of 3MLCT deactivation but with much greater photochemical reactivity. The data reported here, discussed in conjunction with previously reported data on related complexes, suggest that monomethylation in 2 and 5 sterically inhibits the formation of a 3MCcis state but promotes the population of 3MCtrans states which rapidly deactivate 3MLCT states and are prone to mediating ground-state recovery. On the other hand, increased photochemical reactivity in 4 and 6 seems to stem from the accessibility of 3MCcis states. The data provide important insights into the excited-state mechanism of photochemical ligand release by Ru(II) tris-bidentate complexes.
Published: 2022

27. Experimental Study on the Behaviour of Short Columns Confined by Waste Plastic Bags-Epoxy Composites

Author: Shaban Shahzad, Rashid Hameed, Syed Asad Ali Gillani, Muhammad Rizwan Riaz, Umair Hameed, Khurram Gulzar, Laboratoire Matériaux et Durabilité des constructions (LMDC), 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), University of Engineering & Technology Lahore (UET), Water & Sanitation Agency (Lahore), and Punjab Government Housing Society (Lahore)
Subjects: retrofitting techniques, [PHYS]Physics [physics], seismic parameters, nylon, Waste plastic bags, General Medicine, short column
Abstract: An experimental study was carried out to investigate the behaviour of short column confined by waste plastic bags and nylon strips and findings of this study are presented in this paper. Eight reinforced concrete (RC) short columns were casted. Among them two specimens were named as control, while remaining six specimens were divided into three groups [two specimens for each group] based on different confinement techniques investigated in this study. In retrofitting technique 1 (RT-1), RC short columns were externally confined by full wrap of plastic bags, while in retrofitting techniques 2 (RT-2) and 3 (RT-3), confinement was provided to the short columns by stirrups of nylon and plastic bags with 25 mm clear spacing, respectively. The testing under compression loading was performed on UTM of 100T capacity. From the results obtained, seismic parameters such as ductility, fracture energy before peak and after peak, factor k* and load-displacement response were studied. The results indicated that RC short column confined by RT-1 (full wrap) gives better performance in terms of ductility and fracture energy after peak. Increase in the ductility of RT-1 specimen was about 25% as compared to the control one. Moreover, post-peak fracture energy exhibited by short column confined through techniques RT-1 and RT-2 was 132 and 125 N/mm as compared to control one with 14 N/mm of fracture energy. The experimental observations further indicated that the failure of control specimen was sudden showing high brittleness while the failure of confined specimens by RT-1 and RT-2 techniques was observed to be gradual giving some warning before final failure.
Published: 2022

28. 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

29. A fully non-invasive hybrid IGA/FEM scheme for the analysis of localized non-linear phenomena

Author: Evgeniia Lapina, Paul Oumaziz, Robin Bouclier, Jean-Charles Passieux, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Institut de Mathématiques de Toulouse UMR5219 (IMT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Multiscale, Applied Mathematics, Mechanical Engineering, Computational Mechanics, Industrial FE code, Ocean Engineering, Numerical Analysis (math.NA), Bézier extraction, Computational Mathematics, Computational Theory and Mathematics, [SPI.MECA.STRU]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Structural mechanics [physics.class-ph], Isogeometric Analysis, FOS: Mathematics, Non-invasive global/local coupling, Mathematics - Numerical Analysis
Abstract: This work undertakes to combine the interests of IsoGeometric Analysis (IGA) and standard Finite Element Methods (FEM) for the global/local simulation of structures. The idea is to adopt a hybrid global-IGA/local-FEM modeling, thereby benefiting from: (i) the superior geometric description and per-Degree-Of-Freedom accuracy of IGA for capturing global, regular responses, and (ii) the ability of FEM to compute local, strongly non-linear or even singular behaviors. For the sake of minimizing the implementation effort, we develop a coupling scheme that is fully non-invasive in the sense that the initial global spline model to be enriched is never modified and the construction of the coupling operators can be performed using conventional FE packages. The key ingredient is to express the FEM-to-IGA bridge, based on B{\'e}zier extraction, to transform the initial global spline interface into a FE one on which the local FE mesh can be constructed. This allows to resort to classic FE trace operators to implement the coupling. It results in a strategy that offers the opportunity to simply couple an isogeometric code with any robust FE code suitable for the modelling of complex local behaviors. The method also easily extends in case the users only have at their disposal FE codes. This is the situation that is considered for the numerical illustrations. More precisely, we only make use of the FE industrial software Code Aster to perform efficiently and accurately the hybrid global-IGA/local-FEM simulation of structures subjected locally to cracks, contact, friction and delamination., Comment: Computational Mechanics, Springer Verlag, 2022
Published: 2022

30. Design and synthesis of multi-targeted nanoparticles for gene delivery to breast cancer tissues

Author: Mehdi Afrouz, Amin Amani, Ali Eftekhari, Christophe Coudret, Sabry G. Elias, Zainab Ahmadian, Mohammad Taghi Alebrahim, Interactions moléculaires et réactivité chimique et photochimique (IMRCP), Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), IDeAS - Interfaces Dynamiques et Assemblages Stimulables (IDeAS), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT), and University of Mohaghegh Ardabili
Subjects: Pharmacology, [CHIM]Chemical Sciences, General Medicine
Abstract: Biocompatibility of nanoparticles is the most essential factor in their use in clinical applications. In this study, hyperbranched spermine (HS), hyperbranched spermine-polyethylene glycol-folic acid (HSPF), and hyperbranched spermine-polyethylene glycol-glucose (HSPG) were synthesized for DNA protection and gene delivery to breast cancer cells. The synthesis of HSPG and HSPF was confirmed using proton nuclear magnetic resonance (H-NMR), Fourier-transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA) spectroscopy. The HS/DNA, HSPF/DNA, HSPG/DNA, and hyperbranched spermine-polyethylene glycol-folic acid/glucose/DNA (HSPFG/DNA) nanoparticles were prepared by combining different concentrations of HS, HSPF, and HSPG with the same amount of DNA. The ability of HS, HSPF, and HSPG to interact with DNA and protect it against plasm digestion was evaluated using agarose gel. Moreover, in vivo and in vitro biocompatibility of HSPF/DNA, HSPG/DNA, and HSPFG/DNA was investigated using MTT assay and calculating weight change and survival ratio of BALB/c mice, respectively. The results of agarose gel electrophoresis showed that HS, HSPF, and HSPG have the high ability to neutralize the negative charge of DNA and protect it against plasma degradation. The results of in vivo cytotoxicity assay revealed that the HSPF/DNA, HSPG/DNA, and HSPFG/DNA nanoparticles have good biocompatibility on female BALB/c mice. In vitro and in vivo transfection assays revealed that functionalization of the surface of HS using polyethylene glycol-folic acid (HSPF) and polyethylene glycol-glucose (HSPG) significantly increases gene delivery efficiency in vitro and in vivo. These results also showed that gene transfer using both HSPF and HSPG copolymers increases gene transfer efficiency compared to when only one of them is used. The HSPFG/DNA nanoparticles have a high potential for use in therapeutic applications because of their excellent biocompatibility and high gene transfer efficiency to breast cancer tissue.
Published: 2022

31. Relationship between both thickness and degree of crystallisation of BN interphases and the mechanical behaviour of SiC/SiC composites

Author: Héloïse Delpouve, Gérald Camus, Stéphane Jouannigot, Bruno Humez, Hervé Plaisantin, Claudie Josse, Sylvain Jacques, 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), Centre de microcaractérisation Raimond Castaing (Centre Castaing), 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)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), and Université de Toulouse (UT)
Subjects: [PHYS.MECA.MEMA]Physics [physics]/Mechanics [physics]/Mechanics of materials [physics.class-ph], ceramic matrix composite, Mechanics of Materials, Mechanical Engineering, TEM, General Materials Science, fibre push-out, In-plane shear tests, interphase, FIB-SEM
Abstract: International audience; SiC/BN/SiC-Si single-ply composites with Hi-Nicalon STM fibres were synthesised by chemical vapour infiltration and the liquid route. These are model composites representing the behaviour of industrial composites intended to be used as structural parts in the hot sections of aeronautical engines. Four interphases with two different degrees of crystallisation and, in each case, two different thicknesses were tested. The interfacial shear stress measured by fibre push-out test is significantly higher when the crystallisation degree of the BN interphase is low, yet in this case it decreases with the thickness of the interphase. This higher interfacial bonding is also associated, albeit less significantly, with better macromechanical properties as measured by tensile and shear tests. The cracks observed in the composite with different microscopy techniques are also less long and open. Depending on the interphases, the debonds are more or less pronounced and occur preferentially at different locations in the interfacial system.
Published: 2022

32. Luminescent fac-[ReX(CO)3(phenyl-pyta)] (X = Cl, Br, I) complexes: influence of the halide ligand on the electronic properties in solution and in the solid state

Author: Alexandre Poirot, Corinne Vanucci-Bacqué, Béatrice Delavaux-Nicot, Nathalie Saffon-Merceron, Charles-Louis Serpentini, Nadine Leygue, Florence Bedos-Belval, Eric Benoist, Suzanne Fery-Forgues, Synthèse et Physico-Chimie de Molécules d'Intérêt Biologique (SPCMIB), 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 chimie de coordination (LCC), Université de Toulouse (UT), Interactions moléculaires et réactivité chimique et photochimique (IMRCP), Université de Toulouse (UT)-Institut Ecologie et Environnement (INEE), Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Fédération de Recherche Fluides, Energie, Réacteurs, Matériaux et Transferts (FERMAT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS), IDeAS - Interfaces Dynamiques et Assemblages Stimulables (IDeAS), and Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie de Toulouse (ICT)
Subjects: Rhenium, Halogen, Crystal, Electrochemistry, [CHIM.COOR]Chemical Sciences/Coordination chemistry, Physical and Theoretical Chemistry, Photoluminescence, DFT
Abstract: International audience; Tricarbonylrhenium(I) complexes that incorporate a chloride ligand are promising photoluminescent materials, but those incorporating a bromide or iodide ligand have received very little attention regarding their solid-state properties. In this work, three rhenium(I) complexes differing only by the nature of their halide ligand (X = Cl, Br, and I) were compared. They are based on a fac-[ReX(CO)3(N^N)] framework where the N^N bidentate ligand is a 3-(2-pyridyl)-1,2,4-triazole unit functionalized by an appended phenyl group. DFT calculations showed that the character of the lowest energy transitions progressively changes from Re → N^N ligand (MLCT) to X → N^N ligand (XLCT) when increasing the size of the halogen atom. Regarding the electrochemical behavior, the chloride and bromide complexes 1-Cl and 1-Br were similar, while the iodide complex 1-I exhibited a strikingly different electrochemical signature in oxidation. From a spectroscopic viewpoint, all three complexes emitted weak red–orange phosphorescence in dichloromethane solution. However, in the solid state, marked differences appeared. Not only was 1-Cl a good emitter of yellow light, but it had strong solid-state luminescence enhancement (SLE) properties. In comparison, 1-Br and 1-I were less emissive and they showed better mechanoresponsive luminescence (MRL) properties, probably related to a loose molecular arrangement in the crystal packing and to the opening of vibrational non-radiative deactivation pathways. This study highlights for the first time how the nature of the halide ligand in this type of complex allows fine tuning of the solid-state optical properties, for potential applications either in bio-imaging or in the field of MRL-active materials.
Published: 2022

33. Stacking sequence optimization of composite tubes submitted to crushing using the discrete ply model (DPM)

Author: S. Anand, J.-E. Chambe, C. Bouvet, S. Rivallant, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), and Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)
Subjects: finite element model, specific energy absorption, Mechanics of Materials, Mechanical Engineering, General Mathematics, crushing, General Materials Science, [SPI.MECA.MSMECA]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Materials and structures in mechanics [physics.class-ph], Discrete ply model, Civil and Structural Engineering
Abstract: International audience; The purpose of this study is to study the applicability of Discrete Ply Modeling (DPM) to crushing of composite tubes and to study the effect of stacking sequence and trigger geometry on the Specific Energy Absorption (SEA). The model was first validated with experimental results after which various stacking sequences were simulated to optimize it with an aim to increase the SEA.The stacking sequence [90/02/90/03/90/0/90] performed the best in terms of SEA value. As a result, the confidence of the DPM has been proven for some draping sequences but seems to be less confident to simulate the trigger effect.
Published: 2022

34. Stereospecific Polymerization of Bulky Methacrylates Using Organocatalyst in Strong Donating Solvent via Self-Controlled Mechanism

Author: Yangyang Sun, Ambre Carpentier, Yixin Zhang, Biwei Weng, Yaoyao Ling, Laurent Maron, Miao Hong, Shanghai Institute of Organic Chemistry (SIOC), Chinese Academy of Sciences [Beijing] (CAS), 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 University of Chinese Academy of Sciences [Beijing] (UCAS)
Subjects: Polymers and Plastics, Organic Chemistry, COORDINATION POLYMERIZATION, ANIONIC-POLYMERIZATION, PROTON-TRANSFER POLYMERIZATION, MEDIATED POLYMERIZATION, METHYL-METHACRYLATE, LIVING POLYMERIZATION, Inorganic Chemistry, N-HETEROCYCLIC CARBENES, Materials Chemistry, [CHIM]Chemical Sciences, RADICAL POLYMERIZATION, (METH)ACRYLIC MONOMERS, POLAR DIVINYL MONOMERS
Published: 2022

35. Experimental and numerical compressive tests on curved laminate structures with embedded wrinkles

Author: Journoud, Pierre, Bouvet, Christophe, Castanié, Bruno, Ratsifandrihana, Leon, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), and Segula Technologies [France]
Subjects: Mechanics of Materials, Mechanical Engineering, General Mathematics, [SPI.MECA.MEMA]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Mechanics of materials [physics.class-ph], General Materials Science, Civil and Structural Engineering
Abstract: International audience
Published: 2022

36. Energy Efficiency of Resistive High Field Magnets: Aspects of Magnet Technology, Power Supply Operation and Field Quality

Author: Kevin Paillot, Francois Debray, Cedric Grandclement, Steffen Kramer, Christophe Trophime, Benjamin Vincent, Laboratoire national des champs magnétiques intenses - Toulouse (LNCMI-T), 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), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA)
Subjects: [PHYS]Physics [physics], Load modeling, Superconducting magnets, Magnetic liquids, Resistance, Magnetic field measurement, Electrical and Electronic Engineering, Condensed Matter Physics, Magnetic separation, Windings, Electronic, Optical and Magnetic Materials
Abstract: International audience
Published: 2022

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

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

38. Mode I delamination R-curve in poplar laminated veneer lumber

Author: Peignon, Axel, Serra, Joël, Gélard, L., Cantarel, Arthur, Eyma, Florent, Castanié, B., Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), and Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)
Subjects: Double Cantilever Beam (DCB), [SPI]Engineering Sciences [physics], Delamination, Laminated veneer lumber (LVL), Fiber bridging, Wood veneers, R-curve
Abstract: International audience; Recent studies have shown that plywood and laminated veneer lumber are very efficient crashworthiness materials. Therefore, there is a need to determine the fracture toughness of these wood composite materials to be able to model their static and dynamic damage behavior. This study reports the results of the delamination propagation of plywood under mode I loading. Two different double cantilever beam specimens made of poplar were compared: one with an interfacial fiber orientation of 0°/0° and the second with 0°/90°. Failure scenarios and patterns are analyzed to establish a comparison between the two configurations and compute consistent R-curves.
Published: 2023

39. Mechanical behaviour of wollastonite-based cement composites incorporating fibres and recycled rubber aggregates

Author: Ajoku, Chinedu, Turatsinze, Anaclet, Abou-Chakra, Ariane, Laboratoire Matériaux et Durabilité des constructions (LMDC), 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), and Université de Toulouse (UT)
Subjects: [SPI.GCIV]Engineering Sciences [physics]/Civil Engineering
Published: 2023

40. Identification of vibration damping in 3D-printed lattice structures

Author: Tanays, Rémy, Castro Moreno, Antonio, Jaulent, Aude, Filloux, Benoit, Barriere, Ludovic, Michon, Guilhem, Sanches, Leonardo, Fabries, Christophe, IRT Saint Exupéry - Institut de Recherche Technologique, Thales Alenia Space [Toulouse] (TAS), THALES [France], Cap Gemini [Amsterdam], Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), and Institut Supérieur de l'Aéronautique et de l'Espace [ISAE-SUPAERO]
Subjects: [SPI.ACOU]Engineering Sciences [physics]/Acoustics [physics.class-ph], [SPI]Engineering Sciences [physics], [SPI.MECA.VIBR]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Vibrations [physics.class-ph], [SPI.SIGNAL]Engineering Sciences [physics]/Signal and Image processing
Abstract: International audience; Identification of vibration damping in 3D-printed lattice structures
Published: 2023

41. Estimation of the piezoelectric factor in nonlinear transducers

Author: Peyrouse, Floriane, Michon, Guilhem, Chesne, Simon, Jean, Frederic, Aubry, Alice, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Laboratoire de Mécanique des Contacts et des Structures [Villeurbanne] (LaMCoS), Institut National des Sciences Appliquées de Lyon (INSA Lyon), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Université de Lyon-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), and Institut Supérieur de l'Aéronautique et de l'Espace [ISAE-SUPAERO]
Subjects: [SPI.ACOU]Engineering Sciences [physics]/Acoustics [physics.class-ph], [SPI]Engineering Sciences [physics], [SPI.MECA.VIBR]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Vibrations [physics.class-ph], [SPI.SIGNAL]Engineering Sciences [physics]/Signal and Image processing
Abstract: International audience; Estimation of the piezoelectric factor in nonlinear transducers
Published: 2023

42. ON THE NON-INVASIVE ADAPTIVE SPLINE REGULARIZATION OF FINITE ELEMENT DIGITAL IMAGE CORRELATION

Author: Dufour, John-Eric, Bouclier, Robin, Rouwane, Ali, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Institut de Mathématiques de Toulouse UMR5219 (IMT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: hierarchical B-splines, free-form deformation, [PHYS.MECA.SOLID]Physics [physics]/Mechanics [physics]/Solid mechanics [physics.class-ph], digital image correlation, stereo-correlation, [MATH]Mathematics [math], adaptive refinement
Abstract: International audience; Finite-Element Digital Image Correlation (FE-DIC) now appears highly relevant in the experimental mechanics community thanks to its direct bridge with simulation. However, using the fine FE mesh generated for accurate simulation inevitably requires the proper regularization of the inverse DIC problem. Here, Truncated Hierarchical B-Splines (THBS) are considered in a Free-Form-Deformation DIC approach to regularize FE-DIC in a strong, non-invasive, and adaptive manner. The idea is to embed the fine FE mesh in a THBS box whose unstructured refinement is automatically performed during the process to arrive at an optimal number of Degrees Of Freedom (DOF) for the solution. The FE DOF are related to the THBS DOF so that we end up with a regularized but conventional FE measured field which can be computed from a standard FE-DIC code. The method is also extended to cover stereo-DIC applications.
Published: 2023

43. ARCHITECTURE-DRIVEN DIGITAL VOLUME CORRELATION FOR MEASURING THE DEFORMATION OF THE CELL-STRUTS IN A CELLULAR MATERIAL UNDERGOING CRUSHING

Author: Rouwane, Ali, Bouclier, Robin, Passieux, Jean-Charles, Périé, Jean-Noël, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), Institut de Mathématiques de Toulouse UMR5219 (IMT), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: mechanical regularization, image-based modelling, X-ray microtomography, [PHYS.MECA.SOLID]Physics [physics]/Mechanics [physics]/Solid mechanics [physics.class-ph], cellular materials, [MATH]Mathematics [math], digital volume correlation
Abstract: International audience; Measuring displacement and strain fields at low observable scales of complex microstructures such as cellular materials still remains a challenge in experimental mechanics, often because of images with low definition and poor texture at this scale. Here, we develop a Digital Volume Correlation (DVC) method that allows to measure the deformation of the cell-struts of a cellular material undergoing crushing. It consists of a DIC method assisted with a physically sound weak regularization using an elastic finite-element image-based model at the architecture scale. With this technique, the non-linear response at the architecture scale, in particular local buckling, of a polyurethane foam under compression, is properly described.
Published: 2023

44. Thermodynamically consistent strain hardening variable/driving force, inelastic stored energy and self-heating in dynamic plasticity

Author: Longère, Patrice, Institut Clément Ader (ICA), Institut Supérieur de l'Aéronautique et de l'Espace (ISAE-SUPAERO)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-IMT École nationale supérieure des Mines d'Albi-Carmaux (IMT Mines Albi), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT), and Agence de l’Innovation de Défense (AID), DGA, France [grant number 2019 65 0068/METRO]
Subjects: Irreversible thermodynamics, Plasticity, Self-heating, [SPI.MECA.MEMA]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Mechanics of materials [physics.class-ph], Strain hardening, Inelastic stored energy
Abstract: International audience; Accounting for self-heating and subsequent thermal softening in dynamic plasticity requires an accurate estimationof the mechanical dissipation rate which is by definition the difference between the plastic work rate and theinelastic stored energy rate. Yet, in constitutive modeling, the evaluation of the inelastic stored energy stronglydepends on the adopted approach, viz. Irreversible thermodynamics vs microstructure-motivated approach, and,whatever the approach, does not yet lead to realistic results in terms of self-heating. The aim of the present studyis to attempt to conciliate both above mentioned approaches by building constitutive models that relate strainhardening, inelastic stored energy and self-heating in a consistent way. The models in question are developed inagreement with experimental results obtained on five high-strength steels.
Published: 2023

45. Introduction to the Peter M. W. Gill special issue

Author: Head-Gordon, Martin, Gilbert, Andrew T. B., Loos, Pierre-François, Radom, Leo, University of California [Berkeley] (UC Berkeley), University of California (UC), Groupe Méthodes et outils de la chimie quantique (LCPQ) (GMO), 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), School of Chemistry, The University of Sydney, and The University of Sydney
Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Abstract: A short scientific biography of Peter M. W. Gill, a prominent theoretical chemist, is reported as the introduction to a collection of manuscripts comprising a Special Issue in his honour.
Published: 2023

46. Desorption Mechanism of a Pesticide from a Hydrated Calcium Montmorillonite Unraveled by Molecular Dynamics Simulations

Author: Belzunces, Bastien, Hoyau, Sophie, Cuny, Jérôme, Bessac, Fabienne, Modélisation, Agrégats, Dynamique (LCPQ) (MAD), 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), and Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry
Abstract: Fenhexamid, N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide, a fungicide, is authorized in the European Union to be used in agriculture. Active molecule behavior in the environment and its transfer to environmental components (soil, water, and air) are primordial topics to study to limit environmental pollution. Following a step by step approach, we studied fenhexamid. In previous works, we worked on the fenhexamid pesticide isolated and then on its complexes with one or two Ca2+ and Na+, the most abundant cations in soils, in the gas phase. We also reported theoretical calculations about fenhexamid in interaction with a clay surface: Ca–montmorillonite. In the present paper, potentials of mean force describing overall fenhexamid desorption from a Ca–montmorillonite surface in the presence of water were computed from molecular dynamics simulations combined with umbrella sampling. Several mechanisms were envisaged. The results allow to quantitatively estimate the free energy of desorption and to provide a detailed insight into the hydration sphere of Ca2+ during the desorption process
Published: 2023

47. Surface treatment with silicon-based nanoparticles in Portland cement specimens subjected to physical sulfate attack

Author: Dione Silva, G. Fajardo-San-Miguel, Gilles Escadeillas, Dulce Cruz-Moreno, Laboratoire Matériaux et Durabilité des constructions (LMDC), 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), and Universidad Autonoma de Nuevo Leon [Mexique] (UANL)
Subjects: History, [SPI.GCIV]Engineering Sciences [physics]/Civil Engineering, Polymers and Plastics, Materials Science (miscellaneous), Business and International Management, Industrial and Manufacturing Engineering
Abstract: International audience
Published: 2023

48. Quantized vortex nucleation in collisions of superfluid nanoscopic helium droplets at zero temperature

Author: García-Alfonso, Ernesto, Ancilotto, Francesco, Barranco, Manuel, Pi, Martí, Halberstadt, Nadine, Laboratoire Collisions Agrégats Réactivité (LCAR), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Fédération de recherche « Matière et interactions » (FeRMI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Dipartimento di Fisica e Astronomia 'Galileo Galilei' and CNISM, Università di Padova, via Marzolo 8, 35122 Padova, Italy, Departament FQA, Facultat de Física, Universitat de Barcelona, Av. Diagonal 645, 08028 Barcelona, Spain, and Institute of Nanoscience and Nanotechnology (IN2UB), Universitat de Barcelona, Barcelona, Spain., CALMIP high performance computer center (grant P1039), Grant No. PID2020-114626GB-I00 from the MICIN/AEI/10.13039/501100011033, and COST Action CA21101 'Confined molecular systems: form a new generation of materials to the stars' (COSY) supported by COST (European Cooperation in Science and Technology).
Subjects: Superfluid helium nanodroplets, [PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus], superfluid droplet collision, FOS: Physical sciences, quantum vortices, Physics - Atomic and Molecular Clusters, Atomic and Molecular Clusters (physics.atm-clus)
Abstract: We address the collision of two superfluid 4 He droplets at non-zero initial relative velocities and impact parameters within the framework of liquid 4 He time-dependent density functional theory at zero temperature. In spite of the small size of these droplets (1000 He atoms in the merged droplet) imposed by computational limitations, we have found that quantized vortices may be readily nucleated for reasonable collision parameters. At variance with head-on collisions, where only vortex rings are produced, collisions with non-zero impact parameter produce linear vortices which are nucleated at indentations appearing on the surface of the deformed merged droplet. Whereas for equal-size droplets vortices are produced in pairs, an odd number of vortices can appear when the colliding droplet sizes are different. In all cases vortices coexist with surface capillary waves. The possibility for collisions to be at the origin of vortex nucleation in experiments involving very large droplets is discussed. An additional surprising result is the observation of the drops coalescence even for grazing and distal collisions at relative velocities as high as 80 m/s and 40 m/s, respectively, induced by the long-range Van der Waals attraction between the droplets.
Published: 2023

49. C (1)-Symmetric {cyclopentadienyl/indenyl}-metallocene catalysts: synthesis, structure, isospecific polymerization of propylene and stereocontrol mechanism

Author: Theodosopoulou, Dimitra, Alonso de La Peña, Miguel, Derhamine, Sary Abou, Douair, Iskander, Roisnel, Thierry, Cordier, Marie, Piola, Lorenzo, Fernández-Llamazares, Álvaro, Welle, Alexandre, Maron, Laurent, Carpentier, Jean-François, Kirillov, Evgueni, 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 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), TotalEnergies, and This work was financially supported by TotalEnergies (PhD grants to DT and ID, postdoctoral fellowships to MAP and SAD).
Subjects: Inorganic Chemistry, [CHIM]Chemical Sciences
Abstract: International audience; A series of new Me(2)Si-bridged cyclopentadiene/indene proligands {Me(2)Si(R(2’,5’)(2)-R(3’,4’)(2)-Cp)(R(2),R(4),R(5),R(6)-Ind)H(2)} (1a-j) with various substitutions both on the indene and cyclopentadiene moieties was prepared. The corresponding C(1)-symmetric group 4 ansa-metallocene complexes (M = Zr, Hf), namely, {Me(2)Si(Me(4)Cp)(Ind)}ZrCl(2) (2a-Zr), {Me(2)Si(Me(4)Cp)(2-Me,4-Ph-Ind)}MCl(2) (2b-M), {Me(2)Si(Me(4)Cp)(2-Me,4-Ph,6-tBu-Ind)}ZrCl(2) (2c-Zr), {Me(2)Si(Me(4)Cp)(2-Me,4-Ph,5-OMe,6-tBu-Ind)}MCl(2) (2d-M), {Me(2)Si(Me(4)Cp)(2-R’,4-(3’,5’-tBu(2),4’-OMe-C(6)H(2)),5-OMe,6-tBu-Ind)}ZrCl(2), R’ = Me (2e-Zr), R’ = Et (2f-Zr), {Me(2)Si(2,5-Ph(2)-3,4-Me(2)-Cp)(2-Me,4-(3’,5’-tBu(2),4’-OMe-C(6)H(2)),5-OMe,6-tBu-Ind)}ZrCl(2) (2g-Zr), {Me(2)Si(Me(4)Cp)(2-Me,4-(3’,6’-tBu(2)-carbazol-4’-yl)-Ind)}ZrCl(2) (2h-Zr), {Me(2)Si(2,5-Me(2),3,4-iPr(2)-Cp)(2-Me,4-Ph-Ind)}ZrCl(2) (2i-Zr), {Me(2)Si(2,5-Me(2),3,4-iPr(2)-Cp)(2-Me,4-Ph,6-tBu-Ind)}ZrCl(2) (2j-Zr) and {Me(2)Si(Me(4)Cp)(2-Me-4,5-[a]anthracene-Ind)}MCl(2) (2k-Zr) were synthesized and characterized by NMR spectroscopy and mass spectrometry. The solid-state molecular structures of 2b-Zr, 2d-Zr, 2e-Zr, 2f-Zr, 2j-Zr and 2k-Zr were determined by X-ray crystallography. The zirconocene complexes, once activated with MAO in toluene solution, exhibited propylene polymerization activities at 60 °C up to 161 000 kg(PP) mol(Zr)(-1) h(-1), affording highly isotactic polypropylenes (iPP) with [m](4) up to 96.5% and T(m) up to 157 °C. Also, metallocene complexes 2b-e-Zr were supported on SiO(2)-MAO and evaluated in slurry bulk propylene polymerization at 70 °C, producing iPPs with [m](4) = 91.7-96.6 mol% and low regiodefects (0.2-0.3 mol%) content, with productivities up to 636 000 kg(PP) mol(Zr)(-1) h(-1). DFT calculations allowed rationalizing a polymerization reaction mechanism occurring through "chain-stationary" enchainment with preference for 1,2-insertions.
Published: 2023

50. Are actinyl cations good probes for structure determination in solution by NMR?

Author: Islam, Md. Ashraful, Autillo, Matthieu, Poulin-Ponnelle, Clovis, Tamain, Christelle, Bolvin, Hélène, Berthon, Claude, 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), Commission des méthodes d'analyse du CEA (CETAMA), Département de recherche sur les procédés pour la mine et le recyclage du combustible (DMRC), 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)-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), and ANR-17-CE06-0010,ACTIpNMR,déplacements de RMN paramagnétiques pour les actinides : au délà du modèle des lanthanides(2017)
Subjects: [PHYS]Physics [physics], [CHIM]Chemical Sciences
Abstract: International audience; We report on NMR spectroscopy, CAS based method calculations and X-ray diffraction on An$^V$ and An$^{VI}$ complexes with a neutral and slightly flexible TEDGA ligand. After checking that pNMR shifts mainly arise from pseudo-contact interactions, pNMR shifts have been analyzed considering axial and rhombic anisotropy of the actinyl magnetic susceptibilities. Results are compared to a previous study performed on [An $^{VI}$O$_2$]$^{2+}$ complexes with dipicolinic acid (DPA). It is shown that 5f$^2$ cations (Pu$^{VI}$ and Np$^V$) make very good candidates to obtain the structure of actinyl complexes in solution by $^1$H NMR spectroscopy as shown by the invariance of the magnetic properties to the equatorial ligands, conversely to the Np$^{VI}$ complexes with a 5f$^1$ configuration.
Published: 2023

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