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1. A motion planning approach to 6-D manipulation with aerial towed-cable systems

Author: Institut de Robotica i Informatica Industrial ; Universitat Politécnica de Catalunya - Consejo Superior de Investigaciones Científicas - CSIC (SPAIN), Équipe Robotique et InteractionS (LAAS-RIS) ; Laboratoire d'analyse et d'architecture des systèmes [Toulouse] (LAAS) ; Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS - Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS, European Project : 287617, ICT, FP7-ICT-2011-7, ARCAS(2011), Manubens, Montserrat, Devaurs, Didier, Ros, Lluis, Cortés, Juan, Institut de Robotica i Informatica Industrial ; Universitat Politécnica de Catalunya - Consejo Superior de Investigaciones Científicas - CSIC (SPAIN), Équipe Robotique et InteractionS (LAAS-RIS) ; Laboratoire d'analyse et d'architecture des systèmes [Toulouse] (LAAS) ; Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS - Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS, European Project : 287617, ICT, FP7-ICT-2011-7, ARCAS(2011), Manubens, Montserrat, Devaurs, Didier, Ros, Lluis, and Cortés, Juan
Abstract: International audience, We propose a new approach for the reliable 6-dimensional quasi-static manipulation with aerial towed-cable systems. The novelty of this approach lies in the combination of results deriving from the static analysis of cable-driven manipulators with a cost-based motion-planning algorithm to solve manipulation queries. Such a combination of methods is able to produce feasible paths that do not approach dangerous/uncontrollable configurations of the system. As part of our approach, we also propose an original system that we name the FlyCrane. It consists of a platform attached to three flying robots using six fixed-length cables. Results of simulations on 6-D quasi-static manipulation problems show the interest of the method.

2. Towards Timed Business Process View Generation

Author: ReDCAD ; Unité de Recherche en développement et contrôle d'applications distribuées (REDCAD) ; [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie - [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie, Unité de Recherche en développement et contrôle d'applications distribuées (REDCAD) ; [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie, Équipe Services et Architectures pour Réseaux Avancés (LAAS-SARA) ; Laboratoire d'analyse et d'architecture des systèmes [Toulouse] (LAAS) ; Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS - Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS, European Project : 285132, ICT, FP7-2011-NMP-ICT-FoF, IMAGINE(2011), Cheikhrouhou, Saoussen, Kallel, Slim, Guermouche, Nawal, Jmaiel, Mohamed, ReDCAD ; Unité de Recherche en développement et contrôle d'applications distribuées (REDCAD) ; [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie - [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie, Unité de Recherche en développement et contrôle d'applications distribuées (REDCAD) ; [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie, Équipe Services et Architectures pour Réseaux Avancés (LAAS-SARA) ; Laboratoire d'analyse et d'architecture des systèmes [Toulouse] (LAAS) ; Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS - Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS, European Project : 285132, ICT, FP7-2011-NMP-ICT-FoF, IMAGINE(2011), Cheikhrouhou, Saoussen, Kallel, Slim, Guermouche, Nawal, and Jmaiel, Mohamed
Abstract: International audience, Nowadays, the OMG standard business process model and notation BPMN is gaining widespread use in the business world. In this context, several underlying issues must be considered. In this paper, we are particularly interested in the problem of getting control over the business process outsourcing through views generation. Indeed, the concept of views is essential since it allows organizations to choose the parts that can be exposed and to keep secret the critical parts of their business processes. In this context, we are specially interested in considering temporal properties when building public views from private processes. First, we propose a BPMN extension for capturing temporal requirements during the business process modelling (BPM) phase. Second, based on this extension, our work preserves privacy in inter-organizational business processes (IOBPs) by a Time-aware Automatic Process View Generation TAPVG approach. Finally, a verification approach based on the model checking technique is used to diagnose potential temporal violations of the process model.

3. Enhancing the Transition-based RRT to deal with complex cost spaces

Author: Équipe Robotique et InteractionS (LAAS-RIS) ; Laboratoire d'analyse et d'architecture des systèmes [Toulouse] (LAAS) ; Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS - Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS, European Project : 287617, ICT, FP7-ICT-2011-7, ARCAS(2011), Devaurs, Didier, Siméon, Thierry, Cortés, Juan, Équipe Robotique et InteractionS (LAAS-RIS) ; Laboratoire d'analyse et d'architecture des systèmes [Toulouse] (LAAS) ; Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS - Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS, European Project : 287617, ICT, FP7-ICT-2011-7, ARCAS(2011), Devaurs, Didier, Siméon, Thierry, and Cortés, Juan
Abstract: International audience, The Transition-based RRT (T-RRT) algorithm enables to solve motion planning problems involving configuration spaces over which cost functions are defined, or cost spaces for short. T-RRT has been successfully applied to diverse problems in robotics and structural biology. In this paper, we aim at enhancing T-RRT to solve ever more difficult problems involving larger and more complex cost spaces. We compare several variants of T-RRT by evaluating them on various motion planning problems involving different types of cost functions and different levels of geometrical complexity. First, we explain why applying as such classical extensions of RRT to T-RRT is not helpful, both in a mono-directional and in a bidirectional context. Then, we propose an efficient Bidirectional T-RRT, based on a bidirectional scheme tailored to cost spaces. Finally, we illustrate the new possibilities offered by the Bidirectional T-RRT on an industrial inspection problem.

4. Enhancing Formal Specification and Verification of Temporal Constraints in Business Processes

Author: ReDCAD ; Unité de Recherche en développement et contrôle d'applications distribuées (REDCAD) ; [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie - [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie, Équipe Services et Architectures pour Réseaux Avancés (LAAS-SARA) ; Laboratoire d'analyse et d'architecture des systèmes [Toulouse] (LAAS) ; Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS - Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS, European Project : 285132, ICT, FP7-2011-NMP-ICT-FoF, IMAGINE(2011), Cheikhrouhou, Saoussen, Kallel, Slim, Guermouche, Nawal, Jmaiel, Mohamed, ReDCAD ; Unité de Recherche en développement et contrôle d'applications distribuées (REDCAD) ; [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie - [ENIS] École Nationale d'Ingénieurs de Sfax, Tunisie, Équipe Services et Architectures pour Réseaux Avancés (LAAS-SARA) ; Laboratoire d'analyse et d'architecture des systèmes [Toulouse] (LAAS) ; Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS - Institut National des Sciences Appliquées - Toulouse (INSA Toulouse) ; Institut National des Sciences Appliquées (INSA) - Institut National des Sciences Appliquées (INSA) - Institut National Polytechnique de Toulouse (INP Toulouse) - Université Paul Sabatier - Toulouse 3 (UPS) - CNRS, European Project : 285132, ICT, FP7-2011-NMP-ICT-FoF, IMAGINE(2011), Cheikhrouhou, Saoussen, Kallel, Slim, Guermouche, Nawal, and Jmaiel, Mohamed
Abstract: International audience, Formal specification and verification support of time-related constraints constitute fundamental challenges for any Business Process Management (BPM) system. Reluctantly, the literature on the subject of formal specification and verification of advanced temporal constraints such as absolute temporal constraints associated with relative temporal constraints is scarce. In this paper, we propose a novel approach enabling the formal specification and verification of advanced temporal constraints of business processes. The particularity of our approach is that it caters for relative and absolute related temporal constraints while relying on the dependencies that can exist between theses constraints. In fact, it is important to deal with such dependencies to handle the violations that can arise as soon as possible at design step. To do so, we propose a formal approach which relies on the timed automata formalism. In this context, we propose a set of mapping rules and algorithms where the semantic of timed automata is preserved even if we deal with absolute and relative temporal constraints. Using the defined formal model, we investigate a model checking based verification process that aims at validating business processes against their absolute and relative temporal constraints.

5. 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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6. 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

7. Toward an Operations-Dedicated Model for Space Systems

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

8. 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

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

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

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

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

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. 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

13. 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

14. 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

15. 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

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

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

17. A Deep Learning Approach to Classify the Potato Leaf Disease

Author: Islam, Md. Ashraful, Sikder, Md. Hanif, Systèmes étendus et magnétisme (LCPQ) (SEM), Laboratoire de Chimie et Physique Quantiques Laboratoire (LCPQ), Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-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 Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées (INSA)-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université Fédérale Toulouse Midi-Pyrénées-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 Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Economics and Econometrics, Deep Learning, AI, AI potato disease classification deep learning convolutional neural network, Materials Chemistry, Media Technology, Potato Disease Classification, Convolutional Neural Network, [INFO]Computer Science [cs], Forestry
Abstract: Purpose: This paper aims to classify potato disease using convolutional neural network in different epochs to observe the best performance of the model. The best model will help the farmers to make different decisions to prevent the loss of potato production. Methodology: The paper implements a deep learning approach, the convolutional neural network, to explore potato disease classification. To accomplish the research objective, we collected 10000 images of potato leaves from different sources like google and raw data from potato fields. We collected a dataset of 2152 images from Kaggle and the other 7848 images from the above sources. The dataset belongs to a few classes. The classes are Potato Early Blight, Potato Late Blight, and Potato healthy leaf. The paper includes four main steps: data acquisition, data pre-processing, data augmentation, and image classification to find the output. Findings: This study found that the model performed better when we applied 40 epochs for the 10000 images dataset & we achieved 100% accuracy as we applied a total of 3 different epochs and achieved an accuracy of 99.97% and 99.98% for 30 and 50 epochs, respectively. Research Limitations: The study significantly contributed to the agriculture sector and farmers by providing suggestions to classify the Potato leaf Disease with the best output. Besides, researchers need more raw data to build the model for better output, and they also should be concerned regarding the system when working with large volumes of data as it takes longer to run the code. Originality/Value: This research paper contained high volume of the dataset, which is 10000 images of potato leaves. We collected a dataset of 2152 images from Kaggle and the rest, 7848 images from different sources like google, and raw data from potato filed. We showed different epochs to check the best performance and achieved 100% accuracy when 40 epochs were applied.
Published: 2022

18. 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

19. Analysis of Chromate-based Primers for Protection of Aluminium Alloys on Historical Aircraft

Author: Magali Brunet, Luc Robbiola, Chantal Brouca-Cabarrecq, Philippe Sciau, Matériaux Multi-fonctionnels et Multi-échelles (CEMES-M3), Centre d'élaboration de matériaux et d'études structurales (CEMES), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Travaux et recherches archéologiques sur les cultures, les espaces et les sociétés (TRACES), École des hautes études en sciences sociales (EHESS)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université de Toulouse (UT)-Ministère de la Culture et de la Communication (MCC)-Centre National de la Recherche Scientifique (CNRS), and SOLEIL synchrotron radiation facilities
Subjects: [SHS.HISPHILSO]Humanities and Social Sciences/History, Philosophy and Sociology of Sciences, primer, chromates, Aluminium alloys, [CHIM.MATE]Chemical Sciences/Material chemistry, Conservation, cultural heritage, aircraft, XANES
Abstract: International audience; Immediately following the use of aluminium alloys, particularly Duralumin, in the construction of aircraft, protective coatings with anti-corrosion properties were developed. Among the numerous solutions to prevent corrosion, the most widely employed materials were organic primers containing chromates. This paper reports the study of the corrosion inhibitive compounds (chromates) used by aircraft manufacturers during World War II. More specifically, we have identified the nature of the compounds and assessed their current efficiency. Our analyses on samples collected from three different wrecks (French and German) excavated on terrestrial sites reveal that the primer contained either zinc tetroxychromate or lead chromate. Using XANES to study the chromium oxidation states elucidated the different phenomena taking place during the aging of the paint primer. We found that the reduction of Cr(VI) to Cr(III) species occurred either within the primer or at the interface of the primer with the Al alloy. This is believed to be due to alteration of the paint layer and its long exposure to the natural environment. However, even after 80 years, Cr(VI) is still present in the primers of these archaeological parts. Although a little altered, the chromate compound can still provide a source of inhibitor, thus maintaining the protection of the alloys.
Published: 2022

20. Exploiting Constant Trace Property in Large-scale Polynomial Optimization

Author: Ngoc Hoang Anh Mai, J. B. Lasserre, Victor Magron, Jie Wang, Équipe Méthodes et Algorithmes en Commande (LAAS-MAC), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Institut de Mathématiques de Toulouse UMR5219 (IMT), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Equipe Polynomial OPtimization (LAAS-POP), ANR-19-P3IA-0004,ANITI,Artificial and Natural Intelligence Toulouse Institute(2019), ANR-18-ERC2-0004,COPS,Optimisation garantie pour la vérification des systèmes cyber-physiques(2018), European Project: 813211,H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions (Main Programme), H2020-EU.1.3.1. - Fostering new skills by means of excellent initial training of researchers ,10.3030/813211,POEMA(2019), Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées, Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), and European Project: 813211,H2020,POEMA(2019)
Subjects: Optimization and Control (math.OC), Applied Mathematics, FOS: Mathematics, MathematicsofComputing_NUMERICALANALYSIS, [MATH.MATH-OC]Mathematics [math]/Optimization and Control [math.OC], Mathematics - Optimization and Control, Software
Abstract: We prove that every semidefinite moment relaxation of a polynomial optimization problem (POP) with a ball constraint can be reformulated as a semidefinite program involving a matrix with constant trace property (CTP). As a result such moment relaxations can be solved efficiently by first-order methods that exploit CTP, e.g., the conditional gradient-based augmented Lagrangian method. We also extend this CTP-exploiting framework to large-scale POPs with different sparsity structures. The efficiency and scalability of our framework are illustrated on second-order moment relaxations for various randomly generated quadratically constrained quadratic programs., 43 pages, 6 algorithms, 23 tables
Published: 2022

21. 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

22. Hierarchical Superhydrophobic Device to Concentrate and Precisely Localize Water-Soluble Analytes: A Route to Environmental Analysis

Author: Victor Fabre, Franck Carcenac, Adrian Laborde, Jean-Baptiste Doucet, Christophe Vieu, Philippe Louarn, Emmanuelle Trevisiol, Toulouse Biotechnology Institute (TBI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Équipe Ingénierie pour les sciences du vivant (LAAS-ELIA), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Service Techniques et Équipements Appliqués à la Microélectronique (LAAS-TEAM), Institut de recherche en astrophysique et planétologie (IRAP), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Observatoire Midi-Pyrénées (OMP), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), and Université de Toulouse (UT)-Université de Toulouse (UT)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Institut de Recherche pour le Développement (IRD)-Institut national des sciences de l'Univers (INSU - CNRS)-Centre National d'Études Spatiales [Toulouse] (CNES)-Centre National de la Recherche Scientifique (CNRS)-Météo-France -Centre National de la Recherche Scientifique (CNRS)
Subjects: Silicon, Surface Properties, Polymers, Electrochemistry, Water, [CHIM]Chemical Sciences, General Materials Science, Surfaces and Interfaces, Condensed Matter Physics, Hydrophobic and Hydrophilic Interactions, Spectroscopy
Abstract: International audience; An efficient superhydrophobic concentrator is developed using a hierarchical superhydrophobic surface on which the evaporation of a sessile droplet (6 mu L) drives the nonvolatile elements it contains on a predefined micrometric analytical surface (pedestal of 80 mu m diameter). This hierarchical silicon surface exhibits a surface texture made of etched nanopillars and consists of micropillars and guiding lines, arranged in radial symmetry around the central pedestal. The guiding lines ensure the overall convergence of the sessile droplet toward the central pedestal during evaporation. The nanopillar texturing induced a delay in the Cassie-Baxter to Wenzel regime transition, until the edge of the droplet reaches the periphery of the pedestal. Experiments performed with polymer microparticles suspended in ultrapure water or with DNA molecules solubilized in ultrapure water at sub-fM concentrations demonstrated that the totality of the nonvolatile elements in the liquid microvolume is delivered on or close to the pedestal area, in a very reproducible manner. The very high concentration capacity of the device enabled the discrimination of the degree of purity of ultrapure water samples from different origins. The concentrator also turned out to be functional for raw water samples, opening possible applications to environmental analysis.
Published: 2022

23. Singular perturbation of manifold-valued maps with anisotropic energy

Author: Contreras, Andres, Lamy, Xavier, New Mexico State University, Institut de Mathématiques de Toulouse UMR5219 (IMT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS), Université Toulouse 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: Numerical Analysis, Mathematics - Analysis of PDEs, 35J47, Applied Mathematics, FOS: Mathematics, [MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP], Analysis, Analysis of PDEs (math.AP)
Abstract: We establish small energy H\"{o}lder bounds for minimizers $u_\varepsilon$ of \[E_\varepsilon (u):=\int_\Omega W(\nabla u)+ \frac{1}{\varepsilon^2} \int_\Omega f(u),\] where $W$ is a positive definite quadratic form and the potential $f$ constrains $u$ to be close to a given manifold $\mathcal N$. This implies that, up to subsequence, $u_\varepsilon$ converges locally uniformly to an $\mathcal N$-valued $W$-harmonic map, away from its singular set. We treat general energies, covering in particular the 3D Landau-de Gennes model for liquid crystals, with three distinct elastic constants. Similar results are known in the isotropic case $W(\nabla u)=\vert \nabla u\vert^2$ and rely on three ingredients: a monotonicity formula for the scale-invariant energy on small balls, a uniform pointwise bound, and a Bochner equation for the energy density. In the level of generality we consider, all of these ingredients are absent. In particular, the lack of monotonicity formula is an important reason why optimal estimates on the singular set of $W$-harmonic maps constitute an open problem. Our novel argument relies on showing appropriate decay for the energy on small balls, separately at scales smaller and larger than $\varepsilon$: the former is obtained from the regularity of solutions to elliptic systems while the latter is inherited from the regularity of $W$-harmonic maps. This also allows us to handle physically relevant boundary conditions for which, even in the isotropic case, uniform convergence up to the boundary was open., Comment: The initial proof of the energy improvement lemma 2.2 contained a gap and has been corrected in this new version
Published: 2022

24. 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

25. Validity and Performance of Blood Biomarkers for Alzheimer Disease to Predict Dementia Risk in a Large Clinic-Based Cohort

Author: Planche, Vincent, Bouteloup, Vincent, Pellegrin, Isabelle, Mangin, Jean-Francois, Dubois, Bruno, Ousset, Pierre-Jean, Pasquier, Florence, Blanc, Frédéric, Paquet, Claire, Hanon, Olivier, Bennys, Karim, Ceccaldi, Mathieu, Annweiler, Cédric, Krolak-Salmon, Pierre, Godefroy, Olivier, Wallon, David, Sauvee, Mathilde, Boutoleau-Bretonnière, Claire, Bourdel-Marchasson, Isabelle, Jalenques, Isabelle, Chene, Genevieve, Dufouil, Carole, Université de Bordeaux (UB), Centre Mémoire de Ressources et de Recherches [Bordeaux], CHU Bordeaux [Bordeaux], Bordeaux population health (BPH), Université de Bordeaux (UB)-Institut de Santé Publique, d'Épidémiologie et de Développement (ISPED)-Institut National de la Santé et de la Recherche Médicale (INSERM), Immunology from Concept and Experiments to Translation (ImmunoConcept), Université de Bordeaux (UB)-Centre National de la Recherche Scientifique (CNRS), Laboratoire d'immunologie et d'immunogénétique [CHU Bordeaux], Université Paris-Saclay, Institut du Cerveau = Paris Brain Institute (ICM), Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Institut National de la Santé et de la Recherche Médicale (INSERM)-CHU Pitié-Salpêtrière [AP-HP], Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP)-Sorbonne Université (SU)-Sorbonne Université (SU)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Centre Hospitalier Universitaire de Toulouse (CHU Toulouse), INSERM UMR 1287 Département d'hématologie, Laboratoire des sciences de l'ingénieur, de l'informatique et de l'imagerie (ICube), École Nationale du Génie de l'Eau et de l'Environnement de Strasbourg (ENGEES)-Université de Strasbourg (UNISTRA)-Institut National des Sciences Appliquées - Strasbourg (INSA Strasbourg), Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Institut National de Recherche en Informatique et en Automatique (Inria)-Les Hôpitaux Universitaires de Strasbourg (HUS)-Centre National de la Recherche Scientifique (CNRS)-Matériaux et Nanosciences Grand-Est (MNGE), Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Réseau nanophotonique et optique, Université de Strasbourg (UNISTRA)-Université de Haute-Alsace (UHA) Mulhouse - Colmar (Université de Haute-Alsace (UHA))-Centre National de la Recherche Scientifique (CNRS)-Université de Strasbourg (UNISTRA)-Centre National de la Recherche Scientifique (CNRS), Hôpital Lariboisière-Fernand-Widal [APHP], Assistance publique - Hôpitaux de Paris (AP-HP) (AP-HP), Optimisation thérapeutique en Neuropsychopharmacologie (OPTeN (UMR_S_1144 / U1144)), Institut National de la Santé et de la Recherche Médicale (INSERM)-Université Paris Cité (UPCité), Groupe hospitalier Broca, Département de neurologie [Montpellier], Université Montpellier 1 (UM1)-Centre Hospitalier Régional Universitaire [Montpellier] (CHRU Montpellier)-Hôpital Gui de Chauliac [CHU Montpellier], Centre Hospitalier Régional Universitaire [Montpellier] (CHRU Montpellier)-Université de Montpellier (UM), Institut de Neurosciences des Systèmes (INS), Aix Marseille Université (AMU)-Institut National de la Santé et de la Recherche Médicale (INSERM), Université d'Angers (UA), Centre Hospitalier Universitaire d'Angers (CHU Angers), PRES Université Nantes Angers Le Mans (UNAM), Laboratoire de Psychologie des Pays de la Loire (LPPL), Université d'Angers (UA)-Nantes Université - UFR Lettres et Langages (Nantes Univ - UFR LL), Nantes Université - pôle Humanités, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - pôle Humanités, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ), SFR UA 4201 Confluences (CONFLUENCES), 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), Hospices Civils de Lyon (HCL), Centre de recherche en neurosciences de Lyon - Lyon Neuroscience Research Center (CRNL), Université de Lyon-Université de Lyon-Université Jean Monnet - Saint-Étienne (UJM)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de Neurosciences Fonctionnelles et Pathologies - UR UPJV 4559 (LNFP), Université de Picardie Jules Verne (UPJV), CHU Amiens-Picardie, CHU Rouen, Normandie Université (NU), Université de Rouen Normandie (UNIROUEN), Centre Mémoire de Ressources et de Recherche [Grenoble] (CMRR), Centre Hospitalier Universitaire [Grenoble] (CHU), Centre hospitalier universitaire de Nantes (CHU Nantes), Centre de résonance magnétique des systèmes biologiques (CRMSB), Service d'Addictologie et Pathologie Duelles [CHU Clermont-Ferrand], CHU Gabriel Montpied [Clermont-Ferrand], CHU Clermont-Ferrand-CHU Clermont-Ferrand, Neuro-Psycho Pharmacologie des Systèmes Dopimanégiques sous-corticaux (NPsy-Sydo), CHU Clermont-Ferrand-Université Clermont Auvergne [2017-2020] (UCA [2017-2020]), CIC Bordeaux, Université Bordeaux Segalen - Bordeaux 2-Institut National de la Santé et de la Recherche Médicale (INSERM), CHU Toulouse [Toulouse], Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université Fédérale Toulouse Midi-Pyrénées, Service Instrumentation Conception Caractérisation (LAAS-I2C), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université Fédérale Toulouse Midi-Pyrénées-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J)-Université Toulouse III - Paul Sabatier (UT3), Université Fédérale Toulouse Midi-Pyrénées-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université Fédérale Toulouse Midi-Pyrénées-Université Toulouse 1 Capitole (UT1), Université Fédérale Toulouse Midi-Pyrénées, Université Montpellier 1 (UM1)-Centre Hospitalier Régional Universitaire [Montpellier] (CHRU Montpellier)-Hôpital Gui de Chauliac [Montpellier]-Université de Montpellier (UM), Université de Lyon-Institut National des Sciences Appliquées (INSA)-Institut National des Sciences Appliquées (INSA)-Hospices Civils de Lyon (HCL)-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 Université de Lyon-Université de Lyon-Université Jean Monnet [Saint-Étienne] (UJM)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS)
Subjects: Neurology (clinical), [SDV.MHEP]Life Sciences [q-bio]/Human health and pathology
Abstract: Background and ObjectiveBlood biomarkers for Alzheimer disease (AD) have consistently proven to be associated with CSF or PET biomarkers and effectively discriminate AD from other neurodegenerative diseases. Our aim was to test their utility in clinical practice, from a multicentric unselected prospective cohort where patients presented with a large spectrum of cognitive deficits or complaints.MethodsThe MEMENTO cohort enrolled 2,323 outpatients with subjective cognitive complaint (SCC) or mild cognitive impairment (MCI) consulting in 26 French memory clinics. Participants had neuropsychological assessments, MRI, and blood sampling at baseline. CSF sampling and amyloid PET were optional. Baseline blood Aβ42/40 ratio, total tau, p181-tau, and neurofilament light chain (NfL) were measured using a Simoa HD-X analyzer. An expert committee validated incident dementia cases during a 5-year follow-up period.ResultsOverall, 2,277 individuals had at least 1 baseline blood biomarker available (n = 357 for CSF subsample, n = 649 for PET subsample), among whom 257 were diagnosed with clinical AD/mixed dementia during follow-up. All blood biomarkers but total tau were mildly correlated with their equivalence in the CSF (r = 0.33 to 0.46,p< 0.0001) and were associated with amyloid-PET status (p< 0.0001). Blood p181-tau was the best blood biomarker to identify amyloid-PET positivity (area under the curve = 0.74 [95% CI = 0.69; 0.79]). Higher blood and CSF p181-tau and NfL concentrations were associated with accelerated time to AD dementia onset with similar incidence rates, whereas blood Aβ42/40 was less efficient than CSF Aβ42/40. Blood p181-tau alone was the best blood predictor of 5-year AD/mixed dementia risk (c-index = 0.73 [95% CI = 0.69; 0.77]); its accuracy was higher in patients with clinical dementia rating (CDR) = 0 (c-index = 0.83 [95% CI = 0.69; 0.97]) than in patients with CDR = 0.5 (c-index = 0.70 [95% CI = 0.66; 0.74]). A “clinical” reference model (combining demographics and neuropsychological assessment) predicted AD/mixed dementia risk with a c-index = 0.88 [95% CI = 0.86–0.91] and performance increased to 0.90 [95% CI = 0.88; 0.92] when adding blood p181-tau + Aβ42/40. A “research” reference model (clinical model + apolipoprotein E genotype and AD signature on MRI) had a c-index = 0.91 [95% CI = 0.89–0.93] increasing to 0.92 [95% CI = 0.90; 0.93] when adding blood p181-tau + Aβ42/40. Chronic kidney disease and vascular comorbidities did not affect predictive performances.DiscussionIn a clinic-based cohort of patients with SCC or MCI, blood biomarkers may be good hallmarks of underlying pathology but add little to 5-year dementia risk prediction models including traditional predictors.
Published: 2022

26. 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

27. 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

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

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

29. Enhancing Operational Deliberation in a Refinement Acting Engine with Continuous Planning

Author: Turi, Jérémy, Bit-Monnot, Arthur, Ingrand, Félix, Équipe Robotique et InteractionS (LAAS-RIS), Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT), ANR-19-P3IA-0004,ANITI,Artificial and Natural Intelligence Toulouse Institute(2019), and European Project: 101016442,AIPlan4EU
Subjects: [INFO.INFO-CL]Computer Science [cs]/Computation and Language [cs.CL], [INFO.INFO-AI]Computer Science [cs]/Artificial Intelligence [cs.AI]
Abstract: International audience; Recent technological developments in robotics and artificial intelligence may enable the deployment of robots in many aspects of our lives. As the complexity of robotic platforms increases, deliberation algorithms need to be improved, in particular to handle an increasing number of agents, to manage complex goals and tasks, and to evolve in more open environments in which unforeseen events should be dealt with autonomously. Among the deliberation functionalities deployed to provide the best level of autonomy: planning, monitoring, learning, observing, we focus here on acting. We present OMPAS, a refinement-based acting engine that executes high-level tasks by refining them into a set of lowerlevel tasks and commands. OMPAS uses a custom Lisp dialect (SOMPAS) to define the behavior of the robotic agent. SOMPAS provides primitives to handle concurrency and resources, and allows the synthesis of planning models, thanks to the restricted core language, and the explicit identification of acting decisions. The engine has been extended to deploy a continuous planning module, using the synthesized models, to look ahead and guide the decisions of the acting system in order to e.g., avoid deadlock, or optimize the completion of several parallel tasks. We provide an evaluation of the overall approach on the control of a fleet of robots in a simulated logistic platform.
Published: 2023

30. NMR metabolite quantification of a synthetic urine sample: an inter-laboratory comparison of processing workflows

Author: Canlet, Cécile, DEBORDE, Catherine, Cahoreau, Edern, da Costa, Grégory, Gautier, Roselyne, Jacob, Daniel, Jousse, Cyril, Lacaze, Mélia, Le Mao, Inès, Martineau, Estelle, Peyriga, Lindsay, Richard, Tristan, Silvestre, Virginie, Traïkia, Mounir, Moing, Annick, Giraudeau, Patrick, ToxAlim (ToxAlim), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Ecole Nationale Vétérinaire de Toulouse (ENVT), Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Ecole d'Ingénieurs de Purpan (INP - PURPAN), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), MetaboHUB-MetaToul, MetaboHUB-Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Metatoul AXIOM (E20 ), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-MetaboHUB-Génopole Toulouse Midi-Pyrénées [Auzeville] (GENOTOUL), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-ToxAlim (ToxAlim), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Ecole d'Ingénieurs de Purpan (INP - PURPAN), Biologie du fruit et pathologie (BFP), Université de Bordeaux (UB)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), MetaboHUB-Bordeaux, MetaboHUB, Plateforme Bordeaux Metabolome, Université de Bordeaux (UB)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-MetaboHUB-Bordeaux, MetaboHUB-MetaboHUB, Toulouse Biotechnology Institute (TBI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), MetaToul FluxoMet (TBI-MetaToul), Université de Toulouse (UT)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-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)-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)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Unité de Recherche Œnologie [Villenave d'Ornon] (OENO), Université de Bordeaux (UB)-Institut des Sciences de la Vigne et du Vin (ISVV)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Institut de Chimie de Clermont-Ferrand (ICCF), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Clermont Auvergne (UCA)-Institut national polytechnique Clermont Auvergne (INP Clermont Auvergne), Université Clermont Auvergne (UCA)-Université Clermont Auvergne (UCA), MetaboHUB-Clermont, Plateforme Exploration du Métabolisme (PFEM), MetaboHUB-MetaboHUB-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Université Clermont Auvergne (UCA), CAPACITÉS SAS, Nantes Université (Nantes Univ), Chimie Et Interdisciplinarité : Synthèse, Analyse, Modélisation (CEISAM), Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Nantes université - UFR des Sciences et des Techniques (Nantes univ - UFR ST), Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ), MetaboHUB-Grand-Ouest, ANR-11-INBS-0010,METABOHUB,Développement d'une infrastructure française distribuée pour la métabolomique dédiée à l'innovation(2011), and European Project: 814747,SUMMIT
Subjects: Synthetic urine, [CHIM.ANAL]Chemical Sciences/Analytical chemistry, [SDV]Life Sciences [q-bio], Peak integration, Metabolomic profiling, Deconvolution, Quantitative NMR
Abstract: International audience; Introduction Absolute quantification of individual metabolites in complex biological samples is crucial in targeted metabolomic profiling. Objectives An inter-laboratory test was performed to evaluate the impact of the NMR software, peak-area determination method (integration vs. deconvolution) and operator on quantification trueness and precision. Methods A synthetic urine containing 32 compounds was prepared. One site prepared the urine and calibration samples, and performed NMR acquisition. NMR spectra were acquired with two pulse sequences including water suppression used in routine analyses. The pre-processed spectra were sent to the other sites where each operator quantified the metabolites using internal referencing or external calibration, and his/her favourite in-house, open-access or commercial NMR tool. Results For 1D NMR measurements with solvent presaturation during the recovery delay (zgpr), 20 metabolites were successfully quantified by all processing strategies. Some metabolites could not be quantified by some methods. For internal referencing with TSP, only one half of the metabolites were quantified with a trueness below 5%. With peak integration and external calibration, about 90% of the metabolites were quantified with a trueness below 5%. The NMRProcFlow integration module allowed the quantification of several additional metabolites. The number of quantified metabolites and quantification trueness improved for some metabolites with deconvolution tools. Trueness and precision were not significantly different between zgpr- and NOESYpr-based spectra for about 70% of the variables. Conclusion External calibration performed better than TSP internal referencing. Inter-laboratory tests are useful when choosing to better rationalize the choice of quantification tools for NMR-based metabolomic profiling and confirm the value of spectra deconvolution tools.
Published: 2023

31. L'apport des normes et de la réglementation pour la soutenabilité en électronique de puissance

Author: Fang, Li, Romano, Tugce, Rio, Maud, Melot, Julien, Crebier, Jean-Christophe, Laboratoire de Génie Electrique de Grenoble (G2ELab ), 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), Laboratoire des sciences pour la conception, l'optimisation et la production (G-SCOP), I2M - Ingénierie moleculaire et metabolique (TBI-I2M), Toulouse Biotechnology Institute (TBI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), and EATON Industries (EATON)
Subjects: [SPI]Engineering Sciences [physics], état de l'art, réglementations, économie circulaire, Électronique de puissance, Mots-clés-Électronique de puissance soutenabilité écoconception économie circulaire état de l'art réglementations normes, soutenabilité, normes, écoconception
Abstract: * Ces auteurs ont contribué également à ce travail. RÉSUMÉ : Envisager la soutenabilité en Electronique de Puissance (EP) est une activité récente. Pourtant un cadre normatif et réglementaire est déjà existant pour accompagner le concepteur et l'industriel dans cette direction. Cet article présente un état de l'art de la réglementation nationale et européenne au carrefour de la soutenabilité et de l'EP. À ce titre, les différentes normes sont étudiées pour le cadre qu'elles peuvent apporter à l'EP. Sur la base d'une analyse des documents disponibles, les auteurs invitent le lecteur à questionner les compléments qui pourraient être apportés à la réglementation actuelle pour réellement engager les systèmes de conversion en EP vers leur soutenabilité. Ce travail s'inscrit dans les activités menées au sein du projet ANR VIVAE qui réunit industriels et académiques autour de cette ambition commune.
Published: 2023

32. 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

33. 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

34. 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

35. 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

36. 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

37. 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

38. Méthode de photopolymérisation assistée par microfluidique pour l'impression 3D multimatériaux à haute résolution

Author: Victor Fournié, Bastien Venzac, Emmanuelle Trevisiol, Julie Foncy, Julien Roul, Sandrine Assie-Souleille, Mélanie Escudero, Pierre Joseph, Arnaud Reitz, Laurent Malaquin, Fluigent, Laboratoire d'analyse et d'architecture des systèmes (LAAS), Université Toulouse Capitole (UT Capitole), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université Toulouse - Jean Jaurès (UT2J), Université de Toulouse (UT)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT), Toulouse Biotechnology Institute (TBI), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National de Recherche pour l’Agriculture, l’Alimentation et l’Environnement (INRAE), Équipe Ingénierie pour les sciences du vivant (LAAS-ELIA), Université de Toulouse (UT)-Université Toulouse Capitole (UT Capitole), Service Instrumentation Conception Caractérisation (LAAS-I2C), Geroscience and rejuvenation research center (RESTORE), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-EFS-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), and Équipe Micro-Nanofluidique pour les sciences de la vie et de l’environnement (LAAS-MILE)
Subjects: Biomedical Engineering, General Materials Science, [SPI.NANO]Engineering Sciences [physics]/Micro and nanotechnologies/Microelectronics, Engineering (miscellaneous), Industrial and Manufacturing Engineering
Abstract: International audience; 3D printing and bioprinting are recognized as key technologies for the construction of complex micro-devices, microenvironments, and culture models. Thanks to their potential to produce precisely heterogeneous and 3D architectures, multimaterial printing methods, which enable the production of functional 3D structures integrating multiple materials, have attracted specific attention. Nevertheless, combining multimaterial and high-resolution printing is still a major challenge, and the available technologies do not provide simultaneously the resolution and multiplexing capabilities required to create heterogeneous 3D environments. In this work, we introduce the 3D-FlowPrint concept, which involves an opto-microfluidic printhead immersed in a liquid and moved above a surface. This technology combines the convenience of microfluidics in terms of the handling and delivery of small volumes of materials with the resolution provided by laser lithography. Delivered materials are hydrodynamically confined under the printhead owing to controlled aspiration of the injected material, ensuring a continuous supply of material and avoiding cross-contamination issues. Combining microfluidics with photo-polymerization provides unique advantages as it separates the polymerization process from the material delivery, permitting high-resolution polymerization (down to 10 μm) and multimaterial handling (switching time below 60 s). We present a first proof-of-concept using poly(ethylene glycol) diacrylate (PEGDA)-based hydrogels as a photosensitive material model, along with a detailed investigation of the influence of exposure parameters, printhead velocity, and hydrodynamic parameters on the fabrication of 2D and 3D heterogeneous structures. 3D-FlowPrint allows the creation of sub-millimetric to millimetric scale objects with multimaterial designs. A first validation was performed to show the potential of the approach in biology for the creation of engineered microenvironments for cell culture.
Published: 2023

39. Efficient isogeometric analysis of lattice structures

Author: Hirschler, T., Antolin, Pablo, Bouclier, Robin, Buffa, Annalisa, Université de Technologie de Belfort-Montbeliard (UTBM), Ecole Polytechnique Fédérale de Lausanne (EPFL), 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), 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), Istituto di Matematica Applicata e Tecnologie Informatiche (IMATI-CNR), and National Research Council of Italy | Consiglio Nazionale delle Ricerche (CNR)
Subjects: [PHYS.MECA.SOLID]Physics [physics]/Mechanics [physics]/Solid mechanics [physics.class-ph], [MATH]Mathematics [math]
Abstract: International audience; Additive Manufacturing (AM) and especially its metal variants constitute today a reality for the fabrication of high-performance industrial components. In particular, AM allows the construction of novel cellular structures, the so-called lattices, where well-designed unit cells are periodically repeated over a macro-shape to achieve exceptional specific performances, such as unprecedent stiffness-toweight ratios. These structures, however, are very difficult to simulate numerically: on the one hand, the application of multiscale methods based on homogenization appears delicate due to an insufficient separation of scales (macro versus cell scales); on the other hand, solving directly the high-fidelity, fine-scale problem requires handling large numbers of complex cells which is often intractable if standard methods are blindly used. As a solution, immersed domain techniques have been applied, but such methods, generic in terms of applications, may not be optimal in the case of lattices.In this context, the purpose of this work is to develop a HPC algorithm dedicated to lattices that takes advantage of the geometric proximity of the different cells in the numerical solution. In order to do so, we start by adopting the CAD paradigm based on spline composition along with its corresponding IGA framework. This offers (i) great flexibility to design any lattice geometry and (ii) fast multiscale assembly of the IGA system by means of look-up tables associated to the cell patterns and macro-fields encoding the behavior of the macro-shape. Then, we resort to the family of Domain Decomposition solvers, and develop an inexact FETI based algorithm that avoids solving numerous local cell-wise systems. More precisely, we extract the “principal” local cell stiffnesses using a greedy approach carried out on the macro-fields, and use the latter as a reduced basis to efficiently solve all the cell- wise systems. It results in a scalable algorithm that tends to be matrix-free. During the talk, a range of numerical examples in 2D and 3D will be presented to account for the efficiency of our method both in terms of memory and computational cost reduction.
Published: 2023

40. LaTIn method with IsoGeometric Analysis for non-linear simulations with multiple non-conforming contact interfaces

Author: Lapina, Evgeniia, Oumaziz, Paul, Bouclier, Robin, 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: [PHYS.MECA.SOLID]Physics [physics]/Mechanics [physics]/Solid mechanics [physics.class-ph], [MATH]Mathematics [math]
Abstract: International audience; With the development of volume imaging techniques, mechanical models of a material at the microstructure scale can be created from 3D images of a sample. However, the computation of the image-based models still seems unattainable for real mechanical applications. Indeed, these models are associated with massive data and need to incorporate complex constitutive behaviours. The aim of this work is to develop an efficient numerical approach for the computation of solids with multiple non-linear, non-conforming interfaces (contact or delamination). In particular, the simulation of fibre-reinforced composite materials is of interest.To tackle the geometrical complexity of such multiphase objects, IsoGeometric Analysis (IGA) is used together with immersed boundary approaches. This allows to avoid the delicate meshing phase of such geometrically complex objects and to obtain a better per-degree-of-freedom accuracy through the use of the spline smooth basis functions. Since the non-linearities are located at the interfaces, our purpose is to also take advantage of the so-called Large Time Increment (LaTIn) method. Here, the LaTIn method separates the non-linear local (i.e. related to the interfaces) and the global linear (i.e. related to the bulk) equations and applies an iterative scheme between both. LaTin-based solvers have recently been applied, for instance, with a FE immersed approach (CutFEM), to model multiple contacts. The present work extends the LaTIn to higher-order immersed IGA. The non-conforming coupling is treated by means of Nitsche’s approach which has shown optimal convergence behaviour, in particular for global/local analysis.In the proposed method, two conformal layers are built on the matrix/fibre interface, thus separating the difficulties regarding non-linearity and non-conformity. The layers are coupled by the LaTIn method, taking into account the non-linear behaviour. Then, they are coupled through Nitsche’s method with the geometrically simple non-conforming matrix or fibre models. In the case of multiple inclusions, the algorithm is naturally parallel. The proposed method has been tested through a series of numerical examples, including multiple unilateral and frictional contacts. Examples with cohesive interfaces will also be presented.
Published: 2023

41. Chiral spin liquids with projected Gaussian fermionic entangled pair states

Author: Niu, Sen, Li, Jheng-Wei, Chen, Ji-Yao, Poilblanc, Didier, Laboratoire de Physique Théorique (LPT), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), PHotonique, ELectronique et Ingénierie QuantiqueS (PHELIQS), Institut de Recherche Interdisciplinaire de Grenoble (IRIG), Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Direction de Recherche Fondamentale (CEA) (DRF (CEA)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Grenoble Alpes (UGA), Fermions Fortement Corrélés (LPT) (FFC), 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)-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: Condensed Matter - Strongly Correlated Electrons, Strongly Correlated Electrons (cond-mat.str-el), FOS: Physical sciences, [PHYS.COND.CM-SCE]Physics [physics]/Condensed Matter [cond-mat]/Strongly Correlated Electrons [cond-mat.str-el]
Abstract: International audience; We study the parton construction of chiral spin liquids (CSLs) using projected Gaussian fermionic entangled pair states (GfPEPSs). First, we show that GfPEPSs can represent generic spinless Chern insulators faithfully with finite bond dimensions. Then, by applying the Gutzwiller projection to a bi-layer GfPEPSs, spin-1/2 Abelian and non-Abelian CSLs are obtained for Chern number $C=1$ and $C=2$, respectively. As a consequence of the topological obstruction for GfPEPSs, very weak Gossamer tails are observed in the correlation functions of the fermionic projected entangled pair state (PEPS) ansatze, suggesting that the no-go theorem for chiral PEPS is universal but does not bring any practical limitation. Remarkably, without fine tuning, all topological sectors can be constructed showing the expected number of chiral branches in the respective entanglement spectra, providing a sharp improvement with respect to the known bosonic PEPS approach.
Published: 2023

42. On-Demand Degradation of Thioester/Thioketal Functions in Vinyl Pivalate-Derived Copolymers with Thionolactones

Author: Ivanchenko, Oleksandr, Mazières, Stéphane, Harrisson, Simon, Destarac, Mathias, 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), Laboratoire de Chimie des Polymères Organiques (LCPO), Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Team 1 LCPO : Polymerization Catalyses & Engineering, and Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université de Bordeaux (UB)-Ecole Nationale Supérieure de Chimie, de Biologie et de Physique (ENSCBP)-Institut Polytechnique de Bordeaux-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [CHIM]Chemical Sciences
Published: 2023

43. Effect of oxygen content on the sub-grain nanoindentation response in titanium affected by high temperature oxidation

Author: Texier, Damien, Sirvin, Quentin, Dziri, Ayyoub, Proudhon, Henry, Yastrebov, Vladislav, Legros, Marc, 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), Centre des Matériaux (CDM), Mines Paris - PSL (École nationale supérieure des mines de Paris), Université Paris sciences et lettres (PSL)-Université Paris sciences et lettres (PSL)-Centre National de la Recherche Scientifique (CNRS), Centre d'élaboration de matériaux et d'études structurales (CEMES), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Physique de la Plasticité et Métallurgie (CEMES-PPM), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), and European Project: 948007,HT-S4DefOx
Subjects: Commercial pure titanium, [SPI.MECA.MEMA]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Mechanics of materials [physics.class-ph], mechanical behavior, micromechanical tensile testing, oxygen embrittlement, gradient of properties
Abstract: International audience; Pre-oxidation tests were performed on a commercially pure titanium (CP-40) at 700 °C for 100 h under air in order to introduce a gradient of oxygen content within the metal, also called the oxygen-rich layer (ORL). The chemical profile of oxygen was measured using microprobe analyses (EPMA) on cross-sectional observations. Large but highly resolved nanoindentation maps using continuous stiffness measurement techniques were performed on the specimen cross-section to document the local mechanical response within the oxygen-rich layer (ORL) as a function of the oxygen content and the grain orientation using statistical and multi-modal analyses. The oxygen was found to greatly increase the hardness and elastic modulus in titanium and was correlated to orientation of the c axis of the α-Ti.
Published: 2023

44. Understanding the relationships between heterogeneous microstructures and tensile properties through characterization of plastic strain localization in ti-6al-4v processed by wded

Author: Bourdin, François, Lopez Castaño, S., Hémery, Samuel, Texier, Damien, Pettinari-Sturmel, Florence, Douin, Joël, Archambeau, C., Emile, P., 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), Airbus [France], Centre d'élaboration de matériaux et d'études structurales (CEMES), Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut National des Sciences Appliquées (INSA)-Université de Toulouse (UT)-Institut de Chimie de Toulouse (ICT), Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Institut de Recherche pour le Développement (IRD)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Institut National Polytechnique (Toulouse) (Toulouse INP), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS), Institut Pprime (PPRIME), Université de Poitiers-ENSMA-Centre National de la Recherche Scientifique (CNRS), Physique de la Plasticité et Métallurgie (CEMES-PPM), Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut National des Sciences Appliquées - Toulouse (INSA Toulouse), Dassault Aviation, Airbus, and France Relance
Subjects: Wire Laser Additive Manufacturing (WLAM), Ti64, [SPI.MECA.MEMA]Engineering Sciences [physics]/Mechanics [physics.med-ph]/Mechanics of materials [physics.class-ph], Wire Direct Energy Deposition (W-DED), Wire Arc Additive Manufacturing (WAAM) - CMT (Cold Metal Transfer), Electron Beam Additive Manufacturing (EBAM)
Abstract: International audience; Wire Direct Energy Deposition (WDED) processes enable near-net-shape manufacturing with a high deposition rate and improved size capabilities as compared to powder-based additive manufacturing (AM) processes. They can be classified according to the employed heat source: a beam, either laser for Wire Laser AM (WLAM) or electron for Electron Beam AM (EBAM), or an arc welding for Wire Arc AM (WAAM). Prior studies have enabled us to limit the introduction of defects and contamination issues using WDED technologies. However, the process-inherited heterogeneous microstructures, including strong crystallographic textures, and consequences on anisotropy and variability in mechanical properties are still not fully understood. In particular, Heat Affected Zones (HAZ) are clearly observed in the material and their features are strongly related to the heat source and the scanning strategy. These HAZ are known to produce a highly heterogeneous microstructure at the millimetre scale with a gradient of α-lath thickness and clusters of crystallographic variants. While these areas are prone to a heterogeneous strain distribution, the relation with macroscopic ductility remains unclear for WDED processes. In the present work, deformation heterogeneity was studied in relation to microstructure to clarify the role of the HAZ-induced strain localization on tensile anisotropy. Digital image correlation (DIC) combined with electron back-scattered diffraction (EBSD) was employed for this purpose. In particular, spatial variations in lamella thickness and implications of Burgers Orientation Relationships were considered to understand the heterogeneous development of slip activity.
Published: 2023

45. Gelation Mechanism Revealed in Organometallic Gels: Prevalence of van der Waals Interactions on Oligomerization by Coordination Chemistry

Author: Yinping Wang, Yannick Coppel, Juliette Fitremann, Stéphane Massou, Christophe Mingotaud, Myrtil L. Kahn, 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), Laboratoire de chimie de coordination (LCC), and Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)
Subjects: [CHIM]Chemical Sciences, Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics
Abstract: International audience
Published: 2023

46. Equation Generator for Equation-of-Motion Coupled Cluster Assisted by Computer Algebra System

Author: Quintero-Monsebaiz, Raúl, Loos, Pierre-François, 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), and European Project: 863481,PTEROSOR
Subjects: Chemical Physics (physics.chem-ph), Nuclear Theory (nucl-th), [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry, Condensed Matter - Materials Science, Condensed Matter - Strongly Correlated Electrons, Nuclear Theory, Strongly Correlated Electrons (cond-mat.str-el), Physics - Chemical Physics, Materials Science (cond-mat.mtrl-sci), FOS: Physical sciences
Abstract: We present an equation generator algorithm that utilizes second-quantized operators in normal order with respect to a correlated or non-correlated reference and the corresponding Wick theorem. The algorithm proposed here, written with \textsc{mathematica}, enables the generation of non-redundant strings of second-quantized operators that, after classification, are directly assigned to intermediate quantities used to construct the coupled-cluster (CC) effective Hamiltonian. We demonstrate the capabilities of the algorithm by computing the CC amplitude equations and various blocks of the equation-of-motion CC effective Hamiltonian. A comprehensive description of this four-step algorithm is provided alongside concrete examples., Comment: 14 pages, 2 figures
Published: 2023

47. IsoGeometric LaTIn method for non-conformal coupling with non-linear interface behaviour

Author: Lapina, Evgeniia, Oumaziz, Paul, Bouclier, Robin, 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: [MATH.MATH-AP]Mathematics [math]/Analysis of PDEs [math.AP]
Abstract: International audience; With the development of volume imaging techniques, mechanical models of a material at the microstructure scale can be created from 3D images of a sample. However, the computation of the image-based models still seems unattainable for real mechanical applications due to massive data and complex constitutive behaviours. The aim of this work is to develop an efficient numerical approach for the simulation of solids with multiple non-linear, non-conformal interfaces. Of special interest are fiber-reinforced composite materials, where local models of fibers are coupled with the global matrix model. Immersed boundary methods are used in the framework of IsoGeometric Analysis (IGA) to tackle the complex geometry of multi-phase objects, resulting in improved per-degree-of-freedom accuracy by using spline basis functions and alleviating meshing process. Since the non-linearities are located at the interfaces, we aim to take advantage of the Large Time Increment (LaTIn) method. Here, the LaTIn method separates the non-linear local and the global linear equations and applies an iterative scheme between both. LaTIn-based solvers have been applied, for instance, with a FE immersed approach (CutFEM), to model multiple contacts. The present work extends the LaTIn to higher-order immersed IGA. The non-conformal coupling is treated by Nitsche’s approach, which has shown optimal convergence behaviour, particularly for global/local analysis. In the proposed method, two conformal layers are built on the matrix/fibre interface, thus separating the difficulties regarding non-linearity and non-conformity. The LaTIn method is used to couple the layers, incorporating the non-linear behaviour, and Nitsche's method is then used to couple the layers with the geometrically simple, non-conformal matrix or fibre models. The method has been tested through multiple numerical examples, including unilateral and friction contacts, and examples with cohesive interfaces will also be presented.
Published: 2023

48. Excitation of $^{87}$Rb Rydberg atoms to nS and nD states (n$\leq$68) via an optical nanofiber

Author: Vylegzhanin, Alexey, Brown, Dylan J., Raj, Aswathy, Kornovan, Danil F., Everett, Jesse L., Brion, Etienne, Robert, Jacques, Chormaic, Síle Nic, Okinawa Institute of Science and Technology Graduate University, Aarhus University [Aarhus], 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), Laboratoire de physique des gaz et des plasmas (LPGP), and Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS)
Subjects: [PHYS.QPHY]Physics [physics]/Quantum Physics [quant-ph], Atomic Physics (physics.atom-ph), FOS: Physical sciences, [PHYS.PHYS.PHYS-GEN-PH]Physics [physics]/Physics [physics]/General Physics [physics.gen-ph], Physics - Atomic Physics
Abstract: International audience; Cold Rydberg atoms are a promising platform for quantum technologies and combining them with optical waveguides has the potential to create robust quantum information devices. Here, we experimentally observe the excitation of cold rubidium atoms to a large range of Rydberg S and D states through interaction with the evanescent field of an optical nanofiber. We develop a theoretical model to account for experimental phenomena present such as the AC Stark shifts and the Casimir-Polder interaction. This work strengthens the knowledge of Rydberg atom interactions with optical nanofibers and is a critical step toward the implementation of all-fiber quantum networks and waveguide QED systems using highly excited atoms.
Published: 2023

49. Tandem mass spectrometry enhances the performances of pyrolysis-gas chromatography-mass spectrometry for microplastic quantification

Author: Magali Albignac, Tiago de Oliveira, Louisa Landebrit, Sébastien Miquel, Benoit Auguin, Eric Leroy, Emmanuelle Maria, Anne Françoise Mingotaud, Alexandra ter Halle, 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), SMODD - Systèmes Moléculaires Organisés et Développement Durable (SMODD), 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), Eau et Environnement (GERS-LEE ), Université Gustave Eiffel, Matrices Aliments Procédés Propriétés Structure - Sensoriel (GEPEA-MAPS2), Laboratoire de génie des procédés - environnement - agroalimentaire (GEPEA), École nationale vétérinaire, agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique (IMT Atlantique), Institut Mines-Télécom [Paris] (IMT)-Institut Mines-Télécom [Paris] (IMT)-Nantes université - UFR des Sciences et des Techniques (Nantes univ - UFR ST), Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - pôle Sciences et technologie, Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-Nantes Université - Institut Universitaire de Technologie Saint-Nazaire (Nantes Univ - IUT Saint-Nazaire), Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ)-École nationale vétérinaire, agroalimentaire et de l'alimentation Nantes-Atlantique (ONIRIS)-Centre National de la Recherche Scientifique (CNRS)-IMT Atlantique (IMT Atlantique), Nantes Université (Nantes Univ)-Nantes Université (Nantes Univ), IDeAS - Interfaces Dynamiques et Assemblages Stimulables (IDeAS), and ANR-17-CE34-0008,PEPSEA,Nanoparticules de plastiques dans l'environnement: source, impact et prédiction(2017)
Subjects: Fuel Technology, [CHIM]Chemical Sciences, Analytical Chemistry
Abstract: International audience; The ability of pyrolysis gas chromatographysingle bondmass spectrometry to quantify microplastics has been demonstrated; this study aims to provide a robust method using tandem mass spectrometry in order to gain in sensitivity and selectivity. The preparation of homogeneous and repeatable solid standards allowed us to perform an external calibration for six polymers in the nanogram range. Relevant indicator compounds were selected for each targeted polymer, and multiple reaction monitoring optimization was undertaken. The linearity, standard deviation and overall sensitivity were examined. After optimization, the detection limit was 15–70 ng according to the polymer. Interferences between polymers were examined, and we demonstrated that tandem mass spectrometry was necessary for the unequivocal detection of some polymers such as polyethylene and polypropylene. The method was applied to analyze the plastic particle content in bottled water. Only polyethylene terephthalate chemical compound was quantified at 42 ng.L-1. For future development, the use of internal standards will increase the method precision. It will also be important to better understand the interferences with the matrix in complex samples and the potential impact of weathering on the polymer pyrolytic response.
Published: 2023

50. Emission spectra of fullerenes: Computational evidence for blackbody-like radiation due to structural diversity and electronic similarity

Author: Lacinbala, Ozan, Calvo, Florent, Falvo, Cyril, Parneix, Pascal, Rapacioli, Mathias, Simon, Aude, Pino, Thomas, Institut des Sciences Moléculaires d'Orsay (ISMO), Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Laboratoire Interdisciplinaire de Physique [Saint Martin d’Hères] (LIPhy ), Centre National de la Recherche Scientifique (CNRS)-Université Grenoble Alpes (UGA), 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: The spectral emission of hot C60 has been experimentally shown to be broad and continuous, in apparent contradiction with the discrete and narrow absorption spectrum associated with the high symmetry of buckminsterfullerene. In the present work we computationally model the emission spectrum of isolated carbon clusters, assuming a broad distribution of isomers that are likely populated under the experimental conditions. The contributions of individual structures to the global spectrum correspond to the relaxation via recurrent fluorescence and vibrational emission, electronic and vibrational structures being described by a simple but efficient density-functional-based tight-binding scheme. The model predicts a blackbody-like emission spectrum that is naturally broad and correctly accounts for the experimental measurements, except for a maximum that is quantitatively shifted with respect to Wien's displacement law. To quantify such differences, we introduce an emissivity parameter ɛ as the ratio between the spectral emittance and the corresponding exact blackbody spectrum; ɛ is numerically found to scale as (λT)−2 at leading order with increasing temperature T and for wavelengths λ>350 nm, and we provide a theoretical justification for this behavior. Our results are discussed in the light of the astrophysical detection of interstellar fullerenes, as well as in combustion environments where carbon clusters are relevant in the context of nascent soot particle formation.
Published: 2023

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