La première partie de cette thèse (articles I et II) est consacrée à l'étude du comportement asymptotique des solutions d'un système dynamique du second ordre avec dissipation évanescente. Le système dynamique est étudié dans sa version continue et dans sa version discrète via un algorithme.La deuxième partie de cette thèse (articles III à VI) est consacrée à l'étude de plusieurs algorithmes de type proximal. Nous montrons que ces algorithmes convergent vers des solutions de certains problèmes de minimisation. Dans chaque cas, une application est donnée dans le cadre de la décomposition de domaine pour les EDP. / The first part of this thesis is devoted to the study of the asymptotic behavior of solutions of a second order dynamic system with vanishing dissipation. The dynamic system is studied in its continuous version and in its discrete version via an algorithm.The second part is about the study of several proximal-type algorithms. We show that these algorithms converge to solutions of some minimization problems. In each case, an application is given in the area of domain decomposition for PDE's.

Le contrôle de la qualité des calculs de structure suscite un intérêt croissant dans les processus de conception et de certification. Il repose sur l'utilisation d'estimateurs d'erreur, dont la mise en pratique entraîne un sur-coût numérique souvent prohibitif sur des calculs de grande taille. Le présent travail propose une nouvelle procédure permettant l'obtention d'une estimation garantie de l'erreur de discrétisation dans le cadre de problèmes linéaires élastiques résolus au moyen d'approches par décomposition de domaine. La méthode repose sur l'extension du concept d'erreur en relation de comportement au cadre des décompositions de domaine sans recouvrement, en s'appuyant sur la construction de champs admissibles aux interfaces. Son développement dans le cadre des approches FETI et BDD permet d'accéder à une mesure pertinente de l'erreur de discrétisation bien avant convergence du solveur lié à la décomposition de domaine. Une extension de la procédure d'estimation aux problèmes hétérogènes est également proposée. Le comportement de la méthode est illustré et discuté sur plusieurs exemples numériques en dimension 2. / The control of the quality of mechanical computations arouses a growing interest in both design and certification processes. It relies on error estimators the use of which leads to often prohibitive additional numerical costs on large computations. The present work puts forward a new procedure enabling to obtain a guaranteed estimation of discretization error in the setting of linear elastic problems solved by domain decomposition approaches. The method relies on the extension of the constitutive relation error concept to the framework of non-overlapping domain decomposition through the recovery of admissible interface fields. Its development within the framework of the FETI and BDD approaches allows to obtain a relevant estimation of discretization error well before the convergence of the solver linked to the domain decomposition. An extension of the estimation procedure to heterogeneous problems is also proposed. The behaviour of the method is illustrated and assessed on several numerical examples in 2 dimension.

A new combination of techniques for the numerical computation of incompressible flow is presented. The temporal discretization bases on the discontinuous Galerkin-formulation. Both constant (DG(0)) and linear approximation (DG(1)) in time is discussed. In case of DG(1) an iterative method reduces the problem to a sequence of problems each with the dimension of the DG(0) approach. For the semi-discrete problems a Galerkin/least-squares method is applied. Furthermore a non-overlapping domain decomposition method can be used for a parallelized computation. The main advantage of this approach is the low amount of information which must be exchanged between the subdomains. Due to the slight bandwidth a workstation-cluster is a suitable platform. Otherwise this method is efficient only for a small number of subdomains. The interface condition is of the Robin/Robin-type and for the Navier-Stokes equation a formulation introducing a further pressure interface condition is used. Additionally a suggestion for the implementation of the standard k-epsilon turbulence model with special wall function is done in this context. All the features mentioned above are implemented in a code called ParallelNS. Using this code the verification of this approach was done on a large number of examples ranging from simple advection-diffusion problems to turbulent convection in a closed cavity.

This diploma thesis deals with the issue of operational modal analysis, which is one of the newer areas of structural dynamics that makes it possible to estimate modal properties of structures directly during their operation. The aim of this work is to create theoretical basis of operational modal analysis, more specifically of Frequeny Domain Decomposition method. Furthermore, apply this method to a selected structure and verify the achieved results using computational modelling and experimental modal analysis. The technique of dividing the experiment to separate measurements using reference sensor was used. Evaluation of the operational modal analysis was performed using self-created function for the MATLAB software and using the commercial PULSE Operational Modal Analysis software. Obtained results were verified by computational modelling and experimental modal analysis.

In one of the first hours of study at the Institute of Mechanics of Bodies, Mechatronics and Biomechanics, the author of this work received three basic recommendations regarding measurement: 1) Do not measure! 2) If you measure, do not repeat the measurement!! 3) If you repeat the measurement, do not compare the measurements!!! However, this thesis boldly violates all three recommendations. In the introductory theoretical part, it briefly introduces the vibration of multi-degree of freedom damped systems and describes experimental ways of determining the modal damping. It also summarizes the Operational Modal Analysis (OMA) approach, explains the principle of the FDD method, and introduces EFDD (Enhanced Frequency Domain Decomposition) method which allows to determine not only natural frequencies and shapes as FDD does, but also modal damping of the shapes. A script in Matlab environment for processing vibrations using EFDD method is one of the thesis outputs. The script is first tested by computational model, where a model system with known damping is tested and damping is determined by the script. Subsequently, the work moves to the actual measurement of the real system - a bonded bar which is analysed by Experimental Modal Analysis and OMA, while the second variant uses commercial EFDD method (Brüel a Kjr company) and programmed script. In the conclusion of the thesis the damping results are compared to each other. The diploma thesis continues in Ing. M. Pop’s thesis – Modal Analysis Experimental Method Verification. From this work a part of measured data is taken. Specific cases of data use are always listed in the appropriate section of the text.

<div>As physical testing does not always yield insight into the mechanistic cause of failures, computational modeling is often used to develop an understanding of the goodness of a design and to shorten the product development time. One common, and widely used analysis technique is the Finite Element Method. A significant difficulty with the finite element method is the effort required to generate an analysis-suitable mesh due to the difference in the mathematical representation of geometry CAD and CAE systems. CAD systems commonly use Non-Uniform Rational B-Splines (NURBS) while the CAE tools rely on the finite element mesh. Efforts to unify CAD and CAE by carrying out analysis directly using NURBS models termed Isogeometric Analysis reduces the gap between CAD and CAE phases of product development. However, several challenges still remain in the field of isogeometric analysis. A critical challenge relates to the output of commercial CAD systems. B-rep CAD models generated by commercial CAD systems contain uncoupled NURBS patches and are therefore not suitable for analysis directly. Existing literature is largely missing methods to smoothly couple NURBS patches. This is the first topic of research in this thesis. Fracture-caused failures are a critical concern for the reliability of engineered structures in general and semiconductor chips in particular. The back-end of the line structures in modern semiconductor chips contain multi-material junctions that are sites of singular stress, and locations where cracks originate during fabrication or testing. Techniques to accurately model the singular stress fields at interfacial corners are relatively limited. This is the second topic addressed in this thesis. Thus, the overall objective of this dissertation is to develop an isogeometric framework for parametric domain decomposition and analysis of singular stresses using enriched isogeometric analysis.</div><div><br></div><div>Geometrically speaking, multi-material junctions, sub-domain interfaces and crack surfaces are lower-dimensional features relative to the two- or three-dimensional domain. The enriched isogeometric analysis described in this research builds enriching approximations directly on the lower-dimensional geometric features that then couple sub-domains or describe cracks. Since the interface or crack geometry is explicitly represented, it is easy to apply boundary conditions in a strong sense and to directly calculate geometric quantities such as normals or curvatures at any point on the geometry. These advantages contrast against those of implicit geometry methods including level set or phase-field methods. In the enriched isogeometric analysis, the base approximations in the domain/subdomains are enriched by the interfacial fields constructed as a function of distance from the interfaces. To circumvent the challenges of measuring distance and point of influence from the interface using iterative operations, algebraic level sets and algebraic point projection are utilized. The developed techniques are implemented as a program in the MATLAB environment named as <i>Hierarchical Design and Analysis Code</i>. The code is carefully designed to ensure simplicity and maintainability, to facilitate geometry creation, pre-processing, analysis and post-processing with optimal efficiency. </div><div><br></div><div>To couple NURBS patches, a parametric stitching strategy that assures arbitrary smoothness across subdomains with non-matching discretization is developed. The key concept used to accomplish the coupling is the insertion of a “parametric stitching” or p-stitching interface between the incompatible patches. In the present work, NURBS is chosen for discretizing the parametric subdomains. The developed procedure though is valid for other representations of subdomains whose basis functions obey partition of unity. The proposed method is validated through patch tests from which near-optimal rate of convergence is demonstrated. Several two- and three-dimensional elastostatic as well as heat conduction numerical examples are presented.</div><div><br></div><div>An enriched field approximation is then developed for characterizing stress singularities at junctions of general multi-material corners including crack tips. Using enriched isogeometric analysis, the developed method explicitly tracks the singular points and interfaces embedded in a non-conforming mesh. Solution convergence to those of linear elastic fracture mechanics is verified through several examples. More importantly, the proposed method enables direct extraction of generalized stress intensity factors upon solution of the problems without the need to use <i>a posteriori</i> path-independent integral such as the J-integral. Next, the analysis of crack initiation and propagation is carried out using the alternative concept of configurational force. The configurational force is first shown to result from a configurational optimization problem, which yields a configurational derivative as a necessary condition. For specific velocities imposed on the heterogeneities corresponding to translation, rotation or scaling, the configurational derivative is shown to yield the configurational force. The use of configurational force to analyze crack propagation is demonstrated through examples.</div><div><br></div><div>The developed methods are lastly applied to investigate the risk of ratcheting-induced fracture in the back end of line structure during thermal cycle test of a epoxy molded microelectronic package. The first principal stress and the opening mode stress intensity factor are proposed as the failure descriptors. A finite element analysis sub-modeling and load decomposition procedure is proposed to study the accumulation of plastic deformation in the metal line and to identify the critical loading mode. Enriched isogeometric analysis with singular stress enrichment is carried out to identify the interfacial corners most vulnerable to stress concentration and crack initiation. Correlation is made between the failure descriptors and the design parameters of the structure. Crack path from the identified critical corner is predicted using both linear elastic fracture mechanics criterion and configurational force criterion. </div>

Au cours des dernières décennies, les plasmas créés par une décharge micro-ondes ont de plusen plus attiré l’attention de la communauté scientifique aérospatiale sur le sujet du contrôled’écoulements. En effet, il a été démontré expérimentalement que le dépôt d’énergie obtenu parle plasma peut modifier les propriétés aérodynamiques de l’écoulement autour d’un objet telleque la trainée de frottement. Or, la conception et l’optimisation de ces actionneurs plasma entant que technique de contrôle d’écoulements nécessitent une compréhension approfondie de laphysique sous-jacente que les seules expériences sont incapables de fournir.Dans ce contexte, nous nous intéressons à la modélisation numérique de l’interaction desondes électromagnétiques avec un plasma et le gaz afin de mieux comprendre la nature desdécharges micro-ondes et leur applicabilité. La modélisation de ces phénomènes présente desdifficultés importantes en raison du couplage multi-physique et donc de la multitude des échellesspatiales et temporelles qui apparaissent. Ce travail de thèse traite des questions de physiqueet de mathématiques appliquées soulevées par la modélisation numérique de ces plasmas.La première partie du travail se focalise sur les questions de validité du modèle physique duclaquage micro-onde fondé sur l’approximation de champ effectif local. En raison des gradientsde densité du plasma très élevés, la validité du concept de champ effectif local peut être misen doute. Pour cela, un modèle fluide du second ordre est développé en incluant une equationd’énergie électronique non-locale. Cette modélisation permet de décrire de façon plus précisele dépôt d’énergie par plasma induisant la formation d’ondes de choc dans le gaz. Une analysedimensionnelle du système d’équations fluide permet de caractériser la non-localité en espace dubilan d’énergie électronique en fonction du champ électrique réduit et de la fréquence de l’onderéduite. Une discussion est également menée sur d’autres approximations des coefficients detransport électronique. Dans une deuxième partie, la construction et l’analyse d’une méthode multi-échelles derésolution numérique du problème de propagation des ondes électromagnétiques dans le plasmasont réalisées. Il s’agit du couplage entre les équations de Maxwell dans le domaine temporel avecune équation de quantité de mouvement pour les électrons. L’approche s’appuie sur la méthodede décomposition de domaine de type Schwartz, basée sur une formulation variationnelle duschéma de Yee et utilisant deux niveaux de grilles Cartésiennes emboitées. Une grille locale,appelée patch, est utilisée pour calculer de manière itérative la solution dans la région du plasmaoù une meilleure précision est requise. La méthode proposée permet le raffinement local etdynamique du maillage spatial tout en conservant l’énergie du système. Une analyse théorique dela convergence de l’algorithme pour les résolutions temporelles explicite et implicite est égalementréalisée. Dans la dernière partie, des simulations numériques sur le claquage micro-ondes et la formation de structures filamentaires de plasma sont conduites. Les effets de différents types d’approximations sur le modèle physique du plasma sont analysés. Puis, ces expériences numériques démontre la précision et l’efficacité, en terme de temps de calcul, de la méthode multi-échelleproposée. Enfin, on étudie les effets de chauffage du gaz sur la formation et l’entretien de structures filamentaires dans l’air à pression atmosphérique. Pour cela, le modèle micro-onde-plasma développé est couplé avec les équations de Navier-Stokes instationnaires pour les écoulements compressibles. Les simulations montrent des caractéristiques intéressantes de la dynamique deces structures plasma pendant le processus de chauffage du gaz, qui sont en accord étroit avec les données expérimentales. / In recent decades, microwave discharge plasmas have attracted increasing attention of aerospace scientific community to the subject of aerodynamic flow control because of their capability of sub- stantially modifying the properties of the flow around bodies by effective energy deposition. The design and optimization of these plasma actuators as flow control technique require a compre- hensive understanding of the complex physics involved that the sole experiments are incapable to provide.In this context, we have interest in the numerical modeling of the mutual interaction of elec- tromagnetic waves with plasma and gas in order to better understand the nature of microwave discharges and their applicability. A challenging problem arises when modeling such phenomena because of the coupling of different physics and therefore the multiplicity of spatial and tempo- ral scales involved. A solution is provided by this thesis work which addresses both physics and applied mathematics questions related to microwave plasma modeling.The first part of this doctorate deals with validity matters of the physical model of microwave breakdown based on the local effective field concept. Because of large plasma density gradients, the local effective field approximation is questionable and thus a second-order plasma fluid model is developed, where the latter approximation is replaced by the local mean energy approximation. This modeling approach enables to take into account the non-locality in space of the electron energy balance that provides a more accurate description of the energy deposition by microwave plasma leading to the shock waves formation into the gas. A dimensionless analysis of the plasma fluid system is performed in order to theoretically characterize the non-locality of the introduced electron energy equation as function of the reduced electric field and wave frequency. It also discusses other approximations related to the choice and method of calculation of electron transport coefficients.Concerning the mathematical aspects, the thesis work focuses on the design and the analysis of a multiscale method for numerically solving the problem of electromagnetic wave propagation in microwave plasma. The system of interest consists of time-dependent Maxwell’s equations coupled with a momentum transfer equation for electrons. The developed approach consists of a Schwartz type domain decomposition method based on a variational formulation of the standard Yee’s scheme and using two levels of nested Cartesian grids. A local patch of finite elements is used to calculate in an iterative manner the solution in the plasma region where a better precision is required. The proposed technique enables a conservative local and dynamic refinement of the spatial mesh. The convergence behavior of the iterative resolution algorithm both in an explicit and implicit time-stepping formulation is then analyzed.In the last part of the doctorate, a series of numerical simulations of microwave breakdown and the filamentary plasma array formation in air are performed. They allow to study in detail the consequences of the different types of physical approximations adopted in the plasma fluid model. Then, these numerical experiments demonstrate the accuracy and the computational efficiency of the proposed patch correction method for the problem of interest. Lastly, a numerically investigation of the effects of gas heating on the formation and sustaining of the filamentary plasma array in atmospheric-pressure air is carried out. For doing this, the developed microwave-plasma model is coupled with unsteady Navier-Stokes equations for compressible flows. The simulations provide interesting features of the plasma array dynamics during the process of gas heating, in close agreement with experimental data.

Efficient analysis and storage of data is an integral but often challenging task when working with computation fluid dynamics mainly due to the amount of data it can output. Methods centered around the proper orthogonal decomposition were used to analyze, compress, and model various simulation cases. Two different high-fidelity, time-accurate turbomachinery simulations were investigated to show various applications of the analysis techniques. The first turbomachinery example was used to illustrate the extraction of turbulent coherent structures such as traversing shocks, vortex shedding, and wake variation from deswirler and rotor blade passages. Using only the most dominant modes, flow fields were reconstructed and analyzed for error. The reconstructions reproduced the general dynamics within the flow well, but failed to fully resolve shock fronts and smaller vortices. By decomposing the domain into smaller, independent pieces, reconstruction error was reduced by up to 63 percent. A new method of data compression that combined an image compression algorithm and the proper orthogonal decomposition was used to store the reconstructions of the flow field, increasing data compression ratios by a factor of 40.The second turbomachinery simulation studied was a three-stage fan with inlet total pressure distortion. Both the snapshot and repeating geometry methods were used to characterize structures of static pressure fluctuation within the blade passages of the third rotor blade row. Modal coefficients filtered by frequencies relating to the inlet distortion pattern were used to produce reconstructions of the pressure field solely dependent on the inlet boundary condition. A hybrid proper orthogonal decomposition method was proposed to limit burdens on computational resources while providing high temporal resolution analysis.Parametric reduced order models were created from large databases of transient and steady conjugate heat transfer and airfoil simulations. Performance of the models were found to depend heavily on the range of the parameters varied as well as the number of simulations used to traverse that range. The heat transfer models gave excellent predictions for temperature profiles in heated solids for ambitious parameter ranges. Model development for the airfoil case showed that accuracy was highly dependent on modal truncation. The flow fields were predicted very well, especially outside the boundary layer region of the flow.

Semicrystalline polymers are an important class of materials for their prevalence in today's markets and their desirable properties. These properties depend on the early stages of the polymer crystallization process where a crystal nucleates from the polymer melt. This nucleation process is conventionally understood via an extension of Classical Nucleation Theory to polymers (CNTP). However, recent experimental and simulation evidence points to nucleation mechanisms that do not agree with the predictions of CNTP. Specifically, these experiments suggest a previously unrecognized role of nematic phases in mediating the melt"“crystal transtion. To explain these observations, several new theories of nucleation alternate to CNTP have emerged in the literature, all of which suggest specific modifications to the free energy landscape (FEL) near-equilibrium. To address these theoretical controversies, this dissertation aimed to study the equilibrium phase behavior of polymers via Monte Carlo (MC) simulations. Simulating equilibrium phase behavior of polymer melts is not a trivial task due to the large free energy barriers involved. Throughout this research, we employed a combination of strategies to speed up these molecular simulations. First, we employed a domain decomposition to divide the simulation box into multiple independent simulations that execute independent MC trajectories in parallel. The novel GPU-accelerated MC algorithm successfully and accurately simulated the phase behavior of bead spring chains. Additionally, it sped up MC simulations of Lennard Jones chains by up to 10 times. In its current form, the GPU-accelerated algorithm did not achieve significant speedups to improve outcomes of simulating large polymer melts with detailed potentials. We recommended various strategies to improving the current algorithm. This reality motivated the use of biased MC simulations to study the phase behavior of polymers more expediently without the need for GPU acceleration. Specifically, the latter part of the Dissertation employed Wang Landau MC (WLMC) simulations to build phase diagrams and expanded ensemble density of states (EXEDOS) simulations to construct FELs. Phase diagrams from WLMC simulations divided volume-temperature space into melt, nematic and crystal phases. Then, FELs from EXEDOS simulations at equilibrium provided direct access to the relative stability and minimum free energy paths between coexistant states. By employing a two-dimensional EXEDOS sampling in both crystal and nematic order for hard bead semiflexible oligomers with a stepwise bending stiffness, we built FELs that show that the crystalline transition cooperatively and simultaneously formed crystal and nematic order. This nucleation mechanism was not in agreement with predictions from CNTP or newer theoretical formulations. To investigate the sensitivity of the phase behavior to the employed polymer model, we then employed WLMC simulations to build phase diagrams for a number of different polymer models to ascertain their impact on the resulting nucleation mechanism. We found that the phase behavior was sensitive to the form of the bending stiffness potential used. Chains with a stepwise bending stiffness yielded the previously mentioned cooperative and simultaneous crystal and nematic ordering. In contrast, chains with a harmonic bending stiffness potential crystallized via a two-step nucleation process, first forming a nematic phase that nucleates the crystal. The latter nucleation mechanism was in line with predictions from new theories of nucleation that incorporate the nematic phase as a precursor. Furthermore, we found that it is important to correct for excluded volume differences when comparing chains with soft and hard beads or chains with differing bending stiffnesses.

Der GDSW-Vorkonditionierer ist ein zweistufiges überlappendes Schwarz-Gebietszerlegungsverfahren mit einem energieminimierenden Grobraum, dessen parallele Skalierbarkeit durch das direkt gelöste Grobproblem begrenzt ist. Zur Verbesserung der parallelen Skalierbarkeit wurde hier eine mehrstufige Erweiterung eingeführt. Für den Fall skalarer elliptischer Probleme wurde eine Konditionierungszahlschranke aufgestellt. Die parallele Implementierung wurde in das quelloffene ShyLU/FROSch Paket der Trilinos-Softwarebibliothek (http://trilinos.org) integriert und auf mehreren der leistungsstärksten Supercomputern der Welt (JUQUEEN, Forschungszentrum Jülich; SuperMUC-NG, LRZ Garching; Theta, Argonne Leadership Computing Facility, Argonne National Laboratory, USA) für Modellprobleme (Laplace und lineare Elastizität) getestet. Das angestrebte Ziel einer verbesserten parallelen Skalierbarkeit wurde erreicht, der Bereich der Skalierbarkeit wurde um mehr als eine Größenordnung erweitert. Die größten Rechnungen verwendeten mehr als 200000 Prozessorkerne des Theta Supercomputers. Zudem wurde die Anwendung des GDSW-Vorkonditionierers auf ein vollständig gekoppeltes nichtlineare Deformations-Diffusions Problem in der Chemomechanik betrachtet.