Les progrès réalisés depuis plusieurs décennies, à la fois en termes de connaissances physiques, numériques et de puissance informatique disponible, permettent de traiter des simulations de plus en plus complexes. Les modélisations d'écoulements fluviaux et maritimes n'échappent pas à cette tendance. Ainsi, pour de très nombreuses applications de ce type, les modélisateurs doivent mettre en œuvre de véritables "systèmes de modélisation", couplant entre eux plusieurs modèles et logiciels, représentant différentes parties du système physique. La mise en place de tels systèmes permet de traiter de nombreuses études, comme par exemple les impacts de construction d'ouvrages d'art ou industriels, ou encore l'évaluation des aléas suite à un événement exceptionnel, etc.Dans le cadre de cette thèse, nous abordons cette problématique en utilisant une méthodologie de type Schwarz, empruntée à la théorie de décomposition de domaine, dont le principe est de ramener la résolution d'un problème complexe à celle de plusieurs sous-problèmes plus simples, grâce à un algorithme itératif. Ces méthodologies sont particulièrement bien adaptées au couplage de codes industriels puisqu'elles sont très peu intrusives.Cette thèse, réalisée dans le cadre d'un contrat CIFRE et grâce au financement du projet européen CRISMA, a été fortement ancrée dans un contexte industriel. Elle a été réalisée au sein d'Artelia en collaboration avec l'équipe AIRSEA du Laboratoire Jean Kuntzmann, avec pour objectif principal de transférer vers Artelia des connaissances et du savoir-faire concernant les méthodologies de couplage de modèles.Nous développons, dans le cadre de cette thèse, une méthodologie de couplage multi-modèles et de dimensions hétérogènes basée sur les méthodes de Schwarz, afin de permettre la modélisation de problématiques complexes dans des cas opérationnels (en complexifiant les problématiques étudiées au fur et à mesure de la thèse). Du point de vue industriel, les couplages mis en place sont fortement contraints par les logiciels utilisés répondant aux besoins d'Artelia (Telemac-3D, Mascaret, InterFOAM, Open-PALM).Nous étudions tout d'abord un couplage 1-D/3-D résolvant des écoulements à surface libre sous un même système de logiciel Telemac-Mascaret. L'avantage d'un tel couplage est une réduction de coût grâce à l'utilisation du modèle 1-D. Toutefois l’une des difficultés liées au changement de dimension réside dans la définition même de la notion de couplage entre des modèles de dimensions différentes. Ceci conduit à une solution couplée qui n’est pas définie d’une façon unique et qui dépend du choix des opérateurs d’interfaces.Puis nous nous intéressons au couplage monophasique/diphasique (1-D/3-D et 3-D/3-D) entre le système de logiciel Telemac-Mascaret et InterFOAM (modèle diphasique VOF), où la difficulté du choix des opérateurs d'interface lors du changement de physique (monophasique/diphasique) est aussi présente. Ce couplage a pour avantage de rendre possible la résolution d’écoulements complexes, que le système Telemac-Mascaret ne peut pas simuler (déferlement, lame d'eau, écoulement en charge, etc.) en utilisant localement InterFOAM avec son coût de calcul très important. Enfin, nous étudions l’application du couplage monophasique/diphasique sur un cas opérationnel d’étude d’ingénierie.Par ailleurs, les travaux effectués lors du projet CRISMA, pour le développement d'une application permettant de simuler les différents aspects d'une crise liée aux risques de submersions marines en Charente Maritime, coordonnés par Artelia, sont également présentés. Le projet CRISMA a pour objectif d'améliorer l'aide à la décision en se basant sur la simulation pour la gestion opérationnelle des situations de crise dans différents domaines du risque naturel et industriel (inondations, feux de forêt, pollutions accidentelles, etc.). / Progress has been performed for decades, in terms of physical knowledge, numerical techniques and computer power, that allows to address more and more complex simulations. Modelling of river and marine flows is no exception to this rule. For many applications, engineers have now to implement complex "modelling systems", coupling several models and software, representing various parts of the physical system. Such modelling systems allow addressing numerous studies, like quantifying the impacts of industrial constructions or highway structures, or evaluating the consequences of an extreme event.In the framwork of the present thesis, we address model coupling techniques using Schwarz's methodology, which is based on domain decomposition methods. The basic principle is to reduce the resolution of a complex problem into several simpler sub-problems, thanks to an iterative algorithm. These methods are particularly well suited for industrial codes, since they are very few intrusive.This thesis was realized within the framework of a CIFRE contract and thanks to the funding of the European CRISMA project and was thus greatly influenced by this industrial context. It was performed within the Artelia company, in collaboration with the AIRSEA team of the Jean Kuntzmann Laboratory, with the main objective of transferring to Artelia some knowledge and expertise regarding coupling methodologies.In this thesis, we develop a methodology for multi-model coupling with heterogeneous dimensions, based on Schwarz's methods, in order to allow modelling of complex problems in operational cases. From the industrial viewpoint, the developed coupled models must use software meeting Artelia's needs (Telemac-3D, Mascaret, InterFOAM, Open-PALM).We firstly study a testcase coupling 1-D and 3-D free surface flows, using the same software system Telemac-Mascaret. The advantage of such coupling is a reduction of the computation cost, thanks to the use of a 1-D model. However the change in the model dimension makes it difficult to define properly the notion of coupling, leading to a coupled solution which is not defined in a unique way but depends on the choice of the interface operators.Then we study a coupling case between a monophasic model and a diphasic model (1-D/3-D and 3-D/3-D), using Telemac-Mascaret and InterFOAM software systems. Once again, the main difficulty lies in the definition of interfaces operators, due to the change in the physics (monophasic / diphasic). Such a coupling makes it possible to solve complex flows that the Telemac-Mascaret system alone cannot address (breaking waves, water blade, closed-conduit flow, etc.), by locally using InterFOAM where necessary (InterFOAM is very expensive in terms of computations). Finally, we implement such a monophasic/diphasic coupling on an operational engineering study.In addition, we also present the work done during the CRISMA project. The overall objective of the CRISMA project was to develop a simulation-based decision support system for the operational crisis management in different domains of natural or industrial risks (floods, forest fires, accidental pollution, etc.). In this context, Artelia coordinated the development of an application allowing to simulate various aspects of crisis linked to flood risks in Charente-Maritime.

Cette thèse développe l'étude des complexes de nickel(II) porteurs de ligands carbènes N hétérocycliques (NHC) selon deux axes: la synthèse et la caractérisation de complexes nickelacycliques avec un ligand chélatant carbone-carbone (CNHC, Calkyl); et leur activité catalytique dans la construction des liaisons carbone-carbone (Csp2–Csp2/Csp3) des 1-chalcogènes-azoles par fonctionnalisation des liaisons carbone-hydrogène (C–H). Une série de produits d'addition d'acétonitrile métallacycliques CNHC,Calkyl-Ni(II) cationiques a été synthétisée par élimination d'un ligand cyclopentadiényle des nickelacycles demi-sandwich a 18 électrons de valence parents. Il a été déterminé que les complexes cationiques existaient en tant qu'espèce Ni(II) à 14 électrons de valence en forme de T, insaturée de manière coordonnée et électronique, à l'état solide. L'application de ces nouveaux complexes au couplage croisé du benzothiazole avec les iodoarènes s'est avérée une stratégie efficace dans la formation des liaisons Csp2–Csp2, par la combinaison d'un échafaudage métallacyclique stabilisant avec des ligands labiles. La découverte d'une espèce demi sandwich Ni(II)-(NHC)-(benzothiazolyle) inactif dans l'arylation du benzothiazole, mais actif dans le couplage du benzothiazole avec les iodoalcanes, constitue le premier exemple de construction des liaisons Csp2–Csp3 du benzothiazole avec un catalyseur Ni(II)-NHC. / This thesis develops the study of nickel(II) complexes bearing N-heterocyclic carbene ligands (NHC) in two axes: the synthesis and characterization of nickelacyclic complexes with a carbon-carbon chelating ligand (CNHC,Calkyl); and their catalytic activity in the construction of carbon-carbon bonds (Csp2–Csp2/Csp3) of 1-chalcogene-azoles by carbon-hydrogen (C–H) bond functionalization. A series of cationic CNHC,Calkyl-Ni(II) metallacyclic acetonitrile adducts was synthetized by the removal of a cyclopentadienyl ligand from parent 18 valence electron half-sandwich nickelacycles. The cationic complexes were determined to exist as rare coordinatively and electronically unsaturated T-shaped 14 valence electron Ni(II) species, in the solid state. Application of these new complexes to the cross-coupling of benzothiazole with iodoarenes proved to be a successful strategy in Csp2–Csp2 bond formation, by the combination of a stabilizing metallacyclic scaffold with labile ligands. The discovery of a half-sandwich Ni(II)-(NHC)-(benzothiazolyl) species, inactive in the arylation of benzothiazole, but active for the cross-coupling of benzothiazole with iodoalkanes shows the first example of benzothiazole Csp2–Csp3 bond construction with a Ni(II)-NHC catalyst.

Abstract The subjects of this thesis are the dynamics of liquid crystals in external electric and magnetic fields as well as the magnetic properties of small molecules, both studied by liquid crystal nuclear magnetic resonance (LC NMR) spectroscopy. Director dynamics of a liquid crystal 5CB in external magnetic and electric fields was studied by deuterium NMR and spectral simulations. A new theory was developed to explain the peculiar oscillations observed in the experimental spectra collected during fast director rotation. A spectral simulation program based on this new theory was developed and the outcome of the simulations was compared with the experimental results to verify the tenability of the theory. In the studies on the properties of small solute molecules, LC NMR was utilised to obtain information about anisotropic nuclear magnetic interaction tensors. The nuclear magnetic shielding tensor was studied in methyl halides, the spin-spin coupling tensor in methyl mercury halides and the quadrupolar coupling tensor in deuterated benzenes. The effects of small-amplitude molecular motions and solvent interactions on the obtained parameters were considered in each case. Finally, the experimental results were compared to the corresponding computational NMR parameters calculated in parallel with the experimental work.

No description available.

Solid-fluid two-phase flows, where the solid volume fraction is large either by geometry or by population (as in slurry flows), are ubiquitous in nature and industry. The interaction between the fluid and the suspended solids, in such flows, are too strongly coupled rendering the assumption of a single-way interaction (flow influences particle motion alone but not vice-versa) invalid and inaccurate. Most commercial flow solvers do not account for twoway interactions between fluid and immersed solids. The current state-of-art is restricted to two-way coupling between spherical particles (of very small diameters, such that the particlediameter to the characteristic flow domain length scale ratio is less than 0.01) and flow. These solvers are not suitable for solving several industrial slurry flow problems such as those of hydrates which is crucial to the oil-gas industry and rheology of slurries, flows in highly constrained geometries like microchannels or sessile drops that are laden with micro-PIV beads at concentrations significant for two-way interactions to become prominent. It is therefore necessary to develop direct numerical simulation flow solvers employing rigorous two-way coupling in order to accurately characterise the flow profiles between large immersed solids and fluid. It is necessary that such a solution takes into account the full 3D governing equations of flow (Navier-Stokes and continuity equations), solid translation (Newton’s second law) and solid rotation (equation of angular momentum) while simultaneously enabling interaction at every time step between the forces in the fluid and solid domains. This thesis concerns with development and rigorous validation of a 3D solid-fluid solver based on a novel variant of immersed-boundary method (IBM). The solver takes into account full two-way fluid-solid interaction with 6 degrees-of-freedom (6DOF). The solid motion solver is seamlessly integrated into the Gerris flow solver hence called Gerris Immersed Solid Solver (GISS). The IBM developed treats both fluid and solid in the manner of “fluid fraction” such that any number of immersed solids of arbitrary geometry can be realised. Our IBM method also allows transient local mesh adaption in the fluid domain around the moving solid boundary, thereby avoiding problems caused by the mesh skewness (as seen in common mesh-adaption algorithms) and significantly improves the simulation efficiency. The solver is rigorously validated at levels of increasing complexity against theory and experiment at low to moderate flow Reynolds number. At low Reynolds numbers (Re 1) these include: the drag force and terminal settling velocities of spherical bodies (validating translational degrees of freedom), Jeffrey’s orbits tracked by elliptical solids under shear flow (validating rotational and translational degrees of freedom) and hydrodynamic interaction between a solid and wall. Studies are also carried out to understand hydrodynamic interaction between multiple solid bodies under shear flow. It is found that initial distance between bodies is crucial towards the nature of hydrodynamic interaction between them: at a distance smaller than a critical value the solid bodies cluster together (hydrodynamic attraction) and at a distance greater than this value the solid bodies travel away from each other (hydrodynamic repulsion). At moderately high flow rates (Re O(100)), the solver is validated against migratory motion of an eccentrically placed solid sphere in Poisuelle flow. Under inviscid conditions (at very high Reynolds number) the solver is validated against chaotic motion of an asymmetric solid body. These validations not only give us confidence but also demonstrate the versatility of the GISS towards tackling complex solid-fluid flows. This work demonstrates the first important step towards ultra-high resolution direct numerical simulations of solid-fluid flows. The GISS will be available as opensource code from February 2015.

International Telemetering Conference Proceedings / October 25-28, 1999 / Riviera Hotel and Convention Center, Las Vegas, Nevada / The Instrumentation and Telemetry Departments at Sandia National Laboratories have been exploring the instrumentation of sealed canisters where the flight application will not tolerate either the presence of a chemical power source or penetration by power supply wires. This paper will describe the application of a low power micro-controller based instrumentation system that uses magnetic coupling for both power and data to support a flight application.

Correlations and entanglement in a chain of three oscillators A,B,C with nearest neighbour coupling is studied. Oscillators A,B and B,C are coupled but there is no direct coupling between oscillators A,C. Examples with initial factorizable states are considered, and the time evolution is calculated. It is shown that the dynamics of the tri-partite system creates correlations and entanglement among the three oscillators and in particular, between oscillators A,C which are not coupled directly. We have performed photon number selective and non-selective measurements on oscillator A and we investigated their effects on the correlations and entanglement. It is shown that, before the measurement, the correlations between oscillators A,C can be stronger than the correlations of oscillators A,B. Moreover, some entanglement witness shows that oscillators A,C are entangled but the oscillators A,B might or might not be entangled. By using quantum discord, which measures the quantumness of correlations, it is shown that there are quantum correlations between oscillators A,B and after the measurements in both cases of selective and non-selective measurements, oscillators A,B and A,C become classically correlated.

Accurate predictions of macroscopic multiphase flow properties, such as relative permeability and capillary pressure, are necessary for making key decisions in reservoir engineering. These properties are usually measured experimentally, but pore-scale network modeling has become an efficient alternative for understanding fundamental flow behavior and prediction of macroscopic properties. In many cases network modeling gives excellent agreement with experiment by using models physically representative of real media. Void space within a rock sample can be extracted from high resolution images and converted to a topologically equivalent network of pores and throats. Multiphase fluid transport is then modeled by imposing mass conservation at each pore and implementing the Young-Laplace equation in pore throats; the resulting pressure field and phase distributions are used to extract macroscopic properties. Advancements continue to be made in making network modeling predictive, but one limitation is that artificial (e.g. constant pressure gradient) boundary conditions are usually assumed; they do not reflect the local saturations and pressure distributions that are affected by flow and transport in the surrounding media. In this work we demonstrate that flow behavior at the pore scale, and therefore macroscopic properties, is directly affected by the boundary conditions. Pore-scale drainage is modeled here by direct coupling to other pore-scale models so that the boundary conditions reflect flow behavior in the surrounding media. Saturation couples are used as the mathematical tool to ensure continuity of saturations between adjacent models. Network simulations obtained using the accurate, coupled boundary conditions are compared to traditional approach and the resulting macroscopic petrophysical properties are shown to be largely dependent upon the specified boundary conditions. The predictive ability of network simulations is improved using the novel network coupling scheme. Our results give important insight into upscaling as well as approaches for including pore-scale models directly into reservoir simulators. / text

With the depletion of oil reserves and increase in oil price, the enhanced oil recovery methods such as polymer flooding to increase oil production from water flooded fields are becoming more attractive. Effective design of these processes is challenging because the polymer chemistry has a strong effect on reaction and fluid rheology, which in turn has a strong effect on fluid transport. We have implemented a well-established polymer model within the Implicit Parallel Accurate Reservoir Simulator (IPARS), which enables parallel simulation of non-Newtonian fluid flow through porous media. The following properties of polymer solution are modeled in this work: 1) polymer adsorption; 2) polymer viscosity as a function of salinity, hardness, polymer concentration, and shear rate; 3) permeability reduction; 4) inaccessible pore volume. IPARS enables field-scale polymer flooding simulation with its parallel computation capability. In this thesis, several numerical examples are presented. The result of polymer module is verified by UTCHEM, a three-dimensional chemical flood simulator developed at the University of Texas at Austin. The parallel capability is also tested. The influence of different shear rate calculations is investigated in homogeneous and heterogeneous reservoirs. We observed that the wellbore velocity calculation instead of Darcy velocity reduces the grid effect for coarse mesh. We noted that the injection bottom hole pressure is very sensitive to the shear rate calculation. However, cumulative oil recovery and overall oil saturation appear to not be sensitive to grid and shear rate calculation for same reservoir. There are two models to model the ground water infiltration in vadose zone. One is Richard’s Equation (RE) model. And the other is two-phase flow model. In this work, we compare the two-phase model with an RE model to ascertain, under common scenarios such as infiltration or injection of water into initially dry soils, the similarities and differences in solutions behaviors, the ability of each model to simulate such infiltration processes under realistic scenarios, and to investigate the numerical efficiencies and difficulties which arise in these models. Six different data sets were assembled as benchmark infiltration problems in the unsaturated zone. The comparison shows that two-phase model holds for general porous media and is not limited by several assumptions that must be made for the RE formulation, while RE is applicable only for shallow regions (vadose) that are only several meters in depth and a fully saturated bottom boundary condition must be assumed. / text

Pore-scale network modeling has become an effective method for accurate prediction and upscaling of macroscopic properties, such as permeability. Networks are either mapped directly from real media or stochastic methods are used that simulate their heterogeneous pore structure. Flow is then modeled by enforcing conservation of mass in each pore and approximations to the momentum equations are solved in the connecting throats. In many cases network modeling compares favorably to experimental measurements of permeability. However, computational and imaging restrictions generally limit the network size to the order of 1 mm3 (few thousand pores). For extremely heterogeneous media these models are not large enough in capturing the petrophysical properties of the entire heterogeneous media and inaccurate results can be obtained when upscaling to the continuum scale. Moreover, the boundary conditions imposed are artificial; a pressure gradient is imposed in one dimension so the influence of flow behavior in the surrounding media is not included. In this work we upscale permeability in large, heterogeneous media using physically-representative pore-scale network models (domain ~106 pores). High-performance computing is used to obtain accurate results in these models, but a more efficient, novel domain decomposition method is introduced for upscaling the permeability of pore-scale models. The medium is decomposed into hundreds of smaller networks (sub-domains) and then coupled with the surrounding models to determine accurate boundary conditions. Finite element mortars are used as a mathematical tool to ensure interfacial pressures and fluxes are matched at the interfaces of the networks boundaries. The results compare favorably to the more computationally intensive (and impractical) approach of upscaling the media as a single model. Moreover, the results are much more accurate than traditional hierarchal upscaling methods. This upscaling technique has important implications for using pore-scale models directly in reservoir simulators in a multiscale setting. The upscaling techniques introduced here on single phase flow can also be easily extended to other flow phenomena, such as multiphase and non-Newtonian behavior. / text