Dissertationen: „Monte-Charge“

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Aung, Pyie Phyo. „Monte Carlo Simulations of charge Transport in Organic Semiconductors“. University of Akron / OhioLINK, 2014. http://rave.ohiolink.edu/etdc/view?acc_num=akron1418272111.

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2

Jakobsson, Mattias. „Monte Carlo Studies of Charge Transport Below the Mobility Edge“. Doctoral thesis, Linköpings universitet, Beräkningsfysik, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-74322.

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Charge transport below the mobility edge, where the charge carriers are hopping between localized electronic states, is the dominant charge transport mechanism in a wide range of disordered materials. This type of incoherent charge transport is fundamentally different from the coherent charge transport in ordered crystalline materials. With the advent of organic electronics, where small organic molecules or polymers replace traditional inorganic semiconductors, the interest for this type of hopping charge transport has increased greatly. The work documented in this thesis has been dedicated to the understanding of this charge transport below the mobility edge. While analytical solutions exist for the transport coefficients in several simplified models of hopping charge transport, no analytical solutions yet exist that can describe these coefficients in most real systems. Due to this, Monte Carlo simulations, sometimes described as ideal experiments performed by computers, have been extensively used in this work. A particularly interesting organic system is deoxyribonucleic acid (DNA). Besides its overwhelming biological importance, DNA’s recognition and self-assembly properties have made it an interesting candidate as a molecular wire in the field of molecular electronics. In this work, it is shown that incoherent hopping and the Nobel prize-awarded Marcus theory can be used to describe the results of experimental studies on DNA. Furthermore, using this experimentally verified model, predictions of the bottlenecks in DNA conduction are made. The second part of this work concerns charge transport in conjugated polymers, the flagship of organic materials with respect to processability. It is shown that polaronic effects, accounted for by Marcus theory but not by the more commonly used Miller-Abrahams theory, can be very important for the charge transport process. A significant step is also taken in the modeling of the off-diagonal disorder in organic systems. By taking the geometry of the system from large-scale molecular dynamics simulations and calculating the electronic transfer integrals using Mulliken theory, the off-diagonal disorder is for the first time modeled directly from theory without the need for an assumed parametric random distribution.

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Krapohl, David. „Monte Carlo and Charge Transport Simulation of Pixel Detector Systems“. Doctoral thesis, Mittuniversitetet, Avdelningen för elektronikkonstruktion, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:miun:diva-24763.

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This thesis is about simulation of semiconductor X-ray and particledetectors. The simulation of a novel coating for solid state neutrondetectors is discussed as well as the implementation of a simulationframework for hybrid pixel detectors.Today’s most common thermal neutron detectors are proportionalcounters, that use 3He gas in large tubes or multi wire arrays. Globalnuclear disarmament and the increase in use for homeland securityapplications has created a shortage of the gas which poses a problemfor neutron spallation sources that require higher resolution and largersensors. In this thesis a novel material and clean room compatible pro-cess for neutron conversion are discussed. Simulations and fabricationhave been executed and analysed in measurements. It has been proventhat such a device can be fabricated and detect thermal neutrons.Spectral imaging hybrid pixel detectors like the Medipix chipare the most advanced imaging systems currently available. Thesechips are highly sophisticated with several hundreds of transistors perpixel to enable features like multiple thresholds for noise free photoncounting measurements, spectral imaging as well as time of arrivalmeasurements. To analyse and understand the behaviour of differentsensor materials bonded to the chip and to improve development offuture generations of the chip simulations are necessary. Generally, allparts of the detector system are simulated independently. However, itis favourable to have a simulation framework that is able to combineMonte Carlo particle transport, charge transport in the sensor as wellas analogue and digital response of the pixel read-out electronics. Thisthesis aims to develop such a system that has been developed withGeant4 and analytical semiconductor and electronics models. Further-more, it has been verified with data from measurements with severalMedipix and Timepix sensors as well as TCAD simulations.Results show that such a framework is feasible even for imagingsimulations. It shows great promise to be able to be extended withfuture pixel detector designs and semiconductor materials as well asneutron converters to aim for next generation imaging devices.

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Coco, Marco. „Monte Carlo study of charge and phonon transport in graphene“. Doctoral thesis, Università di Catania, 2017. http://hdl.handle.net/10761/3811.

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In this thesis, we investigate charge transport in graphene. Graphene is one of the most important new materials with a wide range of properties, rarely together in the same material, and it is the ideal candidate for future electronic devices. The dynamics of electrons in the conduction band is analyzed, by considering values of Fermi levels high enough to neglect the dynamics in the valence band. This is equivalent to a n-type doping for traditional semiconductors. Degeneracy effects are very important in graphene and then it becomes mandatory to consistently include the Pauli exclusion principle. We develop a new Direct Simulation Monte Carlo (DSMC) procedure to solve the Boltzmann transport equation, that properly takes into account the Pauli principle. For a cross-validation of the results, we also solve the Boltzmann equation in a deterministic way by using the Discontinuous Galerkin method. The agreement of the results is excellent. A comparison of the new DSMC results with those obtained by means of well established hydrodynamical models are presented as well, and again the agreement is very good. This new approach is applied to study the transport properties in suspended monolayer graphene and then in a layer of graphene on different substrates, obtaining the expected results as the degradation of mobilities. Regarding phonon transport, we investigate the thermal effects in a suspended monolayer graphene due to the charge flow under an applied electric field. A complete model is considered, with all the phonon branches, both in-plane and out of plane ones. Moreover, we describe the phonon populations without any approximation of the distribution with an equivalent Bose-Einstein one. The distribution is built by means of the intermediate results arising from the new DSMC, by counting the number of the emission and absorption processes due to the interaction between electrons and phonons. The phonon-phonon interaction is treated in a standard way with a BGK approximation. We are able to determine the increase of the temperature due to the charge flow and to predict its raise for any values of electric fields and Fermi energies. Moreover, it is shown that the inclusion of a complete phonon model leads to a lower heating effect with respect to other simplified models.

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Volpi, Riccardo. „Charge Transport Simulations for Organic Electronics : A Kinetic Monte Carlo Approach“. Licentiate thesis, Linköpings universitet, Teoretisk kemi, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-122991.

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In this thesis we focus on the modelling and simulation of organic electronic devices, investigating their structural and electronic properties. Organic devices have attracted great interest for their innovative properties, but their functioning still represent a theoretical and technological challenge. They are composed by one or more organic materials depending on the particular application. The morphology of organic devices in the single phase or at the interface is known to strongly determine mobility and efficiency of the devices. The structural disorder is studied through molecular dynamics (MD) simulations. Marcus formula is used to calculate the hopping rate of the charge carriers and the model developed is tested by simulations in a Kinetic Monte Carlo scheme. The dependence of the transfer integrals on the relative molecular orientation is achieved through a weighted Mulliken formula or through a dimer projection approach using the semi-empirical Hartree Fock method ZINDO. Electrostatic effects, have been included through atomic charges and atomic polarizabilities, calculated at the B3LYP level of theory. The inclusion of electrostatic effects has been shown (through simulations in 4PV and C60) to be crucial to obtain a good qualitative agreement with experiments, for both mobility field and temperature dependence in the single phase. In particular the external reorganization energy, calculated through the polarization of the environment, has been shown to have a great impact on the conduction, shifting the inverse Marcus region and helping CT state separation at the interface (between C60 and anthracene).

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Gonçalves, Thomas. „Contributions à la parallélisation de méthodes de type transport Monte-Carlo“. Thesis, Université Grenoble Alpes (ComUE), 2017. http://www.theses.fr/2017GREAM047/document.

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Les applications de transport de particules Monte-Carlo consistent à étudier le comportement de particules se déplaçant dans un domaine de simulation. La répartition des particules sur le domaine de simulation n'est pas uniforme et évolue dynamiquement au cours de la simulation. La parallélisation de ce type d'applications sur des architectures massivement parallèles amène à résoudre une problématique complexe de répartition de charges de calculs et de données sur un grand nombre de cœurs de calcul.Nous avons d'abord identifié les difficultés de parallélisation des applications de transport de particules Monte-Carlo à l'aide d'analyses théoriques et expérimentales des méthodes de parallélisation de référence. Une approche semi-dynamique reposant sur des techniques de partitionnement a ensuite été proposée. Enfin, nous avons défini une approche dynamique capable de redistribuer les charges de calcul et les données tout en maintenant un faible volume de communication. L'approche dynamique a obtenu des accélérations en extensibilité forte et une forte réduction de la consommation mémoire par rapport à une méthode de réplication de domaine parfaitement équilibrée
Monte Carlo particle transport applications consist in studying the behaviour of particles moving about a simulation domain. Particles distribution among simulation domains is not uniform and change dynamically during simulation. The parallelization of this kind of applications on massively parallel architectures leads to solve a complex issue of workloads and data balancing among numerous compute cores.We started by identifying parallelization pitfalls of Monte Carlo particle transport applications using theoretical and experimental analysis of reference parallelization methods. A semi-dynamic based on partitioning techniques has been proposed then. Finally, we defined a dynamic approach able to redistribute workloads and data keeping a low communication volume. The dynamic approach obtains speedups using strong scaling and a memory footprint reduction compared to the perfectly balanced domain replication method

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Hjelm, Mats. „Monte Carlo Simulations of Homogeneous and Inhomogeneous Transport in Silicon Carbide“. Doctoral thesis, KTH, Microelectronics and Information Technology, IMIT, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-3700.

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The importance of simulation is increasing in the researchon semiconductor devices and materials. Simulations are used toexplore the characteristics of novel devices as well asproperties of the semiconductor materials that are underinvestigation, i.e. generally materials where the knowledge isinsufficient. A wide range of simulation methods exists, andthe method used in each case is selected according to therequirements of the work performed. For simulations of newsemiconductor materials, extremely small devices, or deviceswhere non-equilibrium transport is important, the Monte Carlo(MC) method is advantageous, since it can directly exploit themodels of the important physical processes in the device.

One of the semiconductors that have attracted a lot ofattraction during the last decade is silicon carbide (SiC),which exists in a large number of polytypes, among which3C-SiC, 4H-SiC and 6H-SiC are most important. Although SiC hasbeen known for a very long time, it may be considered as a newmaterial due to the relatively small knowledge of the materialproperties. This dissertation is based on a number of MCstudies of both the intrinsic properties of different SiCpolytypes and the qualities of devices fabricated by thesepolytypes. In order to perform these studies a new full-bandensemble device MC simulator, the General Monte CarloSemiconductor (GEMS) simulator was developed. Algorithmsimplemented in the GEMS simulator, necessary when allmaterial-dependent data are numerical, and for the efficientsimulation of a large number of charge carriers in high-dopedareas, are also presented. In addition to the purely MC-relatedstudies, a comparison is made between the MC, drift-diffusion,and energy-balance methods for simulation of verticalMESFETs.

The bulk transport properties of electrons in 2H-, 3C-, 4H-and 6H-SiC are studied. For high electric fields the driftvelocity, and carrier mean energy are presented as functions ofthe field. For 4H-SiC impact-ionization coefficients,calculated with a detailed quantum-mechanical model ofband-to-band tunneling, are presented. Additionally, a study oflow-field mobility in 4H-SiC is presented, where the importanceof considering the neutral impurity scattering, also at roomtemperature, is pointed out.

The properties of 4H- and 6H-SiC when used in short-channelMOSFETs, assuming a high quality semiconductor-insulatorinterface, are investigated using a simple model for scatteringin the semiconductor-insulator interface. Furthermore, theeffect is studied on the low and high-field surface mobility,of the steps formed by the common off-axis-normal cutting ofthe 4H- and 6H-SiC crystals. In this study an extension of theprevious-mentioned simple model is used.

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Islam, Sharnali. „ATOMISTIC MODELING OF UNINTENTIONAL SINGLE CHARGE EFFECTS IN NANOSCALE FETS“. OpenSIUC, 2010. https://opensiuc.lib.siu.edu/theses/209.

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Numerical simulations have been performed to study the single-charge-induced ON current fluctuations (random telegraphic noise) in conventional (MOSFET) and non-conventional (silicon nanowire) nanoscale field-effect transistors. A semi-classical three-dimensional particle-based Monte Carlo device simulator (MCDS 3-D) has been integrated and used in this work. Quantum mechanical space-quantization effects have been accounted for via a parameter-free effective potential scheme that has been proved quite successful in describing charge set back from the interface and quantization of the energy (bandgap widening) within the channel region of the device. The effective potential is based on a perturbation theory around thermodynamic equilibrium and leads to a quantum field formalism in which the size of the electron depends upon its energy. To treat full Coulomb (electron-ion and electron-electron) interactions properly, the simulator implements two different real-space molecular dynamics (MD) schemes: the particle-particle-particle-mesh (P3M) method and the corrected Coulomb approach. For better accuracy, particularly in case of nanowire FETs, bandstructure parameters (bandgap, effective masses, and density of states) have been computed via a 20-band nearest-neighbor sp3d5s* tight-binding scheme. Also, since the presence of single impurities in the channel region represents a rare event in the carrier transport process, necessary event-biasing algorithms have been implemented in the simulator that, while enhancing the statistics, results in a faster convergence in the chan-nel current. The study confirms that, due to the presence of single channel charges, both the electrostatics (carrier density) and dynamics (mobility) are modified and, therefore, simultaneously play important roles in determining the magnitude of the current fluctuations. The relative impact (percentage change in the ON current) depends on an intricate interplay of device size, geometry, crystal direction, gate bias, temperature, and energetics and spatial location of the trap.

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Gali, Sai Manoj. „Modélisation des relations structure / propriétés de transport de charge dans les matériaux pour l'électronique organique“. Thesis, Bordeaux, 2017. http://www.theses.fr/2017BORD0693/document.

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Les avancées technologiques et l'intégration massive de dispositifs électroniques nanométriques dans les objets de notre vie quotidienne ont généré une explosion des coûts de R&D, de conception et de production, ainsi que des inquiétudes sociétales quant à l'impact environnemental des déchets électroniques. En raison de procédés de production moins coûteux et à faible impact environnemental, de leur souplesse d’utilisation et de la possibilité de moduler leurs propriétés à l’infini, les molécules et polymères organiques constituent une classe de matériaux prometteuse pour la mise au point de nouveaux dispositifs électroniques. L’électronique organique couvre ainsi un vaste domaine d’applications, parmi lesquelles se trouvent les diodes électroluminescentes, les transistors à effet de champ ou les cellules photovoltaïques. Bien que la plupart de ces dispositifs soient déjà commercialisés, les processus gouvernant leur efficacité à l’échelle atomique sont loin d’être entièrement compris et maîtrisés. C’est en particulier le cas des processus de transport de charge, qui interviennent dans tous ces dispositifs.L'objectif de cette thèse est d’apporter une compréhension fondamentale des processus de transport de charge dans les semiconducteurs organiques, à partir d'approches théoriques combinant dynamique moléculaire, calculs quantiques et simulations Monte Carlo. Ce travail est développé suivant trois axes principaux:(I) Etude des relations liant l'organisation structurale et les propriétés de transport de cristaux moléculaires, et du rôle des fluctuations énergétiques dans des matériaux polymères amorphes. Des simulations Monte Carlo Cinétique (KMC) couplés au formalisme de Marcus-Levich-Jortner pour le calcul des taux de transfert ont été effectués afin de déterminer les mobilités des électrons et des trous au sein de dix structures cristallines de dérivés phtalocyanines. Dans une deuxième étude, une approche similaire a été employée afin de décrire les propriétés de transport de charge au sein d'un copolymère amorphe de fluorène-triphénylamine, ainsi que l'impact des fluctuations énergétiques sur ces dernières. La méthodologie développée permet d'obtenir, pour un faible coût calculatoire, une estimation semi-quantitative des mobilités des porteurs de charge dans ce type de système.(II) Etude de l'impact de contraintes mécaniques sur les propriétés de transport de matériaux organiques cristallins. La réponse électronique et les propriétés de transport de matériaux organiques soumis à une contrainte mécanique ont été étudiés à l'aide de simulations de dynamique moléculaire et de calculs DFT. Le rubrène cristallin et ses polymorphes, ainsi que les dérivés du BTBT, ont été considérés pour cette étude, qui révèle un couplage électromécanique inhabituel entre les différents axes cristallographiques. Les résultats démontrent en particulier que l'anisotropie structurale des monocristaux organiques conduit à une anisotropie du couplage électromécanique.(III) Etude du rôle du polyélectrolyte dans la conductivité des complexes conducteurs. Le polystyrène substitué par du bis(sulfonyl)imide est utilisé comme un contre-ion et un dopant dans les complexes conducteurs PEDOT-polyélectrolytes. En complément des analyses expérimentales, des simulations de dynamique moléculaire couplées à des calculs DFT ont été effectuées dans ces systèmes afin d'analyser l'impact de la conformation et de l'état de protonation du polyélectrolyte sur la conductivité du complexe formé avec le PEDOT.Les études décrites ci-dessus, réalisées sur différents types de matériaux en couplant différents types d'approches théoriques, ont permis d'apporter une compréhension fondamentale des propriétés de transport dans les semiconducteurs organiques. Elles mettent en particulier en évidence l'impact de l'organisation structurale, des interactions intermoléculaires et de l'application de contraintes mécaniques sur la mobilité des porteurs de charges dans ces matériaux
With the advancement of technology, miniaturized electronic devices are progressively integrated into our everyday lives, generating concerns about cost, efficiency and environmental impact of electronic waste. Organic electronics offers a tangible solution paving the way for low-cost, flexible, transparent and environment friendly devices. However, improving the functionalities of organic (opto) electronic devices such as light emitting diodes and photovoltaics still poses technological challenges due to factors like low efficiencies, performance stability, flexibility etc. Although more and more organic materials are being developed to meet these challenges, one of the fundamental concerns still arises from the lack of established protocols that correlate the inherent properties of organic materials like the chemical structure, molecular conformation, supra-molecular arrangement to their resulting charge-transport characteristics.In this context, this thesis addresses the prediction of charge transport properties of organic semiconductors through theoretical and computational studies at the atomistic scale, developed along three main axes :(I) Structure-charge transport relationships of crystalline organic materials and the role of energetic fluctuations in amorphous polymeric organic semiconductors. Kinetic Monte-Carlo (KMC) studies employing the Marcus-Levich-Jortner rate formalism are performed on ten crystalline Group IV phthalocyanine derivatives and trends linking the crystalline arrangement to the anisotropic mobility of electrons and holes are obtained. Subsequently, KMC simulations based on the simpler Marcus formalism are performed on an amorphous semiconducting fluorene-triphenylamine (TFB) copolymer, to highlight the impact of energetic fluctuations on charge transport characteristics. A methodology is proposed to include these fluctuations towards providing a semi-quantitative estimate of charge-carrier mobilities at reduced computational cost.(II) Impact of a mechanical strain on the electronic and charge transport properties of crystalline organic materials. Crystalline rubrene and its polymorphs, as well as BTBT derivatives (well studied high mobility organic materials) are subjected to mechanical strain and their electronic response is analyzed. Employing tools like Molecular Dynamic (MD) simulations and plane wave DFT (PW-DFT) calculations, unusual electro-mechanical coupling between different crystallographic axes is demonstrated, highlighting the role of inherent anisotropy that is present in the organic single crystals which translates in an anisotropy of their electro-mechanical coupling.(III) Protonation-dependent conformation of polyelectrolyte and its role in governing the conductivity of polymeric conducting complexes. Polymeric bis(sulfonyl)imide substituted polystyrenes are currently employed as counter-ions and dopants for conducting poly(3,4-ethylenedioxythiophene) (PEDOT), resulting in PEDOT-polyelectrolyte conducting complexes. Employing MD simulations and DFT calculations, inherent characteristics of the polyelectrolyte like its acid-base behavior, protonation state and conformation, are analyzed in conjunction with available experimental data and the role of these characteristics in modulating the conductivity of resulting PEDOT-polyelectrolyte conducting complexes is highlighted.The above studies, performed on different organic electronic systems, emphasize the importance of inherent characteristics of organic materials in governing the charge transport behavior in these materials. By considering the inherent characteristics of organic electronic materials and systematically incorporating them into simulation models, accuracy of simulation predictions can be greatly improved, thereby serving not only as a tool to design new, stable and high performance organic materials but also for optimizing device performances

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Renoud, Raphaël. „Simulation par la méthode de Monte-Carlo de la charge d'un isolant soumis au bombardement d'un faisceau électronique focalisé“. Lyon 1, 1995. http://www.theses.fr/1995LYO10029.

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La caracterisation des materiaux isolants (par exemple par la methode du miroir) passe par une connaissance approfondie de la physique de la charge d'espace. La distribution des charges, la forme du potentiel et du champ electrostatique, ainsi que les rendements de l'emission secondaire, sont autant d'indicateurs essentiels pour apprecier la tenue dielectrique d'un materiau soumis a une contrainte (electrique, mecanique, thermique,). Dans ce cadre, nous simulons le bombardement d'un echantillon isolant par un faisceau electronique tel qu'on le realise dans un microscope electronique a balayage. En utilisant la methode de monte-carlo, il est alors possible de suivre les trajectoires electroniques dans l'echantillon. Dans la premiere partie de ce memoire, nous exposons les fondements theoriques necessaires a notre etude. Nous insistons notamment sur les proprietes des isolants (polarisation, champ electrique, piegeage) et sur la propagation des electrons a l'interieur de ces milieux (modele d'interaction electron-isolant). Nous abordons aussi l'etude du phenomene de l'emission electronique secondaire, dont le role est important pour confronter notre modele a l'experience. L'expose de la technique de simulation de monte-carlo fait l'objet de la seconde partie. Nous y indiquons notamment comment convertir les lois physiques en informations et modeles exploitables par un ordinateur. Nous detaillons en particulier le traitement du champ electrique. Dans la troisieme partie sont exposes les resultats obtenus. Nous calculons alors les taux d'emission secondaire, ce qui nous permet de valider notre modele. Nous pouvons ainsi calculer, a divers instants de la charge, la distribution des charges piegees, en fonction des caracteristiques du materiau, et nous en deduisons le champ et le potentiel en tout point de l'espace. Une etude du taux d'emission secondaire permet de deduire les caracteristiques de piegeage du materiau

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Kaiser, Waldemar [Verfasser], Alessio [Akademischer Betreuer] Gagliardi, Alessio [Gutachter] Gagliardi und David [Gutachter] Egger. „Kinetic Monte Carlo Study of Charge and Exciton Transport in Organic Solar Cells / Waldemar Kaiser ; Gutachter: Alessio Gagliardi, David Egger ; Betreuer: Alessio Gagliardi“. München : Universitätsbibliothek der TU München, 2021. http://d-nb.info/1237413273/34.

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Rocheman, Simon. „Validation expérimentale des outils de simulation des réactions nucléaires induites par les neutrons et les protons dans le silicium : irradiation d'une diode silicium et d'une caméra CCD“. Montpellier 2, 2008. http://www.theses.fr/2008MON20241.

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L'environnement spatial est un environnement radiatif principalement composé de protons. En plus de représenter un danger pour l'électronique, ces particules sont à l'origine de neutrons secondaires dans l'atmosphère. Lorsqu'elles traversent la matière, ces protons et ces neutrons peuvent provoquer des réactions nucléaires et ainsi créer des particules ionisantes. Par ce biais, les réactions nucléaires induites avec le silicium des composants électroniques peuvent provoquer des dysfonctionnements. Ces erreurs posent de réels problèmes dans les applications avioniques et spatiales. Des outils de simulation de réactions nucléaires ont été développés pour prévoir l'occurrence de ces erreurs. Des bases de données décrivant les réactions nucléaires neutron – silicium et proton – silicium entre 1 MeV et 200 MeV ont été générées à partir d'un code de calcul. L'objectif de ce travail de thèse est de valider ces bases de données. Dans un premier temps, des données expérimentales publiques de physique nucléaire nous ont permis de vérifier certains aspects des bases de données. Dans un second temps, nous avons irradié deux détecteurs à base de silicium (une diode et un capteur de caméra CCD) et confronté les simulations de ces expériences à l'aide des bases de données aux résultats expérimentaux
The spatial environment is a radiative environment mostly composed of protons. These particles are not only a danger for electronic component but they also leads to secondary neutrons in the atmosphere. When these protons and neutrons go through matter, they can induce nuclear reaction and then create ionizing particles. By this mean, nuclear reactions induced with silicon in electronic component can cause malfunctions. These mistakes are a real issue for applications in planes or space. Some nuclear reaction simulation tools have been developed to predict the error rate. For neutron - silicon and proton - silicon reactions between 1 and 200 MeV, databases have been generated by a nuclear physic code. The aim of this work of thesis is to validate the databases. In a first step, nuclear physic public experimental data have been used to verify some aspects of the databases. In addition, we irradiated two silicon based sensors (a diode and a CCD camera) and we confronted the simulation of these experiment using databases to experimental results

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Sridharan, Sriraaman. „Design and theoretical study of Wurtzite GaN HEMTs and APDs via electrothermal Monte Carlo simulation“. Diss., Georgia Institute of Technology, 2013. http://hdl.handle.net/1853/47526.

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A self-consistent, full-band, electrothermal ensemble Monte Carlo device simulation tool has been developed. It is used to study charge transport in bulk GaN, and to design, analyze, and improve the performance of AlGaN/GaN high electron mobility transistors (HEMTs) and avalanche photodiodes (APDs). Studies of electron transport in bulk GaN show that both peak electron velocity and saturated electron velocity are higher for transport in the basal plane than along the c-axis. Study of the transient electron velocity also shows a clear transit-time advantage for electron devices exploiting charge transport perpendicular to the c-axis. The Monte Carlo simulator also enables unique studies of transport under the influence of high free carrier densities but with low doping density, which is the mode of transport in AlGaN/GaN HEMTs. Studies of isothermal charge transport in AlGaN/GaN HEMTs operating at high gate bias show a drain current droop with increasing drain-source bias. The cause of the droop is investigated and a design utilizing source- or gate-connected field plate is demonstrated to eliminate the drain current droop. Electrothermal aspects of charge transport in AlGaN/GaN HEMTs are also investigated, and the influence of non-equilibrium acoustic and optical phonons is quantified. The calculated spatial distribution of non-equilibrium phonon population reveals a hot spot in the channel that is localized at low drain-source bias, but expands towards the drain at higher bias, significantly degrading channel mobility. Next, Geiger mode operation of wurtzite GaN-based homojunction APDs is investigated. The influences of dopant profile, active region thickness, and optical absorption profile on single photon detection efficiency (SPDE) are quantified. Simulations of linear mode gain as a function of multiplication region thickness and doping profile reveal that weakly n-type active regions may be exploited to achieve higher avalanche gain, without penalty to either applied bias or active region thickness. A separate absorption and multiplication APD (SAM-APD) utilizing a AlGaN/GaN heterojunction is also investigated. The presence of strong piezo-electric and spontaneous polarization charges at the heterojunction enables favorable electric field profile in the device to reduce dark current, improve excess noise factor, improve quantum efficiency, and improve breakdown probability. To maximize SPDE, a new device structure with a buried absorber is proposed and improved SPDE is demonstrated. Lastly, a new approach for the direct generation of self-sustaining millimeter-wave oscillations is proposed. In contrast to Gunn diodes, which exploit a bulk-like active region, periodic oscillation is achieved in the proposed structures through the creation, propagation and collection of traveling dipole domains supported by fixed polarization charge and the associated two-dimensional electron gas along the plane of a polar heterojunction. Numerical simulation of induced oscillations in a simple triode structure commonly used for AlGaN/GaN HEMTs reveals two distinct modes of self-sustaining millimeter-wave oscillation.

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Rossetto, Alan Carlos Junior. „Modeling and simulation of self-heating effects in p-type MOS transistors“. reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2018. http://hdl.handle.net/10183/186033.

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The complementary metal-oxide-semiconductor (CMOS) scaling process of the recent decades, coupled with new device structures and materials, has aggravated thermal problems and turned them into major reliability issues for deeply-scaled devices. As a consequence, the thermal transport dynamic and its impact on the device performance at submicron dimensions is established as a contemporary theme. In this context, a new selfconsistent electro-thermal particle-based device simulator for the study of self-heating effects in p-type metal-oxide-semiconductor field-effect transistors (MOSFETs) based in silicon is developed and presented. The electrical module of the tool utilizes the Ensemble Monte Carlo method to perform the charge transport, whereas the thermal module evaluates the non-isothermal temperature profiles by solving the phonon energy balance equations for both acoustic and optical phonon baths. These temperature profiles are fed back into the electrical module, which adjusts the carriers’ scattering rate accordingly, thus, properly accounting for the device current capability degradation. The developed tool proved to be suitable for sub-100 nm device simulations, and it was used to perform relevant case study simulations of 24-nm channel length bulk and fully-depleted siliconon- insulator (FD-SOI) MOSFETs. General device parameters extracted from the simulations are qualitatively in agreement with the expected behavior, as well as data from the literature, ensuring the proper operation of the tool. Electro-thermal simulations of bulk and FD-SOI devices provided both acoustic and optical phonon temperature profiles across the transistor structure, as well as the heat generation map and the device power dissipation. Some results were also extracted via Joule heating thermal model, and they are presented for comparison. The current degradation due to self-heating was found to be significant for FD-SOI devices, but very modest for bulk ones. At a fixed bias point of VD =VG = 1:5 V, for instance, bulk devices presented a current variation of as much as 0:75%, whereas for FD-SOI devices it reached up to 8:82% for Tgate = 400 K. Hot spot acoustic (lattice) and optical phonon temperatures were extracted as a function of the applied bias for both topologies. The lattice temperature rise, for instance, exceeded 10 K and 150 K over the heat sink temperature for bulk and FD-SOI transistors, respectively, observing the same bias point and gate temperature presented earlier. The particle-based nature of the tool is also suitable for the study of the impact of trap activity in MOSFETs and its interplay with self-heating effects. Simulations of charge traps were used to analyze the statistical distribution of the current deviations in 25-nm bulk MOSFETs due to traps. The simulations showed that these deviations are exponentially-distributed, as experimentally observed and reported in the literature. Electro-thermal simulations of charge traps in bulk and FD-SOI transistors revealed that the largest degradation on the device current occurs when the effects of self-heating and trap activity take place simultaneously. At lower biases, the impact of charge traps dominates the current degradation, whereas the self-heating component prevails for larger biases.

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Bokun, G. S., Ya G. Groda, R. N. Lasovsky und V. S. Vikhrenko. „Charge Distribution Around Nanoscale Nonhomogeneities in Solid State Ionics“. Thesis, Sumy State University, 2015. http://essuir.sumdu.edu.ua/handle/123456789/42717.

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The system of Nernst-Planck-Poisson equations is modified by including the gradient terms in the chemical potential expression. The gradient terms are important in the regions of significant inhomogeneities, e. g. near the interface boundaries. These modified equations are used for investigating the particle density distribution in the vicinity of interphase boundary of a solid electrolyte. The differential equation of the fourth order for the problem of contact between two solid phases is formulated. Its analytic solution which describes non monotonic distribution of charge in both phases is obtained. It is shown that the gradient component added in the transport equations makes a decisive contribution in the double layer region. The approach is further expanded to the system composed of bulk phases and the intergrain layer between them. The particle density distributions at different conditions are investigated. The quasy-one dimensional lattice model of the fuel cell is considered in the frame of kinetic Monte Carlo simulation. It is shown that the electrostatic interaction between ions makes a significant contribution to the activation energy of migration of the particles. On the other hand, the fluctuations of the energy barriers slightly increase the particle migration activation energy. It is found that at blocked electrodes in the near electrode regions electrical double layers are formed. The thickness of the electrical double layer is around few lattice constants.

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Nathan, Roger P. „Numerical modelling of environmental dose rate and its application to trapped-charge dating“. Thesis, University of Oxford, 2010. http://ora.ox.ac.uk/objects/uuid:3da656e8-5514-4fed-85d1-8664e5dc1932.

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Accurate estimation of environmental dose rate is essential for high-resolution trapped-charge dating. Beta and gamma emissions from simulated sediments containing radioactive uranium, thorium and potassium are modelled in contexts that are spatially heterogeneous. Dose rate was modelled using Monte Carlo radiation transport codes MCNP and PENELOPE. A number of key issues that affect dose rate evaluation are examined and updated corrections are calculated. Granular structures used for geometrical input into the models were simulated using randomly packed ellipsoids. The pair correlation function and chord length distributions were derived. The effects of water content on dose rate were modelled and compared with cavity theory. Apart from activity dilution, the variation of grain size or water content was shown to be significant for gamma radiations due to the transition from charged particle equilibrium. The standard correction for beta dose rate due to grain size was found to be satisfactory although sensitivity to grain shape and material should be taken into account. Dose rate modeling was applied to three dating studies of early human fossils: Skhul V, Israel skull; Hofmeyr, South Africa skull and the Forbes’ Quarry, Gibraltar skull. The spatial modelling was implemented using computerised tomographic (CT) images and dose rate found to be modified significantly by the presence of the skull in the sediment. Time evolution of the dose rate was examined for the latter two skulls and dates of 36±3ka (Hofmeyr) and 55-95ka (Forbes’ Quarry) were calculated.

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Couderc, Elsa. „Transport de charge dans des matériaux hybrides composés de polymères π-conjugués et de nanocristaux de semi-conducteurs“. Phd thesis, Université de Grenoble, 2012. http://tel.archives-ouvertes.fr/tel-00690554.

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Cette thèse a pour but d'étudier le transport de charges photogénérées dans des matériaux hybrides composés de polymères π-conjugués et de nanocristaux de semi-conducteurs, conçus pour des applications en opto-électronique. La synthèse chimique permet d'obtenir des nanocristaux de CdSe à l'échelle du gramme ayant une faible polydispersité et des formes contrôlées (sphériques, branchées). Les ligands de surface des nanocristaux de CdSe sont échangés par de petites molécules (pyridine, éthanedithiol, phénylènediamine, butylamine, benzènedithiol) afin d'augmenter leur conductivité. L'échange de ligands modifie les niveaux énergétiques des nanocristaux, comme le montrent des études optiques et électrochimiques. Le poly(3-hexylthiophène) déposé sous forme de couches minces présente différents degrés de couplage intermoléculaire et de désordre énergétique selon la méthode de dépôt et le solvant utilisé. Dans les films hybrides, des mesures de diffraction de rayons X en incidence rasante montrent que la structuration cristalline de la matrice organique est modifiée par la présence des nanocristaux. Les mesures de Temps-de-Vol dans les couches hybrides montrent que les mobilités des trous et des électrons varient avec le contenu en nanocristaux, ainsi qu'avec leur forme et leurs ligands. De faibles fractions de nanocristaux provoquent une amélioration de la mobilité des trous, tandis que de plus grandes fractions la détériorent. Les mobilités électroniques sont soumises à une fraction-seuil, assimilable à un seuil de percolation. La fraction optimale de nanocristaux, du point de vue des mobilités des trous et des électrons, est de 36% en volume pour les nanocristaux sphériques avec les ligands de synthèse. Enfin, les simulations Monte-Carlo des courants transitoires photogénérés, dans un échantillon de poly(3-hexylthiophène) et dans un hybride, montrent d'une part que la distribution énergétique du poly(3-hexylthiophène) domine l'allure des courants simulés et d'autre part que les nanocristaux peuvent être assimilés à des sites difficilement accessibles du réseau cubique.

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Roblot, Geoffroy. „Méthodologie de pré-dimensionnement de la puissance électrique des générateurs d’un réseau embarqué à partir d’analyses statistiques des consommateurs“. Nantes, 2012. http://archive.bu.univ-nantes.fr/pollux/show.action?id=99c54204-3d26-4d39-8e81-ed269a50fe28.

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L’enjeu du dimensionnement des sources d’un réseau électrique est commun à tous les réseaux, mais devient encore plus important dans le cas des réseaux embarqués où des ajouts ultérieurs ne sont pas envisageables et où le volume et la masse sont essentiels. Suite à des campagnes de mesures sur plusieurs avions, il semble que le bilan électrique théorique surestime la puissance demandée durant les vols. Si cette constatation est rassurante, elle s’avère problématique dans le contexte des avions plus électriques où des puissances supérieures sont envisagées. En adoptant une approche probabiliste des flux de puissance, le travail présenté a pour but d’évaluer plus précisément les puissances demandées au générateur. Nous nous appuyons dans un premier temps sur des modèles probabilistes décrivant la puissance absorbée par chacune des charges du réseau. Associés à un algorithme de Monte Carlo, cette méthode permet d’estimer la puissance consommée par le réseau et ainsi dimensionner ses sources. Dans un second temps, nous développons un modèle probabiliste et dynamique prenant en compte les durées de ces puissances. Ce modèle, couplé aux informations relatives aux surcharges acceptables par les générateurs, permet de choisir la puissance nominale de ces derniers à une valeur inférieure à la puissance maximale demandée, tout en assurant que les surcharges sont admissibles théoriquement par les générateurs. Appliquée aux A380 mesurés, cette démarche montre des gains potentiels significatifs. Les scénarios de fonctionnement fournis pourraient utilement être employés dans des simulations thermiques pour vérifier les échauffements susceptibles d’apparaître sur les générateurs
For every electrical network, sizing electrical sources is a critical challenge. This is even more important when the electrical network is an on-board one where it has to be self-sufficient, with very high constraints on volume and mass. Following several measurement campaigns on aircrafts, it has been shown that the electrical load analysis is over estimating the power needed during flights. Beyond the reassuring aspect, this observation can show some other problems while thinking about more electrical aircrafts where higher power are planned. With statistical approach of power flows, the present work targets to evaluate with more accuracy the electrical power needed to supply the network. First of all, study will focus on probabilistic load models to describe electrical power for each load on the network. Associated with a Monte Carlo algorithm, this method give results on the electrical power needed by the electrical network, allowing us to perform a sizing of the sources. Then, a dynamic probabilistic load model is developed to take into account duration of electrical powers. With this new model and the information of electrical overload capability of generators, it is possible to size their rate power under the maximum consumed electrical power still ensuring that overloads are, theoretically, acceptable. Applied on the A380, this approach shows potential savings that are not to neglect. Scenarios stemming from these new models could be used to perform thermal simulation on the electrical generators to check the potential overheating

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Xu, Cheng. „A Segmented Silicon Strip Detector for Photon-Counting Spectral Computed Tomography“. Doctoral thesis, KTH, Medicinsk avbildning, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-105614.

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Spectral computed tomography with energy-resolving detectors has a potential to improve the detectability of images and correspondingly reduce the radiation dose to patients by extracting and properly using the energy information in the broad x-ray spectrum. A silicon photon-counting detector has been developed for spectral CT and it has successfully solved the problem of high photon flux in clinical CT applications by adopting the segmented detector structure and operating the detector in edge-on geometry. The detector was evaluated by both the simulation and measurements. The effects of energy loss and charge sharing on the energy response of this segmented silicon strip detector with different pixel sizes were investigated by Monte Carlo simulation and a comparison to pixelated CdTe detectors is presented. The validity of spherical approximations of initial charge cloud shape in silicon detectors was evaluated and a more accurate statistical model has been proposed. A photon-counting energy-resolving application specific integrated circuit (ASIC) developed for spectral CT was characterized extensively by electrical pulses, pulsed laser and real x-ray photons from both the synchrotron and an x-ray tube. It has been demonstrated that the ASIC performs as designed. A noise level of 1.09 keV RMS has been measured and a threshold dispersion of 0.89 keV RMS has been determined. The count rate performance of the ASIC in terms of count loss and energy resolution was evaluated by real x-rays and promising results have been obtained. The segmented silicon strip detector was evaluated using synchrotron radiation. An energy resolution of 16.1% has been determined with 22 keV photons in the lowest flux limit, which deteriorates to 21.5% at an input count rate of 100 Mcps mm−2. The fraction of charge shared events has been estimated and found to be 11.1% for 22 keV and 15.3% for 30 keV. A lower fraction of charge shared events and an improved energy resolution can be expected by applying a higher bias voltage to the detector.

QC 20121123

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Couderc, Elsa. „Transport de charges dans des couches minces hybrides à base de polymère conjugué et de nanocristaux de semi-conducteurs“. Thesis, Grenoble, 2011. http://www.theses.fr/2011GRENY068/document.

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Cette thèse a pour but d'étudier le transport de charges pho- togénérées dans des matériaux hybrides composés de polymères π-conjugués et de nanocristaux de semi- conducteurs, conçus pour des applications en opto-électronique. La synthèse chimique permet d'obtenir des nanocristaux de CdSe à l'échelle du gramme ayant une faible polydispersité et des formes contrôlées (sphériques, branchées). Les ligands de surface des nanocristaux de CdSe sont échangés par de petites molécules (pyridine, éthanedithiol, phénylènediamine, butylamine, benzènedithiol) afin d'augmenter leur conductivité. L'échange de ligands modifie les niveaux énergétiques des nanocristaux, comme le montrent des études optiques et électrochimiques. Le poly(3-hexylthiophène) déposé sous forme de couches minces présente différents degrés de couplage intermoléculaire et de désordre énergétique selon la méthode de dépôt et le solvant utilisé. Dans les films hybrides, des mesures de diffraction de rayons X en incidence rasante montrent que la structuration cristalline de la matrice organique est modifiée par la présence des nanocristaux. Les mesures de Temps-de-Vol dans les couches hybrides montrent que les mobilités des trous et des électrons varient avec le contenu en nanocristaux, ainsi qu'avec leur forme et leurs ligands. De faibles fractions de nanocristaux provoquent une amélioration de la mobilité des trous, tandis que de plus grandes fractions la détériorent. Les mobilités électroniques sont soumises à une fraction-seuil, as- similable à un seuil de percolation. La fraction optimale de nanocristaux, du point de vue des mobilités des trous et des électrons, est de 36% en volume pour les nanocristaux sphériques avec les ligands de synthèse. Enfin, les simulations Monte-Carlo des courants transitoires photo-générés, dans un échantillon de poly(3-hexylthiophène) et dans un hybride, montrent d'une part que la distribution énergétique du poly(3-hexylthiophène) domine l'allure des courants simulés et d'autre part que les nanocristaux peuvent être assimilés à des sites difficilement accessibles du réseau cubique
The aim of this work is the study of photogenerated charge transport in hybrid films composed of π-conjugated polymers and of semiconductor nanocrystals, designed for applications in optoelectronics. Chemical synthesis provides gram-scale samples of CdSe nanocrystals, of low polydispersity and con- trolled shapes (spherical, branched). In order to enhance their conductivity, the surface ligands of CdSe nanocrystals (stearic acid, oleylamine) are exchanged by smaller molecules, namely pyridine, ethanedithiol, phenylenediamine, butylamine and benzenedithiol. Optical and electrochemical studies show that the lig- and exchange modifies the nanocrystals' energy levels. Poly(3-hexylthiophene) thin films exhibit varying degrees of energetical disorder and of intermolecular coupling, depending on the processing method and on the solvent used. In hybrid films, the crystallinity of P3HT, probed by grazing incidence X-ray diffraction, is modified by the presence of nanocrystals. Time-of-Flight measurements of hybrid films show that elec- tron and hole mobilities vary with the content of nanocrystals, with their shape, and with their ligands. Small volume fractions of nanocrystals enhance the hole mobility, and large fractions degrade it. Electron mobilities are percolation-limited: they reach a stable value for a threshold fraction of nanocrystals. The optimal fraction of nanocrystals for electron and hole mobilities is 36 vol% in hybrids made of spherical nanocrystals with their synthesis synthesis ligands. Finally, Monte Carlo simulations of photogenerated current transients in pristine poly(3-hexylthiophene) and in a hybrid sample show on one hand that the energy distribution of poly(3-hexylthiophene) rules the shape of the simulated transients, and on the other hand that nanocrystals can be described as little accessible sites of the hopping lattice

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Diop, Khadim. „Estimation de la fiabilité d'un palier fluide“. Thesis, Angers, 2015. http://www.theses.fr/2015ANGE0029/document.

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Les travaux de recherche constituent une contribution au développement de la théorie de la fiabilité en mécanique des fluides. Pour la conception de machines et de systèmes mécatroniques complexes, de nombreux composants fluides, difficiles à dimensionner, sont utilisés. Ces derniers ont des caractéristiques intrinsèques statiques et dynamiques sensibles et ont donc une grande importance sur la fiabilité et la durée de vie de la plupart des machines et des systèmes.Le développement effectué se concentre spécialement sur l'évaluation de la fiabilité d’un palier fluide grâce à un couplage « mécanique des fluides - fiabilité ». Ce couplage exige une définition propre de la fonction d’état limite permettant d’estimer la probabilité de défaillance d’un palier fluide. La modélisation par l'équation de Reynolds modifiée permet de déterminer la capacité de charge d’un palier fluide en fonction des conditions de fonctionnement. Plusieurs formes simples de paliers fluides ont été modélisées analytiquement et leurs probabilités de défaillance ont été estimées grâce à des méthodes d'approximation FORM/SORM (First Order Reliability, Second Order Reliability) et de simulation Monte Carlo
These research is a contribution to the development of reliability theory in fluid mechanics. For the machines design and complex mechatronic systems, many fluid components are used. These components have static and dynamic sensitive characteristics and thus have a great significance on the reliabilityand lifetime of the machines and systems. Development performed focuses specifically on the reliability evaluation of a fluid bearing using a"fluid mechanics - reliability" interaction approach. This coupling requires a specific definition of the limit state function for estimating the failure probability of a fluid bearing. The Reynolds equation permits to determine the fluid bearing load capacity according to the operating conditions. Several simple geometries of fluid bearings were modeled analytically and their failure probabilities were estimated using the approximation methods FORM / SORM (First Order Reliability Method,Second Order Reliability Method) and Monte Carlo simulation

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Rodrigues, Matheus Pimentel. „The effect of default risk on trading book capital requirements for public equities: an irc application for the Brazilian market“. reponame:Repositório Institucional do FGV, 2015. http://hdl.handle.net/10438/14015.

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This is one of the first works to address the issue of evaluating the effect of default for capital allocation in the trading book, in the case of public equities. And more specifically, in the Brazilian Market. This problem emerged because of recent crisis, which increased the need for regulators to impose more allocation in banking operations. For this reason, the BIS committee, recently introduce a new measure of risk, the Incremental Risk Charge. This measure of risk, is basically a one year value-at-risk, with a 99.9% confidence level. The IRC intends to measure the effects of credit rating migrations and default, which may occur with instruments in the trading book. In this dissertation, the IRC was adapted for the equities case, by not considering the effect of credit rating migrations. For that reason, the more adequate choice of model to evaluate credit risk was the Moody’s KMV, which is based in the Merton model. This model was used to calculate the PD for the issuers used as case tests. After, calculating the issuer’s PD, I simulated the returns with a Monte Carlo after using a PCA. This approach permitted to obtain the correlated returns for simulating the portfolio loss. In our case, since we are dealing with stocks, the LGD was held constant and its value based in the BIS documentation. The obtained results for the adapted IRC were compared with a 252-day VaR, with a 99% confidence level. This permitted to conclude the relevance of the IRC measure, which was in the same scale of a 252-day VaR. Additionally, the adapted IRC was capable to anticipate default events. All result were based in portfolios composed by Ibovespa index stocks.
Esse é um dos primeiros trabalhos a endereçar o problema de avaliar o efeito do default para fins de alocação de capital no trading book em ações listadas. E, mais especificamente, para o mercado brasileiro. Esse problema surgiu em crises mais recentes e que acabaram fazendo com que os reguladores impusessem uma alocação de capital adicional para essas operações. Por essa razão o comitê de Basiléia introduziu uma nova métrica de risco, conhecida como Incremental Risk Charge. Essa medida de risco é basicamente um VaR de um ano com um intervalo de confiança de 99.9%. O IRC visa medir o efeito do default e das migrações de rating, para instrumentos do trading book. Nessa dissertação, o IRC está focado em ações e como consequência, não leva em consideração o efeito da mudança de rating. Além disso, o modelo utilizado para avaliar o risco de crédito para os emissores de ação foi o Moody’s KMV, que é baseado no modelo de Merton. O modelo foi utilizado para calcular a PD dos casos usados como exemplo nessa dissertação. Após calcular a PD, simulei os retornos por Monte Carlo após utilizar um PCA. Essa abordagem permitiu obter os retornos correlacionados para fazer a simulação de perdas do portfolio. Nesse caso, como estamos lidando com ações, o LGD foi mantido constante e o valor utilizado foi baseado nas especificações de basiléia. Os resultados obtidos para o IRC adaptado foram comparados com um VaR de 252 dias e com um intervalo de confiança de 99.9%. Isso permitiu concluir que o IRC é uma métrica de risco relevante e da mesma escala de uma VaR de 252 dias. Adicionalmente, o IRC adaptado foi capaz de antecipar os eventos de default. Todos os resultados foram baseados em portfolios compostos por ações do índice Bovespa.

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Shi, Ming. „Simulation monte carlo de MOSFET à base de materiaux III-V pour une électronique haute fréquence ultra basse consommation“. Phd thesis, Université Paris Sud - Paris XI, 2012. http://tel.archives-ouvertes.fr/tel-00666876.

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Le rendement consommation/fréquence des futures générations de circuits intégrés sur silicium n'est pas satisfaisant à cause de la faible mobilité électronique de ce semi-conducteur et des relativement grandes tensions d'alimentation VDD requises. Ce travail se propose d'explorer numériquement les potentialités des transistors à effet de champ (FET) à base de matériaux III-V à faible bande interdite et à haute mobilité pour un fonctionnement en haute fréquence et une ultra basse consommation. Tout d'abord, l'étude consiste à analyser théoriquement le fonctionnement d'une capacité MOS III-V en résolvant de façon auto-cohérente les équations de Poisson et Schrödinger (PS). On peut ainsi comprendre comment et pourquoi les effets extrinsèques comme les états de pièges à l'interface high-k/III-V dégradent les caractéristiques intrinsèques. Pour une géométrie 2D, les performances des dispositifs sont estimées pour des applications logiques et analogiques à l'aide d'un modèle de transport quasi-balistique.Nous avons ensuite étudié plus en détails les performances des MOSFET III-V en régimes statiques et dynamiques sous faible VDD, à l'aide du simulateur particulaire MONACO de type Monte Carlo. Les caractéristiques de quatre topologies de MOSFET ont été quantitativement étudiées, en termes de transport quasi-balistique, de courants statiques aux états passants et bloqués, de rendement fréquence/consommation et de bruit. Nous en tirons des conclusions sur l'optimisation de ces dispositifs. Enfin, l'étude comparative avec un FET à base de Si démontre clairement le potentiel des MOSFET III-V pour les applications à haute fréquence, à faible puissance de consommation et à faible bruit.

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Delboni, Lariani Aparecida. „Estudo por simulação computacional em larga escala da complexação de proteínas do leite“. Universidade de São Paulo, 2017. http://www.teses.usp.br/teses/disponiveis/95/95131/tde-24022017-230810/.

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A estrutura e o comportamento de proteínas são de grande interesse a uma infinidade de áreas de conhecimento, com especial destaque para alimentação e saúde. As proteínas compõem uma fundamental classe de moléculas biológicas, com capacidade para interagir com diversas outras estruturas e formar complexos. Dois tópicos principais são abordados neste trabalho: (a) avaliação da formação de complexos entre três proteínas do soro do leite (-lactoalbumina, -lactoglobulina e lactoferrina) em diferentes condições experimentais de força iônica e pH da solução através de derivadas da energia livre e (b) avaliação de aspectos relacionados com a fundamentação teórica dos modelos moleculares com granularidade grossa e uso do dielétrico contínuo empregados para estudo do fenômeno da complexação molecular, através da análise, em larga escala, da correlação de cargas em proteínas disponíveis no banco de dados de proteínas. Os estudos teóricos de complexação foram realizados através do emprego de simulações Monte Carlo Metropolis, com o modelo do solvente contínuo, constante dielétrica homogênea e sal implicitamente descrito. Os estudos de complexação permitem compreender os mecanismos moleculares envolvidos, elucidando, inclusive, controvérsias experimentais e oferecendo orientação para aplicações. Já os resultados do estudo de correlação de cargas em estruturas experimentais de proteínas permitem justificar as aproximações do modelo.
The structure and behavior of proteins are of great interest for a number of science fields, with special emphasis to food industry and health. Proteins comprise a fundamental group of biological molecules, with the capacity of interacting with several other structures and creating complexes. Two major topics are covered in this study: (a) evaluation of complex formation among three whey proteins (-lactalbumin, -lactoglobulin and lactoferrin) under different experimental conditions of ionic strength and pH of solution through free energy derivatives and (b) evaluation of features related to the theoretical basis of the coarse-grained molecular models and the use of continuous dielectric which are employed to investigate the molecular complexation phenomenon, through analysis, on a large scale, of charge correlation in proteins available in the protein data bank. The theoretical studies of complexation were performed through the use of Monte Carlo Metropolis simulations, with continuous solvent model, homogeneous dielectric constant and salt implicitly described. The complexation studies allow to understand the molecular mechanisms involved, also elucidating experimental controversies and offering orientation to applications; whereas the results of the charge correlation study in experimental structure of proteins allow justify the approximations of the model.

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Edel, Sandrine. „Modélisation du transport des photons et des électrons dans l'ADN plasmide“. Toulouse 3, 2006. http://www.theses.fr/2006TOU30085.

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Nous présentons ici les derniers développements du code CPA100 qui permet de simuler par Monte Carlo toute la cascade d'évènements intervenant dans la modélisation du transport des photons (et électrons) dans le milieu cellulaire. Par rapport aux précédents travaux, la cible est nouvelle : il s'agit d'ADN plasmide. Notre première problématique concerne l'optimisation de toute l'étape physique de l'interaction primaire des particules avec le plasmide, dont le nombre d'atomes se compte par milliers. Nous présentons donc dans ce travail de nouvelles méthodes de calculs, notamment pour l'échantillonnage du parcours des particules dans des milieux non homogènes. La question de l'optimisation algorithmique revient d'ailleurs comme un leitmotiv dans toutes les étapes de la simulation, jusqu'à la phase chimique. Parallèlement à cette problématique technique, nous avons cherché à introduire de nouvelles sections efficaces, moléculaires, pour les électrons. Toutes les interactions des électrons sont gérées d'un point de vue moléculaire, et non plus atomique. Pour le calcul des sections efficaces d'ionisation par impact électronique, le modèle Binary - Encounter-Bethe de Kim et Rudd est utilisé. Nous présentons aussi de nouvelles sections efficaces élastiques et d'excitation pour les molécules de l'ADN. Enfin, pour valider un code de calculs, il est important de pouvoir comparer les résultats de simulations à ceux obtenus expérimentalement. Deux expériences majeures ont été modélisées. La première s'intéresse à l'influence de l'énergie des photons sur les rendements de cassures. La seconde concerne les rendements de cassures consécutifs à l'introduction d'iode 125
We present here the last developments of the CPA100 code. The code is aimed at simulating by Monte Carlo the cascade of events intervening in the modeling of photons and electrons transport in cellular medium. Compared to the preceding works, the target is new: it acts of plasmid DNA. Our first problem relates to the optimization of all the physical stage of the primary interaction of particles with the plasmid, which number of atoms amounts per thousands. We thus present in this work new calculation methods, in particular for particles path sampling in nonhomogeneous mediums. The question of algorithmic optimization returns besides like a leitmotiv in all the stages of simulation, until the chemical phase. Parallel to this technical problem, we sought to introduce new molecular cross sections for the electrons. All electrons interactions are managed from a molecular point of view. For ionization cross sections by electron impact, the Binary–Encounter–Bethe model of Kim and Rudd is used. We also present new elastic and excitation cross sections for DNA molecules. To validate a computer code, it is important to compare simulations results with experimental ones. Two major experiments have been modelled. The first relies on the influence of photons energy on DNA damages. The second relates to DNA breakage following iodine 125 decay

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Norlin, Börje. „Photon Counting X-ray Detector Systems“. Licentiate thesis, Mid Sweden University, Department of Information Technology and Media, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:miun:diva-41.

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This licentiate thesis concerns the development and characterisation of X-ray imaging detector systems. “Colour” X-ray imaging opens up new perspectives within the fields of medical X-ray diagnosis and also in industrial X-ray quality control. The difference in absorption for different “colours” can be used to discern materials in the object. For instance, this information might be used to identify diseases such as brittle-bone disease. The “colour” of the X-rays can be identified if the detector system can process each X-ray photon individually. Such a detector system is called a “single photon processing” system or, less precise, a “photon counting system”.

With modern technology it is possible to construct photon counting detector systems that can resolve details to a level of approximately 50 µm. However with such small pixels a problem will occur. In a semiconductor detector each absorbed X-ray photon creates a cloud of charge which contributes to the picture achieved. For high photon energies the size of the charge cloud is comparable to 50 µm and might be distributed between several pixels in the picture. Charge sharing is a key problem since, not only is the resolution degenerated, but it also destroys the “colour” information in the picture.

The problem involving charge sharing which limits “colour” X-ray imaging is discussed in this thesis. Image quality, detector effectiveness and “colour correctness” are studied on pixellated detectors from the MEDIPIX collaboration. Characterisation measurements and simulations are compared to be able to understand the physical processes that take place in the detector. Simulations can show pointers for the future development of photon counting X-ray systems. Charge sharing can be suppressed by introducing 3D-detector structures or by developing readout systems which can correct the crosstalk between pixels.

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Mathieson, Keith. „Modelling semiconductor pixel detectors“. Thesis, University of Glasgow, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.368733.

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Magnoux, David. „Etude expérimentale de manganites en couche mince et simulation de modèle de kondo ferromagnétique étendu“. Toulouse 3, 2003. http://www.theses.fr/2003TOU30112.

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Salez, Thomas. „Effets thermoélectriques dans des liquides complexes : liquides ioniques et ferrofluides“. Thesis, Paris Sciences et Lettres (ComUE), 2017. http://www.theses.fr/2017PSLEE040/document.

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Les liquides complexes sont des matériaux très prometteurs pour réaliser la conversion bon marché et à grande échelle d’énergie thermique en énergie électrique, dans un contexte de réchauffement climatique et de maîtrise de la consommation d’énergie. Nous montrons qu’en présence d’un couple redox, les cellules thermogalvaniques à base de liquides ioniques (NEA et EMIMTFSI) présentent des propriétés remarquables tels des coefficients Seebeck de plus de 5 mV/K (Eu³⁺/Eu²⁺ dans l’EMIMTFSI). De même, ces travaux présentent l’utilisation de ferrofluides, solutions colloïdales (aqueuses ou à base de solvants organiques) de nanoparticules magnétiques (maghémite), pour accroître le coefficient Seebeck et le courant extractible de générateurs thermoélectriques liquides. Les phénomènes réversibles d’adsorption des nanoparticules sur la surface des électrodes jouent également un rôle important sur les propriétés thermoélectriques de ces solutions, et sont modifiés par l’application de champs magnétiques homogènes parallèles ou perpendiculaires au gradient de température.En l’absence d’un couple redox, les liquides ioniques peuvent être utilisés pour fabriquer des supercondensateurs à charge thermique. Ces derniers exploitent les modifications avec la température des double couches électriques aux interfaces liquide/électrode. Nous avons étudié ici ces modifications de double couches dans l’EMIMBF4 par simulations numériques de Monte-Carlo. Les résultats démontrent un accroissement conséquent des propriétés thermoélectriques lors de la dilution du liquide ionique dans un solvant organique, l’acétonitrile, en accord qualitatif avec les résultats expérimentaux
Complex liquids are promising material for low cost and wide scale conversion of thermal energy to electric energy, within a context of global warming and control of the energy consumption.In this work we showed that with a redox couple, ionic liquid (EAN and EMIMTFSI) based thermogalvanic cells present remarkable thermoelectric properties such as the Seebeck coefficient over 5 mV/K (Eu³⁺/Eu²⁺ in EMIMTFSI). Moreover, we demonstrated for the first time that ferrofluids, colloidal solutions (aqueous or organic solvent based) of magnetic nanoparticles (maghemite), can be used to increase both the Seebeck coefficient and the electric current in liquid thermoelectric generators through unknown physical processes. The importance of reversible adsorption phenomena of the nanoparticles on the electrodes’ surface for the thermoelectric properties of these solutions was revealed. That can be further modified by a homogeneous magnetic field applied perpendicular or parallel to the temperature gradient. Without a redox couple, ionic liquids can be used to build thermally chargeable supercapacitors. They take advantage of temperature dependent electrical double-layer formation at liquid/electrode interfaces. Here, we studied these double-layer modifications in EMIMBF4/platinum through Monte-Carlo simulations. The results show substantial modifications in the thermoelectric properties when the ionic liquid is diluted in an organic solvent, acetonitrile. These results are qualitatively consistent with experimental measurements

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Putze, Antje. „Phénoménologie et détection du rayonnement cosmique nucléaire“. Phd thesis, Université Joseph Fourier (Grenoble), 2009. http://tel.archives-ouvertes.fr/tel-00433301.

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Un siècle après la découverte du rayonnement cosmique – un flux de particules énergétiques chargées qui bombarde les couches supérieures de l'atmosphère terrestre –, beaucoup de questions restent encore ouvertes sur son origine, sa nature et son transport. La mesure précise du flux des ions du rayonnement cosmique a pour objectif d'étudier les processus d'accélération et de propagation. En particulier la mesure des rapports secondaire sur primaire permet de contraindre très efficacement les modèles de propagation car elle est directement liée au grammage vu par les particules durant leur transport. La connaissance et la caractérisation des processus liés à la propagation permet de reconstruire le spectre source du rayonnement cosmique et donc de contraindre les processus d'accélération, mais aussi de tester l'existence dans le rayonnement cosmique de contributions exotiques comme l'annihilation de particules de matière noire. Cette thèse traite deux aspects de la physique du rayonnement cosmique: la phénoménologie et la détection. Concernant l'aspect phénoménologique, le travail présenté consiste à évaluer et à étudier les contraintes que les mesures actuelles permettent d'apporter sur les modèles de propagation du rayonnement dans la Galaxie à l'aide d'un Monte Carlo par chaînes de Markov. L'aspect expérimental de ce travail porte sur la participation à la construction, la validation et l'analyse des données du sous-détecteur CherCam – un imageur Cherenkov mesurant la charge des ions du rayonnement cosmique pour l'expérience CREAM –, dont les résultats préliminaires sont présentés.

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Putze, Antje. „Phénoménologie et détection du rayonnement cosmique nucléaire“. Phd thesis, Grenoble 1, 2009. http://www.theses.fr/2009GRE10144.

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Un siècle après la découverte du rayonnement cosmique – un flux de particules énergétiques chargées qui bombarde les couches supérieures de l'atmosphère terrestre –, beaucoup de questions restent encore ouvertes sur son origine, sa nature et son transport. La mesure précise du flux des ions du rayonnement cosmique a pour objectif d'étudier les processus d'accélération et de propagation. En particulier la mesure des rapports secondaire sur primaire permet de contraindre très efficacement les modèles de propagation car elle est directement liée au grammage vu par les particules durant leur transport. La connaissance et la caractérisation des processus liés à la propagation permet de reconstruire le spectre source du rayonnement cosmique et donc de contraindre les processus d'accélération, mais aussi de tester l'existence dans le rayonnement cosmique de contributions exotiques comme l'annihilation de particules de matière noire. Cette thèse traite deux aspects de la physique du rayonnement cosmique: la phénoménologie et la détection. Concernant l'aspect phénoménologique, le travail présenté consiste à évaluer et à étudier les contraintes que les mesures actuelles permettent d'apporter sur les modèles de propagation du rayonnement dans la Galaxie à l'aide d'un Monte Carlo par chaînes de Markov. L'aspect expérimental de ce travail porte sur la participation à la construction, la validation et l'analyse des données du sous-détecteur CherCam – un imageur Cherenkov mesurant la charge des ions du rayonnement cosmique pour l'expérience CREAM –, dont les résultats préliminaires sont présentés
One century after the discovery of cosmic rays – a flux of energetic charged particles which bombards the upper layers of Earth's atmosphere –, many questions remain still open on its origin, nature and transport. The precise measurement of the cosmic-ray ion flux aims to study the acceleration and propagation processes. In particular, the measurement of secondary-to-primary ratios allows to constrain propagation models very effectively due to its direct dependency to the grammage seen by the particles during their transport. The knowledge and the characterisation of the processes related to the propagation make it possible to reconstruct the cosmic-ray source spectrum and thus to constrain the acceleration processes, but also to test the existence of exotic contributions such as the annihilation of dark-matter particles. This thesis treats two aspects of cosmic-ray physics: the phenomenology and the detection. Concerning the phenomenological aspect, the work presented here consists in evaluating and studying the constraints on galactic cosmic-ray propagation models provided by current measurements using a Markov Chain Monte Carlo. The experimental aspect of this work concerns the participation in the construction, the validation and the data analysis of the CherCam subdetector – a Cherenkov imager measuring the charge of cosmic-ray ions for the CREAM experiment – whose preliminary results are presented

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Michaud, Yonnel. „Etude phénoménologique de la réaction d'échange de charge (pi)-p -> (pi)[n à haute énergie]“. Université Joseph Fourier (Grenoble), 1995. http://www.theses.fr/1995GRE10097.

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La presente these est consacree a l'etude de la reaction d'echange de charge pion negatif proton donne pion nul neutron. Cette reaction fait partie des processus quasi-elastiques, caracterises par de petits moments transferes, et donc non interpretables par la chromodynamique quantique. Le modele de glauber, utilise avec succes dans le cadre de la diffusion elastique, est exploite ici pour l'etude de la reaction d'echange de charge. Une interaction effective entre quarks, incluant un terme central et un terme spinorbite, est employee afin de rendre compte de l'echange du meson rho. Les resultats obtenus permettent de conclure a la nature diffractive de la reaction etudiee, mais ne permettent pas de determiner avec precision les rayons moyens des densites de quarks interagissants

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Norlin, Börje. „Characterisation and application of photon counting X-ray detector systems“. Doctoral thesis, Mittuniversitetet, Institutionen för informationsteknologi och medier, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:miun:diva-38.

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This thesis concerns the development and characterisation of X-ray imaging systems based on single photon processing. “Colour” X-ray imaging opens up new perspectives within the fields of medical X-ray diagnosis and also in industrial X-ray quality control. The difference in absorption for different “colours” can be used to discern materials in the object. For instance, this information might be used to identify diseases such as brittle-bone disease. The “colour” of the X-rays can be identified if the detector system can process each X-ray photon individually. Such a detector system is called a “single photon processing” system or, less precise, a “photon counting system”. With modern technology it is possible to construct photon counting detector systems that can resolve details to a level of approximately 50 µm. However with such small pixels a problem will occur. In a semiconductor detector each absorbed X-ray photon creates a cloud of charge which contributes to the image. For high photon energies the size of the charge cloud is comparable to 50 µm and might be distributed between several pixels in the image. Charge sharing is a key problem since, not only is the resolution degenerated, but it also destroys the “colour” information in the image. This thesis presents characterisation and simulations to provide a detailed understanding of the physical processes concerning charge sharing in detectors from the MEDIPIX collaboration. Charge summing schemes utilising pixel to pixel communications are proposed. Charge sharing can also be suppressed by introducing 3D-detector structures. In the next generation of the MEDIPIX system, Medipix3, charge summing will be implemented. This system, equipped with a 3D-silicon detector, or a thin planar high-Z detector of good quality, has the potential to become a commercial product for medical imaging. This would be beneficial to the public health within the entire European Union.
Denna avhandling berör utveckling och karaktärisering av fotonräknande röntgensystem. ”Färgröntgen” öppnar nya perspektiv för medicinsk röntgendiagnostik och även för materialröntgen inom industrin. Skillnaden i absorption av olika ”färger” kan användas för att särskilja olika material i ett objekt. Färginformationen kan till exempel användas i sjukvården för att identifiera benskörhet. Färgen på röntgenfotonen kan identifieras om detektorsystemet kan detektera varje foton individuellt. Sådana detektorsystem kallas ”fotonräknande” system. Med modern teknik är det möjligt att konstruera fotonräknande detektorsystem som kan urskilja detaljer ner till en upplösning på circa 50 µm. Med så små pixlar kommer ett problem att uppstå. I en halvledardetektor ger varje absorberad foton upphov till ett laddningsmoln som bidrar till den erhållna bilden. För höga fotonenergier är storleken på laddningsmolnet jämförbar med 50 µm och molnet kan därför fördelas över flera pixlar i bilden. Laddningsdelning är ett centralt problem delvis på grund av att bildens upplösning försämras, men framför allt för att färginformationen i bilden förstörs. Denna avhandling presenterar karaktärisering och simulering för att ge en mer detaljerad förståelse för fysikaliska processer som bidrar till laddningsdelning i detektorer från MEDIPIX-projekter. Designstrategier för summering av laddning genom kommunikation från pixel till pixel föreslås. Laddningsdelning kan också begränsas genom att introducera detektorkonstruktioner i 3D-struktur. I nästa generation av MEDIPIX-systemet, Medipix3, kommer summering av laddning att vara implementerat. Detta system, utrustat med en 3D-detektor i kisel, eller en tunn plan detektor av högabsorberande material med god kvalitet, har potentialen att kunna kommersialiseras för medicinska röntgensystem. Detta skulle bidra till bättre folkhälsa inom hela Europeiska Unionen.

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Weydert, Carole. „Recherche d'un boson de Higgs chargé avec le détecteur ATLAS : de la théorie à l'expérience“. Phd thesis, Université de Grenoble, 2011. http://tel.archives-ouvertes.fr/tel-00629349.

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Cette thèse se situe à mi-chemin entre la phénoménologie et la physique de particules expérimentale. Dans la première partie, nous décrivons un calcul de section efficace à order supérieur en développement perturbatif, ainsi que son implementation dans un générateur d'événements Monte Carlo. Nous présentons les corrections au premier order en chromodynamique quantique pour la production de boson de Higgs chargé en association avec un quark top au LHC, en utilisant le formalisme de soustraction de Catani et Seymour. Notre code indépendant nous a permis de valider les résultats donnés par MC@NLO, et nous avons réalisé des études concernant diverses contributions aux erreurs systématiques dues à la simulation d'événements. L'implémention du processus a été réalisée pour le générateur POWHEG. En raison de la quantité de données insuffisante disponible fin 2010 (le détecteur ATLAS a accumulé 35 pb-1 de données de collisions proton-proton), le processus de production de Higgs chargé n'a pas pu être étudié et nous nous sommes tournés vers la caractérisation de bruits de fonds. Dans ce contexte, il s'avère que la production de boson W en association avec un quark top est importante à connaître. Dans la seconde partie de cette thèse, nous mettons en place une analyse spécifique au canal Wt semileptonique, en incluant les effets statistiques et systématiques, pour lesquels nous nous concentrons plus particulièrement sur l'effet dû aux différentes paramétrisations du contenu des protons. Le processus Wt étant inobservable au Tévatron, nous pouvons pour la première fois donner une limite à la setion efficace de production.

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Chesneau, Héléna. „Estimation personnalisée de la dose délivrée au patient par l’imagerie embarquée kV-CBCT et réflexions autour de la prise en charge clinique“. Thesis, Université Paris-Saclay (ComUE), 2017. http://www.theses.fr/2017SACLS059.

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Les protocoles de traitement du cancer par Radiothérapie Conformationnelle par Modulation d'Intensité (RCMI) ciblent avec une précision de plus en plus grande la tumeur. Pour cela, ils nécessitent des informations anatomiques précises du patient juste avant le traitement, qui peuvent d'être obtenues à l'aide de systèmes d'imagerie embarqués sur l'accélérateur linéaire médical délivrant le faisceau de traitement. Ces systèmes, composés d'un tube à rayons X et d'un détecteur 2D planaire, sont appelés kV-Cone Beam CT (kV-CBCT). Aujourd'hui, leur usage est très fortement répandu dans le cadre des traitements par RCMI. Cependant, ces examens kV-CBCT sont responsables d'une dose de rayonnements ionisants additionnelle qui est loin d'être négligeable et pouvant d'être à l'origine de l'apparition d'effets secondaires, tels que des cancers radio-induits chez les patients traités. Au cours de cette thèse, un simulateur basé sur la méthode de Monte-Carlo a été développé permettant ainsi d'estimer avec précision les doses délivrées aux organes lors des examens d'imagerie kV-CBCT. Cet outil a ensuite été utilisé afin d'étudier différentes stratégies de prise en compte clinique de ces doses additionnelles. L'étude présentée dans ce manuscrit propose notamment une méthode rapide d'estimation des niveaux de doses délivrés aux organes prenant en compte la morphologie de chaque patient. Cette stratégie a été développée à partir d'une cohorte de 50 patients incluant 40 enfants et 10 adultes. Ces travaux ont été réalisés en collaboration avec l'unité de physique médicale du Centre Eugène Marquis à Rennes qui a fourni les données cliniques nécessaires à l'étude
Protocols for cancer treatment using intensity-modulated radiation therapy (IMRT) allow to target the tumor with an increased precision. They require accurate anatomical information of the patient just before the treatment, which can be obtained using on-board imaging systems mounted on the medical linear accelerator delivering the treatment beam. These systems, composed of an X-ray tube and a 2D planar detector, are called kV-Cone Beam CT (kV-CBCT). Nowadays, they are widely used in the context of IMRT treatments. However, these kV-CBCT examinations are also responsible for an additional dose of ionizing radiations which is far to be negligible and could be the cause for secondary effects, such as radiation-induced second cancers for treated patients. During this PhD work, a simulator based on the Monte Carlo method was developed in order to calculate accurately the doses delivered to organs during kV-CBCT examinations. Then, this tool was used to study several strategies to take in account for the imaging additional doses in clinical environment. The study reported here includes, in particular, a fast and personalized method to estimate the doses delivered to organs. This strategy was developed using a cohort of 50 patients including 40 children and 10 adults. This work has been done in collaboration with the medical physics unit of the Eugène Marquis medical center in Rennes, which has collected the clinical data used for this study

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Camargo, Vinícius Valduga de Almeida. „Evaluating the impact of charge traps on MOSFETs and ciruits“. reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2016. http://hdl.handle.net/10183/150857.

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Nesta tese são apresentados estudos do impacto de armadilhas no desempenho elétrico de MOSFETs em nível de circuito e um simulador Ensamble Monte Carlo (EMC) é apresentado visando a análise do impacto de armadilhas em nível de dispositivo. O impacto de eventos de captura e emissão de portadores por armadilhas na performance e confiabilidade de circuitos é estudada. Para tanto, um simulador baseado em SPICE que leva em consideração a atividade de armadilhas em simulações transientes foi desenvolvido e é apresentado seguido de estudos de caso em células SRAM, circuitos combinacionais, ferramentas de SSTA e em osciladores em anel. Foi também desenvolvida uma ferramenta de simulação de dispositivo (TCAD) atomística baseada no método EMC para MOSFETs do tipo p. Este simulador é apresentado em detalhes e seu funcionamento é testado conceitualmente e através de comparações com ferramentas comerciais similares.
This thesis presents studies on the impact of charge traps in MOSFETs at the circuit level, and a Ensemble Monte Carlo (EMC) simulation tool is developed to perform analysis on trap impact on PMOSFETs. The impact of charge trapping on the performance and reliability of circuits is studied. A SPICE based simulator, which takes into account the trap activity in transient simulations, was developed and used on case studies of SRAM, combinational circuits, SSTA tools and ring oscillators. An atomistic device simulator (TCAD) for modeling of p-type MOSFETs based on the EMC simulation method was also developed. The simulator is explained in details and its well function is tested.

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Roy, Shubhabrata. „A Complete Framework for Modelling Workload Volatility of VoD System - a Perspective to Probabilistic Management“. Phd thesis, Ecole normale supérieure de lyon - ENS LYON, 2014. http://tel.archives-ouvertes.fr/tel-01061418.

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There are some new challenges in system administration and design to optimize the resource management for a cloud based application. Some applications demand stringent performance requirements (e.g. delay and jitter bounds), while some applications exhibit bursty (volatile) workloads. This thesis proposes an epidemic model inspired (and continuous time Markov Chain based) framework, which can reproduce workload volatility namely the "buzz effects" (when there is a sudden increase of a content popularity) of a Video on Demand (VoD) system. Two estimation procedures (heuristic and a Markov Chain Monte Carlo (MCMC) based approach) have also been proposed in this work to calibrate the model against workload traces. Obtained model parameters from the calibration procedures reveal some interesting property of the model. Based on numerical simulations, precisions of both procedures have been analyzed, which show that both of them perform reasonably. However, the MCMC procedure outperforms the heuristic approach. This thesis also compares the proposed model with other existing models examining the goodness-of-fit of some statistical properties of real workload traces. Finally this work suggests a probabilistic resource provisioning approach based on a Large Deviation Principle (LDP). LDP statistically characterizes the buzz effects that causeextreme workload volatility. This analysis exploits the information obtained using the LDP of the VoD system for defining resource management policies. These policies may be of some interest to all stakeholders in the emerging context of cloud networking.

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Feix, Felix. „Recombination dynamics in (In,Ga)N/GaN heterostructures: Influence of localization and crystal polarity“. Doctoral thesis, Humboldt-Universität zu Berlin, 2018. http://dx.doi.org/10.18452/19134.

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(In,Ga)N/GaN-Leuchtdioden wurden vor mehr als 10 Jahren kommerzialisiert, dennoch ist das Verständnis über den Einfluss von Lokalisierung auf die Rekombinationsdynamik in den (In,Ga)N/GaN Quantengräben (QG) unvollständig. In dieser Arbeit nutzen wir die temperaturabhängige stationäre und zeitaufgelöste Spektroskopie der Photolumineszenz (PL), um diesen Einfluss in einer typischen Ga-polaren, planaren (In,Ga)N/GaN-QG-Struktur zu untersuchen. Zusätzlich dehnen wir unsere Studie auf N-polare, axiale (In,Ga)N/GaN Quantumscheiben, nichtpolare Kern/Mantel GaN/(In,Ga)N µ-Drähte und Ga-polare, submonolage InN/GaN Übergitter aus. Während wir einen einfach exponentiellen Abfall der PL-Intensität in den nichtpolaren QG beobachten (Hinweise auf die Rekombination von Exzitonen), folgen die PL-Transienten in polaren QG asymptotisch einem Potenzgesetz. Dieses Potenzgesetz weist auf eine Rekombination zwischen individuell lokalisierten, räumlich getrennten Elektronen und Löchern hin. Für einen solchen Zerfall kann keine eindeutige PL-Lebensdauer definiert werden, was die Schätzung der internen Quanteneffizienz und die Bestimmung einer Diffusionslänge erschwert. Um nützliche Rekombinationsparameter und Diffusivitäten für die polaren QG zu extrahieren, analysieren wir die PL-Transienten mit positionsabhängigen Diffusionsreaktionsgleichungen, die durch einen Monte-Carlo-Algorithmus effizient gelöst werden. Aus diesen Simulationen ergibt sich, dass das asymptotische Potenzgesetz auch bei effizienter nichtstrahlender Rekombination (z. B. in den Nanodrähten) erhalten bleibt. Zudem stellen wir fest, dass sich die InN/GaN Übergitter elektronisch wie konventionelle (In,Ga)N/GaN QG verhalten, aber mit starkem, thermisch aktiviertem nichtstrahlenden Kanal. Des Weiteren zeigen wir, dass das Verhältnis von Lokalisierungs- und Exzitonenbindungsenergie bestimmt, dass die Rekombination entweder durch das Tunneln von Elektronen und Löchern oder durch den Zerfall von Exzitonen dominiert wird.
(In,Ga)N/GaN light-emitting diodes have been commercialized more than one decade ago. However, the knowledge about the influence of the localization on the recombination dynamics and on the diffusivity in the (In,Ga)N/GaN quantum wells (QWs) is still incomplete. In this thesis, we employ temperature-dependent steady-state and time-resolved photoluminescence (PL) spectroscopy to investigate the impact of localization on the recombination dynamics of a typical Ga-polar, planar (In,Ga)N/GaN QW structure. In addition, we extend our study to N-polar, axial (In,Ga)N/GaN quantum disks, nonpolar core/shell GaN/(In,Ga)N µ-rods, and Ga-polar, sub-monolayer InN/GaN superlattices. While we observe a single exponential decay of the PL intensity in the nonpolar QWs, indicating the recombination of excitons, the decay of the PL intensity in polar QWs asymptotically obeys a power law. This power law reveals that recombination occurs between individually localized, spatially separated electrons and holes. No unique PL lifetime can be defined for such a decay, which impedes the estimation of the internal quantum efficiency and the determination of a diffusion length. In order to extract useful recombination parameters and diffusivities for the polar QWs, we analyze the PL transients with position-dependent diffusion-reaction equations, efficiently solved by a Monte Carlo algorithm. From these simulations, we conclude that the power law asymptote is preserved despite efficient nonradiative recombination in the nanowires. Moreover, we find that the InN/GaN superlattices behave electronically as conventional (In,Ga)N/GaN QWs, but with a strong, thermally-activated nonradiative channel. Furthermore, we demonstrate that the ratio of localization and exciton binding energy, both of which are influenced by the magnitude of the internal electric fields in the QWs, determines the recombination mechanism to be either dominated by tunneling of electrons and holes or by the decay of excitons.

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Labit-Tlili, Hélène. „Les venationes et le sous-sol des amphithéâtres en Afrique romaine. Étude fonctionnelle et restitution des aménagements liés aux spectacles (Ier siècle av. J-C.-IVe siècle)“. Electronic Thesis or Diss., Sorbonne université, 2023. https://accesdistant.sorbonne-universite.fr/login?url=https://theses-intra.sorbonne-universite.fr/2023SORUL145.pdf.

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Cette étude porte sur les structures souterraines des amphithéâtres dans les provinces de l’Afrique du Nord sur une période allant du Ier siècle av. J.-C au IVe siècle. Les recherches se sont tout d’abord concentrées sur les sources littéraires et iconographiques qui rapportent des moments du spectacle, puis sur la constitution d’un corpus architectural exhaustif centré sur l’Afrique. Le sujet de notre recherche repose toutefois sur une réalité décrite qui ne trouve pas forcément de témoignages matériels sur le terrain. Il concerne, en outre, l’aménagement des sous-sols dans les amphithéâtres et l’ensemble des techniques et des processus qui permettaient de ménager des effets de surprise sur le spectateur. Nous revenons dans un premier temps sur la contextualisation du sujet, l’historiographie de la recherche et proposons une synthèse chronologique sur l’évolution des spectacles et des sous-sols. Nous avons ensuite constitué un corpus des amphithéâtres d’Afrique du Nord dotés d’un sous-sol. Il relève, en outre, de l’analyse architecturale de neuf amphithéâtres africains, dont les observations ont servi de fondement à une réflexion sur la conception et l’organisation des différentes composantes du sous-sol sur le plan technique, à une étude des éléments périssables et à la proposition d’une typologie adaptée des modes d’organisation. L’analyse se clôt par trois synthèses qui visent à répondre à des questionnements d’ordre architectural, spatial et social, parmi lesquels la nécessité du sous-sol au fonctionnement du spectacle, la multifonctionnalité des espaces, le déplacement des cages et des équipes, et la préparation des spectacles et les effets sur la foule
This study focuses on the underground of amphitheaters in the Roman North Africa provinces from the 1st century BCE to the 4th century CE. The research initially concentrated on literary and iconographic sources that describe moments of spectacle, and then on the compilation of a comprehensive architectural corpus centered on Africa. However, the subject of our research is based on a described reality that may not necessarily have tangible evidence in the field. It pertains to the arrangement of underground spaces in amphitheaters and the various techniques and processes employed to create surprise effects for the spectators. Firstly, we revisit the contextualization of the subject the historiography of the research and provide a chronological synthesis of the evolution of spectacles and underground spaces. Subsequently, we assembled a corpus of North African amphitheaters equipped with underground facilities. Furthermore, we conducted an architectural analysis of nine African amphitheaters, with the observations forming the basis for a reflection on the technical design and organization of different underground components, an examination of perishable elements, and the proposal of a suitable typology for organizational modes. The analysis concludes with three syntheses aimed at addressing architectural, spatial, and social questions, including the necessity of underground spaces for the functioning of the spectacle, the multifunctionality of spaces, the movement of cages and teams, and the preparation of performances and their effects on the audience

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Cao, Weimin. „Theoretical and experimental studies of surface and interfacial phenomena involving steel surfaces“. Doctoral thesis, KTH, Materialens processvetenskap, 2010. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-26194.

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The present work was initiated to investigate the surface- and interfacial phenomena for iron and slag/iron systems. The aim was to understand the mechanism of the effect of surface active elements on surface and interfacial properties. In the present work, the adsorption of oxygen and sulfur on iron surface as well as adatom surface movements were studied based on the ab initio method. BCC iron melting phenomena and sulfur diffusion in molten iron were investigated by Monte Carlo simulations. The impact of oxygen potential on interfacial mass transfer was carried out by X-ray sessile drop method. Firstly, the structural, electronic and magnetic properties as well as thermodynamic stability were studied by Density functional theory (DFT). The hollow site was found to be the most stable adsorption site both for oxygen and sulfur adsorbed on iron (100) surface, which is in agreement with the experiment. The relaxation geometries and difference charge density of the different adsorption systems were calculated to analyze the interaction and bonding properties between Fe and O/S. It can be found that the charge redistribution was related to the geometry relaxation. In addition, the sulfur coverage is considered from a quarter of one monolayer (1ML) to a full monolayer. It was found that the work function and its change Δφ increased with S coverage, in very good agreement with experiment. Due to a recent discussion regarding the influence of charge transfer on Δφ, it is shown in the present work that the increase in Δφ can be explained by the increasing surface dipole moment as a function of S coverage. S strongly interacts with the surface Fe layer and decreases the surface magnetic moment as the S coverage increases. Secondly, a two dimensional (2D) gas model based on density functional calculations combined with thermodynamics and statistical physics, was proposed to simulate the movement of the surface active elements, viz. oxygen and sulfur atoms on the Fe(100) surface. The average velocity of oxygen and sulfur atoms was found to be related to the vibration frequencies and energy barrier in the final expression developed. The calculated results were based on the density function and thermodynamics & statistical physics theories. In addition, this 2D gas model can be used to simulate and give an atomic view of the complex interfacial phenomena in the steelmaking refining process. A distance dependent atomistic Monte Carlo model was developed for studying the iron melting phenomenon as well as effect of sulfur on molten iron surface. The effect of boundary conditions on the melting process of an ensemble of bcc iron atoms has been investigated using a Lennard-Jones distance dependent pair potential. The stability of melting process was energetically and spatially analyzed under fixed wall and free surface conditions and the effects of short and long-range interactions were discussed. The role of boundary conditions was significantly reduced when long-range interactions were used in the simulation. This model was further developed for investigating the effect of sulfur on molten iron surface. A combination of fixed wall and free surface boundary condition was found to well-represent the molten bath configuration while considering the second nearest neighbor interactions. Calculations concerning the diffusion of sulfur on molten surface were carried out as a function of temperature and sulfur concentration. Our results show that sulfur atoms tended to diffuse away from the surface into the liquid bulk and the diffusion rate increased by increasing temperature. Finally, impact of oxygen potential on sulfur mass transfer at slag/metal interface, was carried out by X-ray sessile drop method. The movement of sulfur at the slag/metal interface was monitored in dynamic mode at temperature 1873 K under non-equilibrium conditions. The experiments were carried out with pure iron and CaO-SiO2-Al2O3-FeO slag (alumina saturated at the experimental temperature) contained in alumina crucibles with well-controlled partial pressures of oxygen and sulfur. As the partial pressure of oxygen increased, it was found that interfacial velocity as well as the oscillation amplitude increased. The thermo-physical and thermo-chemical properties of slag were also found to influence interfacial velocity.
QC 20101123

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Waidacher, Christoph. „Charge properties of cuprates: ground state and excitations“. Doctoral thesis, Saechsische Landesbibliothek- Staats- und Universitaetsbibliothek Dresden, 2000. http://nbn-resolving.de/urn:nbn:de:swb:14-998985918593-73513.

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This thesis analyzes charge properties of (undoped) cuprate compounds from a theoretical point of view. The central question considered here is: How does the dimensionality of the CU-O sub-structure influence its charge degrees of freedom? The model used to describe the Cu-O sub-structure is the three- (or multi-) band Hubbard model. Analytical approaches are employed (ground-state formalism for strongly correlated systems, Mori-Zwanzig projection technique) as well as numerical simulations (Projector Quantum Monte Carlo, exact diagonalization). Several results are compared to experimental data. The following materials have been chosen as candidates to represent different Cu-O sub-structures: Bi2CuO4 (isolated CuO4 plaquettes), Li2CuO2 (chains of edge-sharing plaquettes), Sr2CuO3 (chains of corner-sharing plaquettes), and Sr2CuO2Cl2 (planes of plaquettes). Several results presented in this thesis are valid for other cuprates as well. Two different aspects of charge properties are analyzed: 1) Charge properties of the ground state 2) Charge excitations. (gekürzte Fassung)

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Waidacher, Christoph. „Charge properties of cuprates: ground state and excitations“. Doctoral thesis, Technische Universität Dresden, 1999. https://tud.qucosa.de/id/qucosa%3A24786.

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This thesis analyzes charge properties of (undoped) cuprate compounds from a theoretical point of view. The central question considered here is: How does the dimensionality of the CU-O sub-structure influence its charge degrees of freedom? The model used to describe the Cu-O sub-structure is the three- (or multi-) band Hubbard model. Analytical approaches are employed (ground-state formalism for strongly correlated systems, Mori-Zwanzig projection technique) as well as numerical simulations (Projector Quantum Monte Carlo, exact diagonalization). Several results are compared to experimental data. The following materials have been chosen as candidates to represent different Cu-O sub-structures: Bi2CuO4 (isolated CuO4 plaquettes), Li2CuO2 (chains of edge-sharing plaquettes), Sr2CuO3 (chains of corner-sharing plaquettes), and Sr2CuO2Cl2 (planes of plaquettes). Several results presented in this thesis are valid for other cuprates as well. Two different aspects of charge properties are analyzed: 1) Charge properties of the ground state 2) Charge excitations. (gekürzte Fassung)

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Couderc, Elsa. „Transport de charge dans des matériaux hybrides composés de polymères π -conjugués et de nanocristaux de semi-conducteurs“. Phd thesis, Université de Grenoble, 2011. http://tel.archives-ouvertes.fr/tel-00716390.

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Cette thèse a pour but d'étudier le transport de charges pho- togénérées dans des matériaux hybrides composés de polymères π-conjugués et de nanocristaux de semi- conducteurs, conçus pour des applications en opto-électronique. La synthèse chimique permet d'obtenir des nanocristaux de CdSe à l'échelle du gramme ayant une faible polydispersité et des formes contrôlées (sphériques, branchées). Les ligands de surface des nanocristaux de CdSe sont échangés par de petites molécules (pyridine, éthanedithiol, phénylènediamine, butylamine, benzènedithiol) afin d'augmenter leur conductivité. L'échange de ligands modifie les niveaux énergétiques des nanocristaux, comme le montrent des études optiques et électrochimiques. Le poly(3-hexylthiophène) déposé sous forme de couches minces présente différents degrés de couplage intermoléculaire et de désordre énergétique selon la méthode de dépôt et le solvant utilisé. Dans les films hybrides, des mesures de diffraction de rayons X en incidence rasante montrent que la structuration cristalline de la matrice organique est modifiée par la présence des nanocristaux. Les mesures de Temps-de-Vol dans les couches hybrides montrent que les mobilités des trous et des électrons varient avec le contenu en nanocristaux, ainsi qu'avec leur forme et leurs ligands. De faibles fractions de nanocristaux provoquent une amélioration de la mobilité des trous, tandis que de plus grandes fractions la détériorent. Les mobilités électroniques sont soumises à une fraction-seuil, as- similable à un seuil de percolation. La fraction optimale de nanocristaux, du point de vue des mobilités des trous et des électrons, est de 36% en volume pour les nanocristaux sphériques avec les ligands de synthèse. Enfin, les simulations Monte-Carlo des courants transitoires photo-générés, dans un échantillon de poly(3-hexylthiophène) et dans un hybride, montrent d'une part que la distribution énergétique du poly(3-hexylthiophène) domine l'allure des courants simulés et d'autre part que les nanocristaux peuvent être assimilés à des sites difficilement accessibles du réseau cubique.

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Zhou, Xiao Yi. „Statistical analysis of traffic loads and their effects on bridges“. Phd thesis, Université Paris-Est, 2013. http://tel.archives-ouvertes.fr/tel-00862408.

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Traffic load model in standard or specification for bridge design should guarantee all newly designed bridges to have sufficient security margin for future traffic. Many different methods have been used to model extreme traffic load effects on bridges for predicting characteristic value for short or long return period. In order to provide some guidance on selecting parameter estimation when applying POT to bridge traffic loading, we focus on the effect that method used to estimate the parameters of the GPD has on the accuracy of the estimated characteristic values. Through this qualitative discussion on the methods, several available methods for traffic loading are selected. Numerical simulation data, Monte Carlo simulation traffic load effects and in-field traffic load effect measurements are analyzed and presented. Literature points out that the traffic load effect is induced by loading event that involves different number of vehicles, and the distribution of the load effects from different loading events are not identically distributed, which violates the assumption of classic extreme value theory that the underlying distribution should be identically independent distributed. Methods using mixture distribution (exponential or generalized extreme value) has been proposed in the literature to model the extreme traffic load effect by loading event. However, the traffic loading may be also importance if the bridge encounter traffic induced fatigue problem, components like orthotropic steel deck is governed by traffic induced fatigue load effects. We intend to explore the influence of traffic load on the fatigue behaviour of orthotropic steel deck, especially the influence of the loading position in terms of transverse location of vehicle. Measurements of transverse location of vehicle collected from by weigh-in-motion (WIM) systems in 2010 and 2011 four French highways showed a completely different distribution model of transverse location of vehicle to that recommended in EC1. Stress spectrum analysis and fatigue damage calculation was performed on the stresses induced traffic on orthotropic steel deck of Millau cable-stayed bridge. By comparing the stresses and damages induced by different traffic patterns (through distributions of transverse location of vehicle), it was found that the histogram of stress spectrum and cumulative fatigue damage were significantly affected by the distribution of transverse location of vehicle. Therefore, numerical analysis that integrates finite element modelling and traffic data with distributions of transverse location of vehicles can help to make an accurate predetermination of which welded connections should be sampled to represent the health of the deck

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Blanco, Pablo Miguel. „Coupling of binding and conformational equilibria in weak polyelectrolytes. Dynamics and charge regulation of biopolymers in crowded media“. Doctoral thesis, Universitat de Barcelona, 2020. http://hdl.handle.net/10803/670053.

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I have carried out this thesis in the Biophysical Chemistry of Macromolecules and Colloids research group of the University of Barcelona. In the recent years, the research group have made significant contributions to the study of the conformational, binding, diffusion and reactivity properties of weak polyelectrolytes and biopolymers. On the one hand, the group has contributed to the design and development of the Site Binding Rotational Isomeric State (SBRIS) model for weak polyelectrolytes. They have also successfully used the SBRIS model to reproduce the complex experimental titration curves of polyethylenimine. On the other hand, the research group has done significant contributions in the study of biopolymer diffusion and reactivity in crowded media. They tracked the diffusion of α-chymiotrypsin in solutions crowded by different- sized dextran macromolecules. They rationalized the experimental results comparing them with on-lattice Monte Carlo (MC) simulations, observing a qualitative agreement between both sets of data. The present thesis follows the efforts of the research group in the development of theoretical and computational models for weak polyelectrolytes and biopolymers. I investigate different theoretical aspects of the conformational, ionization, elastic and diffusive properties of weak polyelectrolytes and biopolymers using theoretical and computational simulation techniques. The thesis includes six original peer-reviewed publications, which are distributed in six different chapters. Moreover, a complete description of the fundamental concepts and methodologies relevant for the thesis is also given. On the one hand, I focus in the complex interplay of the ionization and conformational degrees of freedom of weak polyelectrolytes using the recently developed Site Binding Rotational Isomeric State (SBRIS) model. A new analytical technique, the Local Effective Interaction Parameters (LEIP) method, is presented to solve the SBRIS model including long range intramolecular electrostatic interactions. The model is validated against constant pH Monte Carlo (MC) simulations. The SBRIS model is used to study the elastic response of a model weak polyelectrolyte. A new force regime is found for which (i) the force-extension curves are significantly dependent on the pH and the ionic strength values (ii) the polyelectrolyte charge is modified by the stretching force. The effect of charge fluctuation in the conformational and stretching properties of weak polyelectrolytes is studied comparing the results obtained with SGCMC simulation with those obtained with MC simulation with the same charge but keeping it constant. The conformational and elastic properties of the polyelectrolyte are observed to be significantly affected by the presence of charge regulation. On the other hand, I study the diffusive and ionization properties of biopolymers in solution with a high concentration of macromolecules. These conditions, known as macromolecular crowding, are characteristic of biological media where up to the 40% of the volume is occupied by macromolecules. The diffusion of two globular proteins, α-chymiotrypsin and streptavidin, is analysed in different crowding conditions with Brownian Dynamics simulations. A new coarse grained model is proposed, named as Chain Entanglement Softened Potential (CESP), which is found to reproduce quantitatively the experimental data. I have investigated the effect of macromolecular crowding in the binding and conformational properties of two Intrinsically Disordered Proteins (IDPs), histatin-5 and β-amyloid 42, which are modelled using a bead and spring model. The crowders are modelled using the CESP model mimicking Bovin Serum Albumin (BSA). The investigation is motivated by the hypothesis that, in the same way that the conformational and ionization degrees of freedom are coupled in weak polyelectrolytes, the macromolecular crowding should also cause a charge regulation in IDPs whose flexible structure is similar to those of weak polyelectrolytes. Two possible mechanisms through by macromolecular crowding can alter the IDP ionization are proposed: (i) the increase in the effective ionic strength (same ions in a reduced volume) and (ii) the IDP compaction due to macromolecular crowding. The IDPs global charge is found to exhibit significant variations when neutral and charged crowders are added to the system, due to the increase in the effective ionic strength.
Els polímers són omnipresents a la nostra vida diària, presents en múltiples aplicacions industrials i involucrats en processos biològics essencials. Per exemple, l’ADN, les proteïnes i els sucres poden ser considerats polímers, normalment denominats biopolímers. Aquells polímers amb un gran nombre de grups carregats són coneguts com a polielectròlits i freqüentment classificats en termes de la seva ionització com a forts (completament ionizats) o febles (parcialment ionizats). En aquesta tesi, investigo diferents aspectes teòrics de les propietats conformacionals, elàstiques, difusives i d'ionització de polielectròlits febles i biopolímers. Per un costat, em centro en la complexa interació entre els graus de llibertat d'ionització i conformacionals dels polielectròlits febles utilitzant el model Site Binding Rotational Isomeric State (SBRIS), desenvolupat recentment. S’introdueix una nova tècnica analítica, el mètode Local Effective Interaction Parameters (LEIP), per resoldre el model SBRIS incloent les interaccions electroestàtiques intramoleculars de llarg abast. El model es valida comparant els resultats amb la solució obtinguda per simulacions Monte Carlo a pH constant. El model SBRIS s’utilitza per estudiar la resposta elàstica d’un polielectròlit model. Es troba un nou règim de força en el que (i) les corbes força-extensió són significativament dependents del valor del pH i la força iònica (ii) la càrrega del polielectròlit es modificada per la acció de la força d’estirament. S’observa que les propietats conformacionals i elàstiques del polielectròlit es veuen significativament i moderadament afectades per la presència de fluctuacions en la càrrega, respectivament. Per l’altre costat, avaluo les propietats difusives i d'ionització de biopolímers en solució amb una elevada concentració de macromolecules. Aquestes condicions, conegudes com crowding macromolecular, son característiques dels medis biologics on fins el 40% del volum es ocupat per macromolecules. S’analitza la difusió de dues proteïnes globulars, α-chimiotripsina i estreptavidina, en diferents condicions de crowding macromolecular amb simulacions de Dinàmica Browniana. Es proposa un nou model de gra gruixut, anomenat Chain Entanglement Softened Potential (CESP), el qual es trobat que reprodueix quantitativament les dades experimentals. S’ha investigat l’efecte del \emph{crowding} macromolecular en les propietats conformacionals i de protonació de dues proteïnes intrínsecament desordenades (IDPs), histidina

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Delhorme, Maxime. „Thermodynamics and Structure of Plate-Like Particle Dispersions“. Phd thesis, Université de Bourgogne, 2012. http://tel.archives-ouvertes.fr/tel-00818964.

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A considerable amount of mineral particles are found to have a plate-like shape. The work in this thesis concerns theoretical investigations, using a Monte Carlo method, of the properties of such particles in aqueous solutions. The objectives were first to create a model that could capture the essential physics of clay suspensions and also to understand the role of thermodynamics in certain chemical processes. For all investigations, the results are related to experimental studies. The acid-base behavior of clays have been studied, using the primitive model, and an excellent agreement between simulated and experimental results was found. The formation of gel phases as a function of the charge anisotropy have also been investigated. Liquid-gel and sol-gel transitions are found to occur for high and moderate charge anisotropy, respectively. These transitions were also found to be size and salt dependent. In absence of charge anisotropy, a liquid-glass transition is reported. The formation of smectic and columnar liquid crystals phases with plate-like particles has been found to be favored by a strong charge anisotropy, in opposition to what was observed for nematic phases. New liquid-crystal phases were also reported. The stability and growth of nanoplatelets is discussed. It was found that the internal Coulombic repulsion could be the cause of the limited growth of C-S-H platelets. The influence of thermodynamics on the agregation mode of such platelets was also investigated

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Thiebaut, Sophie. „Maladies chroniques et pertes d'autonomie chez les personnes âgees : évolutions des dépenses de santé et de la prise en charge de la dépendance sous l'effet du vieillissement de la population“. Thesis, Aix-Marseille 2, 2011. http://www.theses.fr/2011AIX24026.

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Fondée sur deux analyses empiriques et sur un travail de modélisation théorique, cette thèse traite de la problématique du vieillissement de la population, en France, en termes de dépenses de biens et services de santé, et en termes de prise en charge des personnes âgées dépendantes. Dans un premier chapitre, une méthode de microsimulation dynamique est mise au point afin d'évaluer l'évolution des dépenses de médicaments remboursables (en médecine de ville) sous l'effet du vieillissement de la population et de l'évolution de l'état de santé chronique des personnes âgées. Un deuxième chapitre s'intéresse aux tenants d'une possible réforme de l'Allocation Personnalisée d'Autonomie (APA), qui viserait à récupérer sur la succession une partie des fonds versés aux personnes dépendantes. Nous développons un modèle théorique de transfert intergénérationnel en individualisant les décisions des deux membres d'une famille, un parent dépendant et un enfant aidant informel potentiel. Enfin, dans une dernière partie, nous évaluons empiriquement les facteurs modifiant la demande d'aide à domicile des bénéficiaires de l'APA, en nous concentrant, afin d'anticiper sur de possibles réformes de l'aide publique, sur l'évaluation des effets-prix dans la demande d'aide formelle
This thesis addresses, using an elaborated theoretical model and two empirical applications, issues related to population ageing and health care expenditures as per the French context. In the first chapter, a method of dynamic microsimulation is developed to assess the evolution of outpatient reimbursable drugs expenditures as a result of the ageing population and the evolution of health status of chronically ill elderly people. The second chapter focuses on the ins and outs of a possible reform of the Personal Allowance for Autonomy (APA), which would seek to recover a portion of the funds paid to disabled elderly on the inheritance of their heirs. A theoretical model of intergenerational transfers is developed to study the individual decisions of a two-member family - a disabled parent and a child who can play the role of informal care giver. The final section presents an empirical evaluation of the factors affecting the demand of APA's recipients for home care. This work examines the price effects in the demand for formal care in order to anticipate possible reforms of public allowance

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Wang, Xin. „Monte Carlo simulation of charge transport in Si-based heterostructure transistors“. Thesis, 2002. http://wwwlib.umi.com/cr/utexas/fullcit?p3086730.

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Sanderson, Stephen. „Kinetic Monte-Carlo modelling of charge and exciton dynamics in phosphorescent organic light-emitting diodes“. Thesis, 2021. https://researchonline.jcu.edu.au/75747/1/JCU_75747_Sanderson_2021_thesis.pdf.

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Stephen Sanderson studied the operation of phosphorescent organic light-emitting diodes using kinetic Monte-Carlo simulation techniques combined with molecular dynamics modelling for accurate representations of the molecular structure. His research has contributed to an improved understanding of the underlying physical processes in these devices.

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Wallace, Brett B. „Electron transfer in an artificial photosynthetic reaction center : simulations using quantum Monte Carlo wavepackets“. Phd thesis, 2005. http://hdl.handle.net/1885/151485.

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