Design de nouvelles fonctionnelles en théorie de la fonctionnelle de la densité et conception de polymères pour application à la photovoltaïque organique

La présente thèse porte sur les calculs utilisant la théorie de la fonctionnelle de la densité (DFT) pour simuler des systèmes dans lesquels les effets à longue portée sont importants. Une emphase particulière est mise sur les calculs des énergies d’excitations, tout particulièrement dans le cadre des applications photovoltaïques. Cette thèse aborde ces calculs sous deux angles. Tout d’abord, des outils DFT déjà bien établis seront utilisés pour simuler des systèmes d’intérêt expérimental. Par la suite, la théorie sous-jacente à la DFT sera explorée, ses limites seront identifiées et de nouveaux développements théoriques remédiant à ceux-ci seront proposés. Ainsi, dans la première partie de cette thèse, des calculs numériques utilisant la DFT et la théorie de la fonctionnelle de la densité dépendante du temps (TDDFT) telles qu’implémentées dans le logiciel Gaussian [1] sont faits avec des fonctionnelles courantes sur des molécules et des polymères d’intérêt expérimental. En particulier, le projet présenté dans le chapitre 2 explore l’utilisation de chaînes latérales pour optimiser les propriétés électroniques de polymères déjà couramment utilisés en photovoltaïque organique. Les résultats obtenus montrent qu’un choix judicieux de chaînes latérales permet de contrôler les propriétés électroniques de ces polymères et d’augmenter l’efficacité des cellules photovoltaïques les utilisant. Par la suite, le projet présenté dans le chapitre 3 utilise la TDDFT pour explorer les propriétés optiques de deux polymères, le poly-3-hexyl-thiophène (P3HT) et le poly-3-hexyl- sélénophène (P3HS), ainsi que leur mélange, dans le but d’appuyer les observations expérimentales indiquant la formation d’exciplexe dans ces derniers. Les calculs numériques effectués dans la première partie de cette thèse permettent de tirer plusieurs conclusions intéressantes, mais mettent également en évidence certaines limites de la DFT et de la TDDFT pour le traitement des états excités, dues au traitement approximatif de l’interaction coulombienne à longue portée. Ainsi, la deuxième partie de cette thèse revient aux fondements théoriques de la DFT. Plus précisément, dans le chapitre 4, une série de fonctionnelles modélisant plus précisément l’interaction coulombienne à longue portée grâce à une approche non-locale est élaborée. Ces fonctionnelles sont basées sur la WDA (weighted density approximation), qui est modifiée afin d’imposer plusieurs conditions exactes qui devraient être satisfaites par le trou d’échange. Ces fonctionnelles sont ensuite implémentées dans le logiciel Gaussian [1] et leurs performances sont évaluées grâce à des tests effectués sur une série de molécules et d’atomes. Les résultats obtenus indiquent que plusieurs de ces fonctionnelles donnent de meilleurs résultats que la WDA. De plus, ils permettrent de discuter de l’importance relative de satisfaire chacune des conditions exactes.

Coefficients de Clebsch-Gordan de la super-algèbre osp(1|2)

Les fonctions génératrices des coefficients de Clebsch Gordan pour la superalgèbre de Lie osp(1|2) sont dérivées en utilisant deux approches. Une première approche généralise une méthode proposée par Granovskii et Zhedanov pour l'appliquer dans le cas de osp(1|2), une algèbre dont le coproduit est torsadé. Une seconde approche repose sur la réalisation de osp(1|2) en tant qu'algèbre dynamique d'un oscillateur parabosonique et utilise une équivalence dans cette réalisation entre le changements de coordonnées polaires à cartésiennes et le problème de Clebsch-Gordan. Un chapitre moins formel précède ces dérivations et présente comment le problème de Clebsch-Gordan s'interprète en tant que réalisation d'une algèbre de fusion. La notion abstraite de fusion est introduite, soulignant son importance en physique, pour en venir au cas particulier du problème de Clebsch-Gordan. Un survol du cas de l'algèbre osp(1|2) et de ses utilisations en physique mathématique conclut ce chapitre.

Stability of numerical schemes on staggered grids

This paper considers the stability of explicit, implicit and Crank-Nicolson schemes for the one-dimensional heat equation on a staggered grid. Furthemore, we consider the cases when both explicit and implicit approximations of the boundary conditions arc employed. Why we choose to do this is clearly motivated and arises front solving fluid flow equations with free surfaces when the Reynolds number can be very small. in at least parts of the spatial domain. A comprehensive stability analysis is supplied: a novel result is the precise stability restriction on the Crank-Nicolson method when the boundary conditions are approximated explicitly, that is, at t =n delta t rather than t = (n + 1)delta t. The two-dimensional Navier-Stokes equations were then solved by a marker and cell approach for two simple problems that had analytic solutions. It was found that the stability results provided in this paper were qualitatively very similar. thereby providing insight as to why a Crank-Nicolson approximation of the momentum equations is only conditionally, stable. Copyright (C) 2008 John Wiley & Sons, Ltd.

Hyperbolicity of semigroup algebras

Let A be a finite-dimensional Q-algebra and Gamma subset of A a Z-order. We classify those A with the property that Z(2) negated right arrow U(Gamma) and refer to this as the hyperbolic property. We apply this in case A = K S is a semigroup algebra, with K = Q or K = Q(root-d). A complete classification is given when KS is semi-simple and also when S is a non-semi-simple semigroup. (c) 2008 Elsevier Inc. All rights reserved.

Desenvolvimento de um protótipo para alimentação de pós para aspersão térmica em tocha de plasma

The nanometric powders have special features that usually result in new properties, originating applications or expanding them in various fields of knowledge. Because having a high area/volume ratio, phenomena such as superficial strength of adsorption becomes greater than the weight of the powder which makes more difficult its handling. The high power of agglomeration of these powders requires study and development of equipments to enable its management into the plasma torch. The objective of this work is to develop a powder feeder which can solve the mainly problems about insertion of powder into the thermal spray developed in the laboratory of plasmas, which are carried out with plasma torch arc not transferred (plasma spray). Therefore, it was made a aluminum s powder feeder and tests were performed to verify their operation and determine its rate of deposition by spraying powders of niobium pentoxide (Nb2O5) and titanium dioxide (TiO2) with particle sizes less than 250 mesh (<0.063 mm). We used masses of 0.5 g - 1.0 g and 1.5 g of each powder in tests lasting 15 seconds - 20 to 25 seconds for each mass. The tests were performed in two ways: at atmospheric pressure using argon gas with a flow of 9 l / min as carrier gas and through a Venturi pipe also using argon gas with a flow of 9 l / min as carrier gas and with a flow of 20 l/min as the feed gas passing through the Venturi pipe. The powder feeder developed in this paper is very easy to be handling and building, resulting in feeding rate of 0.25 cm3/min - 1.37 cm3/min. The TiO2 showed higher feeding rates than the Nb2O5 in all tests, and the best rates were obtained with tests using mass 1.5 g and time of 15 seconds, reaching feeding rate of 1.37 cm3/min. The flow of feed had low interference in feeding rate during the tests

Superstrings in graviphoton background and N=1/2+3/2 supersymmetry

Motivated by Ooguri and Vafa, we study superstrings in flat R-4 in a constant self-dual graviphoton background. The supergravity equations of motion are satisfied in this background which deforms the N = 2 d = 4 flat space super-Poincare algebra to another algebra with eight supercharges. A D-brane in this space preserves a quarter of the supercharges; i.e. N = 1/2 supersymmetry is realized linearly, and the remaining N = 3/2 supersymmetry is realized nonlinearly. The theory on the brane can be described as a theory in noncommutative superspace in which the chiral fermionic coordinates theta(alpha) of N = 1 d = 4 superspace are not Grassman variables but satisfy a Clifford algebra.

The Noether theorem for geometric actions and area preserving diffeomorphisms on the torus

We find that within the formalism of coadjoint orbits of the infinite dimensional Lie group the Noether procedure leads, for a special class of transformations, to the constant of motion given by the fundamental group one-cocycle S. Use is made of the simplified formula giving the symplectic action in terms of S and the Maurer-Cartan one-form. The area preserving diffeomorphisms on the torus T2=S1⊗S1 constitute an algebra with central extension, given by the Floratos-Iliopoulos cocycle. We apply our general treatment based on the symplectic analysis of coadjoint orbits of Lie groups to write the symplectic action for this model and study its invariance. We find an interesting abelian symmetry structure of this non-linear problem.

Affine Toda systems coupled to matter fields

We investigate higher grading integrable generalizations of the affine Toda systems, where the flat connections defining the models take values in eigensubspaces of an integral gradation of an affine Kac-Moody algebra, with grades varying from l to -l (l > 1). The corresponding target space possesses nontrivial vacua and soliton configurations, which can be interpreted as particles of the theory, on the same footing as those associated to fundamental fields. The models can also be formulated by a hamiltonian reduction procedure from the so-called two-loop WZNW models. We construct the general solution and show the classes corresponding to the solitons. Some of the particles and solitons become massive when the conformal symmetry is spontaneously broken by a mechanism with an intriguing topological character and leading to a very simple mass formula. The massive fields associated to nonzero grade generators obey field equations of the Dirac type and may be regarded as matter fields. A special class of models is remarkable. These theories possess a U(1 ) Noether current, which, after a special gauge fixing of the conformal symmetry, is proportional to a topological current. This leads to the confinement of the matter field inside the solitons, which can be regarded as a one-dimensional bag model for QCD. These models are also relevant to the study of electron self-localization in (quasi-)one-dimensional electron-phonon systems.

Superstrings in graviphoton background and N = 1/2 + 3/2 supersymmetry

Motivated by Ooguri and Vafa, we study superstrings in flat ℝ4 in a constant self-dual graviphoton background. The supergravity equations of motion are satisfied in this background which deforms the M = 2 d = 4 flat space super-Poincaré algebra to another algebra with eight supercharges. A D-brane in this space preserves a quarter of the supercharges; i.e. N = 1/2 supersymmetry is realized linearly, and the remaining N = 3/2 supersymmetry is realized nonlinearly. The theory on the brane can be described as a theory in noncommutative superspace in which the chiral fermionic coordinates θα of N = 1 d = 4 superspace are not Grassman variables but satisfy a Clifford algebra. © SISSA/ISAS 2003.

Trabalhando conceitos matemáticos com tecnologias informáticas por meio da elaboração de projetos de construção civil

Pós-graduação em Educação Matemática - IGCE

Avaliação da vazão do microaspersor Amanco MF, antes e após o uso com água residuária

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Topografia de controle de estímulos coerente em testes repetidos de pareamento ao modelo por identidade

No contexto de procedimentos de pareamento ao modelo com sujeitos humanos, após o ensino de algumas relações condicionais, desempenhos emergentes, que são reflexivos, simétricos e transitivos às relações diretamente ensinadas são geralmente verificados, fato que não é facilmente observado com não humanos. Esses resultados negativos podem ser atribuídos a testes em extinção e conseqüente deterioração de desempenho. O objetivo deste estudo foi criar condições de teste em extinção a fim de superar esses problemas. O sujeito foi um macaco-prego, o qual, como resultado de sua história experimental, era capaz de realizar com sucesso testes de pareamento ao modelo por identidade (IDMTS)com reforçamento. Foi usado um procedimento IDMTS com atraso zero. Testes repetidos de IDMTS e IDMTS generalizado foram arranjados de forma que as tentativas de teste foram inseridas entre tentativas de linha de base. Testes com reforçamento foram alternados com testes em extinção. Estas condições foram suficientes para manter o desempenho bem acima do acaso na grande maioria dos testes (20 de um total de 21). O macaco-prego mostrou capacidade de desempenhar IDMTS com sucesso, com novos estímulos, com ou sem reforçamento.

Diferenciação molecular entre Salmonella enterica subsp enterica sorovar Pullorum e Salmonella enterica subsp enterica sorovar Gallinarum

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Determinação da resistência à flexão de ligas odontológicas, utilizadas em prótese parcial fixa e prótese sobre implante, soldadas por brasagem e a laser

Pós-graduação em Odontologia Restauradora - ICT

Estabelecimento de rotinas de operação e orientações de manutenção para a planta termelétrica do DEN/FEG/UNESP

Steam generation plants have several industrial applications, being important for the national and global energetic matrix. Operational knowledge of steam plants is extremely important to forming a Mechanical Engineer. The facilities from Faculty of Engineering of Guaratingueta have a no operated steam pilot plant, named Thermal Machine Lab. Nowadays, the Energy Department from the faculty cannot explore this lab for its classes, even being essential to consolidate the theoretical concepts with tests simulating industrial applications. The goal of this project was to restore the operational condition of equipment of steam laboratory by fixing the equipment, and creating operational scripts for them. In a close future this lab could be used for classes, research and other applications