Disertacijos tikslai: išplėtoti biortogonalių orbitalių metodą energijų ir kitų svarbių atominių charakteristikų skaičiavimui; gauti tikslesnes atomines charakteristikas (energijos lygmenis, šuolių tikimybes, lygmenų gyvavimo trukmes) ab initio metodu. Disertacija sudaryta iš šešių skyrių. Pirmas skyrius yra įvadinis. Jame pristatomi disertacijos tikslai, uždaviniai ir ginamieji teiginiai. Antras skyrius skirtas disertacijoje naudojamiems ir kuriamiems teoriniams metodams aprašyti. Jame aprašomas naujai sukurtas PCFI artinys paremtas biortogonaliomis transformacijomis ir aprašomi, kokie pakeitimai buvo padaryti Breito ir Paulio operatorių matricinių elementų išraiškose, atsižvelgiant į biortogonalių orbitalių metodo specifiką. Kiti trys skyriai skirti disertacijoje gautiems rezultatams pristatyti. Kiekviename iš jų pateikiama mokslinių tyrimų apžvalga ir svarba. Trečiame skyriuje pateikiami apskaičiuoti spektroskopiniai duomenys boro, anglies, azoto ir deguonies izoelektronėms sekoms. Ketvirtame skyriuje pateikiami W24+ jono energijos lygmenys, stipriausi elektriniai dipoliniai šuoliai, gyvavimo trukmės. Penktame skyriuje pateikiami suskirstytų koreliacinių funkcijų sąveikos metodo taikymai ličio ir boro atomams. Neutralaus boro šuolio energijos tarp 2Po - 4P termų skaičiavimai atlikti naudojantis MCHF bei PCFI metodais. Paskutiniame skyriuje pateikiamos disertacijos išvados. / The main goals of the study are: to develop the biorthogonal orbital method for calculation of energies and other important atomic data; to obtain more accurate atomic data (energy levels, transition rates, and lifetimes) using ab initio method. The doctoral dissertation consists of six chapters. Chapter 1 introduces the main goals, main tasks of the study and statements presented for defence. Chapter 2 is designed to describe theoretical methods that were used in the thesis. There is also an account of the newly developed PCFI method based on biorthogonal transformations and the modifications in spin-angular part that were needed. The other three chapters are devoted to presenting the results obtained in the dissertation. Each of them has a scientific review of the research and importance. Also the results obtained in this work are compared with other authors’ theoretical and experimental data. Chapter 3 presents the calculation of spectroscopic data of boron, carbon, nitrogen and oxygen isoelectronic sequences. Chapter 4 presents the results of the W24+ calculations: energy spectra structure, the strongest electric dipole transitions, and the lifetimes. In Chapter 5 applications of PCFI approach are presented for lithium and boron. For neutral boron the 2Po and 4P transition energy was calculated using MCHF and PCFI methods. Chapter 6 presents the conclusions of the study.

The main goals of the study are: to develop the biorthogonal orbital method for calculation of energies and other important atomic data; to obtain more accurate atomic data (energy levels, transition rates, and lifetimes) using ab initio method. The doctoral dissertation consists of six chapters. Chapter 1 introduces the main goals, main tasks of the study and statements presented for defence. Chapter 2 is designed to describe theoretical methods that were used in the thesis. There is also an account of the newly developed PCFI method based on biorthogonal transformations and the modifications in spin-angular part that were needed. The other three chapters are devoted to presenting the results obtained in the dissertation. Each of them has a scientific review of the research and importance. Also the results obtained in this work are compared with other authors’ theoretical and experimental data. Chapter 3 presents the calculation of spectroscopic data of boron, carbon, nitrogen and oxygen isoelectronic sequences. Chapter 4 presents the results of the W(24+) calculations: energy spectra structure, the strongest electric dipole transitions, and the lifetimes. In Chapter 5 applications of PCFI approach are presented for lithium and boron. For neutral boron the 2Po and 4P transition energy was calculated using MCHF and PCFI methods. Chapter 6 presents the conclusions of the study. / Disertacijos tikslai: išplėtoti biortogonalių orbitalių metodą energijų ir kitų svarbių atominių charakteristikų skaičiavimui; gauti tikslesnes atomines charakteristikas (energijos lygmenis, šuolių tikimybes, lygmenų gyvavimo trukmes) ab initio metodu. Disertacija sudaryta iš šešių skyrių. Pirmas skyrius yra įvadinis. Jame pristatomi disertacijos tikslai, uždaviniai ir ginamieji teiginiai. Antras skyrius skirtas disertacijoje naudojamiems ir kuriamiems teoriniams metodams aprašyti. Jame aprašomas naujai sukurtas PCFI artinys paremtas biortogonaliomis transformacijomis ir aprašomi, kokie pakeitimai buvo padaryti Breito ir Paulio operatorių matricinių elementų išraiškose, atsižvelgiant į biortogonalių orbitalių metodo specifiką. Kiti trys skyriai skirti disertacijoje gautiems rezultatams pristatyti. Kiekviename iš jų pateikiama mokslinių tyrimų apžvalga ir svarba. Trečiame skyriuje pateikiami apskaičiuoti spektroskopiniai duomenys boro, anglies, azoto ir deguonies izoelektronėms sekoms. Ketvirtame skyriuje pateikiami W(24+) jono energijos lygmenys, stipriausi elektriniai dipoliniai šuoliai, gyvavimo trukmės. Penktame skyriuje pateikiami suskirstytų koreliacinių funkcijų sąveikos metodo taikymai ličio ir boro atomams. Neutralaus boro šuolio energijos tarp 2Po - 4P termų skaičiavimai atlikti naudojantis MCHF bei PCFI metodais. Paskutiniame skyriuje pateikiamos disertacijos išvados.

L'objectif de la thèse était d'étudier la mobilité de traceurs particulaires dans des milieuxcomplexes par microscopie confocale à balayage laser (CLSM) combinée avec le suivi demultiple particules (MPT) et le recouvrement de fluorescence après photoblanchiment (FRAP).Tout d'abord, nous avons étudié la diffusion de particules dans les gels formés par des protéinesglobulaires. Dans ce but, des gels avec structures variés ont été préparés en faisant varier lesconcentrations en protéine et en sel. La structure a été caractérisée par l'analyse des imagesobtenues par CLSM en termes de fonction de corrélation de paires. La mobilité de particulesavec une large gamme de tailles (2nm - 1 micron) a été étudiée à la fois dans des gels homogèneset hétérogènes et reliée à la structure du gel.Deuxièmement, nous avons étudié des émulsions eau dans eau préparées en mélangeant dessolutions aqueuses de PEO et de dextran. Il a été montré que lorsque des particules colloïdalessont ajoutées, elles sont emprisonnées à l'interface eau-eau, car elles réduisent la tensioninterfaciale. La structure et le déplacement des particules à l'interface ont été déterminés parCLSM combinée avec MPT. / The objective of the thesis was to investigate the mobility of tracer particles in complex media byConfocal Laser Scanning Microscopy (CLSM) combined with multiple particle tracking (MPT)and fluorescence recovery after photobleaching (FRAP).First, we investigated the diffusion of tracer particles in gels formed by globular proteins. Gelswith a variety of structures were prepared by varying the protein and salt concentrations. Thestructure was characterized by analysis of the CLSM images in terms of the pair correlationfunction. The mobility of particles with a broad range of sizes (2nm - 1μm) was investigatedboth in homogeneous and heterogeneous gels and related to the gel structure.Second, we studied water-in-water-emulsions prepared by mixing aqueous solutions of PEO anddextran. It is shown that when colloidal particles are added they become trapped at the waterwaterinterface because they reduce the interfacial tension. The structure and the displacement ofthe particles at the interface were determined using CLSM combined with MPT.

Submitted by Viviane Lima da Cunha (viviane@biblioteca.ufpb.br) on 2016-05-02T10:49:21Z No. of bitstreams: 1 arquivototal.pdf: 1791577 bytes, checksum: ecd7a6eb8a18230d0145c24932d9e248 (MD5) / Made available in DSpace on 2016-05-02T10:49:22Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 1791577 bytes, checksum: ecd7a6eb8a18230d0145c24932d9e248 (MD5) Previous issue date: 2015-08-03 / Conselho Nacional de Pesquisa e Desenvolvimento Científico e Tecnológico - CNPq / The Hanbury Brown-Twiss experiment is very well established in quantum optics literature, so we devoted this dissertation in order to embed the parity and temporal reversal symmetry in the former experiment. Therefore, we developed the scattering matrix formalism which allow us use some techniques such as the scattering matrices' concatenation of di erent sections in terms of one matrix and the scattering problem of a parity and temporal reverse symmetric system. In this manner, we could derive the scattering matrix of a parity and temporal reverse symmetric Hanbury Brown- Twiss experiment(HBT-PT). With the possession of this matrix, we proposed a theoretical model which provides how to measure the symmetry of this system, which we called correlation functions formalism. In order to stablish the former formalism, we studied B uttiker formalism, which we veri ed how the correlation between 2 incident particles in a system relates to the noise due transport of this particles and what kind of noise we are treating in a given regime which the system is operating. Then, we found the input states in terms of the output states of two particles inciding in a multiterminal system, which we used it's scattering matrix to stablish the relation between the states. Thereat, we derived all the possibles correlations(therefore, the noise) of two incident particles in the former system. Thereby, we analysed the extreme cases of a barrier coupled to the HBT-PT experiment for the purpose of stablish which regime the experiment is symmetric adjusted, so, demonstrating the Hanbury Brown-Twiss E ect with parity and temporal reverse symmetries. / Sendo o experimento Hanbury Brown-Twiss bem estabelecido na literatura da otica quântica, dedicamos esta dissertação a embutir no mesmo experimento a questão da simetria por paridade e reversão temporal. Para tanto, abrimos mão do formalismo da matriz de espalhamento que permitiu nos utilizar tecnicas como a concatenação de matrizes de espalhamento de sec ções diferentes em termos de apenas uma matriz e o problema do espalhamento em um sistema simétrico por paridade e reversão temporal. Dessa forma, pudemos derivar a matriz de espalhamento para o experimento Hanbury Brown-Twiss com simetria de paridade e revers~ao temporal(HBT-PT). De posse dessa matriz, propusemos um modelo teórico que propicia a medição experimental a simetria desse sistema, o qual chamamos de formalismo das fun c~oes de correla c~ao. Para estabelecermos o formalismo supracitado, estudamos o formalismo de Buttiker, onde veri case como a correlaçãao entre 2 partículas incidentes em um sistema relaciona-se com o ru do devido ao transporte dessas part culas e que tipo de ru do estamos tratando, dado o regime em que o sistema está operando. Em seguida, encontramos os estados de entrada em termos dos estados de saída de 2 partículas incidindo em um sistema multiterminal, onde utilizamos a sua matriz de espalhamento para estabelecer a rela c~ao entre os estados. Com isso, derivamos todas as possíveis correlações (e, por conseguinte, o ruído) de 2 partículas incidentes nesse sistema. Assim, analisamos os casos extremos de uma barreira acoplada ao experimento HBT-PT, a m de estabelecer o regime em que o experimento está simetricamente ajustado e demonstramos o Efeito Hanbury Brown-Twiss por paridade e reversão temporal.

<p>In this dissertation stochastic processes are regarded in the framework of Colombeau-type algebras of generalized functions. Such processes are called Colombeau stochastic processes.The notion of point values of Colombeau stochastic processes in compactly supported generalized points is established. The Colombeau algebra of compactly supported generalized constants is endowed with the topology generated by sharp open balls. The measurability of the corresponding random variables with values in the Colombeau algebra of compactly supported generalized constants is shown.<br />The generalized correlation function and the generalized characteristic function of Colombeau stochastic processes are introduced and their properties are investigated. It is shown that the characteristic function of classical stochastic processes can be embedded into the space of generalized characteristic functions. Examples of generalized characteristic function related to gaussian Colombeau stochastic<br />processes are given. The structural representation of the generalized correlation function which is supported on the diagonal is given. Colombeau stochastic processes with independent values are introduced. Strictly stationary and weakly stationary Colombeau stochastic processes are studied. Colombeau stochastic processes with stationary increments are characterized via their stationarity of the gradient of the process.Gaussian stationary solutions are analyzed for linear stochastic partial differential equations with generalized constant coefficients in the framework of Colombeau stochastic processes.</p> / <p>U disertaciji se stohastički procesi posmatraju u okviru Kolomboove algebre uop&scaron;tenih funkcija. Takve procese nazivamo Kolomboovi stohastički procesi. Pojam vrednosti Kolomboovog stohastičkog procesa u tačkama sa kompaktnim nosačem je uveden. Dokazana je merljivost odgovarajuće slučajne promenljive sa vrednostima u Kolomboovoj algebri uop&scaron;tenih konstanti sa kompaktnim nosačem,&nbsp; snabdevenom topologijom generisanom o&scaron;trim otvorenim loptama. Uop&scaron;tena korelacijska funkcija i uop&scaron;tena karakteristična funkcija Kolomboovog stohastičkog procesa su definisane i njihove osobine su izučavane. Pokazano je da&nbsp; se karakteristična funkcija klasičnog stohastičkog procesa može potopiti u prostor uop&scaron;tenih karakterističnih funkcija. Dati su primeri uop&scaron;tenih karakterističnih funkcija&nbsp; gausovskih Kolomboovih stohastičkih procesa. Data je strukturna reprezentacija uop&scaron;tene korelacijske funkcije sa nosačem na dijagonali. Kolomboovi stohastički procesi sa nezavisnim vrednostima su predstavljeni. Izučavani su strogo stacionarni i&nbsp; slabo stacionarni Kolomboovi stohastički procesi. Kolomboovi stohastički procesi sa stacionarnim prira&scaron;tajima su okarakterisani preko stacionarnosti gradijenta procesa. Gausovska stacionarna re&scaron;enja za linearnu stohastičku parcijalnu diferencijalnu jednačinu sa uop&scaron;tenim konstantnim koeficijentima su analizirana u okvirima Kolomboovih stohastičkih procesa.</p>

Cette thèse vise à étudier expérimentalement, analytiquement et numériquement, les conséquences de variations et d'oscillations hydrodynamiques à forte variabilité temporelle en milieux poreux partiellement saturés. Les problèmes que nous étudions comportent des surfaces libres tant à l'extérieur qu'à l'intérieur des milieux poreux, celles-ci étant définies comme des isosurfaces de pression d'eau égale à la pression atmosphérique (Pwater = Patm). Les différentes études expérimentales réalisées en laboratoire sont, respectivement : une expérience d'imbibition dans une boite à sable avec effets capillaires importants; la transmission d'oscillations de la surface libre à travers un massif sableux intercalaire dans un petit canal à houle (IMFT, Toulouse); l'étude de la dynamique et de la propagation des oscillations des niveaux d'eau dans un grand canal à houle (HYDRALAB, Barcelone), partiellement recouvert d'un fond sableux incliné, avec mesures de niveaux d'eau en pleine eau et sous le sable, et mesures du fond sableux (érosion/dépôts). Pour les études théoriques, nous avons développés des solutions analytiques linéarisées. Un exemple de problème traité analytiquement est: l'équation linéarisée de Dupuit-Boussinesq (D-B) transitoire à surface libre, en hypothèse d'écoulements plans et vidange/remplissage instantané : oscillations forcées, transmission et dissipation d'ondes à travers une boite à sable rectangulaire. Nous avons aussi développé une solution de l'équation faiblement non linéaire de Dupuit- Boussinesq (D-B) pour étudier le problème d'imbibition avec variation abrupte du niveau d'eau amont (suivi temporel du front de saturation). Nous avons pu étudier les différents types de problèmes transitoires liés aux expériences citées plus haut par simulation numérique. En particulier, nous avons simulé des écoulements partiellement saturés et insaturés, en coupe verticale, à l'aide d'un code de calcul (BIGFLOW 3D) qui résoud l'équation de Richards généralisée en régime transitoire. Nous avons ainsi étudié numériquement en régime non saturé, l'expérience d'imbibition dans un sable initialement sec à frontières verticales (IMFT sandbox), puis l'expérience de propagation d'ondes dans le grand canal à houle de Barcelone (laboratoire HYDRALAB) comportant une plage de sable inclinée, avec un couplage complètement intégré entre les zones micro-poreuse (sable) et “macro-poreuse” (pleine eau). Pour analyser les résultats de cette dernière expérience et les comparer aux simulations, nous avons utilisé plusieurs méthodes de traitement et d'analyse des signaux : analyse de Fourier (spectres de fréquences) ; ondelettes discrètes multi-résolution (Daubechies) ; analyses corrélatoires simple et croisée. Ces méthodes sont combinées avec des méthodes de préfiltrage pour estimer dérives et résidus (moyennes mobiles ; ondelettes multi-résolution). Cette analyse des signaux a permis de comprendre et quantifier la propagation à travers une plage de sable. Au total, les différentes approches de modélisation mis en oeuvre, associé à des procédures de calage en situation de couplage transitoire non linéaire ont permis de reproduire globalement les phénomènes de propagation de teneur en eau et de niveau d'eau dans les différentes configurations étudiées. / This thesis aims at investigating experimentally, analytically and numerically, the consequences of hydrodynamic variations and oscillations with high temporal variability in partially saturated porous media. The problems investigated in this work involve “free surfaces” both outside and inside the porous media, the free surface being defined as the “atmospheric” water pressure isosurface (Pwater = Patm). The laboratory experiments studied in this work are, respectively: Lateral imbibition in a dry sand box with significant capillary effects; Transmission of oscillations of the free surface through a vertical sand box placed in a small wave canal (IMFT, Toulouse); Dynamics of free surface oscillations and wave propagation in a large wave canal (HYDRALAB, Barcelona), partially covered with sand, with measurements of both open water and groundwater levels, and of sand topography (erosion / deposition). For theoretical studies, we have developed linearized analytical solutions. Here is a sample problem that was treated analytically in this work: The linearized equation of Dupuit-Boussinesq (DB) for transient free surface flow, assuming horizontal flow and instantaneous wetting/drainage of the unsaturated zone: forced oscillations, wave transmission and dissipation through a rectangular sandbox. We also developed a weakly nonlinear solution of the Dupuit-Boussinesq equation to study the sudden imbibition (temporal monitoring of the wetting front). We have studied the different types of transient flow problems related to the experiments cited above by numerical simulation. In particular, we have simulated unsaturated or partially saturated transient flows in vertical cross-section, using a computer code (BIGFLOW 3D) which solves a generalized version of Richards’ equation. Thus, using the Richards / BIGFLOW 3D model, we have studied numerically the experiment of unsaturated imbibition in a dry sand (IMFT sandbox), and then, with the same model, we have also studied the partially saturated wave propagation experiment in the large Barcelona wave canal (HYDRALAB laboratory), focusing on the sloping sandy beach, with coupling between the micro-porous zone (sand) and the “macro-porous” zone (open water). To interpret the results of the latter experiment and compare them to simulations, we use several methods of signal analyzis and signal processing, such as: Fourier analysis, discrete multi-resolution wavelets (Daubechies), auto and cross-correlation functions. These methods are combined with pre-filtering methods to estimate trends and residuals (moving averages; discrete wavelet analyses). This signal analyzis has allowed us to interpret and quantify water propagation phenomena through a sandy beach. To sum up, different modeling approaches, combined with model calibration procedures, were applied to transient nonlinear coupled flow problems. These approaches have allowed us to reproduce globally the water content distributions and water level propagation in the different configurations studied in this work.