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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
71

Desenvolvimento de metodologia de supressão de solvente por espectroscopia localizada por RMN(1H MRS) utilizando pulsos de RF adiabáticos com aplicação em medidas de açúcares em frutas / Development of Solvent Suppression Localized Volume MR Spectroscopy (1H MRS) using Adiabatic RF Pulses with application on fruit sugar quantification

Xavier, Rogério Ferreira 05 December 2005 (has links)
Novas seqüências para supressão de contribuições indesejadas em Imagens e Espectroscopia por Ressonância Magnética Nuclear, tais como as provenientes da água, um solvente que sempre resulta num sinal muito intenso em sistemas biológicos, são motivos de estudo e desenvolvimento com diversas aplicações atuais. O método que estamos propondo aqui, uma versão adiabática de MEGA incorporada nas seqüências PRESS e STEAM, visa a supressão do sinal da água presente no espectro de um volume localizado em uma amostra intacta. Para o campo magnético desse estudo (2.0 Tesla) e pelas características do magneto usado nesses experimentos, o pico do solvente tem o inconveniente de apresentar uma linha espectral muito larga quando comparado com a extensão do deslocamento químico das fiações de açúcar. O resultado indesejado é a sobreposição pelas suas vertentes, das diversas outras linhas espectrais, cujo interesse é de extrema importância, como a de alguns sólidos solúveis de açúcares. O principal problema encontrado é que a separação entre os picos da água e dos açúcares próximos é da ordem de 1 ppm. A metodologia proposta consiste na aplicação de pulsos de gradiente de campo magnético intensos em conjunto com uma seqüência de pulsos de RF adiabáticos e convencionais, seletivos em freqüência e espacialmente, para suprimir o pico da água em uma região espectral muito específica, sem nenhum dano a linearidade de fase do espectro restante. Esse procedimento, aliado a uma localização espacial muito eficiente, aumenta ainda mais o poder de análise desta ferramenta, a 1H MRS. Os resultados obtidos em campo de 2.0Tesla (85 Hz/ppm) mostraram que as seqüências híbridas adiabáticas MEGA-PRESS e MEGA-STEAM são bem eficazes na supressão do pico da água, como era esperado. Além disso, sua aplicação no monitoramento do grau de maturação de frutas intactas através do seu teor de açúcar, se mostrou muito bom dadas as condições experimentais extremamente limiares apresentadas pelo espectrômetro / New sequences for suppression of undesirable contributions in Magnetic Resonance Imaging and Spectroscopy, such as water, a solvent that always represent a very strong peak in biological systems, are object of recent development for several different applications. The method proposed here, an adiabatic version of MEGA incorporated within PRESS and STEAM, aims the suppression of the water peak present on volume selected spectra of intact specimens. For the magnetic field of this study (2.0 Tesla) and for the characteristics of the magnet used in the experiments, the solvent peak has the inconvenience of having a large width as compared to the spread in chemical shift of the sugar fractions. The undesirable result is the superposition on its tail with severa1 spectral lines, whose interest is of extreme importance, such as some sugar solid solutes. The main problem encountered is that the separation between the water peak and the nearest sugar peaks is of the order of 1 ppm. The proposed methodology consists on the application of intense gradient pulses along with a sequence of adiabatic and conventional RF pulses, both frequency and spatially selective, to suppress the water peak in a very specific spectral region, without any disturbance of the phase linearity of the remaining part of the spectrum. This procedure, allied to a very efficient spatial localization, enhances the power of the very well-known tool, the 1H MRS. Results obtained at 2.0Tesla (85 Hz/ppm) show that the hybrid adiabatic sequences MEGA-PRESS and MEGA-STEAM are efficient on suppressing the water peak, as expected. Also, their application on monitoring the degree of ripeness of intact fruits through their sugar content, has shown very good results, considering the extremely limiar experimental conditions presented by the spectrometer
72

O método adiabático hiperesférico para excitons ligados à impurezas doadoras em semicondutores / Hyperspherical adiabatic approach for excitons bound to ionized donors in semiconductors

Santos, Antonio Sergio dos 27 March 1998 (has links)
Energias de ligação para excitons ligados por impurezas doadoras no ZnSe e CdS são calculadas pelo Método Adiabático Hiperesférico. Os acoplamentos não adiabáticos são incluídos na equação radial levando a valores de energias menores que os valores variacionais encontrados na literatura. Estados ressonantes, similares a estados autoionizantes em átomos de dois elétrons, são obtidos acima do primeiro limiar de ionização elétron-impureza. / Binding energy for excitons trapped by impurities in ZnSe and CdS are calculated withing the hyperspherical adiabatic approach. The non adiabatic couplings are included in the radial equations leading to energies lower than the variational values available in the literature. Resonant states similar to autoionizing lines in atoms are predicted to lie above the first electron-impurity ionization threshold.
73

Funções de canal e curvas de potencial para o átomo de lítio pelo método adiabático hiperesférico / Potential curves for lithium-like systems via the hyperspherical adiabatic approach

D\'Incao, José Paulo 26 August 2002 (has links)
O sistema de três elétrons é tratado pelo Método Adiabático Hiperesférico (HAA) impondo uma separação adiabática angular entre as coordenadas do core de dois elétrons e do elétron mais externo. Esta abordagem possibilita a substituição das equações diferenciais parciais, inerentes ao sistema de três elétrons, por dois sis¬temas de equações diferenciais ordinárias. Com a finalidade de investigar a origem das instabilidades numéricas do problema, obtivemos propriedades analíticas das funções de onda analisando a estrutura das singularidades regulares das equações diferenciais. Apresentamos curvas de potencial suportando estados ligados, dupla e triplamente excitados, calculadas na aproximação adiabática, para o dubleto e o quadrupleto de spins do átomo de lítio nas configurações de momentum angular s3 e sp2. Estes resultados abrem uma nova perspectiva, ao estabelecer uma metodologia fundamentada nas propriedades analíticas em contra-posição à técnicas puramente numéricas, para o estudo de sistemas de quatro corpos em geral, tais como excitons, sistemas bi-dimensionais em semi-condutores e sistemas positrônicos (Ps-H, PS2) / The three-electron system is treated in the hyperspherical adiabatic approach (HAA), imposing a angular adiabatic separation of the two-electron core and the outermost electron coordinates. This approach allow the substitution of the par-tial differential equations, inerent to the three-electron systems, by two systems of ordinary equation. To investigate the origin of the numerical instabilities, analyt¬ical properties for the wave functions are obtained analysing the regular singular structure of the differential equations. Potential curves supporting singly, doubly and triply excited states, calculated in the adiabatic approximation, are obtained for the doublet and quartet symmetry in the 53 and 5p2 angular momentum configuration. These results open a new insight, establishing a analytical approach in contraposi¬tion to purely numerical techniques, to the learning of general four-body systems, like excitons, bi-dimentional systems in semi-conductors and positronic systems (Ps-H, Ps2)
74

Análise da ocorrência do atraso de vaporização no escoamento do R-410A em tubos capilares adiabáticos. / Analysis on the delay of vaporization occurence for R-410A flow in adiabatic capillary tubes.

Silva, Carlos Augusto Simões 18 December 2008 (has links)
Este trabalho apresenta os resultados de um estudo experimental sobre a ocorrência do atraso de vaporização no escoamento de misturas de fluidos refrigerantes em tubos capilares adiabáticos, com o intuito de aprimorar modelos de simulação do desempenho desse componente do ciclo de refrigeração previamente desenvolvidos. Foi realizada uma série de levantamentos experimentais para o R410A, uma mistura quase azeotrópica composta de 50% de HFC 32 e 50% de HFC 125 em base mássica, utilizando a unidade laboratorial para estudo de tubos capilares do Laboratório de Máquinas Térmicas do PMEEPUSP. Os sensores de temperatura foram posicionados adequadamente ao longo do tubo capilar, com maior concentração na região onde o atraso de vaporização tende a ocorrer, de forma a permitir uma determinação acurada do ponto onde se inicia a mudança de fase para diversas condições operacionais e geométricas. Primeiramente foram realizados estudos para caracterização de alguns parâmetros geométricos, como a medição dos diâmetros dos tubos capilares e a determinação das curvas de fator de atrito em função do n° de Reynolds para cada tubo capilar. A seguir foram realizados 27 ensaios, nos quais se obteve um total de 44 pontos experimentais, caracterizando o efeito de vários parâmetros geométricos e operacionais na diferença de pressão de saturação e no comprimento do trecho metaestável. Os dados obtidos foram correlacionados com os parâmetros experimentais no intuito de obter uma correlação para previsão da diferença de pressão de saturação no escoamento do R 410A em tubos capilares adiabáticos. A correlação obtida prevê 67% dos valores experimentais dentro da faixa de ± 26,4%, com um erro médio de 3,2%, resultado semelhante a outros trabalhos existentes na literatura. / This work presents the results of an experimental study on the occurrence of the delay of vaporization in the flow of refrigerant blends in adiabatic capillary tubes in order to improve previously developed models that simulate this component of refrigeration cycle. Experiments were carried out for R410A, a near azeotropic mixture composed of 50% of HFC 32 and 50% of HFC 125 on mass basis, using the capillary tubes laboratorial unit of the Mechanical Engineering Department of University of São Paulo. The temperature sensors was properly positioned along the capillary tubes, concentrated in the region where the delay of vaporization is expected to happen, to allow an accurate determination of the flashing point inception for a several operational conditions and geometries. Preliminary studies for characterization of some geometric parameters like capillary tubes diameters and determination of friction factor curves as function of the Reynolds number were performed. A total of 44 experimental points, collected from 27 runs, allowed the characterization of the effect of geometric and operational parameters on the underpressure of vaporization and metastable length. A correlation was developed for predicting the underpressure of vaporization as function of operational parameters and capillary tube geometry. The obtained correlation predicts 67% of experimental data within a ± 26,4% range, with an average error of 3,2%. This result is similar to other works in the literature.
75

Caracterização da evolução adiabática em cadeias de spin / Characterization of adiabatic evolution in spin chains

Grajales, Julián Andrés Vargas 27 March 2018 (has links)
A computação quântica adiabática tem sua pedra angular no teorema adiabático, cuja eficiência está relacionada tradicionalmente à proporção da variação temporal do Hamiltoniano que descreve o sistema e o gap mínimo entre o estado fundamental e o primeiro excitado. Normalmente, esse gap tende a diminuir quando aumenta o número de recursos (bit quântico: qubit) de um processador quântico, exigindo dessa maneira variações lentas do Hamiltoniano para assim garantir uma dinâmica adiabática. Entre os candidatos para a sua implementação física, estão os qubits baseados em circuitos supercondutores os quais têm um grande potencial, por causa de seu alto controle e escalabilidade promissora. No entanto, quando esses qubits são implementados, eles têm uma fonte intrínseca de ruído devido a erros de fabricação, que não podem ser desprezados. Por isso, nesta tese nós estudamos como os efeitos causados pelas flutuações dos parâmetros físicos do qubit afetam o comportamento da fidelidade da computação, realizando com esse propósito a simulação da dinâmica de cadeias de spin pequenas desordenadas. A partir do análise exaustivo desse estúdio foi possível propor uma estratégia que permite aumentar a fidelidade considerando um sistema ruidoso. Por outro lado, motivados pelo interesse de obter critérios suficientes e necessários para satisfazer uma computação quântica adiabática e pelo fato que ainda não existe uma condição de adiabaticidade geral apesar de existir inúmeras propostas, nós apresentamos um novo critério que manifesta suficiência para sistemas mais gerais e finalmente apresentamos evidências de que tal condição seria um quantificador consistente. / Adiabatic quantum computation has its cornerstone in the adiabatic theorem, whose efficiency is traditionally related to the ratio of the Hamiltonian temporal variation that describes the system and the minimum gap between the ground state and the first excited state. Usually, this gap tends to decrease when the number of quantum resources (quantum bit: qubit) of a quantum processor increases, thus it requires slow variations of the Hamiltonian to ensure an adiabatic dynamic. Among the candidates for its physical implementation are the qubits superconducting circuit-based which have great potential because of their high control and promising scalability. However, when these qubits are implemented, they have an intrinsic source of noise due to manufacturing errors that can not be despised. Therefore, in this thesis we study how the effects caused by the fluctuations of the physical parameters of the qubit affect the behavior of the fidelity of the computation, accomplishing with this purpose the simulation of the dynamics of small disordered spin chains. From the exhaustive analysis of this studio, it was possible to propose a strategy that allows to increase the fidelity considering a noisy system. On the other hand, motivated by the interest of obtaining sufficient and necessary criteria to satisfy an adiabatic quantum computation and the fact that there is still no general adiabaticity condition despite there being numerous proposals, we present a new criterion that manifests sufficiency for more general systems and we finally presented evidence that such a condition would be a consistent quantifier.
76

Opto-phononic confinement in GaAs/AlAs-based resonators / Confinement opto-phononique au sein de résonateurs GaAs/AlAs

Lamberti, Fabrice-Roland 12 July 2018 (has links)
Ces travaux de thèse portent sur la conception et sur la caractérisation expérimentale de résonateurs opto-phononiques. Ces structures permettent le confinement simultané de modes optiques et de vibrations mécaniques de très haute fréquence (plusieurs dizaines jusqu’à plusieurs centaines de GHz). Cette étude a été effectuée sur des systèmes multicouches à l’échelle nanométrique, fabriqués à partir de matériaux semiconducteurs de type III-V. Ces derniers ont été caractérisés par des mesures de spectroscopie Raman de haute résolution. Grâce aux méthodes expérimentales et aux outils numériques développés, nous avons pu explorer de nouvelles stratégies de confinement pour des phonons acoustiques au sein de super-réseaux nanophononiques, à des fréquences de résonance de l’ordre de 350 GHz. En particulier, nous avons étudié les propriétés acoustiques de deux types de résonateurs planaires. Le premier est basé sur la modification adiabatique du diagramme de bande d’un cristal phononique unidimensionnel. Dans le deuxième système, nous utilisons les invariants topologiques caractérisant ces structures périodiques, afin de créer un état d’interface entre deux miroirs de Bragg phononiques. Nous nous sommes ensuite intéressés à l’étude de cavités opto-phononiques permettant le confinement tridimensionnel de la lumière et de vibrations mécaniques de haute fréquence. Nous avons mesuré par spectroscopie Raman les propriétés acoustiques de résonateurs phononiques planaires placés à l’intérieur de cavités optiques tridimensionnelles, de type micropiliers. Enfin, la dernière partie de cette thèse porte sur l’étude théorique des propriétés optomécaniques de micropiliers GaAs/AlAs. Nous avons effectué des simulations numériques par éléments finis, nous permettant d’expliquer les mécanismes de confinement tridimensionnel de modes acoustiques et optiques dans ces systèmes, et de calculer les principaux paramètres optomécaniques. Les résultats de cette étude démontrent que les micropilier GaAs/AlAs possèdent des caractéristiques prometteuses pour de futures expériences en optomécanique, telles que des fréquences de résonance acoustiques très élevées, de hauts facteurs de qualités mécaniques et optiques à température ambiante, ou encore de fortes valeurs pour les facteurs de couplage optomécaniques et pour le produit Q • f / The work carried out in this thesis addresses the conception and the experimental characterization of opto-phononic resonators. These structures enable the confinement of optical modes and mechanical vibrations at very high frequencies (from few tens up to few hundreds of GHz). This study has been carried out on multilayered nanometric systems, fabricated from III-V semiconductor materials. These nanophononic platforms have been characterized through high resolution Raman scattering measurements. The experimental methods and the numerical tools that we have developed in this thesis have allowed us to explore novel confinement strategies for acoustic phonons in acoustic superlattices, with resonance frequencies around 350 GHz. In particular, we have studied the acoustic properties of two nanophononic resonators. The first acoustic cavity proposed in this manuscript enables the confinement of mechanical vibrations by adiabatically changing the acoustic band-diagram of a one-dimensional phononic crystal. In the second system, we take advantage of the topological invariants characterizing one dimensional periodic structures, in order to create an interface state between two phononic distributed Bragg reflectors. We have then focused on the study of opto-phononic cavities allowing the simultaneous confinement of light and of high frequency mechanical vibrations. We have measured, by Raman scattering spectroscopy, the acoustic properties of planar nanophononic structures embedded in three-dimensional micropillar optical resonators. Finally, in the last sections of this manuscript, we investigate the optomechanical properties of GaAs/AlAs micropillar cavities. We have performed numerical simulations through the finite element method that allowed us to explain the three-dimensional confinement mechanisms of optical and mechanical modes in these systems, and to calculate the main optomechanical parameters. This work shows that GaAs/AlAs micropillars present very interesting properties for future optomechanical experiments, such as very high mechanical resonance frequencies, large optical and mechanical quality factors at room temperature, and high values for the vacuum optomechanical coupling factors and for the Q • f products
77

EVALUATION AND PREVENTION OF SPONTANEOUS COMBUSTION DURING HANDLING AND STORAGE OF COAL

Najarzadeh, Amir E. 01 January 2018 (has links)
Spontaneous combustion of coal has historically been a major problem for the coal industry, predominantly during storage and transportation. Various methods have been used in the laboratory for evaluating the propensity of different coal sources to self-heat. However, the heterogeneity of coal and the complexity of the system has resulted in inconsistencies and sometimes conflicting results as indicated by the findings reported in several publications. The primary objective of the current study was to build a laboratory scale apparatus that simulates the condition of a coal stockpile to evaluate the events leading to spontaneous combustion and develop potential remedies. As such, the influential factors can be identified with confidence, thereby providing an improved understanding of the spontaneous combustion. An adiabatic heating apparatus was designed and constructed which included instrumentation to closely monitor the oxidation process and the stages leading to spontaneous combustion under various conditions. The device was equipped with thermocouples which measured the temperature rise as a function of time leading to the determination of an index value that indicated the propensity of a given coal source to spontaneously combustion. The index was referred to as the R70 value which was measured as the temperature was increased during the period of rapid oxidation. The units for the index was degrees Celsius per hour. As such, a high index value reflected the likelihood of spontaneous combustion for a given coal source. To standardize the test procedure, a detailed three-level statistical experimental design was conducted involving three critical parameters, i.e., particle size, oxygen flow rate and the duration of the drying period prior to feeding oxygen to the system. Using empirical models describing the R70 value as a function of the parameter values developed from the test data, it was determined that R70 was sensitive to the sample particle size and drying time. A decrease in particle size and drying time significantly increased the R70 value while the oxygen rate did not have a significant impact over the range of values tested. Based on the results of the test program, a standard test procedure was established to evaluate various coal sources and identify chemicals that could be used to remediate the spontaneous combustion issue. Several sub-bituminous coal sources collected from the Powder River Basin were tested in the apparatus and found to be prone to spontaneous combustion as indicated by R70 values that approached 50oC per hour. Several chemicals were evaluated as a means of eliminating or slowing the spontaneous combustion process. These agents included anti-oxidants, binders and humectants. Organic binders were used to agglomerate the fine coal particles which limited surface area exposure. The effect significantly reduced the oxidation rate as indicated by a reduction in the R70 index from 44.07oC/hr to 5.71oC/hr. However, after entering the latent heat stage, the temperature increased rapidly at a rate of 27.58oC/hr. Humectants were evaluated which contained several hydrophilic groups, mainly hydroxyl groups, and thus have an affinity for water. As a result, when the coals were treated with humectant, the latent heat rate was reduced to 4.24oC/hr although the R70 remained relatively high. By using a combination of humectant and binder, the optimum result was obtained with an R70 value of 5.04oC/hr and a latent heat rate of 11.06oC/hr. These findings were successfully implemented into industrial practice for significantly delaying the spontaneous combustion event.
78

ENERGY-EFFICIENT AND SECURE HARDWARE FOR INTERNET OF THINGS (IoT) DEVICES

Selvakumaran, Dinesh Kumar 01 January 2018 (has links)
Internet of Things (IoT) is a network of devices that are connected through the Internet to exchange the data for intelligent applications. Though IoT devices provide several advantages to improve the quality of life, they also present challenges related to security. The security issues related to IoT devices include leakage of information through Differential Power Analysis (DPA) based side channel attacks, authentication, piracy, etc. DPA is a type of side-channel attack where the attacker monitors the power consumption of the device to guess the secret key stored in it. There are several countermeasures to overcome DPA attacks. However, most of the existing countermeasures consume high power which makes them not suitable to implement in power constraint devices. IoT devices are battery operated, hence it is important to investigate the methods to design energy-efficient and secure IoT devices not susceptible to DPA attacks. In this research, we have explored the usefulness of a novel computing platform called adiabatic logic, low-leakage FinFET devices and Magnetic Tunnel Junction (MTJ) Logic-in-Memory (LiM) architecture to design energy-efficient and DPA secure hardware. Further, we have also explored the usefulness of adiabatic logic in the design of energy-efficient and reliable Physically Unclonable Function (PUF) circuits to overcome the authentication and piracy issues in IoT devices. Adiabatic logic is a low-power circuit design technique to design energy-efficient hardware. Adiabatic logic has reduced dynamic switching energy loss due to the recycling of charge to the power clock. As the first contribution of this dissertation, we have proposed a novel DPA-resistant adiabatic logic family called Energy-Efficient Secure Positive Feedback Adiabatic Logic (EE-SPFAL). EE-SPFAL based circuits are energy-efficient compared to the conventional CMOS based design because of recycling the charge after every clock cycle. Further, EE-SPFAL based circuits consume uniform power irrespective of input data transition which makes them resilience against DPA attacks. Scaling of CMOS transistors have served the industry for more than 50 years in providing integrated circuits that are denser, and cheaper along with its high performance, and low power. However, scaling of the transistors leads to increase in leakage current. Increase in leakage current reduces the energy-efficiency of the computing circuits,and increases their vulnerability to DPA attack. Hence, it is important to investigate the crypto circuits in low leakage devices such as FinFET to make them energy-efficient and DPA resistant. In this dissertation, we have proposed a novel FinFET based Secure Adiabatic Logic (FinSAL) family. FinSAL based designs utilize the low-leakage FinFET device along with adiabatic logic principles to improve energy-efficiency along with its resistance against DPA attack. Recently, Magnetic Tunnel Junction (MTJ)/CMOS based Logic-in-Memory (LiM) circuits have been explored to design low-power non-volatile hardware. Some of the advantages of MTJ device include non-volatility, near-zero leakage power, high integration density and easy compatibility with CMOS devices. However, the differences in power consumption between the switching of MTJ devices increase the vulnerability of Differential Power Analysis (DPA) based side-channel attack. Further, the MTJ/CMOS hybrid logic circuits which require frequent switching of MTJs are not very energy-efficient due to the significant energy required to switch the MTJ devices. In the third contribution of this dissertation, we have investigated a novel approach of building cryptographic hardware in MTJ/CMOS circuits using Look-Up Table (LUT) based method where the data stored in MTJs are constant during the entire encryption/decryption operation. Currently, high supply voltage is required in both writing and sensing operations of hybrid MTJ/CMOS based LiM circuits which consumes a considerable amount of energy. In order to meet the power budget in low-power devices, it is important to investigate the novel design techniques to design ultra-low-power MTJ/CMOS circuits. In the fourth contribution of this dissertation, we have proposed a novel energy-efficient Secure MTJ/CMOS Logic (SMCL) family. The proposed SMCL logic family consumes uniform power irrespective of data transition in MTJ and more energy-efficient compared to the state-of-art MTJ/ CMOS designs by using charge sharing technique. The other important contribution of this dissertation is the design of reliable Physical Unclonable Function (PUF). Physically Unclonable Function (PUF) are circuits which are used to generate secret keys to avoid the piracy and device authentication problems. However, existing PUFs consume high power and they suffer from the problem of generating unreliable bits. This dissertation have addressed this issue in PUFs by designing a novel adiabatic logic based PUF. The time ramp voltages in adiabatic PUF is utilized to improve the reliability of the PUF along with its energy-efficiency. Reliability of the adiabatic logic based PUF proposed in this dissertation is tested through simulation based temperature variations and supply voltage variations.
79

Electron-lattice dynamics in π-conjugated systems

Hultell (Andersson), Magnus January 2008 (has links)
The work presented in this thesis concerns the dynamics in π-conjugated hydrocarbon systems. Due to the molecular bonding structure of these systems there exists a coupling between the electronic system and the phonons of the lattice. If this interaction, which is referred to as the electron-phonon (e-ph) coupling, is sufficiently strong it may cause externally introduced charge carriers to self-localize in a polarization cloud of lattice distortions. These quasi-particles are, if singly charged, termed polarons, the localization length of which, aside from the e-ph coupling strength, also depend upon the structural and energetic disorder of the system. In disordered systems localization is strong and transport is facilitated by nonadiabatic hopping of charge carriers from one localized state to the next, whereas in well-ordered systems, where extended states are formed, adiabatic transport models apply.Despite great academic efforts a unified model for charge transport in π-conjugated systems is still lacking and further investigations are necessary to uncover the basic physics at hand in these systems. The call for such efforts has been the main guidelines for the work presented in this thesis and are related to the topics of papers I-IV. In order to capture the coupled electron-lattice dynamics, we use a methodological approach where we obtain the time-dependence of the electronic degrees of freedom from the solutions to the time-dependent Schrödinger equation and determine the ionic motion in the evolving charge density distribution by simultaneously solving the lattice equation of motion within the potential field of the ions. The Hamiltonian used to describe the system is derived from an extension of the famous Su-Schrieffer-Heeger (SSH) model extended to three-dimensional systems.In papers I-III we explore the impact of phenylene ring torsion on delocalization and transport properties in poly(para-phenylene vinylene) (PPV). The physics that we are particularly interested in relates to the reduced electron transfer integral strength across the interconnection between the phenylene rings and the vinylene groups upon ring torsion. Keeping this in mind, we demonstrate in paper I the impact of static ring torsion on intrachain mobility and provide a detailed analysis of the influence of the potential barriers (due to consecutive ring torsion) on the nature of charge carrier propagation. In paper II we extend our initial approach to include also the dynamics of ring torsion. We show that without any externally applied electric field, this type of dynamics is the dominant property controlling intrachain propagation, but that when an external electric field is applied, charge carriers may traverse the potential barriers through a process that involves nonadiabatic effects and a temporary delocalization of the polaron state. Finally, in paper III we study the impact of the lattice dynamics on the electron localization properties in PPV and show that the phenylene ring torsion modes couples strongly to the electronic wave function which gives rise to electron localization at room temperature.In papers IV and V we focus on the dynamics of molecular crystals using a stack of pentacene molecules in the single crystal configuration as a model system, but study, in paper IV, the transport as a function of the intermolecular interaction strength, J. We observe a smooth transition from a nonadiabatic to an adiabatic polaron drift process over the regime 20<J<120 meV. For intermolecular interaction strengths above J≈120 meV the polaron is no longer stable and transport becomes band-like. In paper V, finally, we study the internal conversion processes in these systems, which is the dominant relaxation channel from higher lying states. This process involves the transfer of energy from the electronic system to the lattice. Our results show that this process is strongly nonadiabatic and that the relaxation time associated with large energy excitations is limited by transitions made between states of different bands. / I dagens samhälle är elektroniken ett allt viktigare och större inslag i vår vardag. Vi ser på TV, talar i mobiltelefoner, och arbetar på datorer. I hjärtat av denna teknologi finner vi diskreta komponenter och integrerade kretsar utformade främst för att styra strömmen av elektroner genom halvledande material. Traditionellt sett har kisel eller olika former av legeringar använts som det aktiva materialet i dessa komponenter och kretsar, men under de senaste 20 åren har såväl transistorer som solceller och lysdioder realiserats där det aktiva materialet är organiskt, d.v.s., kolbaserat.Vi befinner oss för tillfället mitt uppe i det kommersiella genombrottet för organisk elektronik. Redan idag säljs många MP3-spelare och mobiltelefoner med små skärmar där varje pixelelementen utgörs av organiska ljusemitterande dioder (OLEDs), men teknologin håller redan på att introduceras i mer storskaliga produkter som datorskärmar och TV-apparater som därigenom skulle kunna göras energieffektivare, tunnare, flexiblare och på sikt också billigare. Andra tekniska tillämpningsområden för organisk elektronik som förutspås en lysande framtid är RFID-märkning, organiska solceller, och elektronik tryckt på papper, men även smarta textiler och bioelektronik har stor utvecklingspotential.Den kanske största utmaningen kvarstår dock, att skapa elektroniska kretsar och komponenter uppbyggda kring enskilda molekyler, s.k. molekylär elektronik. Mycket snart närmar vi oss den fysikaliska gränsen för hur små komponenter som vi kan realisera med traditionella icke-organiska material som kisel och en stor drivkraft bakom forskningen på halvledande organiska material har varit just visionen om molekylär elektronik som inte är mer än några miljondelars milimeter stora. För detta ändamål krävs en mycket nogrann kontroll av tillverkningsprocesserna liksom en detaljförståelse för hur molekylerna leder ström och hur denna förmåga kan manipuleras för att realisera såväl traditionella som nya komponenter.I denna avhandling presenteras en översikt av den fysik som möjliggör ledningsförmåga hos särskilda klasser av organiska material, s.k. π-konjugerade system, samt de forskningsresultat som utgör mitt bidrag till denna disciplin. En av utmaningarna på området är den komplexitet som de organiska materialen erbjuder: laddningsprocesserna påverkas nämligen av en rad olika faktorer såsom laddningstäthet, temperatur, pålagd spänning, samt molekylernas former och inbördes struktur. I detta arbete har jag utifrån en vidareutveckling av existerande modeller genom numeriska datasimuleringar undersökt effekten av de senare tre faktorerna på elektronstrukturen, laddnigstransporten och energidissipation i denna klass av material. / Center of Organic Electronics (COE)
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Applications of Adiabatic Approximation to One- and Two-electron Phenomena in Strong Laser Fields

Bondar, Denys January 2010 (has links)
The adiabatic approximation is a natural approach for the description of phenomena induced by low frequency laser radiation because the ratio of the laser frequency to the characteristic frequency of an atom or a molecule is a small parameter. Since the main aim of this work is the study of ionization phenomena, the version of the adiabatic approximation that can account for the transition from a bound state to the continuum must be employed. Despite much work in this topic, a universally accepted adiabatic approach of bound-free transitions is lacking. Hence, based on Savichev's modified adiabatic approximation [Sov. Phys. JETP 73, 803 (1991)], we first of all derive the most convenient form of the adiabatic approximation for the problems at hand. Connections of the obtained result with the quasiclassical approximation and other previous investigations are discussed. Then, such an adiabatic approximation is applied to single-electron ionization and non-sequential double ionization of atoms in a strong low frequency laser field. The momentum distribution of photoelectrons induced by single-electron ionization is obtained analytically without any assumptions on the momentum of the electrons. Previous known results are derived as special cases of this general momentum distribution. The correlated momentum distribution of two-electrons due to non-sequential double ionization of atoms is calculated semi-analytically. We focus on the deeply quantum regime -- the below intensity threshold regime, where the energy of the active electron driven by the laser field is insufficient to collisionally ionize the parent ion, and the assistance of the laser field is required to create a doubly charged ion. A special attention is paid to the role of Coulomb interactions in the process. The signatures of electron-electron repulsion, electron-core attraction, and electron-laser interaction are identified. The results are compared with available experimental data. Two-electron correlated spectra of non-sequential double ionization below intensity threshold are known to exhibit back-to-back scattering of the electrons, viz., the anticorrelation of the electrons. Currently, the widely accepted interpretation of the anticorrelation is recollision-induced excitation of the ion plus subsequent field ionization of the second electron. We argue that there exists another mechanism, namely simultaneous electron emission, when the time of return of the rescattered electron is equal to the time of liberation of the bounded electron (the ion has no time for excitation), that can also explain the anticorrelation of the electrons in the deep below intensity threshold regime. Finally, we study single-electron molecular ionization. Based on the geometrical approach to tunnelling by P. D. Hislop and I. M. Sigal [Memoir. AMS 78, No. 399 (1989)], we introduce the concept of a leading tunnelling trajectory. It is then proven that leading tunnelling trajectories for single active electron models of molecular tunnelling ionization (i.e., theories where a molecular potential is modelled by a single-electron multi-centre potential) are linear in the case of short range interactions and ``almost'' linear in the case of long range interactions. The results are presented on both the formal and physically intuitive levels. Physical implications of the proven statements are discussed.

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