Nesta tese foi estudado um grupo de 28 compostos não-imidazólicos antagonistas do receptor H3 através de cálculos de orbitais moleculares utilizando os métodos de química quântica Austin Model 1, Hartree-Fock-Roothaan e Teoria do Funcional da Densidade com o objetivo de investigar possíveis relações entre descritores eletrônicos teóricos e as afinidades ligantes experimentais desses compostos (pKi). Observou-se nos resultados obtidos que as energias dos orbitais FERMOs (Frontier Effective-for-Reaction Molecular Orbitals) apresentam melhor correlação com os valores de pKi do que as energias dos orbitais de fronteira HOMO (Highest Occupied Molecular Orbital) e LUMO (Lowest Unoccupied Molecular Orbital). Além disso, verificou-se pelas análises de métodos multivariados PCA (Principal Componente Analysis) e HCA (Hierarchical Cluster Analysis) que um conjunto de quatro descritores foi capaz de separar os compostos em dois grupos distintos, o primeiro que apresenta valores de afinidades ligantes maiores e o segundo com menores valores de pKi. Esta separação foi possível com o uso dos seguintes descritores teóricos: energia do FERMO (εFERMO), carga derivada do potencial eletrostático no átomo de nitrogênio N1, índice de densidade eletrônica no átomo N1 (Σ(FERMO) ci2) e eletrofilicidade (ω\'). Estes descritores foram utilizados, posteriormente, para a construção de três equações de regressão pelo método PLS (Partial Least Squares). O melhor modelo de regressão gerou os seguintes parâmetros estatísticos Q2 = 0,88 e R2 = 0,927, obtidos com um conjunto treino e de validação externa de 23 e 5 moléculas, respectivamente. Logo após a avaliação da equação de regressão, juntamente com os valores dos descritores selecionados e outros não selecionados, foi sugerido que altos valores de energias dos FERMOs e de Σ(FERMO) ci2 em conjunto com baixos valores de eletrofilicidades e cargas extremamente negativas no átomo N1 são parâmetros relevantes para potencializar as afinidades ligantes de outros compostos a serem sintetizados, que apresentem estruturas químicas semelhantes às moléculas estudadas neste trabalho. Além disso, esses compostos podem ser considerados como doadores de elétrons e, logo, há uma grande probabilidade que tais moléculas interajam com o receptor histamínico H3 a partir de um processo de transferência de carga. / In this thesis, molecular orbital calculations were carried out on a set of 28 non-imidazole H3 antihistamine compounds using Austin Moldel 1, Hartree-Fock-Roothaan, and Density Functional Theory methods in order to investigate the possible relationships between electronic descriptors and binding affinity for H3 receptors (pKi). It was observed that the frontier effective-for-reaction molecular orbital (FERMO) energies were better correlated with pKi values than HOMO (Highest Occupied Molecular Orbital) and LUMO (Lowest Unoccupied Molecular Orbital) energy values. Exploratory data analysis through hierarchical cluster (HCA) and principal component analysis (PCA) showed a separation of the compounds into two sets by using four descriptors, one grouping the molecules with high pKi values, the other gathering low pKi value compounds. This separation was obtained with the use of the following descriptors: FERMO energies (εFERMO), charges derived from the electrostatic potential on the nitrogen atom (N1), electronic density indexes for FERMO on the N1 atom (Σ(FERMO) ci2), and electrophilicity (ω\'). These electronic descriptors were used to construct three quantitative structure-activity relationship (QSAR) models through the Partial Least Squares Method (PLS). The best model generated Q2 = 0.88 and R2 = 0.927 values obtained from a training set and external validation of 23 and 5 molecules, respectively. After the analysis of the PLS regression equation, the values for the selected electronic descriptors and other descriptors, it is suggested that high values of FERMO energies and of Σ(FERMO) ci2, together with low values of electrophilicity and pronounced negative charges on N1 appear as desirable properties for the conception of new molecules which might have high binding affinity. Moreover, these molecules can be classified as electron donating compounds and have a great probability of interacting through a charge transfer process with the biological receptor H3.

The merit of this graduation thesis is to get known with a moulding technology - non rewirable bond to understand principle and design one-purpose riveting machine. To show aknowligement and orientation in literature create a design analyze features and disadvantages types of constuction and be able to assure stability and safety long life of a head frame. Pick up and one another put together suitable working units and be able to interpret the results.

This thesis will present the effects of the orbital debris evolution in two key areas: the geosynchronous disposal orbit regime known as “graveyard” and the two geopotential wells found in 105◦ W and 75◦ E longitude bins. After developing a GEO specific orbit propagator for NASA Johnson Space Center’s Orbital Debris Of- fice, collisions were simulated throughout these regimes using a low velocity breakup model. This model considered the effects of perturbations particularly non-spherical Earth effects (specifically sectorial and zonal harmonics), lunar effects, third body effects and solar radiation pressure effects. The results show that CDPROP does well in simulating the presence of the Eastern and Western geopotential wells, as well as catching drifting GEO objects. It does not do as well in catching East-West trapped objects. Three collision test cases were then simulated in graveyard and the East and West geopotential wells.

Im Anlagenbau und der Energietechnik werden Rohrleitunen vornehmlich aus nichtrostenden Stählen hergestellt Hierbei hat sich das WIG-Orbitalschweißen als standardmäßiges Fügeverfahren etabliert. Es bietet hohe erreichbare Gütewerte der Fügestelle und eine gute Reproduzierbarkeit der Schweißergebnisse. Aufgrund der positiven Eigenschaften von Kupfer, besteht in einigen Anwendungsbereichen ein gesteigertes Interesse an der Substitution von Rohren aus nichtrostendem Stahl durch Kupferleitungen. Gegenwärtig werden dünnwandige Kupferrohre meist durch Pressfittings, Klemm- sowie Schneidringverschraubungen oder Löten gefügt. Wegen der hohen erreichbaren Gütewerte der Fügeverbindung, ist eine Anwendung des WIG-Orbitalschweißverfahrens auch für Kupferrohre wünschenswert. Ziel dieser Arbeit ist die Bewertung der Schweißversuche zur Etablierung des WIG-Orbitalschweißverfahrens für dünnwandige Kupferrohre. Dazu werden zunächst grundlegende Aussagen über den Rohrleitungswerkstoff Kupfer und das WIG-Orbitalschweißverfahren zusammengetragen. Anschließend werden der Aufbau und die Durchführung der Experimente beschrieben sowie eine Auswertung der Versuchsergebnisse vorgenommen. Die Prüfung der Schweißergebnisse erfolgt durch zerstörungsfreie und zerstörende Prüfverfahren. Soweit vorhanden, wird sich dabei an gebräuchlichen Normenwerken orientiert. Als Ergebnis der Versuche zeigt sich, dass eine sichere Durchschweißung mit einer guten Wurzelausbildung realisierbar ist. Jedoch sind die Schweißnähte sowohl innerlich, wie auch oberflächlich, anfällig für Hohlraumbildung. Innerlich ist eine gleichmäßige Verteilung von Poren, über den gesamten Rohrquerschnitt, zu beobachten. Oberflächlich konzentrieren sich die Unregelmäßigkeiten hauptsächlich auf das oberste Viertel der Schweißnaht, welches in der Rohrposition für Fallendschweißen gefügt wurde. Trotz der detektierten Unregelmäßigkeiten stellt das WIG-Orbitalschweißen ein vielversprechendes Fügeverfahren zum Verbinden dünnwandiger Kupferrohre dar. Bereits denkbare Anwendungen wären Rohre im Niederdruckbereich, welche permanent vom selben Medium durchströmt werden sowie Abgas- und Abwasserleitungen. Aus Korrosionsschutz- und Sicherheitsgründen wird jedoch von einer Durchströmung der Leitungen mit sauren oder toxischen Fluiden abgeraten.

Submitted by Biblioteca do Instituto de Física (bif@ndc.uff.br) on 2017-03-27T20:46:23Z No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Dissertação.pdf: 3142879 bytes, checksum: 86acc16510c6eb3acd7d645922238d47 (MD5) / Made available in DSpace on 2017-03-27T20:46:23Z (GMT). No. of bitstreams: 2 license_rdf: 0 bytes, checksum: d41d8cd98f00b204e9800998ecf8427e (MD5) Dissertação.pdf: 3142879 bytes, checksum: 86acc16510c6eb3acd7d645922238d47 (MD5) / Trabalhos anteriores já mostraram o dobramento do momento angular orbital de feixes após a geração de segundo harmônico em meios não lineares. Nesse trabalho pretendemos usar a polarização como parâmetro auxiliar para poder incidir em um cristal não linear dois feixes colineares com momentos angulares orbitais diferentes e obter na geração de seu segundo harmônico a soma de seus momentos angulares orbitais e veri car este resultado experimentalmente. / Previous work have already shown the orbital angular momentum doubling after second harmonic generation in non-linear media. In this work we intend to use the polarization as an auxiliary parameter to focus in a non-linear crystal two colinear beams with different orbital angular momentum and obtain in its second harmonic generation the sum of their orbital angular momentum and to verify it exeperimentally.

Cette thèse est une étude des propriétés structurales, magnétiques et électriques des composés RVO[indice inférieur 3] (R=Yb,Y,Ho et La). Les outils expérimentaux utilisés pour sonder ces propriétés sont la spectroscopie Raman, la magnétométrie et la spectroscopie infrarouge par transmittance. Ce travail a pour objectif d’observer l’évolution du réseau, des transitions électroniques 4[florin] et de l’aimantation macroscopique avec la température afin de mettre en évidence les différents ordres présents dans les oxydes RVO[indice inférieur 3]. L’importance de ce couplage pour la réfrigération magnétique est mise en valeur par une étude des propriétés magnétocaloriques du HoVO[indice inférieur 3].

International Telemetering Conference Proceedings / October 25-28, 1993 / Riviera Hotel and Convention Center, Las Vegas, Nevada / A data driven telemetry system is described that responds to the rapid nature in which experimental satellite telemetry content is changed during the development process. It also meets the needs of a diverse experiment in which the many phases of a mission may contain radically different types of telemetry data. The system emphasizes mechanisms for achieving high redundancy of critical data. A practical example of such an implementation, Brilliant Pebbles Flight Experiment Three (FE-3), is cited.

The chromatic polynomial of a graph, is a polynomial that when evaluated at a positive integer k, is the number of proper k colorings of the graph. We can then find the orbital chromatic polynomial of a graph and a group of automorphisms of the graph, which is a polynomial whose value at a positive integer k is the number of orbits of k-colorings of a graph when acted upon by the group. By considering the roots of the orbital chromatic and chromatic polynomials, the similarities and differences of these polynomials is studied. Specifically we work toward proving a conjecture concerning the gap between the real roots of the chromatic polynomial and the real roots of the orbital chromatic polynomial.

The electron microscope is an ideal tool to prepare an electron into a specified quantum state, entangle that state with states in a specimen of interest, and measure the electron final state to indirectly gain information about the specimen. There currently exist excellent technologies to prepare both momentum eigenstates (transmission electron microscopy) and position eigenstates (scanning transmission electron microscopy) in a narrow band of energy eigenstates. Similarly, measurement of the momentum and position final states is straightforward with post-specimen lenses and pixelated detectors. Measurement of final energy eigenstates is possible with magnetic electron energy loss spectrometers. In 2010 and 2011, several groups independently showed that it was straightforward to prepare electrons into orbital angular momentum eigenstates. This disseratation represents my contributions to the toolset we have to control these eigenstates: preparation, application (interaction with specimen states), and measurement. My collaborators and I showed that phase diffraction gratings efficiently produce electron orbital angular momentum eigenstates; that control of orbital angular momentum can be used to probe chirality and local magnetic fields; and that there are several routes toward efficient measurement.

O propósito deste trabalho e estudar o comportamento de um sistema Hamiltoniano que representa o problema elíptico dos três corpos, cujos movimentos médios são comensuráveis na razão p+1:p, onde p e um numero inteiro positivo. A Hamiltoniana do problema não e trivialmente integrável, devido a inclusão simultânea das ressonâncias do tipo excentricidade e inclinação; porem e possível obter duas Hamiltonianas integráveis, efetuando-se algumas considerações nos parâmetros que definem essas ressonâncias. A analise do problema não integrável será feita de maneira qualitativa, cujo enfoque será estudar as famílias de orbitas periódicas triviais, obtidas a partir de duas integrais primeiras do sistema. Serão analisadas, também, a estabilidade linear dessas famílias de orbitas periódicas. A aplicação da teoria sera feita para alguns pares de satélites de Saturno e para o par de planetas Netuno-Plutao, cujo sistema e o único a apresentar essa dupla ressonância. Esta aplicação visa determinar os valores das constantes de integração e estabelecer a localização destes pontos no plano das integrais primeiras. Será feita em seguida uma redução ao caso restrito, onde a massa de um dos corpos e negligenciavel.