Kyoto University (京都大学) / 0048 / 新制・課程博士 / 博士(工学) / 甲第14161号 / 工博第2995号 / 新制||工||1444(附属図書館) / 26467 / UT51-2008-N478 / 京都大学大学院工学研究科マイクロエンジニアリング専攻 / (主査)教授 立花 明知, 教授 榊 茂好, 教授 木村 健二 / 学位規則第4条第1項該当

This thesis presents i-PI, a new path integral molecular dynamics code designed to capture nuclear quantum effects in ab initio electronic structure calculations of condensed phase systems. This software has an implementation of estimators used to calculate a wide range of static and dynamical properties and of state-of-the-art techniques used to increase the computational efficiency of path integral simulations. i-PI has been designed in a highly modular fashion, to ensure that it is as simple as possible to develop and implement new algorithms to keep up with the research frontier, and so that users can take maximum advantage of the numerous electronic structure programs which are freely available without needing to rewrite large amounts of code. Among the functionality of the i-PI code is a novel integrator for constant pressure dynamics, which is used to investigate the properties of liquid water at 750 K and 10 GPa, and efficient estimators for the calculation of single particle momentum distri- butions, which are used to study the properties of solid and liquid ammonia. These show respectively that i-PI can be used to make predictions about systems which are both difficult to study experimentally and highly non-classical in nature, and that it can illustrate the relative advantages and disadvantages of different theoretical methods and their ability to reproduce experimental data.

The theme of this thesis is a "Testing of reflective systems for distance measuring." Within the work was created reflective device of aluminum sheet and reflective foil. This device was tested with another reflective device that operates on the same principle. The aim of this study was to test devices under different climatic conditions. Standard deviations of the measured values and the values of additive constants for each total station and reflective devices were evaluated. In conclusion, it was suggested the use of these devices in geodetic work under land adjustment.

abstract: This work implements three switched mode power amplifier topologies namely inverse class-D (CMCD), push-pull class-E and inverse push-pull class-E, in a GaN-on-Si process for medium power level (5-10W) femto/pico-cells base-station applications. The presented power amplifiers address practical implementation design constraints and explore the fundamental performance limitations of switched-mode power amplifiers for cellular band. The designs are analyzed and compared with respect to non-idealities like finite on-resistance, finite-Q of inductors, bond-wire effects, input signal duty cycle, and supply and component variations. These architectures are designed for non-constant envelope inputs in the form of digitally modulated signals such as RFPWM, which undergo duty cycle variation. After comparing the three topologies, this work concludes that the inverse push-pull class-E power amplifier shows lower efficiency degradation at reduced duty cycles. For GaN based discrete power amplifiers which have less drain capacitance compared to GaAs or CMOS and where the switch loss is dominated by wire-bonds, an inverse push-pull class-E gives highest output power at highest efficiency. Push-pull class-E can give efficiencies comparable to inverse push-pull class-E in presence of bondwires on tuning the Zero-Voltage Switching (ZVS) network components but at a lower output power. Current-Mode Class-D (CMCD) is affected most by the presence of bondwires and gives least output power and efficiency compared to other two topologies. For systems dominated by drain capacitance loss or which has no bondwires, the CMCD and push-pull class-E gives better output power than inverse push-pull class-E. However, CMCD is more suitable for high breakdown voltage process. / Dissertation/Thesis / Masters Thesis Electrical Engineering 2015

Les matériaux de structure pérovskite de formule générale ABO3 sont les ferroélectriques les plus étudiés pour leurs propriétés intéressantes dans de nombreuses applications technologiques. Cependant leurs propriétés sont directement reliées à la structure et sont fortement conditionnées par les transitions de phases qui dépendent de la température, de la composition chimique et de la pression. Dans le manuscrit de thèse, le comportement sous haute pression de deux matériaux pérovskite SrTi1-xZrxO3 (STZ) et KNb1-XTaXO3 (KNT) est étudié et différentes techniques de frittage pour améliorer la densité des céramiques et optimiser les propriétés ferroélectriques des céramiques K(Nb0.40Ta0.60)O3 et (KxNa1-x)Nb0.6Ta0.4O3 sont examinées.Des analyses sous hautes pressions par spectroscopie Raman et diffraction des rayons X des poudres de SrTi1-xZrxO3 (x= 0.3, 0.4, 0.5, 0.6, 0.7) et KNb1-XTaXO3 (x=0.4, 0.5, 0.6, 0.9) en enclume diamant ont été réalisées. Les spectres Raman montrent une augmentation des modes Raman avec la pression pour les poudres de STZ indiquant que la pression induit des transitions de phases vers des symétries plus basses de la maille dans ces composés.De plus, les expériences de spectroscopie Raman ont fait apparaître une décroissance des modes Raman lorsque la pression est augmentée, montrant bien que la pression induit des transitions de phases vers des structure plus symétriques. L'évolution du mode Raman principal pour les phases orthorhombique et quadratique a été suivi jusqu'à ce que la phase cubique apparaîsse, ce qui nous a permis de proposer un diagramme de phase pression-composition pour les composés KNT.Trois différentes techniques de frittage, utilisation d'additifs, frittage en deux paliers et SPS ont été étudiées pour les céramiques de K(Nb0.4Ta0.6)O3 et (KxNa1-x)Nb0.6Ta0.4O3 . La constante diélectrique et les pertes en fonction de la température des céramiques ont été améliorées par l'utilisation du KF comme additif de frittage et par le frittage en deux paliers. Les échantillons densifiés par SPS présentent une microstructure fine et possèdent les plus fortes densités. Ils ont les meilleurs propriétés ferroélectriques. Aucun changement significatif de la température de Curie ne semble être induit par le taux de Na, et on observe cependant une augmentation de la constante diélectrique et des propriétés ferroélectriques suivant le taux de Na. / Perovskite materials whose general chemical formula is ABO3 are one of the most study ferroelectrics due to the interesting properties that they have for technological applications. However, their properties are directly related to structural phase transitions that could depend of temperature, composition and pressure. In the studies presented here, we first examined the high-pressure behavior of two perovskite materials SrTi1-xZrxO3 (STZ) and KNb1-XTaXO3 (KNT), and we later continued to investigate different sintering techniques in order to improve the densification, dielectric and ferroelectric properties of K(Nb0.40Ta0.60)O3 and (KxNa1-x)Nb0.6Ta0.4O3 ceramics.High-pressure Raman scattering and X-ray diffraction investigations of SrTi1-xZrxO3 (x= 0.3, 0.4, 0.5, 0.6, 0.7) and KNb1-XTaXO3 (x=0.4, 0.5, 0.6, 0.9) powders were conducted in diamond anvil cells. Raman scattering experiments showed and increased of Raman modes with pressure for the STZ samples, which indicates that pressure induced phase transitions towards lower symmetry for these compounds.Moreover, high pressure Raman spectroscopy experiments showed a decrease of the Raman modes as the pressure was increased for the KNT samples, showing that pressure induced phase transitions towards higher symmetries. The evolution of the main Raman modes for the orthorhombic and tetragonal phases were followed until the cubic phase was reach, and allowed us to propose a pressure-composition phase diagram for the KNT compounds.Three different sintering techniques, sintered aids, two step sintering and spark plasma sintering, were used on K(Nb0.4Ta0.6)O3 and (KxNa1-x)Nb0.6Ta0.4O3 ceramics. The use of KF as sintered aid and the two step sintering method showed an improvement of the dielectric constant and dielectric losses of these samples. SPS samples presented a fine microstructure with the highest density and the best ferroelectric behavior. We did not detect any changes on the Curie temperature due the amount of Na but and increase of the dielectric constant and the ferroelectric properties was observed due to the amount of Na.

O presente estudo teve por objetivo obter a constante de Weber da percepção de comprimento de linha através de mediação tátil (bengala) e observar diferenças perceptuais quanto à capacidade visual dos participantes e do material utilizado na confecção dos mediadores táteis. Além disso, comparamos a disposição vertical e horizontal dos estímulos para verificar a ocorrência ou não das ilusões vertical-horizontal e radial-tangencial. Para isso, aplicamos o método dos estímulos constantes e uma escala de categoria em 90 participantes subdivididos em 3 grupos de acordo com a capacidade visual: deficientes visuais, videntes vendados e videntes. Os resultados mostraram que não houve diferença estatística entre os grupos, o tipo de material e a disposição espacial dos estímulos. Quando comparamos os resultados da constante de Weber para o tato mediado com a constante para o tato ativo, encontramos diferenças estatísticas na maioria das condições experimentais, revelando que o tato mediado é menos sensível que o tato ativo. Os resultados nos levam a concluir que ocorre perda de informação no tato mediado, com importantes implicações para os deficientes visuais que dependem de instrumentos para perceberem o ambiente. / The present study aimed to estimate the Weber\'s constant in perception of line length and to verify perceptual differences regarding participants\' visual capacity and the material used in canes. Furthermore, the vertical and horizontal position of stimuli were compared to verify the occurrence of the vertical-horizontal and the radial-tangential illusions. The method of constant stimuli and a category scale were applied to 90 participants divided into 3 groups: visually impaired, blindfolded, and sighted participants. The results showed no significant differences between groups, materials, or stimuli\'s positions. We also found that the Weber\'s constant values for mediated tactual perception were significantly higher than the constant value for active tactual perception for most conditions of the experiment. We concluded that tactual mediation implies in information loss in comparison with direct tactual perception, a fact that has important implications to individuals with visual impairment who depend on tools to better perceive the environment.

Submitted by Aelson Maciera (aelsoncm@terra.com.br) on 2018-01-30T18:05:32Z No. of bitstreams: 1 DissLGS.pdf: 2155036 bytes, checksum: 4c911a16fe73eab82ffa8f50ed502246 (MD5) / Approved for entry into archive by Ronildo Prado (bco.producao.intelectual@gmail.com) on 2018-01-31T13:06:35Z (GMT) No. of bitstreams: 1 DissLGS.pdf: 2155036 bytes, checksum: 4c911a16fe73eab82ffa8f50ed502246 (MD5) / Approved for entry into archive by Ronildo Prado (bco.producao.intelectual@gmail.com) on 2018-01-31T13:06:45Z (GMT) No. of bitstreams: 1 DissLGS.pdf: 2155036 bytes, checksum: 4c911a16fe73eab82ffa8f50ed502246 (MD5) / Made available in DSpace on 2018-01-31T13:10:04Z (GMT). No. of bitstreams: 1 DissLGS.pdf: 2155036 bytes, checksum: 4c911a16fe73eab82ffa8f50ed502246 (MD5) Previous issue date: 2017-03-13 / Não recebi financiamento / Agriculture is a very important economic activity in Brazil, and almost all cultures are grown directly on the soil. Thus, improve the knowledge of soil behavior is fundamental for the improvement of agricultural practices potentially harmful to the environment. The acric Oxisols are highly weathered soils, present in large and important productive productive regions of Brazil, and there are few studies using surface complexation models for description of ion adsorption processes in these soils. This work aimed at verifying the adequacy of the constant capacitance model in describing the adsorption of copper, cadmium, nickel and zinc in Latosols acric. This verification was done by analysing simulation residues and comparing surface potencial simuations with the values of PESN. All cations used are plant nutrients or important trace elements with respect to environmental contamination. In this work three soils were considered,Oxisol acric (LVwf), Oxisoil acric (LAw) and Eutric Kandiudalf (NVef). Measurements of their chemical (CEC, pH, Organic carbon, etc,), mineralogical (kaolinite and gibbsite) and physical (distribution of particle size and specific surface area) properties as well as adsorption, were obtained from literature. The adsorption envelope measurements collected in the literature were generally very consistent, and the cadmium and zinc measures are more behaved distribution in relation to other cations. Capacitance constant model were performed by a iterative computer program named FITQL. The constant capacitance model proved reasonably adequate to simulate the behavior of all the cations of the study. Simulations for nickel were relatively inconsistent regarding the experimental measurements. In most cases it was not possible to make appropriate distinctions between measurements and simulations for surface and depth, between the three concentrations of supporting electrolyte. All simulations of waste presented well-defined structure, unlike that normally expected. This may occur mainly due to methodological errors or errors inherent to the model, however, examples were not found in the literature regarding the waste generated by the simulation model for a proper comparison. / No Brasil a agricultura é uma atividade econômica muito relevante, sendo que quase todas as culturas são cultivadas diretamente sobre os solos. Assim, compreender melhor o comportamento dos solos é fundamental para o aperfeiçoamento de práticas agrícolas potencialmente danosas ao ambiente. Os Latossolos ácricos são solos muito intemperizados, presentes em extensas regiões produtivas do Brasil, sendo escassos os estudos que utilizam modelos de complexação de superfície para descrição dos processos de adsorção de íons nestes solos. O objetivo do trabalho foi verificar a adequação do modelo de capacitância constante na descrição da adsorção de cátions cobre, cádmio, níquel e zinco em Latossolos ácricos. A adequação foi verificada através dos resíduos produzidos pelas simulações e através da comparação das simulações de potencial de carga superficial com os valores de ponto de efeito salino nulo (PESN). Todos os cátions utilizados são nutrientes das plantas ou elementos traço importantes com relação a contaminação do meio ambiente. Neste trabalho três solos foram considerados, Latossolo Vermelho distroférrico ácrico (LVwf), Latossolo Amarelo ácrico (LAw) e Nitossolo Vermelho eutroférrico (NVef). Medidas de seus atributos químicos (CTC, pH em água e em solução de KCl 0; 1 molL1, carbono orgânico etc), mineralógicos (caulinita e gibbsita) e físicos (distribuição do tamanho das partículas e superfície específica), assim como envelopes de adsorção para os cátions, foram obtidas na literatura. As medidas de envelope de adsorção coletadas na literatura foram, em geral, muito consistentes, sendo que as medidas de cádmio e zinco apresentam distribuição mais uniforme que as medidas dos demais cátions. As simulações do modelo de capacitância constante foram realizadas com um programa de computador iterativo chamado FITQL. O modelo de capacitância constante se mostrou razoavelmente adequado para simular o comportamento de todos os cátions do estudo. As simulações realizadas para o níquel foram relativamente inconsistentes em relação as medidas experimentais. Na maior parte dos casos não foi possível fazer distinções adequadas entre as medidas e as simulações realizadas para superfície e profundidade, ou entre as três concentrações do eletrólito suporte. Todos os resíduos das simulações apresentaram estrutura bem definida, ao contrário do que normalmente se espera. Isto pode ocorrer, principalmente, devido a erros metodológicos ou erros inerentes ao próprio modelo, entretanto, não foram encontrados exemplos na literatura a respeito dos resíduos das simulações geradas pelo modelo para uma comparação adequada.

Submitted by Vasti Diniz (vastijpa@hotmail.com) on 2017-09-13T13:50:59Z No. of bitstreams: 1 arquivototal.pdf: 2320909 bytes, checksum: 25cc6b6504385f6f69412717c2952be1 (MD5) / Made available in DSpace on 2017-09-13T13:50:59Z (GMT). No. of bitstreams: 1 arquivototal.pdf: 2320909 bytes, checksum: 25cc6b6504385f6f69412717c2952be1 (MD5) Previous issue date: 2016-07-29 / We considered the discrete approach to Newtonian cosmology presented by Ellis and Gibbons in a recent paper, and generalize this to the continuum limit. The results are obtained using the Newton's laws for particles interacting gravitationally, which are moving homothetically, with with their comoving positions constituting a central configuration. It requines no use of the fluid mechanics, but just a correspondence between the quantities which appear in the approach of Ellis and Gibbons and their generalizations for a system with high density, but with a finite number of particles. The solutions of the equation for the scale factor are presented, taking into account the presence of a term associated with the cosmological cons­tant. We briefly present the relativistic cosmology and compare with Newtonian cosmology. / Consideramos a formulagao discreta da cosmologia Newtoniana adotada por Ellis e Gibbons, em artigo recente, e fazemos uma generalizagao para o limite do continuo. Os resultados sao obtidos com o use das leis de Newton para particulas que interagem gravitacionalmente, que se movem homoteticamente, com suas coordenadas comOveis constituindo-se uma con­figuragao central. Nao foi necessario o use da mecanica dos fluidos, mas tao somente, uma correspondencia direta entre as grandezas discretas da formulagao de Ellis e Gibbons e suas generalizagoes para um sistema muito denso, com um nilmero finito de particulas. Sao apresentadas solugoes da equagao para o fator de escala, considerando a presenga do termo associado a constante cosmolOgica. E feita uma breve apresentagao da cosmologia Einstei­niana e uma comparagao com a cosmologia Newtoniana.

Submitted by Ingrid Bernardes Santana Martins (ingridmartins@sjrp.unesp.br) on 2016-09-13T16:35:56Z No. of bitstreams: 1 martins_ibs_mestrado.pdf: 6028551 bytes, checksum: ec7b5156fa37647e00f034cc5488d54e (MD5) / Approved for entry into archive by Felipe Augusto Arakaki (arakaki@reitoria.unesp.br) on 2016-09-16T21:15:07Z (GMT) No. of bitstreams: 1 martins_ibs_me_sjrp.pdf: 6028551 bytes, checksum: ec7b5156fa37647e00f034cc5488d54e (MD5) / Made available in DSpace on 2016-09-16T21:15:07Z (GMT). No. of bitstreams: 1 martins_ibs_me_sjrp.pdf: 6028551 bytes, checksum: ec7b5156fa37647e00f034cc5488d54e (MD5) Previous issue date: 2016-08-17 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Diversos processos biológicos envolvendo proteínas são mediados por alterações de pH. Infecção de células por vírus, catálise enzimática, associação de ligantes e a solubilidade de compostos são exemplos de tais processos. Assim, investigar o comportamento das cargas dos grupos ionizáveis de proteínas em função de mudanças no pH é de grande interesse. Simulações de Dinâmica Molecular são amplamente utilizadas para estudo dos mais diversos sistemas biológicos devido à confiabilidade de seus resultados. No entanto, elas não se mostram eficientes para a descrição de sistemas sensíveis a variações de pH pois os graus de ionização precisariam variar ao longo da simulação. Esse estado é definido na modelagem do sistema com base no pKa desses grupos isolados e no pH da solução. Isso representa uma limitação severa, pois processos que são modulados pela mudança na protonação não podem ser observados, de modo que uma abordagem mais realista é executar simulações em que o estado de protonação dos componentes do sistema possam variar com o tempo. Neste trabalho é desenvolvido um sistema computacional que acopla Dinâmica Molecular comum, executada com o pacote GROMACS, a um algoritmo que modifica o estado de protonação dos resíduos ionizáveis do sistema em intervalos de tempo regulares utilizando o método Monte Carlo com o critério de Metrópolis. Objetivando-se testar o método desenvolvido, foram realizadas Simulações de Dinâmica Molecular a pH Constante de um pepídeo composto majoritariamente de alaninas e cujo único grupo ionizável é um ácido glutâmico em diferentes pHs, com a finalidade de obter a curva de titulação desse peptídeo e então compará-la com a curva de titulação do ácido glutâmico isolado. / Several biological processes involving proteins are mediated by pH changes. Virus infection of cells, enzymatic catalysis, association of ligands and compounds solubility are examples of such processes. Therefore, invetigation of the titration residues charges in proteins in function of pH changes is very concernment. Molecular Dynamics simulations are widely used to study the most diverse biological systems due to the reliability of its results. However, they are not efficient to describe systems that are sensitive to pH changes because the protonation state needs to vary throughout the simulation. This state is defined in the system modeling based on the pKa of these isolated groups and solution pH. This is a severe limitation as processes that are modulated by the change in the protonation can not be observed, so that a more realistic approach is to run simulations where the protonation state of the system components may vary with time. In this work a computer system that couples common Molecular Dynamics, performed with GROMACS, and an algorithm that changes the protonation state of titratable residues of the system at regular time intervals by using Monte Carlo - Metropolis is developed. In order to test the developed method, Molecular Dynamics Simulations by Constant pH of a peptide consisting of mostly alanines whose only titratable group is a glutamic acid was made in different pHs in order to obtain the titration curve of this peptide and then compare it with the titration curve of isolated glutamic acid.

A evolução do potencial de superfície de amostras dielétricas é calculada através da resolução de modelos teóricos pelo método numérico de diferenças finitas. São considerados os fenômenos de polarização elétrica, condutividade intrínseca, injeção de carga espacial, dissociação iônica no volume da amostra e difusão de moléculas, através da superfície da amostra, as quais podem se dissociar no volume. A subida do potencial de superfície é calculada para cada caso e também são discutidas as situações nas quais se consideram a ocorrência de dois fenômenos. Procura-se, com a ajuda dos modelos desenvolvidos, interpretar o comportamento geral da subida do potencial em função do tempo para amostras ferroelétricas (polímero PVDF-beta e copolímero P(VDF-TrFE)) e amostras não ferroelétricas (polímero PVDF-alfa). / The finite-difference method has been employed for the determination of the surface potencial buildup of dielectric samples. In the models several processes have been considered such as the electric polarization, intrinsic conductivity, space charge injection, ionic dissociation and diffusion of molecules which dissociates in the sample bulk. The surface potential has been determined for each case considering two different phenomena. The models developed throughout the work are used for interpreting surface potential buildup curves of ferroelectric materials (PVDF-beta and P(VDF-TrFE) copolymers) and also of non-ferroelectric PVDF-alfa samples.