In scientific computing, it is very common to visualize the approximate solution obtained by a numerical PDE solver by drawing surface or contour plots of all or some components of the associated approximate solutions. These plots are used to investigate the behavior of the solution and to display important properties or characteristics of the approximate solutions. In this thesis, we consider techniques for drawing such contour plots for the solution of two and three dimensional PDEs. We first present three fast contouring algorithms in two dimensions over an underlying unstructured mesh. Unlike standard contouring algorithms, our algorithms do not require a fine structured approximation. We assume that the underlying PDE solver generates approximations at some scattered data points in the domain of interest. We then generate a piecewise cubic polynomial interpolant (PCI) which approximates the solution of a PDE at off-mesh points based on the DEI (Differential Equation Interpolant) approach. The DEI approach assumes that accurate approximations to the solution and first-order derivatives exist at a set of discrete mesh points. The extra information required to uniquely define the associated piecewise polynomial is determined based on almost satisfying the PDE at a set of collocation points. In the process of generating contour plots, the PCI is used whenever we need an accurate approximation at a point inside the domain. The direct extension of the both DEI-based interpolant and the contouring algorithm to three dimensions is also investigated. The use of the DEI-based interpolant we introduce for visualization can also be used to develop effective Adaptive Mesh Refinement (AMR) techniques and global error estimates. In particular, we introduce and investigate four AMR techniques along with a hybrid mesh refinement technique. Our interest is in investigating how well such a `generic' mesh selection strategy, based on properties of the problem alone, can perform compared with a special-purpose strategy that is designed for a specific PDE method. We also introduce an \`{a} posteriori global error estimator by introducing the solution of a companion PDE defined in terms of the associated PCI.

A novel parallel block-based anisotropic adaptive mesh refinement (AMR) technique for multi-block body-fitted grids is proposed and described. Rather than adopting the more usual isotropic approach to mesh refinement, an anisotropic refinement procedure is proposed which allows refinement of grid blocks in each coordinate direction in an independent fashion. This allows for more efficient and accurate treatment of narrow layers and/or discontinuities which occur, for example, in the boundary and mixing layers of viscous flows, and in regions of strong non-linear wave interactions with shocks. The anisotropic AMR technique is implemented within an existing finite-volume framework, which encompasses both explicit and implicit solution methods, and is capable of performing calculations with second- and higher-order spatial accuracy. To clearly demonstrate the feasibility of the proposed technique, it is applied to the unsteady and steady-state solutions of both the advection diffusion equation, as well as the Euler equations, in two space dimensions.

Microstructure refinement was observed in the fusion zone of AZ31 magnesium (Mg) alloy resistance spot welds when an inoculant was added, either Ti, Al8Mn5, or Mn. The dependence of inoculant potency on the lattice disregistry between inoculants and matrix, and on the liquid cooling rate was studied. Microstructural characterization was performed via optical microscopy, scanning electron microscopy (SEM), and transmission electron microscopy (TEM). Thin foils containing the interface of the inoculant particles and Mg matrix were prepared using a focused ion beam (FIB) technique. Columnar dendritic structures in the vicinity of the fusion boundary and equiaxed dendritic structures in the central area were observed in the fusion zone of welds in the SA and SB AZ31Mg alloys from different suppliers. However, the columnar dendritic zone (CDZ) was well restricted, and the width of the CDZ and the diameters of equiaxed dendrites were much smaller in the SA alloy than those in the SB alloy due to the earlier columnar-equiaxed-transition (CET) in the SA alloy. The refined microstructure in the fusion zone of the SA alloy welds is attributed to the pre-existence of the larger Al8Mn5 particles of 4-10 microns in length in the SA alloy which act as an inoculant for alpha-Mg heterogeneous nucleation. Fatigue life and dislocation substructure were compared between the SA and SB welds. The SA welds with the refined microstructure displayed an enhanced fatigue resistance compared to the SB welds, when the interfacial failure took place across the fusion zone. The increased number and dispersion of slip systems in the fine-grained SA welds contributed to the improvement of fatigue life. The well-developed columnar dendritic grains were successfully restricted and the coarse equiaxed dendritic grains were efficiently refined by intentionally adding Ti or Mn inoculant particles into the as-received SB alloy welds. The Ti and Mn particles of about 8μm diameter were observed to promote the nucleation of alpha-Mg grains during welding. TEM examinations showed the existence of local orientation relationships between the respective inoculants Ti, Mn, and Al8Mn5 with the Mg matrix. The further lattice matching was observed between the Al8Mn5 particles and Mg. The diameter of the added inoculant should be larger than 1.8 microns to make it a potent inoculant based on the thermodynamic calculation. Microstructural examinations of samples with different inoculant additions and under different cooling rates showed that the inoculant potency was high for the Ti inoculant, medium for the Al8Mn5, but low for the Mn, when the cooling rate was low. This order in the decrease of grain refinement efficiency is inversely proportional with the order of crystallographic lattice disregistry between inoculants and matrix, which is calculated based on a crystallographic matching model. This implies that the lattice disregistry determines the potency of inoculants at the low cooling rates. In comparison, the lattice disregistry did not influence the heterogeneous nucleation, when the cooling rate was high. It could be inferred that an extremely high cooling rate produces a large supercooling, and provides a sufficient driving force for heterogeneous nucleation.

The goal of the following thesis research was to develop a systematic approach for the refinement of low-resolution protein models, as a part of the protein structure prediction procedure. Significant progress has been made in the field of protein structure prediction and the contemporary methods are able to assemble correct topology for a large fraction of protein domains. But such approximate models are often not detailed enough for some important applications, including studies of reaction mechanisms, functional annotation, drug design or virtual ligand screening. The development of a method that could bring those structures closer to the native is then of great importance. The minimal requirements for a potential that can refine protein structures is the existence of a correlation between the energy with native similarity and the scoring of the native structure as being lowest in energy. Extensive tests of the contemporary all-atom physics-based force fields were conducted to assess their applicability for refinement. The tests revealed flatness of such potentials and enabled the identification of the key problems in the current approaches. Guided by these results, the optimization of the AMBER (ff03) force field was performed that aimed at creating a funnel shape of the potential, with the native structure at the global minimum. Such shape should facilitate the conformational search during refinement and drive it towards the native conformation. Adjusting the relative weights of particular energy components, and adding an explicit hydrogen bond potential significantly improved the average correlation coefficient of the energy with native similarity (from 0.25 for the original ff03 potential to 0.65 for the optimized force field). The fraction of proteins for which the native structure had lowest energy increased from 0.22 to 0.90. The new, optimized potential was subsequently used to refine protein models of various native-similarity. The test employed 47 proteins and 100 decoy structures per protein. When the lowest energy structure from each trajectory was compared with the starting decoy, we observed structural improvement for 70% of the models on average. Such an unprecedented result of a systematic refinement is extremely promising in the context of high-resolution structure prediction.

Made available in DSpace on 2014-06-11T19:35:45Z (GMT). No. of bitstreams: 0 Previous issue date: 2011-03-11Bitstream added on 2014-06-13T19:46:44Z : No. of bitstreams: 1 santos_cm_dr_bauru.pdf: 6826027 bytes, checksum: 1ad686f4be17bb277f0631a83afd94f0 (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Nesse trabalho foi realizado o processo de síntese, e a caracterização estrutural e magnética de compostos HoMn1-x(Ni, Co)xO3 de estrutura perovskita. As sínteses das amostras foram realizadas por meio do método dos precursores poliméricos modificado. Após a síntese e a remoção do solvente, a resina polimérica formada foi tratada em 350ºC/4h para a remoção dos constituintes orgânicos, seguida de tratamentos térmicos em 500ºC/4h e 900ºC/20h para obtenção da fase cristalina. Para a caracterização estrutural foi utilizada a linha D10B-XPD do Laboratório Naiconal de Luz Síncrotron (LNLS), onde comprimentos de onda de raios X abaixo da borda de absorção do cobalto, do maganês e do níquel, foram utilizados. A formação das fases HoNi0.50Mn0.50O3, HoCo0.50O3 e HoNi0.25Co0.25Mn0.50O3, foram observadas pelas técnica da difração de raios X. Com o método de refinamento Reitveld para a amostra HoNi0.25Co0.25Mn0.50O3, foi determinado que o cobalto e o níquel apresentaram ocupações similares, no topo e na base da cela unitária, enquanto que o manganês ocupou preferencialmente o plano 002. A resposta magnética das amostras foi estudada através de curvas de magnetização em função da temperatura, e do campo magnético aplicado. As curvas ZFC demonstraram uma resposta paramagnética associada ao momento magnético do hólmio, além da coexistência de ferromagnetismo, antiferromagnetismos e ferrimagnetismo, devido às sub-redes formadas pelos metais de transição. As curvas FC evidenciaram o fenômeno da inversão de spin, associado à interação entre as sub-redes formadas pelos metais de transição com a sub-rede formada pela terra-rara, considerando um mecanismo de interação de troca antiferromagnética / In this work was accomplished the syntheis process and structural and magnetic characterization of HoMn1-x(NiCo)xO3 compounds of pervskites structure. The sample synthesis were performed through modified polymeric precursos method. After synthesis and solvent removal, the polymer resin formed was treated at 350ºC/4h for organic constituents removal, followed by heating treatment at 500ºC/4h and 900ºC/20h to obtain the crystalline phase. For structural characterization, it was used D10B-XPD beam line of Laboratório Nacional de Luz Síncrotron (LNLS), where X-rays wavelengths below cobalt, manganeses and nickel absorption edge, were used. The formation of HoNi0.50Mn0.50O3, HoCo0.50O3 e HoNi0.25Co0.25Mn0.50O3 phases were observed by X-ray diffraction technique. By Rietveld refinement method for sample HoNi0.25Co0.25Mn0.50O3, it was determined that cobalt and nickel had similar occupations at the top and bottom of unit cell, while the manganeses preferentially occupied plan 002. The magnetic response of samples was studied through magnetization curves according to the temperature function and the applied magnetic field. The ZFC curves showed a paramagnetic response associated to holmium magnetic moment, and ferromagnetism, antiferromagnetism and ferrimagnetism coexistence, due to sublattices formed by transition metals. The FC curves evidenced the spin reversal phenomenon, associated to the interaction between the sublattice formed bu transition metals with sublattices formed by rare-earth, considering a mechanism of antiferromagnetic exchange interaction

In a dynamically monitored environment the analyst team need timely and accurate information to conduct proactive action over complex situations. Typically, there are thousands of reported activities in a real time operation, therefore steps are taken to direct the analyst’s attention to the most important activity. The data fusion community have introduced the information fusion model, with multiple situational assessments. Each process lends itself to ranking the most important activities into a predetermined order. Unfortunately, the capability of a real time system can be hindered by the knowledge limitation problem, particularly when the underlying system is processing multiple sensor information. Consequently, the situational awareness domains may not rank the identified situation as perfect, as desired by the decision-making resources. This thesis presents advanced research carried out to evaluate the ranking capability of information from the situational awareness domains: perception, comprehension and projection. The Ranking Capability Score (RCS) has been designed for evaluating the prioritisation process. The enhanced (RCS) has been designed for addressing the knowledge representation problem in the user system relation under a situational assessment where the proposed number of tracking activities are dynamically shifted. Finally, the Scheduling Capability Score was designed for evaluating the scheduling capability of the situational awareness system. The proposed performance metrics have been successful in fulfilling their objectives. Furthermore, they have been validated and evaluated using an analytical approach, through conducting a rigorous analysis of the prioritisation and scheduling processes, despite any constraints related to a domain-specific configuration.

OLIVEIRA, Henrique Viana. Refinamento de Consultas em Lógicas de Descrição Utilizando Teoria dos Rough Sets. 2012. 111 f. : Dissertação (mestrado) - Universidade Federal do Ceará, Centro de Ciências, Departamento de Computação, Fortaleza-CE, 2012. / Submitted by guaracy araujo (guaraa3355@gmail.com) on 2016-07-01T17:23:02Z No. of bitstreams: 1 2012_dis_hvoliveira.pdf: 789598 bytes, checksum: d75ef093adc56cc930f52c1e486ead5a (MD5) / Approved for entry into archive by guaracy araujo (guaraa3355@gmail.com) on 2016-07-01T17:23:47Z (GMT) No. of bitstreams: 1 2012_dis_hvoliveira.pdf: 789598 bytes, checksum: d75ef093adc56cc930f52c1e486ead5a (MD5) / Made available in DSpace on 2016-07-01T17:23:47Z (GMT). No. of bitstreams: 1 2012_dis_hvoliveira.pdf: 789598 bytes, checksum: d75ef093adc56cc930f52c1e486ead5a (MD5) Previous issue date: 2012 / Query Refinement consists of methods that modify the terms of a consult aiming the change of its result obtained previously. Refinements can be done of several ways and different approaches can be applied to it. This work proposes to apply methods of Query Refinement based on Rough Set theory, using it as an alternative for the refinement problem. The proposed methods will be grounded in the languages of Description Logics, which are commonly used on problems involving knowledge bases or ontologies representation. Two extensions of Description Logics with the Rough Set theory are introduced in this dissertation. We will prove the complexity of satisfiability of these logics, as well as the complexities of the query refinement methods applied to these logics. Finally, we will show quality measures which will aid to choose the results of the refinements obtained. / Refinamento de consulta consiste de técnicas que modificam os termos de uma consulta com o objetivo de alterar os resultados obtidos inicialmente. Para a realização de tal fim, diversas abordagens podem ser aplicadas e diferentes tipos de refinamentos podem ser considerados. Este trabalho propõe aplicar a teoria dos Rough Sets como uma nova alternativa de solução para o problema. Através das noções presentes nessa teoria, iremos desenvolver técnicas que serão aplicadas nas linguagens de Lógicas de Descrição, que são comumente utilizadas em problemas de representação de bases de conhecimento ou ontologias. Além disso, introduziremos duas extensões de Lógicas de Descrição capazes de representar as operações da teoria dos Rough Sets. Provaremos os resultados de complexidade de decisão dessas duas lógicas, assim como os resultados de complexidade das técnicas de refinamentos desenvolvidas. Por fim, mostraremos métricas de qualidade que poderão ser usadas para melhorar o resultado dos refinamentos obtidos.

Les systèmes critiques dépendent du fait que leurs composants logiciels fournissent des services aux comportements corrects (c'est-à-dire satisfaisant leurs exigences). De plus, dans de nombreux cas, ces systèmes doivent être adaptés ou reconfigurés en cas de pannes ou quand des évolutions d'exigences ou de qualité de service se produisent. Quand ces évolutions peuvent être capturées au niveau logiciel, il devient possible de les traiter en utilisant la notion de substitution. En effet, le composant logiciel du système source peut être substitué par un autre composant logiciel pour construire un nouveau système cible. Dans le cas de systèmes critiques, cette opération impose que le nouveau système cible se comporte correctement en préservant, autant que possible, les propriétés de sécurité et de sûreté du système source pendant et après l'opération de substitution. Dans cette thèse, les systèmes étudiés sont modélisés par des systèmes états-transitions. Pour modéliser la substitution de systèmes, la méthode Event-B a été choisie car elle est adaptée à la modélisation de systèmes états-transitions et permet de bénéficier des avantages du raffinement, de la preuve et de la disponibilité d'un outil puissant avec la plate-forme Rodin.Cette thèse fournit un modèle générique pour la substitution de systèmes qui inclut différentes situations comme le démarrage à froid et le démarrage à chaud, mais aussi la possibilité de dégradation ou d'extension de systèmes ou de substitution équivalente. Cette approche est d'abord utilisée pour formaliser la substitution dans le cas de systèmes discrets appliqués à la compensation de Services Web. Elle permet de modéliser la compensation correcte. Par la suite, cette approche est mise en œuvre dans le cas des systèmes caractérisés par des comportements continus comme les systèmes hybrides. Pour modéliser des comportements continus avec Event-B, le plug-in Theory pour Rodin est examiné et s'avère performant pour modéliser des systèmes hybrides. Cela nous permet de proposer un mécanisme de substitution correct pour des systèmes avec des comportements continus. L'exigence de sûreté devient alors le maintien de la sortie du système dans une enveloppe de sûreté. Pour finir, l'approche proposée est généralisée, permettant la dérivation des modèles précédemment définis pour la compensation de Services Web par le raffinement et la réutilisation de preuves entre des modèles de systèmes. / Safety-critical systems depend on the fact that their software components provide services that behave correctly (i.e. satisfy their requirements). Additionally, in many cases, these systems have to be adapted or reconfigured in case of failures or when changes in requirements or in quality of service occur. When these changes appear at the software level, they can be handled by the notion of substitution. Indeed, the software component of the source system can be substituted by another software component to build a new target system. In the case of safety-critical systems, it is mandatory that this operation enforces that the new target system behaves correctly by preserving the safety properties of the source system during and after the substitution operation.In this thesis, the studied systems are modeled as state-transition systems. In order to model system substitution, the Event-B method has been selected as it is well suited to model such state-transition systems and it provides the benefits of refinement, proof and the availability of a strong tooling with the Rodin Platform.This thesis provides a generic model for system substitution that entails different situations like cold start and warm start as well as the possibility of system degradation, upgrade or equivalence substitutions. This proposal is first used to formalize substitution in the case of discrete systems applied to web services compensation and allowed modeling correct compensation. Then, it is also used for systems characterized by continuous behaviors like hybrid systems. To model continuous behaviors with Event-B, the Theory plugin for Rodin is investigated and proved successful for modeling hybrid systems. Afterwards, a correct substitution mechanism for systems with continuous behaviors is proposed. A safety envelope for the output of the system is taken as the safety requirement. Finally, the proposed approach is generalized, enabling the derivation of the previously defined models for web services compensation through refinement, and the reuse of proofs across system models.

No description available.

Submitted by Aelson Maciera (aelsoncm@terra.com.br) on 2017-04-18T17:39:37Z No. of bitstreams: 1 TeseJRMH.pdf: 6415770 bytes, checksum: 1bdc924884c63f0003dce6138a5d2b07 (MD5) / Approved for entry into archive by Ronildo Prado (ronisp@ufscar.br) on 2017-04-24T13:21:46Z (GMT) No. of bitstreams: 1 TeseJRMH.pdf: 6415770 bytes, checksum: 1bdc924884c63f0003dce6138a5d2b07 (MD5) / Approved for entry into archive by Ronildo Prado (ronisp@ufscar.br) on 2017-04-24T13:21:54Z (GMT) No. of bitstreams: 1 TeseJRMH.pdf: 6415770 bytes, checksum: 1bdc924884c63f0003dce6138a5d2b07 (MD5) / Made available in DSpace on 2017-04-24T13:51:09Z (GMT). No. of bitstreams: 1 TeseJRMH.pdf: 6415770 bytes, checksum: 1bdc924884c63f0003dce6138a5d2b07 (MD5) Previous issue date: 2016-10-19 / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) / A study was made of the synthesis and processing of magnetoelectric particulate composites of strontium barium niobate (SrxBa1-xNb2O6, or simply SBN) as a lead-free piezoelectric phase and nickel ferrite (NFO) as a magnetic phase. The specific objectives of this work were: (i) to obtain SBN (TBT) and NFO phases without impurities during the synthesis of the powders and the densification of the ceramic bodies; (ii) to produce SBN-NFO composites of 0–3 connectivity, i.e., with a highly homogeneous distribution of ferrite phase in the SBN matrix; and (iii) to ensure mechanical interphase coupling based on high densification, without the occurrence of anomalous SBN grain growth. The Sr0.61Ba0.39Nb206/NiFe2O4 biphasic system (SBN61/NFO) was prepared with molar ratios of 50/50, 70/30 and 80/20 by means of in situ chemical synthesis using the Pechini method. The objectives of this work included an analysis and proposal of phase formation during the in situ synthesis of SBN/NFO grain growth, with high chemical homogeneity, a low degree of NFO phase percolation, and 0–3 connectivity. composites. The synthesized powders were analyzed by Rietveld refinement of their X-ray diffraction patterns. This enabled the quantification of spurious phases and revealed the effect of reducing these phases and the abnormal grain growth resulting from the increased proportion of NFO phase. However, the secondary phases could only be determined based on the hypotheses put forward in the proposal of the phase formation model of the SBN/NFO system. This proposed phase formation model enabled us to understand why SBN and NFO phases can be formed simultaneously during in situ synthesis by the Pechini method, and also to conclude that the presence of precipitates during the formation of the polymeric resin may be the cause of spurious phases. This allowed us to propose changes in the synthesis step in order to eliminate possible precipitates, which actually resulted in the reduction of the secondary phases in the tests of the 70/30 system. After sintering, magnetoelectric composites were obtained with a relative density of ~96%, without abnormal grain growth, with high chemical homogeneity, a low degree of NFO phase percolation, and 0–3 connectivity. / Neste trabalho estudou-se a síntese e o processamento de compósitos magnetoelétricos particulados de niobato de estrôncio e bário (SrxBa1- xNb2O6 ou, simplesmente, SBN), como fase piezoelétrica livre de chumbo, e de ferrita de níquel (NFO), como fase magnética. Os objetivos específicos do trabalho foram: obtenção das fases SBN (TBT) e NFO como únicas do sistema, tanto durante a síntese dos pós, quanto na densificação dos corpos cerâmicos; produção de compósitos SBN-NFO com conectividade 0-3, ou seja, com alta homogeneidade da distribuição da fase ferrita em uma matriz de SBN; e garantia do acoplamento mecânico entre as fases, a partir de alta densificação e sem a ocorrência de crescimento anormal de grãos da fase SBN. Neste trabalho adotou-se a síntese in situ pelo método Pechini para a preparação do sistema bifásico Sr0,61Ba0,39Nb206/NiFe2O4 (SBN/NFO), nas proporções molares 50/50, 70/30 e 80/20. Análise e proposta de formação de fases durante a síntese in situ de compósitos SBN/NFO foram incluídas nos objetivos deste trabalho. Os pós dos compósitos sintetizados foram analisados por refinamento estrutural dos perfis de difração de raios X, pelo método de Rietveld, o que permitiu evidenciar quantitativamente a presença de fases espúrias e o efeito de redução dessas fases, e do consequente crescimento anormal de grãos, pelo incremento da proporção da fase NFO. Contudo, a determinação das fases secundárias só pode ser concluída a partir das hipóteses levantadas na proposta do modelo de formação de fases desse sistema. Além disso, esse modelo permitiu explicar porque é possível a formação simultânea das fases SBN e NFO pela síntese Pechini in situ, e também concluir que a presença de precipitados na etapa de formação da resina polimérica poderia ser a causa da ocorrência das fases espúrias. Com isso, pode-se propor alterações na etapa de síntese, com a intenção de se eliminar possíveis precipitados, o que realmente resultou, para os ensaios realizados no sistema 70/30, em redução das fases secundárias e compósitos magnetoelétricos, após sinterização, com densidade relativa ~96%, sem crescimento anormal de grãos, de elevada homogeneidade química, com baixo grau de percolação da fase NFO e conectividade 0-3. / FAPESP: 2008/04025-0 / FAPESP: 2012/24025-0 / CAPES: Procad 2013 - 3012/2014