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Recently, there has been an increasing interest in looking at urban environment as a complex system. More and more researchers are paying attention to the study of the configuration of urban space as well as human social activities within it. It has been found that correlation exists between the morphological properties of urban street network and observed human social movement patterns. This correlation implies that the influence of urban configurations on human social movements is no longer only revealed from the sense of metric distance, but also revealed from topological and geometrical perspectives. Metric distances, topological relationships and angular changes between streets should be considered when applying space syntax analysis to an urban street network. This thesis is mainly focused on the comparison among metric, topological and angular analyses based on three kinds of urban street representation models: natural streets, axial lines and axial segments. Four study areas (London, Paris, Manhattan and San Francisco) were picked up for empirical study. In the study, space syntax measures were calculated for different combinations of analytical methods and street models. These theoretical space syntax accessibility measures (connectivity, integration and choice) were correlated to the corresponding practical human movement to evaluate the correlations. Then the correlation results were compared in terms of analytical methods and street representation models respectively. In the end, the comparison of results show that (1) natural-street based model is the optimal street model for carrying out space syntax analysis followed by axial lines and axial segments; (2) angular analysis and topological analysis are more advanced than metric analysis; and (3) connectivity, integration and local integration (two-step) are more suitable for predicting human movements in space syntax. Furthermore, it can be hypothesized that topological analysis method with natural-street based model is the best combination for the prediction of human movements in space syntax, for the integration of topological and geometrical thinking.

This work discusses applications of computational simulations to a wide variety of chemical systems, to investigate intermolecular interactions to develop force field parameters and gain new insights into chemical reactivity and structure stability. First, we cover the characterization of hydrogen-bonding interactions in pyrazine tetracarboxamide complexes employing quantum topological analyses. Second we describe the use of quantum mechanical energy decomposition analysis (EDA) and non-covalent interactions (NCIs) analysis to investigate hydrogen-bonding and intermolecular interactions in a series of representative 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ([bmim][Tf2N]) ion pairs extracted from classical equilibrium and non-equilibrium molecular dynamics simulations. Thirdly, we describe the use of multipolar/polarizable AMOEBA force field to study the extraction of benzene from a gasoline model employing 1,3-dimethylimidazolium tetrafluorobrorate, [DMIM][BF4], and ethylmethylimidazolium tetrafluorobrorate, [EMIM][BF4]. Fourthly, we cover the recent improvements and new capabilities of the QM/MM code "LICHEM". Finally, we describe the use of polarizable ab initio QM/MM calculations and study the reaction mechanism of N-tert-butyloxycarbonylation of aniline in [EMIm][BF4], and ground state destabilization in uracil DNA glycosylase (UDG).

Streets provide the framework of a city and they are necessary for human life. Some underlying patterns of street networks cannot be directly recognized by people. In this study, topological analysis of urban street networks was adopted to build up new insight into urban morphology. Space syntax, which has been integrated into GIS, was applied for the analysis of spatial configuration, and fifty Swedish cities were chosen as samples to uncover various urban patterns. Street connectivity was the focus of the analysis and axial lines were the main analytical tools. The aim of this study was to hierarchically represent the cities’ streets and classify the sample cities into different types by urban morphology. Street data for Swedish cities were collected from OpenStreetMap. ArcGIS 10, with the Axwoman extension, provided a platform to carry out the topological analysis. Natural roads, axial lines and space syntax parameters were generated automatically with the functions of Axwoman. Hierarchical levels of streets were visually represented and the underlying pattern of each city was gotten from the hierarchical representation. Based on street hierarchy, the fifty sample cities were classified into nine groups, wherein cities of the same group had uniform hierarchical levels. Using the hierarchical pattern of each group’s axial lines, the nine city groups were further reclassified into three types. It was found that, for the street network of most sample cities represented with axial lines, not more than 40% of their streets have connectivity larger than the average value. The hierarchical representation also revealed that streets with high connectivity, which provide greater accessibility, were only minorities in the sample cities. Moreover, minor streets with high connectivity were almost distributed in city centers. In some of the studied cities, axial lines made better representation of the hierarchical patterns of streets, while in others, it did not provide a suitable way of uncovering urban patterns compared to natural roads. A limitation of axial lines manifested in this study was that it chopped curved roads into several segments, thus, disrupting the continuity of streets. In general, axial lines can provide a way to uncover urban patterns. They have meaningful effect to city residents and these patterns can help people gain better understanding of the urban structure. In addition, the hierarchical patterns of streets can be used to model pedestrian and traffic flows, predict crime occurrences, and make spatial plans. The hierarchical representation of streets can also contribute to people’s wayfinding performance.

Diskrete Optimierung beschäftigt sich mit dem Identifizieren einer Kombination oder Permutation von Elementen, die im Hinblick auf ein gegebenes quantitatives Kriterium optimal ist. Anwendungen dafür entstehen aus Problemen in der Wirtschaft, der industriellen Fertigung, den Ingenieursdisziplinen, der Mathematik und Informatik. Dazu gehören unter anderem maschinelles Lernen, die Planung der Reihenfolge und Terminierung von Fertigungsprozessen oder das Layout von integrierten Schaltkreisen. Häufig sind diskrete Optimierungsprobleme NP-hart. Dadurch kommt der Erforschung effizienter, heuristischer Suchalgorithmen eine große Bedeutung zu, um für mittlere und große Probleminstanzen überhaupt gute Lösungen finden zu können. Dabei wird die Entwicklung von Algorithmen dadurch erschwert, dass Eigenschaften der Probleminstanzen aufgrund von deren Größe und Komplexität häufig schwer zu identifizieren sind. Ebenso herausfordernd ist die Analyse und Evaluierung von gegebenen Algorithmen, da das Suchverhalten häufig schwer zu charakterisieren ist. Das trifft besonders im Fall von emergentem Verhalten zu, wie es in der Forschung der Schwarmintelligenz vorkommt. Visualisierung zielt auf das Nutzen des menschlichen Sehens zur Datenverarbeitung ab. Das Gehirn hat enorme Fähigkeiten optische Reize von den Sehnerven zu analysieren, Formen und Muster darin zu erkennen, ihnen Bedeutung zu verleihen und dadurch ein intuitives Verstehen des Gesehenen zu ermöglichen. Diese Fähigkeit kann im Speziellen genutzt werden, um Hypothesen über komplexe Daten zu generieren, indem man sie in einem Bild repräsentiert und so dem visuellen System des Betrachters zugänglich macht. Bisher wurde Visualisierung kaum genutzt um speziell die Forschung in diskreter Optimierung zu unterstützen. Mit dieser Dissertation soll ein Ausgangspunkt geschaffen werden, um den vermehrten Einsatz von Visualisierung bei der Entwicklung von Suchheuristiken zu ermöglichen. Dazu werden zunächst die zentralen Fragen in der Algorithmenentwicklung diskutiert und daraus folgende Anforderungen an Visualisierungssysteme abgeleitet. Mögliche Forschungsrichtungen in der Visualisierung, die konkreten Nutzen für die Forschung in der Optimierung ergeben, werden vorgestellt. Darauf aufbauend werden drei Visualisierungssysteme und eine Analysemethode für die Erforschung diskreter Suche vorgestellt. Drei wichtige Aufgaben von Algorithmendesignern werden dabei adressiert. Zunächst wird ein System für den detaillierten Vergleich von Algorithmen vorgestellt. Auf der Basis von Zwischenergebnissen der Algorithmen auf einer Probleminstanz wird der Suchverlauf der Algorithmen dargestellt. Der Fokus liegt dabei dem Verlauf der Qualität der Lösungen über die Zeit, wobei die Darstellung durch den Experten mit zusätzlichem Wissen oder Klassifizierungen angereichert werden kann. Als zweites wird ein System für die Analyse von Suchlandschaften vorgestellt. Auf Basis von Pfaden und Abständen in der Landschaft wird eine Karte der Probleminstanz gezeichnet, die strukturelle Merkmale intuitiv erfassbar macht. Der zweite Teil der Dissertation beschäftigt sich mit der topologischen Analyse von Suchlandschaften, aufbauend auf einer Schwellwertanalyse. Ein Visualisierungssystem wird vorgestellt, dass ein topologisch equivalentes Höhenprofil der Suchlandschaft darstellt, um die topologische Struktur begreifbar zu machen. Dieses System ermöglicht zudem, den Suchverlauf eines Algorithmus direkt in der Suchlandschaft zu beobachten, was insbesondere bei der Untersuchung von Schwarmintelligenzalgorithmen interessant ist. Die Berechnung der topologischen Struktur setzt eine vollständige Aufzählung aller Lösungen voraus, was aufgrund der Größe der Suchlandschaften im allgemeinen nicht möglich ist. Um eine Anwendbarkeit der Analyse auf größere Probleminstanzen zu ermöglichen, wird eine Methode zur Abschätzung der Topologie vorgestellt. Die Methode erlaubt eine schrittweise Verfeinerung der topologischen Struktur und lässt sich heuristisch steuern. Dadurch können Wissen und Hypothesen des Experten einfließen um eine möglichst hohe Qualität der Annäherung zu erreichen bei gleichzeitig überschaubarem Berechnungsaufwand. / Discrete optimization deals with the identification of combinations or permutations of elements that are optimal with regard to a specific, quantitative criterion. Applications arise from problems in economy, manufacturing, engineering, mathematics and computer sciences. Among them are machine learning, scheduling of production processes, and the layout of integrated electrical circuits. Typically, discrete optimization problems are NP hard. Thus, the investigation of efficient, heuristic search algorithms is of high relevance in order to find good solutions for medium- and large-sized problem instances, at all. The development of such algorithms is complicated, because the properties of problem instances are often hard to identify due to the size and complexity of the instances. Likewise, the analysis and evaluation of given algorithms is challenging, because the search behavior of an algorithm is hard to characterize, especially in case of emergent behavior as investigated in swarm intelligence research. Visualization targets taking advantage of human vision in order to do data processing. The visual brain possesses tremendous capabilities to analyse optical stimulation through the visual nerves, perceive shapes and patterns, assign meaning to them and thus facilitate an intuitive understanding of the seen. In particular, this can be used to generate hypotheses about complex data by representing them in a well-designed depiction and making it accessible to the visual system of the viewer. So far, there is only little use of visualization to support the discrete optimization research. This thesis is meant as a starting point to allow for an increased application of visualization throughout the process of developing discrete search heuristics. For this, we discuss the central questions that arise from the development of heuristics as well as the resulting requirements on visualization systems. Possible directions of research for visualization are described that yield a specific benefit for optimization research. Based on this, three visualization systems and one analysis method are presented. These address three important tasks of algorithm designers. First, a system for the fine-grained comparison of algorithms is introduced. Based on the intermediate results of algorithm runs on a given problem instance the search process is visualized. The focus is on the progress of the solution quality over time while allowing the algorithm expert to augment the depiction with additional domain knowledge and classification of individual solutions. Second, a system for the analysis of search landscapes is presented. Based on paths and distances in the landscape, a map of the problem instance is drawn that facilitates an intuitive cognition of structural properties. The second part of this thesis focuses on the topological analysis of search landscapes, based on barriers. A visualization system is presented that shows a topological equivalent height profile of the search landscape. Further, the system facilitates to observe the search process of an algorithm directly within the search landscape. This is of particular interest when researching swarm intelligence algorithms. The computation of topological structure requires a complete enumeration of all solutions which is not possible in the general case due to the size of the search landscapes. In order to enable an application to larger problem instances, we introduce a method to approximate the topological structure. The method allows for an incremental refinement of the topological approximation that can be controlled using a heuristic. Thus, the domain expert can introduce her knowledge and also hypotheses about the problem instance into the analysis so that an approximation of good quality is achieved with reasonable computational effort.

This thesis examines the urban morphology of fifty cities using spatial syntax analysis. The analysis compares the urban street networks of European, USA, Islamic and East Asian cities. Street connectivity was the main metric and natural roads were the basis for the analysis. The aim of the study was to analyze determine how sensitive space syntax methods are for uncovering the hierarchical patterns of urban street networks and examining their scale-free and small-world properties. Street data was collected from OpenStreetMap. ArcGIS 10 with the Axwoman extension was used to study the hierarchical levels of street networks. Matlab provided the platform to examine the scale-free property of street data. Pajek software was used to measure the small-world behavior. Based on the hierarchical representation, the fifty sample cities were classified into different groups and their scale-free and small-world properties were studied. From a traditionally morphological perspective, it was found that some cities in Europe have a close-knit cellular and organic urban morphology. Cities in the USA exhibit gridiron patterns on the whole. Some Islamic cities have special urban structure with houses grouped around the cul-de-sac lanes. Several of the East Asian cities studied also have grid forms. According to the space syntax analysis, urban street networks that have a connectivity value greater than the average value were less than 40%. The results showed that for most cities, the street connectivity distribution follows a power-law distribution and exhibits scale-free properties. Urban street networks of all sample cities were found to have a small-world property. Space syntax cannot detect all of the morphological patterns recognized in traditional morphological studies. The method can, however, efficiently quantify the spatial configuration of a large sample. Space syntax’s topological and scaling metrics thus provide a way to compare urban street networks. These metrics can thus help classify cities according to their street patterns but also contribute to an understanding of human behavior within and thus the design of urban spaces. For example, an urban street network with a small-world property could have high efficiency for traffic flows at local and global levels and should be considered in further study.

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Orientadores: André Franceshi de Angelis, José Geraldo Pena de Andrade / Dissertação (mestrado) - Universidade Estadual de Campinas, Faculdade de Tecnologia / Made available in DSpace on 2018-08-24T15:13:51Z (GMT). No. of bitstreams: 1 Paiva_WilliamRobertode_M.pdf: 3222455 bytes, checksum: 4ba3e5407135ec1d8483e94ec4c11749 (MD5) Previous issue date: 2014 / Resumo: Neste trabalho, propõe-se a avaliação de quatro métodos que possam melhorar a resiliência de redes de alta tensão através da adição de linhas de transmissão, utilizando-se a Teoria das Redes Complexas. Criou-se um modelo da rede brasileira de geração e transmissão de energia elétrica em forma de grafo para testar os métodos. O primeiro deles consiste em ligar pares de vértices que possuam menor grau em toda a rede. O segundo liga os vértices de menor betweenness. O terceiro efetua ligações entre pares de vértices de menor grau que estejam ligados aos vértices de maior carga em toda a rede. O último, faz ligações entre os dois vértices de betweenness mediano. Todos os métodos foram testados com e sem o auxílio do procedimento "min-cut", capaz de identificar as arestas que, ao serem removidas, dividem a rede em duas sub-redes, permitindo assim efetuar ligações que reduzam o risco dessa divisão. Além dos testes no modelo da rede brasileira, utilizaram-se também 1000 redes Scale-Free e 1000 aleatórias para verificar o aumento de eficiência trazidos. Todos os métodos foram capazes de aumentar a eficiência, tanto no modelo da rede real quanto nos modelos artificiais. A estratégia de ligar os vértices de betweenness mediano com auxílio do min-cut trouxe o maior aumento. A resiliência da rede, diante de falhas planejadas e falhas aleatórias, foi aumentada em poucos casos, porém, em nenhum houve redução da mesma. Conclui-se que as estratégias propostas podem ser utilizadas para melhorar a eficiência de redes de alta tensão, mantendo ou aumentando sua resiliência, bem como podem ser usadas para trazer os mesmos atributos para redes complexas em geral / Abstract: In this work we purpose to assess four methods to improve high-voltage networks resilience against failures and attacks, using the Complex Network Theory to do it. To test these methods, we created a network model in graph format, based on the Brazilian generation and transmission electrical network. The first of these methods consist in to link pairs of nodes which have the lowest degree in the network. The second creates a link betweenn the lowest betweenness nodes. The third method is to link the two lowest degree nodes which are linked to the highest load nodes. The last one creates a link betweenn the two nodes which has the median betweenness. All methods were tested with and without the use of the "min-cut" procedure. This procedure finds the lowest number of necessary links that, when removed, divide the network in two sub-networks. It allows us to identify these links and reduce the risk of this partitioning the network by adding new links. We also test the strategies in 1000 artificial Scale-Free networks and 1000 artificial Random networks to validate those methods. All strategies were able to increase efficiency, in the real and artificial networks models. The strategy which links the median betweenness nodes using the "min-cut" procedure brought the best results. The network resilience against planned and random failures was increased in in few cases, but no decreases was registered. We conclude that our strategies can be used to improve high-voltage network efficiency, keeping or improving its resilience, as they can be used to bring the same attribute to any type of complex networks / Mestrado / Tecnologia e Inovação / Mestre em Tecnologia

Cette thèse traite de l'application des approches topologiques de la liaison chimique à des systèmes contenant des éléments lourds sujets aux effets relativistes, notamment ceux dépendant du spin. Elle présente deux volets principaux : (i) l'évaluation des effets du couplage spin-orbite (SO) sur la structure électronique à l'aide d'une analyse combinée des propriétés de la fonction ELF et de l'approche QTAIM en deux composantes et (ii) la rationalisation des distorsions structurales pour des molécules impliquant des éléments lourds et le rôle du couplage SO dans ces distorsions. Nous avons pu mettre en évidence différentes situations pour lesquelles le couplage SO peut avoir une influence très importante, modérée ou négligeable. Un résultat important de ce travail démontre la dépendance du couplage SO à son environnement chimique. Pour le second volet, nous avons élaboré une approche qui a consisté à établir une corrélation entre les interactions électrostatiques locales entre régions liantes et non liantes (bassins ELF et QTAIM) et la géométrie moléculaire du système dans l'esprit des modèles VSEPR et du Ligand Close Packing (LCP). Cette approche a notamment mis en évidence la connexion entre la structure moléculaire et les répulsions des paires non-liantes de l'atome central avec leur environnement. / This thesis deals with the aplication of topological approaches of the chemical bonding by means of analysing properties of density-based functions like Electron Localization Function (ELF) and the Quantum Theory of Atoms in Molecumes (QTAIM) to systems involving heavy elements such as 6p elements or actinides . It is divided into two main parts: (i) the evaluation of the spin-orbit coupling (SOC) effects on the electronic structure by means of combination of the QTAIM and ELF topological analyses in the field of quasirelativistic quantum calculations, and (ii) the rationalization of structural distorsions on molecules containing heavy atoms, and the role of the SOC on these distorsions. We were able to emphasize different situations for which SOC has strong, moderate or tiny influence on the chemical bonding, depending on the chemical environnement on which the heavy element is involved. In the second part of this thesis we tested our approach consisting of ELF/QTAIM interbasin repulsion energy analysis in connection with the molecular geometry of the system, in the spirit of the VSEPR and LCP models.