CoObRA: Eine Plattform zur Verteilung und Replikation komplexer Objektstrukturen mit optimistischen Sperrkonzepten

In der vorliegenden Arbeit wird die Konzeption und Realisierung der Persistenz-, Verteilungs- und Versionierungsbibliothek CoObRA 2 vorgestellt. Es werden zunächst die Anforderungen an ein solches Rahmenwerk aufgenommen und vorhandene Technologien für dieses Anwendungsgebiet vorgestellt. Das in der neuen Bibliothek eingesetzte Verfahren setzt Änderungsprotokolle beziehungsweise -listen ein, um Persistenzdaten für Dokumente und Versionen zu definieren. Dieses Konzept wird dabei durch eine Abbildung auf Kontrukte aus der Graphentheorie gestützt, um die Semantik von Modell, Änderungen und deren Anwendung zu definieren. Bei der Umsetzung werden insbesondere das Design der Bibliothek und die Entscheidungen, die zu der gewählten Softwarearchitektur führten, eingehend erläutert. Dies ist zentraler Aspekt der Arbeit, da die Flexibilität des Rahmenwerks eine wichtige Anforderung darstellt. Abschließend werden die Einsatzmöglichkeiten an konkreten Beispielanwendungen erläutert und bereits gemachte Erfahrungen beim Einsatz in CASE-Tools, Forschungsanwendungen und Echtzeit-Simulationsumgebungen präsentiert.

Theoretical study of magnetism, structure and chemical order in transition-metal alloy clusters

Research on transition-metal nanoalloy clusters composed of a few atoms is fascinating by their unusual properties due to the interplay among the structure, chemical order and magnetism. Such nanoalloy clusters, can be used to construct nanometer devices for technological applications by manipulating their remarkable magnetic, chemical and optical properties. Determining the nanoscopic features exhibited by the magnetic alloy clusters signifies the need for a systematic global and local exploration of their potential-energy surface in order to identify all the relevant energetically low-lying magnetic isomers. In this thesis the sampling of the potential-energy surface has been performed by employing the state-of-the-art spin-polarized density-functional theory in combination with graph theory and the basin-hopping global optimization techniques. This combination is vital for a quantitative analysis of the quantum mechanical energetics. The first approach, i.e., spin-polarized density-functional theory together with the graph theory method, is applied to study the Fe$_m$Rh$_n$ and Co$_m$Pd$_n$ clusters having $N = m+n \leq 8$ atoms. We carried out a thorough and systematic sampling of the potential-energy surface by taking into account all possible initial cluster topologies, all different distributions of the two kinds of atoms within the cluster, the entire concentration range between the pure limits, and different initial magnetic configurations such as ferro- and anti-ferromagnetic coupling. The remarkable magnetic properties shown by FeRh and CoPd nanoclusters are attributed to the extremely reduced coordination number together with the charge transfer from 3$d$ to 4$d$ elements. The second approach, i.e., spin-polarized density-functional theory together with the basin-hopping method is applied to study the small Fe$_6$, Fe$_3$Rh$_3$ and Rh$_6$ and the larger Fe$_{13}$, Fe$_6$Rh$_7$ and Rh$_{13}$ clusters as illustrative benchmark systems. This method is able to identify the true ground-state structures of Fe$_6$ and Fe$_3$Rh$_3$ which were not obtained by using the first approach. However, both approaches predict a similar cluster for the ground-state of Rh$_6$. Moreover, the computational time taken by this approach is found to be significantly lower than the first approach. The ground-state structure of Fe$_{13}$ cluster is found to be an icosahedral structure, whereas Rh$_{13}$ and Fe$_6$Rh$_7$ isomers relax into cage-like and layered-like structures, respectively. All the clusters display a remarkable variety of structural and magnetic behaviors. It is observed that the isomers having similar shape with small distortion with respect to each other can exhibit quite different magnetic moments. This has been interpreted as a probable artifact of spin-rotational symmetry breaking introduced by the spin-polarized GGA. The possibility of combining the spin-polarized density-functional theory with some other global optimization techniques such as minima-hopping method could be the next step in this direction. This combination is expected to be an ideal sampling approach having the advantage of avoiding efficiently the search over irrelevant regions of the potential energy surface.

Meshing highly regular structures: The case of super carbon nanotubes of arbitrary order

Mesh generation is an important step inmany numerical methods.We present the “HierarchicalGraphMeshing” (HGM)method as a novel approach to mesh generation, based on algebraic graph theory.The HGM method can be used to systematically construct configurations exhibiting multiple hierarchies and complex symmetry characteristics. The hierarchical description of structures provided by the HGM method can be exploited to increase the efficiency of multiscale and multigrid methods. In this paper, the HGMmethod is employed for the systematic construction of super carbon nanotubes of arbitrary order, which present a pertinent example of structurally and geometrically complex, yet highly regular, structures. The HGMalgorithm is computationally efficient and exhibits good scaling characteristics. In particular, it scales linearly for super carbon nanotube structures and is working much faster than geometry-based methods employing neighborhood search algorithms. Its modular character makes it conducive to automatization. For the generation of a mesh, the information about the geometry of the structure in a given configuration is added in a way that relates geometric symmetries to structural symmetries. The intrinsically hierarchic description of the resulting mesh greatly reduces the effort of determining mesh hierarchies for multigrid and multiscale applications and helps to exploit symmetry-related methods in the mechanical analysis of complex structures.

An improved method for discovering link criticality in transport networks

Quantitatively assessing the importance or criticality of each link in a network is of practical value to operators, as that can help them to increase the network's resilience, provide more efficient services, or improve some other aspect of the service. Betweenness is a graph-theoretical measure of centrality that can be applied to communication networks to evaluate link importance. However, as we illustrate in this paper, the basic definition of betweenness centrality produces inaccurate estimations as it does not take into account some aspects relevant to networking, such as the heterogeneity in link capacity or the difference between node-pairs in their contribution to the total traffic. A new algorithm for discovering link centrality in transport networks is proposed in this paper. It requires only static or semi-static network and topology attributes, and yet produces estimations of good accuracy, as verified through extensive simulations. Its potential value is demonstrated by an example application. In the example, the simple shortest-path routing algorithm is improved in such a way that it outperforms other more advanced algorithms in terms of blocking ratio

On optimal computation of MPLS label binding for multipoint-to-point connections

Most network operators have considered reducing Label Switched Routers (LSR) label spaces (i.e. the number of labels that can be used) as a means of simplifying management of underlaying Virtual Private Networks (VPNs) and, hence, reducing operational expenditure (OPEX). This letter discusses the problem of reducing the label spaces in Multiprotocol Label Switched (MPLS) networks using label merging - better known as MultiPoint-to-Point (MP2P) connections. Because of its origins in IP, MP2P connections have been considered to have tree- shapes with Label Switched Paths (LSP) as branches. Due to this fact, previous works by many authors affirm that the problem of minimizing the label space using MP2P in MPLS - the Merging Problem - cannot be solved optimally with a polynomial algorithm (NP-complete), since it involves a hard- decision problem. However, in this letter, the Merging Problem is analyzed, from the perspective of MPLS, and it is deduced that tree-shapes in MP2P connections are irrelevant. By overriding this tree-shape consideration, it is possible to perform label merging in polynomial time. Based on how MPLS signaling works, this letter proposes an algorithm to compute the minimum number of labels using label merging: the Full Label Merging algorithm. As conclusion, we reclassify the Merging Problem as Polynomial-solvable, instead of NP-complete. In addition, simulation experiments confirm that without the tree-branch selection problem, more labels can be reduced

Application for fault location in electrical power distribution systems

Fault location has been studied deeply for transmission lines due to its importance in power systems. Nowadays the problem of fault location on distribution systems is receiving special attention mainly because of the power quality regulations. In this context, this paper presents an application software developed in Matlabtrade that automatically calculates the location of a fault in a distribution power system, starting from voltages and currents measured at the line terminal and the model of the distribution power system data. The application is based on a N-ary tree structure, which is suitable to be used in this application due to the highly branched and the non- homogeneity nature of the distribution systems, and has been developed for single-phase, two-phase, two-phase-to-ground, and three-phase faults. The implemented application is tested by using fault data in a real electrical distribution power system

Introduction to Network Mathematics

Introduction to Network Mathematics provides college students with basic graph theory to better understand the Internet

WAIS seminar:Mathematics for Web Science Part3-1

ABSTRACT In the first two seminars we looked at the evolution of Ontologies from the current OWL level towards more powerful/expressive models and the corresponding hierarchy of Logics that underpin every stage of this evolution. We examined this in the more general context of the general evolution of the Web as a mathematical (directed and weighed) graph and the archetypical “living network” In the third seminar we will analyze further some of the startling properties that the Web has as a graph/network and which it shares with an array of “real-life” networks as well as some key elements of the mathematics (probability, statistics and graph theory) that underpin all this. No mathematical prerequisites are assumed or required. We will outline some directions that current (2005-now) research is taking and conclude with some illustrations/examples from ongoing research and applications that show great promise.

WAIS seminar:Mathematics for Web Science Part 3-2

ABSTRACT In the first two seminars we looked at the evolution of Ontologies from the current OWL level towards more powerful/expressive models and the corresponding hierarchy of Logics that underpin every stage of this evolution. We examined this in the more general context of the general evolution of the Web as a mathematical (directed and weighed) graph and the archetypical “living network” In the third seminar we will analyze further some of the startling properties that the Web has as a graph/network and which it shares with an array of “real-life” networks as well as some key elements of the mathematics (probability, statistics and graph theory) that underpin all this. No mathematical prerequisites are assumed or required. We will outline some directions that current (2005-now) research is taking and conclude with some illustrations/examples from ongoing research and applications that show great promise.

WAIS seminar: Mathematics for Web Science: Part 3-3

ABSTRACT In the first two seminars we looked at the evolution of Ontologies from the current OWL level towards more powerful/expressive models and the corresponding hierarchy of Logics that underpin every stage of this evolution. We examined this in the more general context of the general evolution of the Web as a mathematical (directed and weighed) graph and the archetypical “living network” In the third seminar we will analyze further some of the startling properties that the Web has as a graph/network and which it shares with an array of “real-life” networks as well as some key elements of the mathematics (probability, statistics and graph theory) that underpin all this. No mathematical prerequisites are assumed or required. We will outline some directions that current (2005-now) research is taking and conclude with some illustrations/examples from ongoing research and applications that show great promise.

Impacto de la apertura en la conectividad e integración de Colombia en la red mundial de comercio

La liberalización colombiana es analizada, con frecuencia, con los coeficientes de apertura, este documento, en cambio, presenta un análisis complementario a través de algoritmos usados en la teoría de redes para caracterizar sistemas complejos. Esta nueva aproximación devela estructuras de la red mundial de comercio antes y después de la apertura, así como cambios en la posición colombiana.

Generalized Higher-Order Voronoi Diagrams on Polyhedral Surfaces

We present an algorithm for computing exact shortest paths, and consequently distances, from a generalized source (point, segment, polygonal chain or polygonal region) on a possibly non-convex polyhedral surface in which polygonal chain or polygon obstacles are allowed. We also present algorithms for computing discrete Voronoi diagrams of a set of generalized sites (points, segments, polygonal chains or polygons) on a polyhedral surface with obstacles. To obtain the discrete Voronoi diagrams our algorithms, exploiting hardware graphics capabilities, compute shortest path distances defined by the sites

Large-Scale Surface registration

The first part of this work presents an accurate analysis of the most relevant 3D registration techniques, including initial pose estimation, pairwise registration and multiview registration strategies. A new classification has been proposed, based on both the applications and the approach of the methods that have been discussed. The main contribution of this thesis is the proposal of a new 3D multiview registration strategy. The proposed approach detects revisited regions obtaining cycles of views that are used to reduce the inaccuracies that may exist in the final model due to error propagation. The method takes advantage of both global and local information of the registration process, using graph theory techniques in order correlate multiple views and minimize the propagated error by registering the views in an optimal way. The proposed method has been tested using both synthetic and real data, in order to show and study its behavior and demonstrate its reliability.

Molecular quantum similarity in QSAR: applications in computer-aided molecular design

La present tesi està centrada en l'ús de la Teoria de Semblança Quàntica per a calcular descriptors moleculars. Aquests descriptors s'utilitzen com a paràmetres estructurals per a derivar correlacions entre l'estructura i la funció o activitat experimental per a un conjunt de compostos. Els estudis de Relacions Quantitatives Estructura-Activitat són d'especial interès per al disseny racional de molècules assistit per ordinador i, en particular, per al disseny de fàrmacs. Aquesta memòria consta de quatre parts diferenciades. En els dos primers blocs es revisen els fonaments de la teoria de semblança quàntica, així com l'aproximació topològica basada en la teoria de grafs. Ambdues teories es fan servir per a calcular els descriptors moleculars. En el segon bloc, s'ha de remarcar la programació i implementació de programari per a calcular els anomenats índexs topològics de semblança quàntica. La tercera secció detalla les bases de les Relacions Quantitatives Estructura-Activitat i, finalment, el darrer apartat recull els resultats d'aplicació obtinguts per a diferents sistemes biològics.