Search results for: topological analysis

Authors: A. C. Amaro de Faria Jr, A. M. Canone

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Considering a scenario where our universe is taken as a 3d domain wall embedded in a 5d dimensional Minkowski space-time, we explore the existence of a richer class of solitonic solutions and their consequences for accelerating universes driven by collisions of bulk particle excitations with the walls. In particular it is shown that some of these solutions should play a fundamental role at the beginning of the expansion process. We present some of these solutions in cosmological scenarios that can be applied to models that describe the inflationary period of the Universe.

Keywords: solitons, topological defects, branes, kinks, accelerating universes in brane scenarios

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Authors: Xinjian Kou, Linlin Li, Yongju Zhou, Jimian Song

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We introduce the redundancy matrix that expresses clearly the geometrical/topological configuration of the structure. With the matrix, the redundancy of the structure is resolved into redundant components and assigned to each member or rigid joint. The values of the diagonal elements in the matrix indicates the importance of the corresponding members or rigid joints, and the geometrically correlations can be shown with the non-diagonal elements. If a member or rigid joint failures, reassignment of the redundant components can be calculated with the recursive method given in the paper. By combining the indexes of reliability and redundancy components, we define an index concerning the structural robustness. To further explain the properties of the redundancy matrix, we cited several examples of statically indeterminate structures, including two trusses and a rigid frame. With the examples, some simple results and the properties of the matrix are discussed. The examples also illustrate that the redundancy matrix and the relevant concepts are valuable in structural safety analysis.

Keywords: Structural Robustness, Structural Reliability, Redundancy Component, Redundancy Matrix

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Authors: Shai Sarussi

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Let S be an integral domain with field of fractions F and let A be an F-algebra. An S-subalgebra R of A is called S-nice if R∩F = S and the localization of R with respect to S \{0} is A. Denoting by W the set of all S-nice subalgebras of A, and defining a notion of open sets on W, one can view W as a T0-Alexandroff space. A characterization of the property of immediate neighbors in an Alexandroff topological space is given, in terms of closed and open subsets of appropriate subspaces. Moreover, two special subspaces of W are introduced, and a way in which their closed and open subsets induce W is presented.

Keywords: integral domains, Alexandroff topology, immediate neighbors, valuation domains

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Authors: A. Kebbeb, M. Mostefai, F. Benmerzoug, Y. Chahir

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The multimodal biometric identification is the combination of several biometric systems. The challenge of this combination is to reduce some limitations of systems based on a single modality while significantly improving performance. In this paper, we propose a new approach to the construction and the protection of a multimodal biometric database dedicated to an identification system. We use a topological watermarking to hide the relation between face image and the registered descriptors extracted from other modalities of the same person for more secure user identification.

Keywords: biometric databases, multimodal biometrics, security authentication, digital watermarking

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Authors: Minh Quang Le, Dane Taylor

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Convection is a well-studied topic in fluid dynamics, yet it is less understood in the context of networks flows. Here, we incorporate techniques from topological data analysis (namely, persistent homology) to automate the detection and characterization of convective/cyclic/chiral flows over networks, particularly those that arise for irreversible Markov chains (MCs). As two applications, we study convection cycles arising under the PageRank algorithm, and we investigate chiral edges flows for a stochastic model of a bi-monomer's configuration dynamics. Our experiments highlight how system parameters---e.g., the teleportation rate for PageRank and the transition rates of external and internal state changes for a monomer---can act as homology regularizers of convection, which we summarize with persistence barcodes and homological bifurcation diagrams. Our approach establishes a new connection between the study of convection cycles and homology, the branch of mathematics that formally studies cycles, which has diverse potential applications throughout the sciences and engineering.

Keywords: homology, persistent homolgy, markov chains, convection cycles, filtration

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Authors: Alessandra Rossodivita, Alexei Tikhomirov, Andrey Trufanov, Nikolay Kinash, Olga Berestneva, Svetlana Nikitina, Fabio Casati, Alessandro Visconti, Tommaso Saporito

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It is well known that world and national societies are exposed to diverse threats: anthropogenic, technological, and natural. Anthropogenic ones are of greater risks and, thus, attract special interest to researchers within wide spectrum of disciplines in efforts to lower the pertinent risks. Some researchers showed by means of multilayered, complex network models how media promotes the prevention of disease spread. To go further, not only are mass-media sources included in scope the paper suggests but also personificated social bots (socbots) linked according to reflexive theory. The novel scope considers information spread over conscious and unconscious agents while counteracting both natural and man-made threats, i.e., infections and terrorist hazards. Contrary to numerous publications on misinformation disseminated by ‘bad’ bots within social networks, this study focuses on ‘good’ bots, which should be mobilized to counter the former ones. These social bots deployed mixture with real social actors that are engaged in concerted actions at spreading, receiving and analyzing information. All the contemporary complex network platforms (multiplexes, interdependent networks, combined stem networks et al.) are comprised to describe and test socbots activities within competing information sharing tools, namely mass-media hubs, social networks, messengers, and e-mail at all phases of disasters. The scope and concomitant techniques present evidence that embedding such socbots into information sharing process crucially change the network topology of actor interactions. The change might improve or impair robustness of social network environment: it depends on who and how controls the socbots. It is demonstrated that the topological approach elucidates techno-social processes within the field and outline the roadmap to a safer world.

Keywords: complex network platform, counterterrorism, information sharing topology, social bots

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Authors: U. Mary

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Let be a graph with a finite, nonempty set of objects called vertices together with a set of unordered pairs of distinct vertices of called edges. The vertex set is denoted by and the edge set by. Given two graphs and the wiener index of, wiener index for the splitting graph of a graph, the first Zagreb index of and its splitting graph, the 3-steiner wiener index of, the 3-steiner wiener index of a special graph are explored in this paper.

Keywords: complementary prism graph, first Zagreb index, neighborhood corona graph, steiner distance, splitting graph, steiner wiener index, wiener index

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Authors: Chuluundorj Begz

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This paper presents the dynamic, psycho-cognitive approach to study of human verbal thinking on the basis of typologically different languages /as a Mongolian, English and Russian/. Topological equivalence in verbal communication serves as a basis of Universality of mental structures and therefore deep structures. Mechanism of verbal thinking consisted at the deep level of basic concepts, rules for integration and classification, neural networks of vocabulary. In neuro cognitive study of language, neural architecture and neuro psychological mechanism of verbal cognition are basis of a vector-based modeling. Verbal perception and interpretation of the infinite set of meanings and propositions in mental continuum can be modeled by applying tensor methods. Euclidean and non-Euclidean spaces are applied for a description of human semantic vocabulary and high order structures.

Keywords: Euclidean spaces, isomorphism and homomorphism, mental lexicon, mental mapping, semantic memory, verbal cognition, vector space

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Authors: Kang Won Lee, Jung Won Lee

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Characterizing the network flow is of fundamental importance to understand the complex dynamics of networks. And passenger flow characteristics of the subway network are very relevant for an effective transportation management in urban cities. In this study, passenger flow of Seoul metropolitan subway network is investigated and characterized through statistical analysis. Traditional betweenness centrality measure considers only topological structure of the network and ignores the transportation factors. This paper proposes a weighted betweenness centrality measure that incorporates monthly passenger flow volume. We apply the proposed measure on the Seoul metropolitan subway network involving 493 stations and 16 lines. Several interesting insights about the network are derived from the new measures. Using Kolmogorov-Smirnov test, we also find out that monthly passenger flow between any two stations follows a power-law distribution and other traffic characteristics such as congestion level and throughflow traffic follow exponential distribution.

Keywords: betweenness centrality, correlation coefficient, power-law distribution, Korea traffic DB

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Authors: Semanur Soyyigit Kaya, Ercan Eren

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Energy has a prominent role for development of nations. Countries which have energy resources also have strategic power in the international trade of energy since it is essential for all stages of production in the economy. Thus, it is important for countries to analyze the weakness and strength of the system. On the other side, it is commonly believed that international trade has complex network properties. Complex network is a tool for the analysis of complex systems with heterogeneous agents and interaction between them. A complex network consists of nodes and the interactions between these nodes. Total properties which emerge as a result of these interactions are distinct from the sum of small parts (more or less) in complex systems. Thus, standard approaches to international trade are superficial to analyze these systems. Network analysis provides a new approach to analyze international trade as a network. In this network countries constitute nodes and trade relations (export or import) constitute edges. It becomes possible to analyze international trade network in terms of high degree indicators which are specific to complex systems such as connectivity, clustering, assortativity/disassortativity, centrality, etc. In this analysis, international trade of crude oil and coal which are types of fossil fuel has been analyzed from 2005 to 2014 via network analysis. First, it has been analyzed in terms of some topological parameters such as density, transitivity, clustering etc. Afterwards, fitness to Pareto distribution has been analyzed. Finally, weighted HITS algorithm has been applied to the data as a centrality measure to determine the real prominence of countries in these trade networks. Weighted HITS algorithm is a strong tool to analyze the network by ranking countries with regards to prominence of their trade partners. We have calculated both an export centrality and an import centrality by applying w-HITS algorithm to data.

Keywords: complex network approach, fossil fuel, international trade, network theory

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Authors: Jyoti Yadav, Rini Singh, Anoop M.D, Nisha Yadav, N. Srinivasa Rao, Fouran Singh, Takayuki Ichikawa, Ankur Jain, Kamlendra Awasthi, Manoj Kumar

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Nanocrystalline films exhibit defects and strain induced by its grain boundaries. Defects and strain affect the physical as well as topological insulating properties of the Bi2Te3 thin films by changing their electronic structure. In the present studies, the effect of Ni7+ ion irradiation on the physical and electrical properties of Bi2Te3 thin films was studied. The films were irradiated at five different fluences (5x1011, 1x1012, 3x1012, 5x1012, 1x1013 ions/cm2). Thin films synthesized using the e-beam technique possess a rhombohedral crystal structure with the R-3m space group. The average crystallite size, as determined by x-ray diffraction (XRD) peak broadening, was found to be 18.5 ± 5 (nm). It was also observed that irradiation increases the induced strain. Raman Spectra of the films demonstrate the splitting of A_1u^1 modes originating from the vibrations along the c-axis. This is by the variation in the lattice parameter ‘c,’ as observed through XRD. The atomic force microscopy study indicates the decrease in surface roughness up to the fluence of 3x1012 ions/cm2 and further increasing the fluence increases the roughness. The decrease in roughness may be due to the growth of smaller nano-crystallites on the surface of thin films due to irradiation-induced annealing. X-ray photoelectron spectroscopy studies reveal the composition to be in close agreement to the nominal values i.e. Bi2Te3. The resistivity v/s temperature measurements revealed an increase in resistivity up to the fluence 3x1012 ions/cm2 and a decrease on further increasing the fluence. The variation in electrical resistivity is corroborated with the change in the carrier concentration as studied through low-temperature Hall measurements. A crossover from the n-type to p-type carriers was achieved in the irradiated films. Interestingly, tuning of the Fermi level by compensating the bulk carriers using ion-irradiation could be achieved.

Keywords: Annealing, Irradiation, Fermi level, Tuning

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Authors: Sinuhé Perea Puente

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In several physics systems the whole can be obtained as an exact copy of each of its parts, which facilitates the study of a complex system by looking carefully at its elements, separately. Reducionism offers simplified models which makes the problems easier, but “there’s plenty of room...at the mesoscopic scale”. Here we present a tour for two of its representants: Berry phase and skyrmions, studying some of its basic definitions and properties, and two cases in which both arise together, to finish constraining the scale for our mesoscopic system in the quest of quantum skyrmions, discovering which properties are conserved and which others may be destroyed.

Keywords: condensed mattter, quantum physics, skyrmions, topological defects

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Authors: Soner Nandappa D., Ahmed Mohammed Naji

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In a graph G = (V, E), the distance from a vertex v to a vertex u is the length of shortest v to u path. The eccentricity e(v) of v is the distance to a farthest vertex from v. The diameter diam(G) is the maximum eccentricity. The k-distance neighborhood of v, for 0 ≤ k ≤ e(v), is Nk(v) = {u ϵ V (G) : d(v, u) = k}. In this paper, we introduce a new distance degree based topological polynomial of a graph G is called a k- distance neighborhood polynomial, denoted Nk(G, x). It is a polynomial with the coefficient of the term k, for 0 ≤ k ≤ e(v), is the sum of the cardinalities of Nk(v) for every v ϵ V (G). Some properties of k- distance neighborhood polynomials are obtained. Exact formulas of the k- distance neighborhood polynomial for some well-known graphs, Cartesian product and join of graphs are presented.

Keywords: vertex degrees, distance in graphs, graph operation, Nk-polynomials

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Authors: Lin Dong, Fei Shi

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Based on the railway network and the principles of space syntax, the study attempts to reconstruct the spatial relationship of the passenger network connections from space and time perspective. According to the travel time data of main stations in the Yangtze River Delta urban agglomeration obtained by the Internet, the topological drawing of railway network under different time sections is constructed. With the comprehensive index composed of connection and integration, the accessibility and network operation efficiency of the railway network in different time periods is calculated, while the fairness of the network is analyzed by the fairness indicators constructed with the integration and location entropy from the perspective of horizontal and vertical fairness respectively. From the analysis of the efficiency and fairness of the railway passenger transport network, the study finds: (1) There is a strong regularity in regional system accessibility change; (2) The problems of efficiency and fairness are different in different time periods; (3) The improvement of efficiency will lead to the decline of horizontal fairness to a certain extent, while from the perspective of vertical fairness, the supply-demand situation has changed smoothly with time; (4) The network connection efficiency of Shanghai, Jiangsu and Zhejiang regions is higher than that of the western regions such as Anqing and Chizhou; (5) The marginalization of Nantong, Yancheng, Yangzhou, Taizhou is obvious. The study explores the application of spatial syntactic theory in regional traffic analysis, in order to provide a reference for the development of urban agglomeration transportation network.

Keywords: spatial syntax, the Yangtze River Delta, railway passenger time, efficiency and fairness

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Authors: Ye Wang, Ickjai Lee

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Due to the widespread of mobile sensing, there is a strong need to handle trails of moving objects, trajectories. This paper proposes three visual analytic approaches for higher order information of trajectory data sets based on the higher order Voronoi diagram data structure. Proposed approaches reveal geometrical information, topological, and directional information. Experimental results demonstrate the applicability and usefulness of proposed three approaches.

Keywords: visual analytics, higher order information, trajectory datasets, spatio-temporal data

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Authors: Harsha Gopalakrishnan, Srijanani Anurag Prasad

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Quadrilateral labyrinth fractals are a new type of fractals that are introduced in this paper. They belong to a unique class of fractals on any plane quadrilateral. The previously researched labyrinth fractals on the unit square and triangle inspire this form of fractal. This work describes how to construct a quadrilateral labyrinth fractal and looks at the circumstances in which it can be understood as the attractor of an iterated function system. Furthermore, some of its topological properties and the Hausdorff and box-counting dimensions of the quadrilateral labyrinth fractals are studied.

Keywords: fractals, labyrinth fractals, dendrites, iterated function system, Haus-Dorff dimension, box-counting dimension, non-self similar, non-self affine, connected, path connected

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Authors: Hend Alrasheed

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Due to their different properties that have led to avoid several limitations of classic client/server systems, there has been a great interest in the development and the improvement of different peer to peer systems. Understanding the properties of complex peer to peer networks is essential for their future improvements. It was shown that the performances of peer to peer protocols are directly related to their underlying topologies. Therefore, multiple efforts have analyzed the topologies of different peer to peer systems. This study presents an overview of major findings of close experimental analyses to different topologies of three unstructured peer to peer systems: BitTorrent, Gnutella, and FreeNet.

Keywords: peer to peer networks, network topology, graph diameter, clustering coefficient, small-world property, random graph, degree distribution

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Authors: Aline M. C. Santoro, João C. Pantoja, Eduardo P. Rossetti

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While the aim of the modernist movement was to deny known typology, the creation of a new formal language also gave it new meaning, which was now related to Form. This is specifically true in the modern capital of Brazil, where Niemeyer sought to demonstrate the manner in which the new materials available, such as reinforced concrete, were able to produce innovative forms. With this study, we aim to demonstrate the relationship between Niemeyer’s forms and the topological typology known as tessellation, through the presentation of two case studies, the Monument to Caxias and the Saint George Orthodox Church. At a first glance, our purpose is to present the definition of Form, especially with relationship to the works of Niemeyer, seeking to identify in them the concepts presented by Moussavi. Afterwards, we will use a computer-based approach to study and model the forms of two of his buildings with the McNeel Rhinoceros program, where, with the aid of diagrams and renderings, we will be able to clearly and legibly represent their organic forms and further understand their structural systems. When we recognise the concept of typology as a starting point for structural form, it can be concluded that the case studies presented here are encompassed by the typology presented by Moussavi since they derive from his basic structural systems.

Keywords: form, Niemeyer, structure, typology, topology

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Authors: Farideh Halakou, Emel Sen, Attila Gursoy, Ozlem Keskin

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Protein–Protein Interactions (PPIs) mediate major biological processes in living cells. The study of PPIs as networks and analyze the network properties contribute to the identification of genes and proteins associated with diseases. In this study, we have created the sub-networks of brain and lung metastasis from primary tumor in breast cancer. To do so, we used seed genes known to cause metastasis, and produced their interactions through a network-topology based prioritization method named GUILDify. In order to have the experimental support for the sub-networks, we further curated them using STRING database. We proceeded by modeling structures for the interactions lacking complex forms in Protein Data Bank (PDB). The functional enrichment analysis shows that KEGG pathways associated with the immune system and infectious diseases, particularly the chemokine signaling pathway, are important for lung metastasis. On the other hand, pathways related to genetic information processing are more involved in brain metastasis. The structural analyses of the sub-networks vividly demonstrated their difference in terms of using specific interfaces in lung and brain metastasis. Furthermore, the topological analysis identified genes such as RPL5, MMP2, CCR5 and DPP4, which are already known to be associated with lung or brain metastasis. Additionally, we found 6 and 9 putative genes that are specific for lung and brain metastasis, respectively. Our analysis suggests that variations in genes and pathways contributing to these different breast metastasis types may arise due to change in tissue microenvironment. To show the benefits of using structural PPI networks instead of traditional node and edge presentation, we inspect two case studies showing the mutual exclusiveness of interactions and effects of mutations on protein conformation which lead to different signaling.

Keywords: breast cancer, metastasis, PPI networks, protein conformational changes

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Authors: Avichal Malhotra, Jerome Frisch, Christoph van Treeck

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The utilization of semantic, cadastral and topological data from geographic information systems (GIS) has exponentially increased for building and urban-scale energy performance simulations. Urban planners, simulation scientists, and researchers use virtual 3D city models for energy analysis, algorithms and simulation tools. For dynamic energy simulations at city and district level, this paper provides an overview of the available GIS data models and their levels of detail. Adhering to different norms and standards, these models also intend to describe building and construction industry data. For further investigations, CityGML data models are considered for simulations. Though geographical information modelling has considerably many different implementations, extensions of virtual city data can also be made for domain specific applications. Highlighting the use of the extended CityGML models for energy researches, a brief introduction to the Energy Application Domain Extension (ADE) along with its significance is made. Consequently, addressing specific input simulation data, a workflow using Modelica underlining the usage of GIS information and the quantification of its significance over annual heating energy demand is presented in this paper.

Keywords: CityGML, EnergyADE, energy performance simulation, GIS

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Authors: Shai Sarussi

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Let S be an integral domain which is not a field, let F be its field of fractions, and let A be an F-algebra. An S-subalgebra R of A is called S-nice if R ∩ F = S and F R = A. A topological space whose set of open sets is closed under arbitrary intersections is called an Alexandroff space. Inspired by the well-known Zariski-Riemann space and the Zariski topology on the set of prime ideals of a commutative ring, we define a topology on the set of all S-nice subalgebras of A. Consequently, we get an interplay between Algebra and topology, that gives us a better understanding of the S-nice subalgebras of A. It is shown that every irreducible subset of S-nice subalgebras of A has a supremum; and a characterization of the irreducible components is given, in terms of maximal S-nice subalgebras of A.

Keywords: Alexandroff topology, integral domains, Zariski-Riemann space, S-nice subalgebras

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Authors: Jeff Chak-Fu Wong, Tony Chun Yin Yip

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The transition from secondary school to university seems exciting for many first-year students but can be more challenging than expected. Enabling instructors to know students’ learning habits and styles enhances their understanding of the students’ learning backgrounds, allows teachers to provide better support for their students, and has therefore high potential to improve teaching quality and learning, especially in any mathematics-related courses. The aim of this research is to collect students’ data using online surveys, to analyze students’ factors using learning analytics and educational data mining and to discover the characteristics of the students at risk of falling behind in their studies based on students’ previous academic backgrounds and collected data. In this paper, we use correlation-based distance methods and mutual information for measuring student factor relationships. We then develop a factor network using the Minimum Spanning Tree method and consider further study for analyzing the topological properties of these networks using social network analysis tools. Under the framework of mutual information, two graph-based feature filtering methods, i.e., unsupervised and supervised infinite feature selection algorithms, are used to analyze the results for students’ data to rank and select the appropriate subsets of features and yield effective results in identifying the factors affecting students at risk of failing. This discovered knowledge may help students as well as instructors enhance educational quality by finding out possible under-performers at the beginning of the first semester and applying more special attention to them in order to help in their learning process and improve their learning outcomes.

Keywords: students' academic performance, correlation-based distance method, social network analysis, feature selection, graph-based feature filtering method

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Authors: Moulay Driss Mellaoui, Abdallah Imjjad, Rachid Boutiddar, Haydar Mohammad-Salim, Nivedita Acharjee, Hassan Bourzi, Souad El Issami, Khalid Abbiche, Hanane Zejli

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We have investigated the underlying molecular processes involved in the [3+2] cycloaddition (32CA) reactions between N-methyl-C-(2-furyl) nitrone and three acetylene derivatives: 4b, 5b, and 6b. For this investigation, we utilized molecular electron density theory (MEDT) and density functional theory (DFT) methods at the B3LYP-D3/6 31G (d) computational level. These 32CA reactions, which exhibit a zwitterionic (zw-type) nature, proceed through a one-step mechanism with activation enthalpies ranging from 8.80 to 14.37 kcal mol−1 in acetonitrile and ethanol solvents. When the nitrone reacts with phenyl methyl propiolate (4b), two regioisomeric pathways lead to the formation of two products: P1,5-4b and P1,4-4b. On the other hand, when the nitrone reacts with dimethyl acetylene dicarboxylate (5b) and acetylene dicarboxylic acid (but-2-ynedioic acid) (6b), it results in the formation of a single product. Through topological analysis, we can categorize the nitrone as a zwitterionic three-atom component (TAC). Furthermore, the analysis of conceptual density functional theory (CDFT) indices classifies the 32CA reactions of the nitrone with 4b, 5b, and 6b as forward electron density flux (FEDF) reactions. The study of bond evolution theory (BET) reveals that the formation of new C-C and C-O covalent bonds does not initiate in the transition states, as the intermediate stages of these reactions display pseudoradical centers of the atoms already involved in bonding.

Keywords: 4-isoxazoline, DFT/B3LYP-D3, regioselectivity, cycloaddition reaction, MEDT, ELF

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Authors: Chetan Gupta, Ramesh Gupta

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Unmanned aerial vehicles, of all sizes, are prime targets of the wing morphing concept as their lightweight structures demand high aerodynamic stability while traversing unsteady atmospheric conditions. In this research study, a hybrid morphing technology is developed to aid the trailing edge of the aircraft wing to alter its camber as a monolithic element rather than functioning as conventional appendages like flaps. Kinematic tailoring, actuation techniques involving shape memory alloys (SMA), piezoelectrics – individually fall short of providing a simplistic solution to the conundrum of morphing aircraft wings. On the other hand, the feature of negligible hysteresis while actuating using compliant mechanisms has shown higher levels of applicability and deliverability in morphing wings of even large aircrafts. This research paper delves into designing a wing section model with a periodic, multi-stable compliant structure requiring lower orders of topological optimization. The design is sub-divided into three smaller domains with external hyperelastic connections to achieve deflections ranging from -15° to +15° at the trailing edge of the wing. To facilitate this functioning, a hybrid actuation system by combining the larger bandwidth feature of piezoelectric macro-fibre composites and relatively higher work densities of shape memory alloy wires are used. Finite element analysis is applied to optimize piezoelectric actuation of the internal compliant structure. A coupled fluid-surface interaction analysis is conducted on the wing section during morphing to study the development of the velocity boundary layer at low Reynold’s numbers of airflow.

Keywords: compliant mechanism, hybrid morphing, piezoelectrics, shape memory alloys

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Authors: Lidija R. Jevrić, Sanja O. Podunavac-Kuzmanović, Strahinja Z. Kovačević

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Quantitative structure-retention relationship (QSRR) analysis was used to predict the chromatographic behavior of s-triazine derivatives by using theoretical descriptors computed from the chemical structure. Fundamental basis of the reported investigation is to relate molecular topological descriptors with chromatographic behavior of s-triazine derivatives obtained by reversed-phase (RP) thin layer chromatography (TLC) on silica gel impregnated with paraffin oil and applied ethanol-water (φ = 0.5-0.8; v/v). Retention parameter (RM0) of 14 investigated s-triazine derivatives was used as dependent variable while simple connectivity index different orders were used as independent variables. The best QSRR model for predicting RM0 value was obtained with simple third order connectivity index (3χ) in the second-degree polynomial equation. Numerical values of the correlation coefficient (r=0.915), Fisher's value (F=28.34) and root mean square error (RMSE = 0.36) indicate that model is statistically significant. In order to test the predictive power of the QSRR model leave-one-out cross-validation technique has been applied. The parameters of the internal cross-validation analysis (r2CV=0.79, r2adj=0.81, PRESS=1.89) reflect the high predictive ability of the generated model and it confirms that can be used to predict RM0 value. Multivariate classification technique, hierarchical cluster analysis (HCA), has been applied in order to group molecules according to their molecular connectivity indices. HCA is a descriptive statistical method and it is the most frequently used for important area of data processing such is classification. The HCA performed on simple molecular connectivity indices obtained from the 2D structure of investigated s-triazine compounds resulted in two main clusters in which compounds molecules were grouped according to the number of atoms in the molecule. This is in agreement with the fact that these descriptors were calculated on the basis of the number of atoms in the molecule of the investigated s-triazine derivatives.

Keywords: s-triazines, QSRR, chemometrics, chromatography, molecular descriptors

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Authors: Orhun Aydin, Mark V. Janikas, Rodrigo Alves, Renato Assuncao

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In this paper, a tree-based perturbation methodology for regionalization inference is presented. Regionalization is a constrained optimization problem that aims to create groups with similar attributes while satisfying spatial contiguity constraints. Similar to any constrained optimization problem, the spatial constraint may hinder convergence to some global minima, resulting in spatially contiguous members of a group with dissimilar attributes. This paper presents a general methodology for rigorously perturbing spatial constraints through the use of random spanning trees. The general framework presented can be used to quantify the effect of the spatial constraints in the overall regionalization result. We compare several types of stochastic spanning trees used in inference problems such as fuzzy regionalization and determining the number of regions. Performance of stochastic spanning trees is juxtaposed against the traditional permutation-based hypothesis testing frequently used in spatial statistics. Inference results for fuzzy regionalization and determining the number of regions is presented on the Local Area Personal Incomes for Texas Counties provided by the Bureau of Economic Analysis.

Keywords: regionalization, constrained clustering, probabilistic inference, fuzzy clustering

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Authors: Yu Zhang, Il Kim

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Polypeptides with defined peptide sequences illustrate the power of remarkable applications in drug delivery, tissue engineering, sensing and catalysis. Especially the cyclic polypeptides, the distinctive topological architecture imparts many characteristic properties comparing to linear polypeptides. Here, a facile and highly efficient strategy for the synthesis of linear and cyclic polypeptides is reported using N-heterocyclic carbenes (NHCs)-mediated ring-opening polymerization (ROP) of α-amino acid N-carboxyanhydrides (NCA) in the presence or absence of primary amine initiator. The polymerization proceeds rapidly in a quasi-living manner, allowing access to linear and cyclic polypeptides of well-defined chain length and narrow polydispersity, as evidenced by nuclear magnetic resonance spectrum (1H NMR and 13C NMR spectra) and size exclusion chromatography (SEC) analysis. The cyclic architecture of the polypeptides was further verified by matrix-assisted laser desorption ionization-time of flight (MALDI-TOF) mass spectra (MALDI-TOF MS) and electrospray ionization (ESI) mass spectra, as well as viscosity studies. This approach can also simplify workup procedures and make bulk scale synthesis possible, which thereby opens avenues for practical uses in diverse areas, opening up the new generation of polypeptide synthesis.

Keywords: α-amino acid N-carboxyanhydrides, living polymerization, polypeptides, N-heterocyclic carbenes, ring-opening polymerization

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Authors: Abimbola M. Enitan, John O. Odiyo, Feroz M. Swalaha

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The study of microbial ecology and their function in anaerobic digestion processes are essential to control the biological processes. This is to know the symbiotic relationship between the microorganisms that are involved in the conversion of complex organic matter in the industrial wastewater to simple molecules. In this study, diversity and quantity of bacterial community in the granular sludge taken from the different compartments of a full-scale upflow anaerobic sludge blanket (UASB) reactor treating brewery wastewater was investigated using polymerase chain reaction (PCR) and real-time quantitative PCR (qPCR). The phylogenetic analysis showed three major eubacteria phyla that belong to Proteobacteria, Firmicutes and Chloroflexi in the full-scale UASB reactor, with different groups populating different compartment. The result of qPCR assay showed high amount of eubacteria with increase in concentration along the reactor’s compartment. This study extends our understanding on the diverse, topological distribution and shifts in concentration of microbial communities in the different compartments of a full-scale UASB reactor treating brewery wastewater. The colonization and the trophic interactions among these microbial populations in reducing and transforming complex organic matter within the UASB reactors were established.

Keywords: bacteria, brewery wastewater, real-time quantitative PCR, UASB reactor

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Authors: Alan C. Lin, Tran Anh Son

Abstract:

This study proposes an approach to determine the undercut regions and their releasing directions for slider design of complex parts represented by the file format of STL (STereoLithography). In order to delineate the border of undercut regions, orthogonal cutting planes are firstly employed to automatically find the inner loops of a part model. To discover the facets belonging to undercut regions, attributes are then assigned to the facets of the part model based on the topological relationship of adjacent facets of each inner loop. After that, the undercut regions are separated from other facets in the model. Through the recognized facets of the undercut regions, the concept of 'visibility map (V-map)' is further applied to determine feasible releasing directions for each of the undercut regions. The undercut regions having the same releasing direction are finally grouped to form a slider in the injection mold.

Keywords: solid model, STL data, injection mold design, visibility map

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Authors: Yusri Yusof, Chen Wong Keong

Abstract:

This paper presents the implementation details of a Relational Database Management System of a STEP-technology product model repository. It is able support the implementation of any EXPRESS language schema, although it has been primarily implemented to support mechanical product life cycle applications. This database support the input of STEP part 21 file format from CAD in geometrical and topological data format and support a range of queries for mechanical product life cycle applications. This proposed relational database management system uses entity-to-table method (R1) rather than type-to-table method (R4). The two mapping methods have their own strengths and drawbacks.

Keywords: RDBMS, CAD, ISO 10303, part-21 file

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