Search results for: Search space exploration

Authors: Arti Vaish, Harish Parthasarathy

Abstract:

This paper deals with the formulation of Maxwell-s equations in a cavity resonator in the presence of the gravitational field produced by a blackhole. The metric of space-time due to the blackhole is the Schwarzchild metric. Conventionally, this is expressed in spherical polar coordinates. In order to adapt this metric to our problem, we have considered this metric in a small region close to the blackhole and expressed this metric in a cartesian system locally.

Keywords: Method of moments, General theory of relativity, Electromagnetism, Metric tensor, schwarzchild metric, Wave Equation.

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Authors: Shahzad Hassan, Kamran Saeed

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People are always in search of Wi-Fi hotspots because Internet is a major demand nowadays. But like all other technologies, there is still room for improvement in the Wi-Fi technology with regards to the speed and quality of connectivity. In order to address these aspects, Harald Haas, a professor at the University of Edinburgh, proposed what we know as the Li-Fi (Light Fidelity). Li-Fi is a new technology in the field of wireless communication to provide connectivity within a network environment. It is a two-way mode of wireless communication using light. Basically, the data is transmitted through Light Emitting Diodes which can vary the intensity of light very fast, even faster than the blink of an eye. From the research and experiments conducted so far, it can be said that Li-Fi can increase the speed and reliability of the transfer of data. This paper pays particular attention on the assessment of the performance of this technology. In other words, it is a 5G technology which uses LED as the medium of data transfer. For coverage within the buildings, Wi-Fi is good but Li-Fi can be considered favorable in situations where large amounts of data are to be transferred in areas with electromagnetic interferences. It brings a lot of data related qualities such as efficiency, security as well as large throughputs to the table of wireless communication. All in all, it can be said that Li-Fi is going to be a future phenomenon where the presence of light will mean access to the Internet as well as speedy data transfer.

Keywords: Communication, LED, Li-Fi, Wi-Fi.

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Authors: Hu Haibo, Tu Chunmei, Fu Chunlei, Fu Li, Mao Fan, Ma Yuan

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Chinese Idioms are a type of traditional Chinese idiomatic expressions with specific meanings and stereotypes structure which are widely used in classical Chinese and are still common in vernacular written and spoken Chinese today. Currently, Chinese Idioms are retrieved in glossary with key character or key word in morphology or pronunciation index that can not meet the need of searching semantically. OCIRS is proposed to search the desired idiom in the case of users only knowing its meaning without any key character or key word. The user-s request in a sentence or phrase will be grammatically analyzed in advance by word segmentation, key word extraction and semantic similarity computation, thus can be mapped to the idiom domain ontology which is constructed to provide ample semantic relations and to facilitate description logics-based reasoning for idiom retrieval. The experimental evaluation shows that OCIRS realizes the function of searching idioms via semantics, obtaining preliminary achievement as requested by the users.

Keywords: Chinese idiom, idiom retrieval, semantic searching, ontology, semantics similarity.

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Authors: Sedighe Arabameri, Nasser Salmasi

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In this researcha particle swarm optimization (PSO) algorithm is proposedfor no-wait flowshopsequence dependent setuptime scheduling problem with weighted earliness-tardiness penalties as the criterion (
|, |Σ   " ).The smallestposition value (SPV) rule is applied to convert the continuous value of position vector of particles in PSO to job permutations.A timing algorithm is generated to find the optimal schedule and calculate the objective function value of a given sequence in PSO algorithm. Twodifferent neighborhood structures are applied to improve the solution quality of PSO algorithm.The first one is based on variable neighborhood search (VNS) and the second one is a simple one with invariable structure. In order to compare the performance of two neighborhood structures, random test problems are generated and solved by both neighborhood approaches.Computational results show that the VNS algorithmhas better performance than the other one especially for the large sized problems.

Keywords: minimization of summation of weighed earliness and tardiness, no-wait flowshop scheduling, particle swarm optimization, sequence dependent setup times

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Authors: V. Tereshchenko, D. Taran

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In this paper we propose a new approach to constructing the Delaunay Triangulation and the optimum algorithm for the case of multidimensional spaces (d ≥ 2). Analysing the modern state, it is possible to draw a conclusion, that the ideas for the existing effective algorithms developed for the case of d ≥ 2 are not simple to generalize on a multidimensional case, without the loss of efficiency. We offer for the solving this problem an effective algorithm that satisfies all the given requirements. But theoretical complexity of the problem it is impossible to improve as the Worst - Case Optimality for algorithms of solving such a problem is proved.

Keywords: Delaunay triangulation, multidimensional space, Voronoi Diagram, optimal algorithm.

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Authors: Sidhartha Panda, C. Ardil

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Power system stabilizers (PSS) are now routinely used in the industry to damp out power system oscillations. In this paper, real-coded genetic algorithm (RCGA) optimization technique is applied to design robust power system stabilizer for both singlemachine infinite-bus (SMIB) and multi-machine power system. The design problem of the proposed controller is formulated as an optimization problem and RCGA is employed to search for optimal controller parameters. By minimizing the time-domain based objective function, in which the deviation in the oscillatory rotor speed of the generator is involved; stability performance of the system is improved. The non-linear simulation results are presented under wide range of operating conditions; disturbances at different locations as well as for various fault clearing sequences to show the effectiveness and robustness of the proposed controller and their ability to provide efficient damping of low frequency oscillations.

Keywords: Particle swarm optimization, power system stabilizer, low frequency oscillations, power system stability.

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Authors: Benjamin D. Leiby, Darryl K. Ahner

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This study demonstrates an alternative stochastic imputation approach for large datasets when preferred commercial packages struggle to iterate due to numerical problems. A large country conflict dataset motivates the search to impute missing values well over a common threshold of 20% missingness. The methodology capitalizes on correlation while using model residuals to provide the uncertainty in estimating unknown values. Examination of the methodology provides insight toward choosing linear or nonlinear modeling terms. Static tolerances common in most packages are replaced with tailorable tolerances that exploit residuals to fit each data element. The methodology evaluation includes observing computation time, model fit, and the comparison of known  values to replaced values created through imputation. Overall, the country conflict dataset illustrates promise with modeling first-order interactions, while presenting a need for further refinement that mimics predictive mean matching.

Keywords: Correlation, country conflict, imputation, stochastic regression.

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Authors: Karen Puren, Ernst Drewes, Vera Roos

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This paper explores the sense of place in the Vredefort Dome World Heritage site, South Africa, as an essential input for the formulation of spatial planning proposals for the area. Intangible aspects such as personal and symbolic meanings of sites are currently not integrated in spatial planning in South Africa. This may have a detrimental effect on local inhabitants who have a long history with the site and built up a strong place identity. Involving local inhabitants at an early stage of the planning process and incorporating their attitudes and opinions in future intervention in the area, may also contribute to the acceptance of the legitimacy of future policy. An interdisciplinary and mixed-method research approach was followed in this study in order to identify possible ways to anchor spatial planning proposals in the identity of the place. In essence, the qualitative study revealed that inhabitants reflect a deep and personal relationship with and within the area, which contributes significantly to their sense of emotional security and selfidentity. Results include a strong conservation-orientated attitude with regard to the natural rural character of the site, especially in the inner core.

Keywords: Place identity, Sense of Place, Spatial Planning, Vredefort Dome World Heritage Site.

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Authors: Swarniv Chandra, Parthasona Maji, Basudev Ghosh

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The nonlinear self-interaction of an electrostatic surface wave on a semibounded quantum plasma with relativistic degeneracy is investigated by using quantum hydrodynamic (QHD) model and the Poisson’s equation with appropriate boundary conditions. It is shown that a part of the second harmonic generated through self-interaction does not have a true surface wave character but propagates obliquely away from the plasma-vacuum interface into the bulk of plasma.

Keywords: Harmonic Generation, Quantum Plasma, Quantum Hydrodynamic Model, Relativistic Degeneracy, Surface waves.

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Authors: El Miloud A.R. Reyouchi, Kamal Ghoumid, Koutaiba Amezian, Otman Mrabet

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This paper proposes and analyses the wireless telecommunication system with multiple antennas to the emission and reception MIMO (multiple input multiple output) with space diversity in a OFDM context. In particular it analyses the performance of a DTT (Digital Terrestrial Television) broadcasting system that includes MIMO-OFDM techniques. Different propagation channel models and configurations are considered for each diversity scheme. This study has been carried out in the context of development of the next generation DVB-T/H and WRAN.

Keywords: MIMO, MISO, OFDM, DVB-/H/T2, WRAN.

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Authors: Aliyu Isah Agaie, Masrah Azrifah Azmi Murad, Nurfadhlina Mohd Sharef, Aida Mustapha

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Natural Language Interfaces typically support a restricted language and also have scopes and limitations that naïve users are unaware of, resulting in errors when the users attempt to retrieve information from ontologies. To overcome this challenge, an auto-suggest feature is introduced into the querying process where users are guided through the querying process using interactive query construction system. Guiding users to formulate their queries, while providing them with an unconstrained (or almost unconstrained) way to query the ontology results in better interpretation of the query and ultimately lead to an effective search. The approach described in this paper is unobtrusive and subtly guides the users, so that they have a choice of either selecting from the suggestion list or typing in full. The user is not coerced into accepting system suggestions and can express himself using fragments or full sentences.

Keywords: Auto-suggest, expressiveness, habitability, natural language interface, query interpretation, user guidance.

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Authors: Gabriela Lindemann, Danilo Schmidt, Thomas Schrader, Dietmar Keune

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The amount and heterogeneity of data in biomedical research, notably in interdisciplinary fields, requires new methods for the collection, presentation and analysis of information. Important data from laboratory experiments as well as patient trials are available but come out of distributed resources. The Charité - University Hospital Berlin has established together with the German Research Foundation (DFG) a new information service centre for kidney diseases and transplantation (Open European Nephrology Science Centre - OpEN.SC). Beside a collaborative aspect to create new research groups every single partner or institution of this science information centre making his own data available is allowed to search the whole data pool of the various involved centres. A core task is the implementation of a non-restricting open data structure for the various different data sources. We decided to use a modern RDF model and in a first phase transformed original data coming from the web-based Electronic Patient Record database TBase©.

Keywords: Medical databases, Resource Description Framework (RDF), metadata repository.

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Authors: Thomas Bryan, Veton Kepuska, Ivica Kostanic

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Speaker recognition is performed in high Additive White Gaussian Noise (AWGN) environments using principals of Computational Auditory Scene Analysis (CASA). CASA methods often classify sounds from images in the time-frequency (T-F) plane using spectrograms or cochleargrams as the image. In this paper atomic decomposition implemented by matching pursuit performs a transform from time series speech signals to the T-F plane. The atomic decomposition creates a sparsely populated T-F vector in “weight space” where each populated T-F position contains an amplitude weight. The weight space vector along with the atomic dictionary represents a denoised, compressed version of the original signal. The arraignment or of the atomic indices in the T-F vector are used for classification. Unsupervised feature learning implemented by a sparse autoencoder learns a single dictionary of basis features from a collection of envelope samples from all speakers. The approach is demonstrated using pairs of speakers from the TIMIT data set. Pairs of speakers are selected randomly from a single district. Each speak has 10 sentences. Two are used for training and 8 for testing. Atomic index probabilities are created for each training sentence and also for each test sentence. Classification is performed by finding the lowest Euclidean distance between then probabilities from the training sentences and the test sentences. Training is done at a 30dB Signal-to-Noise Ratio (SNR). Testing is performed at SNR’s of 0 dB, 5 dB, 10 dB and 30dB. The algorithm has a baseline classification accuracy of ~93% averaged over 10 pairs of speakers from the TIMIT data set. The baseline accuracy is attributable to short sequences of training and test data as well as the overall simplicity of the classification algorithm. The accuracy is not affected by AWGN and produces ~93% accuracy at 0dB SNR.

Keywords: Time-frequency plane, atomic decomposition, envelope sampling, Gabor atoms, matching pursuit, sparse dictionary learning, sparse autoencoder.

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Authors: Mihaela Popescu, Alexandru Bitoleanu, Mircea Dobriceanu

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This paper deals with the current space-vector decomposition in three-phase, three-wire systems on the basis of some case studies. We propose four components of the current spacevector in terms of DC and AC components of the instantaneous active and reactive powers. The term of supplementary useless current vector is also pointed out. The analysis shows that the current decomposition which respects the definition of the instantaneous apparent power vector is useful for compensation reasons only if the supply voltages are sinusoidal. A modified definition of the components of the current is proposed for the operation under nonsinusoidal voltage conditions.

Keywords: Active current, Active filtering, p–q theory, Reactive current.

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Authors: José Carlos Rodríguez, Mario Gómez

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This paper analyzes innovation trends in Latin America countries by means of the number of patent applications filed by residents and non residents during the period 1965 to 2012. Making use of patent data released by the World Intellectual Property Organization (WIPO), we search for the presence of multiple structural changes in patent application series in Argentina, Brazil Chile, and Mexico. These changes may suggest that firms’ innovative activity has been modified as a result of implementing a particular science, technology and innovation (STI) policy. Accordingly, the new regulations implemented in these countries during 1980s and 1990s have influenced their intellectual property regimes. The question conducting this research is thus how STI policies in these countries have affected their innovation activity? The results achieved in this research confirm the existence of multiple structural changes in the series of patent applications resulting from STI policies implemented in these countries.

Keywords: Econometric methods, innovation activity, Latin America countries, patents, science, technology and innovation (STI) policy.

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Authors: Sarah Vuningoma, Maria Rosa Lorini, Wallace Chigona

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The potential of mobile phones is evident in their ability to address isolation and loneliness, support the improvement of interpersonal relations, and contribute to the facilitation of assimilation processes. Mobile phones can play a role in facilitating the integration of refugees into a new environment. This study aims to evaluate the impact of mobile phone use on helping refugees navigate the challenges posed by cultural differences in the host country. Semi-structured interviews were employed to collect data for the study, involving a sample size of 27 participants. Participants in the study were refugees based in South Africa, and thematic analysis was the chosen method for data analysis. The research highlights the numerous challenges faced by refugees in their host nation, including a lack of local cultural skills, the separation of family and friends from their countries of origin, hurdles in acquiring legal documentation, and the complexities of assimilating into the unfamiliar community. The use of mobile phones by refugees comes with several advantages, such as the advancement of language and cultural understanding, seamless integration into the host country, streamlined communication, and the exploration of diverse opportunities. Concurrently, mobile phones allow refugees in South Africa to manage the impact of culture shock.

Keywords: Mobile phones, culture shock, refugees, South Africa.

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Authors: Pavel K. Lopatin, Artyom S. Yegorov

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The Algorithm 2 for a n-link manipulator movement amidst arbitrary unknown static obstacles for a case when a sensor system supplies information about local neighborhoods of different points in the configuration space is presented. The Algorithm 2 guarantees the reaching of a target position in a finite number of steps. The Algorithm 2 is reduced to a finite number of calls of a subroutine for planning a trajectory in the presence of known forbidden states. The polynomial approximation algorithm which is used as the subroutine is presented. The results of the Algorithm2 implementation are given.

Keywords: Manipulator, trajectory planning, unknown obstacles.

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Authors: Kazunori Nomura, Hiromichi Ogi, Masaumi Nakahara, Sou Watanabe, Atsuhiro Shibata

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Chemical Processing Facility of Japan Atomic Energy Agency is a basic research field for advanced back-end technology developments with using actual high-level radioactive materials such as irradiated fuels from the fast reactor, high-level liquid waste from reprocessing plant. In the nature of a research facility, various kinds of chemical reagents have been offered for fundamental tests. Most of them were treated properly and stored in the liquid waste vessel equipped in the facility, but some were not treated and remained at the experimental space as a kind of legacy waste. It is required to treat the waste in safety. On the other hand, we formulated the Medium- and Long-Term Management Plan of Japan Atomic Energy Agency Facilities. This comprehensive plan considers Chemical Processing Facility as one of the facilities to be decommissioned. Even if the plan is executed, treatment of the “legacy” waste beforehand must be a necessary step for decommissioning operation. Under this circumstance, we launched a collaborative research project called the STRAD project, which stands for Systematic Treatment of Radioactive liquid waste for Decommissioning, in order to develop the treatment processes for wastes of the nuclear research facility. In this project, decomposition methods of chemicals causing a troublesome phenomenon such as corrosion and explosion have been developed and there is a prospect of their decomposition in the facility by simple method. And solidification of aqueous or organic liquid wastes after the decomposition has been studied by adding cement or coagulants. Furthermore, we treated experimental tools of various materials with making an effort to stabilize and to compact them before the package into the waste container. It is expected to decrease the number of transportation of the solid waste and widen the operation space. Some achievements of these studies will be shown in this paper. The project is expected to contribute beneficial waste management outcome that can be shared world widely.

Keywords: Chemical Processing Facility, medium- and long-term management plan of JAEA Facilities, STRAD project, treatment of radioactive waste.

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Authors: Sokol Gojnik, Zorana; Gojnik, Igor

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Light is the central theme of sacred architecture of all religions and so of Christianity. The aim of this paper is to emphasize the inner sense of light and its constitutive role in Christian sacred architecture. The theme of light in Christian sacred architecture is fundamentally connected to its meaning and symbolism of light in Christian theology and liturgy. This fundamental connection is opening the space to the symbolic and theological comprehending of light which was present throughout the history of Christianity and which is lacking in contemporary sacred architecture.

Keywords: Light, sacred architecture, liturgy, theology, church.

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Authors: In-Geun Lim, Jin-Soo Kim, Chirl-Hwa Lee

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This paper presents a constrained valley detection algorithm. The intent is to find valleys in the map for the path planning that enables a robot or a vehicle to move safely. The constraint to the valley is a desired width and a desired depth to ensure the space for movement when a vehicle passes through the valley. We propose an algorithm to find valleys satisfying these 2 dimensional constraints. The merit of our algorithm is that the pre-processing and the post-processing are not necessary to eliminate undesired small valleys. The algorithm is validated through simulation using digitized elevation data.

Keywords: valley, width, depth, path planning.

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Authors: Bhupendra C. S. Chauhan, P. S. Bisht, O. P. S. Negi

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According to celebrated Hurwitz theorem, there exists four division algebras consisting of R (real numbers), C (complex numbers), H (quaternions) and O (octonions). Keeping in view the utility of octonion variable we have tried to extend the three dimensional vector analysis to seven dimensional one. Starting with the scalar and vector product in seven dimensions, we have redefined the gradient, divergence and curl in seven dimension. It is shown that the identity n(n - 1)(n - 3)(n - 7) = 0 is satisfied only for 0, 1, 3 and 7 dimensional vectors. We have tried to write all the vector inequalities and formulas in terms of seven dimensions and it is shown that same formulas loose their meaning in seven dimensions due to non-associativity of octonions. The vector formulas are retained only if we put certain restrictions on octonions and split octonions.

Keywords: Octonions, Vector Space and seven dimensions

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Authors: Çiğdem Bakır, Mecit Yüzkat

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With the increasing emphasis on water quality worldwide, the search for and expanding the market for new and intelligent monitoring systems has increased. The current method is the laboratory process, where samples are taken from bodies of water, and tests are carried out in laboratories. This method is time-consuming, a waste of manpower and uneconomical. To solve this problem, we used machine learning methods to detect water pollution in our study. We created decision trees with the Orange3 software used in the study and tried to determine all the factors that cause water pollution. An automatic prediction model based on water quality was developed by taking many model inputs such as water temperature, pH, transparency, conductivity, dissolved oxygen, and ammonia nitrogen with machine learning methods. The proposed approach consists of three stages: Preprocessing of the data used, feature detection and classification. We tried to determine the success of our study with different accuracy metrics and the results were presented comparatively. In addition, we achieved approximately 98% success with the decision tree.

Keywords: Decision tree, water quality, water pollution, machine learning.

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Authors: M. M. M. Jaradat, M. K. Al-Qeyyam

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The length of a cycle basis of a graph is the sum of the lengths of its elements. A minimum cycle basis is a cycle basis with minimum length. In this work, a construction of a minimum cycle basis for the wreath product of wheels with stars is presented. Moreover, the length of minimum cycle basis and the length of its longest cycle are calculated.

Keywords: Cycle space, minimum cycle basis, wreath product.

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Authors: R. Uthayakumar, D. Easwaramoorthy

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This paper investigates the fractals generated by the dynamical system of intuitionistic fuzzy contractions in the intuitionistic fuzzy metric spaces by generalizing the Hutchinson-Barnsley theory. We prove some existence and uniqueness theorems of fractals in the standard intuitionistic fuzzy metric spaces by using the intuitionistic fuzzy Banach contraction theorem. In addition to that, we analyze some results on intuitionistic fuzzy fractals in the standard intuitionistic fuzzy metric spaces with respect to the Hausdorff intuitionistic fuzzy metrics.

Keywords: Fractal Analysis, Fixed Point, Contraction, Iterated Function System, Intuitionistic Fuzzy Metric Space.

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Authors: Justyna Rybicka, Ashutosh Tiwari, Shane Enticott

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In the age of automation and computation aiding manufacturing, it is clear that manufacturing systems have become more complex than ever before. Although technological advances provide the capability to gain more value with fewer resources, sometimes utilisation of the manufacturing capabilities available to organisations is difficult to achieve. Flexible manufacturing systems (FMS) provide a unique capability to manufacturing organisations where there is a need for product range diversification by providing line efficiency through production flexibility. This is very valuable in trend driven production set-ups or niche volume production requirements. Although FMS provides flexible and efficient facilities, its optimal set-up is key in achieving production performance. As many variables are interlinked due to the flexibility provided by the FMS, analytical calculations are not always sufficient to predict the FMS’ performance. Simulation modelling is capable of capturing the complexity and constraints associated with FMS. This paper demonstrates how discrete event simulation (DES) can address complexity in an FMS to optimise the production line performance. A case study of an automotive FMS is presented. The DES model demonstrates different configuration options depending on prioritising objectives: utilisation and throughput. Additionally, this paper provides insight into understanding the impact of system set-up constraints on the FMS performance and demonstrates the exploration into the optimal production set-up.

Keywords: Automotive, capacity performance, discrete event simulation, flexible manufacturing system.

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Authors: Hemanth KumarA.R, Sudhakara G., Satyanarayana B.S.

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The Cluster Dimension of a network is defined as, which is the minimum cardinality of a subset S of the set of nodes having the property that for any two distinct nodes x and y, there exist the node Si, s2 (need not be distinct) in S such that ld(x,s1) — d(y, s1)1 > 1 and d(x,s2) < d(x,$) for all s E S — {s2}. In this paper, strictly non overlap¬ping clusters are constructed. The concept of LandMarks for Unique Addressing and Clustering (LMUAC) routing scheme is developed. With the help of LMUAC routing scheme, It is shown that path length (upper bound)PLN,d < PLD, Maximum memory space requirement for the networkMSLmuAc(Az) < MSEmuAc < MSH3L < MSric and Maximum Link utilization factor MLLMUAC(i=3) < MLLMUAC(z03) < M Lc

Keywords: Metric dimension, Cluster dimension, Cluster.

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Authors: Iosif-Viorel Onut, Bin Zhu, Ali A. Ghorbani

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We propose a novel graphical technique (SVision) for intrusion detection, which pictures the network as a community of hosts independently roaming in a 3D space defined by the set of services that they use. The aim of SVision is to graphically cluster the hosts into normal and abnormal ones, highlighting only the ones that are considered as a threat to the network. Our experimental results using DARPA 1999 and 2000 intrusion detection and evaluation datasets show the proposed technique as a good candidate for the detection of various threats of the network such as vertical and horizontal scanning, Denial of Service (DoS), and Distributed DoS (DDoS) attacks.

Keywords: Anomaly Visualization, Network Security, Intrusion Detection.

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Authors: V. Thamizh Arasan, G. Dhivya

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Traffic Density provides an indication of the level of service being provided to the road users. Hence, there is a need to study the traffic flow characteristics with specific reference to density in detail. When the length and speed of the vehicles in a traffic stream vary significantly, the concept of occupancy, rather than density, is more appropriate to describe traffic concentration. When the concept of occupancy is applied to heterogeneous traffic condition, it is necessary to consider the area of the road space and the area of the vehicles as the bases. Hence, a new concept named, 'area-occupancy' is proposed here. It has been found that the estimated area-occupancy gives consistent values irrespective of change in traffic composition.

Keywords: Density Measurement, Heterogeneity, Occupancy, Traffic Flow.

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Authors: A.R.Rizulla, F.S.Tashimova, A.R. Massalimova, A.K.Mynbayeva, G.S.Abdiraiymova

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The importance of happiness understanding research is caused by cardinal changes experiences in system of people values in the post-Soviet countries territory. «The time of changes», which characterized with destruction of old values and not creativeness of new, stimulating experiences by the person of existential vacuum. The given research is actual not only in connection with sense formation, but also in connection with necessity creatively to adapt in integrative space. According to numerous works [1,2,3], we define happiness as the peak experience connected with satisfaction correlated system of needs, dependent on style of subject's coping behavior.

Keywords: Coping behavior, happiness, overcoming, psychological defense.

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Authors: W. P. Hu, J. V. Kumar, Jeffrey J. P. Tsai

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The inhibition of SH2 domain regulated protein-protein interactions is an attractive target for developing an effective chemotherapeutic approach in the treatment of disease. Molecular simulation is a useful tool for developing new drugs and for studying molecular recognition. In this study, we searched potential drug compounds for the inhibition of SH2 domain by performing structural similarity search in PubChem Compound Database. A total of 37 compounds were screened from the database, and then we used the LibDock docking program to evaluate the inhibition effect. The best three compounds (AP22408, CID 71463546 and CID 9917321) were chosen for MD simulations after the LibDock docking. Our results show that the compound CID 9917321 can produce a more stable protein-ligand complex compared to other two currently known inhibitors of Src SH2 domain. The compound CID 9917321 may be useful for the inhibition of SH2 domain based on these computational results. Subsequently experiments are needed to verify the effect of compound CID 9917321 on the SH2 domain in the future studies.

Keywords: Nonpeptide inhibitor, Src SH2 domain, LibDock, molecular dynamics simulation.

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